Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_diMethylformamide.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-128411.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 128413. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 19-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=n,n-diMethylformamide) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=148,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=148,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.73884 -1.73008 2.59417 F -3.54839 -0.92783 1.7853 F -6.99577 -0.93666 -1.37453 O -0.81465 0.21452 -1.28443 N -2.08291 2.01008 0.69959 N 1.54557 -1.07191 0.25438 N -1.81813 2.72078 -0.42026 N -3.62129 3.5672 0.64137 N 8.59596 1.03815 -1.6655 C -1.50689 -0.23371 -0.14926 C -0.8835 -1.60065 0.26833 C -1.33495 0.80447 0.987 C -2.99646 -0.4313 -0.46697 C -0.80849 -2.56248 -0.9216 C 0.4784 -1.43514 0.89064 C -3.94246 -0.76612 0.49898 C -3.46951 -0.27778 -1.76986 C 2.6427 -0.99766 1.08485 C -5.28786 -0.94082 0.22816 C -4.81072 -0.44476 -2.09458 C -3.16641 2.52184 1.30636 C 2.39369 -1.31601 2.3911 C -5.70035 -0.77303 -1.08471 C 3.93486 -0.57702 0.51006 C -2.76696 3.64187 -0.40656 C 5.13271 -0.69865 1.22292 C 3.96453 -0.03932 -0.78157 C 6.33247 -0.28324 0.66825 C 5.16025 0.37737 -1.3451 C 6.35106 0.25949 -0.62106 C 7.59288 0.69025 -1.19986 H -1.54609 -2.02211 1.03078 H -0.27601 1.05863 1.06731 H -1.68699 0.41523 1.94165 H -0.13603 -2.16133 -1.68031 H -1.79818 -2.70476 -1.36232 H -0.43115 -3.53423 -0.5942 H -0.97797 1.16906 -1.37032 H -2.74965 -0.02791 -2.53969 H -5.987 -1.19648 1.01383 H -5.16802 -0.32339 -3.1098 H -3.57592 2.10512 2.21531 H 3.07529 -1.31819 3.22843 H -2.83714 4.39406 -1.17854 H 5.13671 -1.13427 2.21653 H 3.03482 0.04518 -1.33236 H 7.25817 -0.38156 1.224 H 5.17856 0.79594 -2.34514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7484 estimate D2E/DX2 ! ! R2 R(1,22) 1.7179 estimate D2E/DX2 ! ! R3 R(2,16) 1.355 estimate D2E/DX2 ! ! R4 R(3,23) 1.3375 estimate D2E/DX2 ! ! R5 R(4,10) 1.4031 estimate D2E/DX2 ! ! R6 R(4,38) 0.9722 estimate D2E/DX2 ! ! R7 R(5,7) 1.3525 estimate D2E/DX2 ! ! R8 R(5,12) 1.4476 estimate D2E/DX2 ! ! R9 R(5,21) 1.3432 estimate D2E/DX2 ! ! R10 R(6,15) 1.2945 estimate D2E/DX2 ! ! R11 R(6,18) 1.378 estimate D2E/DX2 ! ! R12 R(7,25) 1.3225 estimate D2E/DX2 ! ! R13 R(8,21) 1.3198 estimate D2E/DX2 ! ! R14 R(8,25) 1.3541 estimate D2E/DX2 ! ! R15 R(9,31) 1.1593 estimate D2E/DX2 ! ! R16 R(10,11) 1.5593 estimate D2E/DX2 ! ! R17 R(10,12) 1.5487 estimate D2E/DX2 ! ! R18 R(10,13) 1.5358 estimate D2E/DX2 ! ! R19 R(11,14) 1.5319 estimate D2E/DX2 ! ! R20 R(11,15) 1.5065 estimate D2E/DX2 ! ! R21 R(11,32) 1.0945 estimate D2E/DX2 ! ! R22 R(12,33) 1.092 estimate D2E/DX2 ! ! R23 R(12,34) 1.0894 estimate D2E/DX2 ! ! R24 R(13,16) 1.3929 estimate D2E/DX2 ! ! R25 R(13,17) 1.3946 estimate D2E/DX2 ! ! R26 R(14,35) 1.0903 estimate D2E/DX2 ! ! R27 R(14,36) 1.0927 estimate D2E/DX2 ! ! R28 R(14,37) 1.0926 estimate D2E/DX2 ! ! R29 R(16,19) 1.3835 estimate D2E/DX2 ! ! R30 R(17,20) 1.39 estimate D2E/DX2 ! ! R31 R(17,39) 1.0832 estimate D2E/DX2 ! ! R32 R(18,22) 1.3673 estimate D2E/DX2 ! ! R33 R(18,24) 1.4755 estimate D2E/DX2 ! ! R34 R(19,23) 1.3863 estimate D2E/DX2 ! ! R35 R(19,40) 1.0823 estimate D2E/DX2 ! ! R36 R(20,23) 1.3853 estimate D2E/DX2 ! ! R37 R(20,41) 1.0831 estimate D2E/DX2 ! ! R38 R(21,42) 1.0805 estimate D2E/DX2 ! ! R39 R(22,43) 1.0797 estimate D2E/DX2 ! ! R40 R(24,26) 1.3992 estimate D2E/DX2 ! ! R41 R(24,27) 1.3994 estimate D2E/DX2 ! ! R42 R(25,44) 1.0801 estimate D2E/DX2 ! ! R43 R(26,28) 1.3855 estimate D2E/DX2 ! ! R44 R(26,45) 1.0849 estimate D2E/DX2 ! ! R45 R(27,29) 1.386 estimate D2E/DX2 ! ! R46 R(27,46) 1.0839 estimate D2E/DX2 ! ! R47 R(28,30) 1.399 estimate D2E/DX2 ! ! R48 R(28,47) 1.0842 estimate D2E/DX2 ! ! R49 R(29,30) 1.3986 estimate D2E/DX2 ! ! R50 R(29,48) 1.0843 estimate D2E/DX2 ! ! R51 R(30,31) 1.4362 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2926 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.5925 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.0577 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.3753 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.1233 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.0411 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.5306 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.4834 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.4252 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.9448 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.6244 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.2901 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.2906 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.2244 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.2206 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.07 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.3851 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.2178 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.2061 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.5671 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.8091 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.773 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.7337 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.5211 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.5639 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3954 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.1053 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.5365 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.3581 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.8599 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.5303 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.033 estimate D2E/DX2 ! ! A33 A(35,14,36) 109.0181 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.8283 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.5327 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.7942 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.24 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.9658 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.3082 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.9738 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.7169 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.1623 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.6419 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.1939 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.7207 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.5447 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.7284 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.3515 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.0588 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.5896 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5426 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.5888 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.8686 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.6216 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.6019 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.7763 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.1496 estimate D2E/DX2 ! ! A58 A(1,22,43) 121.0619 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.7839 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5926 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5395 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.8679 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.7677 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.1876 estimate D2E/DX2 ! ! A65 A(26,24,27) 119.0445 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.978 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.618 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.403 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.7499 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.3081 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.9364 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6033 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.7374 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.6593 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.7862 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4612 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.7514 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.9145 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.3742 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.7113 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.8989 estimate D2E/DX2 ! ! A82 A(28,30,31) 119.9505 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.1503 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9223 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9581 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3996 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -179.5122 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.3694 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 178.9117 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -161.2049 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -41.7327 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 79.5802 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 173.8613 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.7541 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -59.434 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 59.7813 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.267 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 112.0514 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -128.7333 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -10.2476 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.1213 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.0132 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -173.3139 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 6.8206 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3085 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 179.5995 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.0121 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.1423 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.1713 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.4796 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.9386 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.2028 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4716 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8844 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.9432 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 72.9379 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.7596 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.5518 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.6708 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.6318 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.1229 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -166.996 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.6935 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 71.0509 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -48.316 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -168.9116 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -171.2737 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 69.3594 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -51.2363 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -50.5056 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -169.8725 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 69.5318 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -174.6375 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 5.326 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 67.2808 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -112.7557 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -54.0843 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.8792 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 63.9319 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.4153 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.2702 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.9953 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 178.6576 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.8026 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.9576 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.6953 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.1597 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 110.1921 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -69.7095 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -125.3679 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 54.7305 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -6.4008 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 173.6977 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.0726 estimate D2E/DX2 ! ! D70 D(10,13,16,19) 179.6784 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.8923 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2865 estimate D2E/DX2 ! ! D73 D(10,13,17,20) -179.8124 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.6811 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.1534 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.3531 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7992 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.0888 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1849 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.7031 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.0688 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9911 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.563 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.4968 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.2877 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -178.9224 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.3609 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.1508 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -168.7032 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 11.4267 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 12.2552 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -167.6149 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9693 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.059 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.1433 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.9463 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9101 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1804 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0311 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8784 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.2835 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.579 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.5867 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -178.5508 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.3671 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.6168 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.5065 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.5096 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.2607 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8729 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 178.8885 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.7238 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.1023 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.833 estimate D2E/DX2 ! ! D115 D(46,27,29,30) -179.914 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.1506 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.1518 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9503 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.4632 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.3353 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.2305 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9714 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.8337 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0356 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738837 -1.730081 2.594168 2 9 0 -3.548389 -0.927829 1.785299 3 9 0 -6.995774 -0.936663 -1.374533 4 8 0 -0.814650 0.214517 -1.284425 5 7 0 -2.082905 2.010080 0.699587 6 7 0 1.545573 -1.071908 0.254378 7 7 0 -1.818132 2.720775 -0.420256 8 7 0 -3.621293 3.567196 0.641366 9 7 0 8.595955 1.038145 -1.665502 10 6 0 -1.506894 -0.233709 -0.149260 11 6 0 -0.883499 -1.600645 0.268333 12 6 0 -1.334947 0.804472 0.987004 13 6 0 -2.996459 -0.431297 -0.466968 14 6 0 -0.808489 -2.562484 -0.921601 15 6 0 0.478403 -1.435142 0.890638 16 6 0 -3.942460 -0.766117 0.498983 17 6 0 -3.469512 -0.277779 -1.769860 18 6 0 2.642701 -0.997658 1.084851 19 6 0 -5.287864 -0.940822 0.228164 20 6 0 -4.810715 -0.444762 -2.094583 21 6 0 -3.166413 2.521839 1.306358 22 6 0 2.393687 -1.316009 2.391099 23 6 0 -5.700352 -0.773031 -1.084711 24 6 0 3.934862 -0.577017 0.510061 25 6 0 -2.766960 3.641874 -0.406561 26 6 0 5.132711 -0.698648 1.222917 27 6 0 3.964526 -0.039323 -0.781568 28 6 0 6.332467 -0.283236 0.668252 29 6 0 5.160250 0.377372 -1.345103 30 6 0 6.351061 0.259489 -0.621059 31 6 0 7.592878 0.690246 -1.199857 32 1 0 -1.546094 -2.022115 1.030784 33 1 0 -0.276013 1.058627 1.067314 34 1 0 -1.686985 0.415228 1.941654 35 1 0 -0.136033 -2.161334 -1.680309 36 1 0 -1.798183 -2.704763 -1.362318 37 1 0 -0.431153 -3.534226 -0.594202 38 1 0 -0.977968 1.169056 -1.370320 39 1 0 -2.749650 -0.027907 -2.539686 40 1 0 -5.987001 -1.196479 1.013829 41 1 0 -5.168016 -0.323392 -3.109800 42 1 0 -3.575919 2.105116 2.215308 43 1 0 3.075285 -1.318188 3.228429 44 1 0 -2.837137 4.394058 -1.178544 45 1 0 5.136708 -1.134267 2.216527 46 1 0 3.034824 0.045175 -1.332363 47 1 0 7.258170 -0.381559 1.224000 48 1 0 5.178560 0.795941 -2.345141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436010 0.000000 3 F 8.729508 4.676439 0.000000 4 O 4.608499 4.266320 6.288054 0.000000 5 N 5.053758 3.457994 6.092746 2.961219 0.000000 6 N 2.560983 5.320989 8.696335 3.097331 4.781497 7 N 5.952727 4.601149 6.410575 2.834624 1.352494 8 N 7.133394 4.638874 5.977936 4.777695 2.189666 9 N 9.356397 12.777252 15.718987 9.454262 10.980727 10 C 3.848225 2.896899 5.667737 1.403107 2.467168 11 C 2.838703 3.139348 6.363944 2.389688 3.829085 12 C 3.647947 2.921894 6.376000 2.403777 1.447598 13 C 5.000983 2.371472 4.132020 2.417768 2.855828 14 C 3.930362 4.184072 6.413341 2.800610 5.016047 15 C 1.748379 4.156060 7.825778 3.020639 4.297250 16 C 5.218579 1.355010 3.586346 3.731673 3.347455 17 C 6.234110 3.614961 3.609008 2.743409 3.640762 18 C 2.537554 6.230979 9.947487 4.363039 5.614826 19 C 6.522425 2.334654 2.342138 4.861314 4.381989 20 C 7.377937 4.108565 2.352641 4.130320 4.612438 21 C 5.915087 3.503641 5.814845 4.191262 1.343152 22 C 1.717912 5.985478 10.123530 5.113259 5.827860 23 C 7.477516 3.590524 1.337494 4.988509 4.900546 24 C 3.985930 7.599233 11.097740 5.138538 6.553054 25 C 7.081870 5.128067 6.307364 4.040908 2.086683 26 C 4.717024 8.702315 12.405787 6.518569 7.725037 27 C 4.965816 7.988876 11.012947 4.812258 6.554792 28 C 6.090255 9.964668 13.499702 7.425765 8.722314 29 C 6.285547 9.345767 12.226875 5.977427 7.701285 30 C 6.767062 10.256676 13.421494 7.196492 8.714382 31 C 8.199420 11.647195 14.680126 8.421401 9.948398 32 H 2.783947 2.403319 6.054979 3.301170 4.081232 33 H 3.337379 3.894863 7.422869 2.556038 2.074932 34 H 3.303443 2.300668 6.403745 3.347960 2.059863 35 H 4.384351 5.017584 6.974910 2.502381 5.182172 36 H 4.800027 4.015994 5.490107 3.081493 5.153859 37 H 3.845714 4.708767 7.102851 3.830999 5.928027 38 H 5.202843 4.578419 6.375583 0.972212 2.492533 39 H 6.436101 4.489247 4.495886 2.319197 3.884692 40 H 6.929581 2.571802 2.605648 5.833189 5.061890 41 H 8.330963 5.191390 2.593830 4.751119 5.429036 42 H 5.785274 3.063400 5.816768 4.842221 2.129679 43 H 2.455796 6.790292 11.079668 6.151961 6.639227 44 H 8.032809 6.132921 6.763820 4.644376 3.127234 45 H 4.454085 8.698246 12.654323 7.035236 8.019404 46 H 4.882698 7.348826 10.078625 3.853495 5.846437 47 H 6.796880 10.834906 14.499498 8.474546 9.656636 48 H 7.105540 9.807729 12.335250 6.114061 7.967018 6 7 8 9 10 6 N 0.000000 7 N 5.114107 0.000000 8 N 6.954678 2.257180 0.000000 9 N 7.605666 10.622386 12.687746 0.000000 10 C 3.191090 2.983167 4.420707 10.294861 0.000000 11 C 2.485990 4.474636 5.860141 10.028109 1.559333 12 C 3.514959 2.426122 3.602706 10.281693 1.548703 13 C 4.643358 3.365441 4.196042 11.746481 1.535833 14 C 3.024294 5.402180 6.922984 10.097598 2.550975 15 C 1.294456 4.925867 6.472482 8.862598 2.542879 16 C 5.501986 4.185234 4.347531 12.851156 2.575977 17 C 5.466192 3.679648 4.541022 12.137464 2.545615 18 C 1.378002 5.999260 7.763517 6.866598 4.396110 19 C 6.834744 5.085940 4.823942 14.151421 3.864996 20 C 6.805390 4.666856 4.999595 13.495256 3.839799 21 C 6.018679 2.199689 1.319811 12.222381 3.530704 22 C 2.311809 6.476014 7.942748 7.776000 4.779051 23 C 7.374681 5.264961 5.112670 14.422277 4.330246 24 C 2.453364 6.696108 8.619003 5.391439 5.492292 25 C 6.422968 1.322454 1.354110 11.725194 4.083395 26 C 3.734294 7.918756 9.755420 4.832543 6.795836 27 C 2.826791 6.417774 8.519177 4.836570 5.511264 28 C 4.869050 8.754496 10.672576 3.509392 7.882028 29 C 4.210064 7.419211 9.551782 3.513310 6.801049 30 C 5.062778 8.534282 10.582178 2.595518 7.887541 31 C 6.464510 9.659086 11.722823 1.159320 9.206699 32 H 3.326275 4.967346 5.974822 10.931437 2.142997 33 H 2.918599 2.711776 4.203005 9.283346 2.159920 34 H 3.938008 3.303236 3.920102 10.915056 2.196696 35 H 2.785258 5.315278 7.096004 9.299704 2.817642 36 H 4.057170 5.506754 6.831980 11.051669 2.768116 37 H 3.269640 6.409291 7.882501 10.175605 3.499801 38 H 3.745640 2.004078 4.096965 9.579367 1.933520 39 H 5.229309 3.593739 4.878895 11.429060 2.702024 40 H 7.571787 5.897537 5.331782 14.994498 4.727691 41 H 7.546539 5.265199 5.621412 13.906354 4.709210 42 H 6.337855 3.227235 2.148728 12.820048 3.916905 43 H 3.353454 7.319266 8.683549 7.744718 5.794932 44 H 7.151098 2.100773 2.147248 11.925388 4.923941 45 H 4.092697 8.377576 10.064168 5.635238 7.109529 46 H 2.446117 5.616223 7.784866 5.658900 4.701565 47 H 5.835282 9.731768 11.588565 3.486323 8.873221 48 H 4.841999 7.507587 9.697241 3.492730 7.111777 11 12 13 14 15 11 C 0.000000 12 C 2.550467 0.000000 13 C 2.524409 2.530174 0.000000 14 C 1.531895 3.905934 3.088019 0.000000 15 C 1.506463 2.883296 3.863349 2.492228 0.000000 16 C 3.179132 3.082862 1.392869 3.881593 4.488320 17 C 3.548474 3.650744 1.394588 3.608388 4.899364 18 C 3.669384 4.367943 5.876141 4.287802 2.216596 19 C 4.453696 4.387191 2.448134 4.900668 5.825209 20 C 4.726781 4.810169 2.437383 4.677440 6.153630 21 C 4.825357 2.530929 3.448852 6.031082 5.395851 22 C 3.914984 4.513384 6.164814 4.773009 2.435957 23 C 5.071267 5.083038 2.794535 5.211437 6.520537 24 C 4.931820 5.468718 7.001359 5.337707 3.581665 25 C 5.611320 3.470380 4.080079 6.526479 6.163700 26 C 6.157890 6.644217 8.307261 6.585643 4.723920 27 C 5.200324 5.650155 6.979107 5.400706 4.110674 28 C 7.346133 7.750739 9.398910 7.662627 5.970461 29 C 6.560688 6.914385 8.243602 6.666930 5.495765 30 C 7.522631 7.871315 9.374276 7.701494 6.296437 31 C 8.902400 9.192468 10.673755 9.013359 7.713832 32 H 1.094532 2.834800 2.622503 2.155891 2.112526 33 H 2.842382 1.091964 3.460451 4.165544 2.611368 34 H 2.740317 1.089403 2.869283 4.223358 3.036019 35 H 2.161084 4.165088 3.556299 1.090301 2.741287 36 H 2.171347 4.248368 2.721427 1.092689 3.445373 37 H 2.165022 4.705460 4.028046 1.092637 2.727306 38 H 3.219527 2.411915 2.729740 3.762242 3.743634 39 H 3.720349 3.889959 2.125982 3.579160 4.916072 40 H 5.173475 5.064201 3.423683 5.694633 6.470980 41 H 5.603592 5.722613 3.422260 5.367236 7.008676 42 H 4.977198 2.867466 3.736813 6.267803 5.543077 43 H 4.951154 5.383291 7.163003 5.818481 3.496104 44 H 6.468896 4.453235 4.880141 7.250856 7.018112 45 H 6.344751 6.866786 8.593237 6.872628 4.852660 46 H 4.541388 5.005087 6.111654 4.662581 3.697075 47 H 8.287716 8.677816 10.393232 8.627342 6.869236 48 H 7.022993 7.316354 8.477298 7.010723 6.126946 16 17 18 19 20 16 C 0.000000 17 C 2.368502 0.000000 18 C 6.615225 6.784302 0.000000 19 C 1.383465 2.781749 7.976904 0.000000 20 C 2.753856 1.390019 8.122063 2.422581 0.000000 21 C 3.473436 4.170473 6.795714 4.201557 4.803212 22 C 6.635453 7.264200 1.367347 7.989072 8.531344 23 C 2.366077 2.385655 8.623456 1.386341 1.385300 24 C 7.879599 7.753215 1.475467 9.234202 9.126159 25 C 4.651042 4.209019 7.281071 5.268675 4.871031 26 C 9.104250 9.117680 2.511696 10.470748 10.485322 27 C 8.042914 7.503233 2.479747 9.350881 8.882187 28 C 10.287660 10.100654 3.781313 11.647240 11.481718 29 C 9.357753 8.665012 3.759446 10.647812 10.032834 30 C 10.404948 9.902124 4.271122 11.731432 11.280624 31 C 11.750365 11.119283 5.707290 13.061897 12.487510 32 H 2.757338 3.819143 4.312591 3.976712 4.786827 33 H 4.134673 4.475933 3.570365 5.460826 5.728987 34 H 2.926439 4.175284 4.634279 4.212036 5.175759 35 H 4.602698 3.829867 4.089207 5.627902 4.997089 36 H 3.438126 2.974842 5.350168 4.221255 3.836556 37 H 4.602908 4.606327 4.324578 5.566837 5.565653 38 H 4.003424 2.908738 4.881778 5.057859 4.221246 39 H 3.346828 1.083176 6.569257 3.864833 2.149389 40 H 2.151842 3.864024 8.632284 1.082323 3.407485 41 H 3.836836 2.163894 8.891402 3.396702 1.083079 42 H 3.365130 4.644467 7.041049 4.019606 5.157689 43 H 7.550060 8.300585 2.210157 8.893045 9.554388 44 H 5.537440 4.751380 8.013874 6.037039 5.305499 45 H 9.247529 9.523228 2.742157 10.614269 10.863347 46 H 7.259099 6.527028 2.661613 8.524938 7.897690 47 H 11.230657 11.138094 4.658486 12.597914 12.516987 48 H 9.681016 8.733440 4.627356 10.917155 10.069148 21 22 23 24 25 21 C 0.000000 22 C 6.842547 0.000000 23 C 4.795230 8.825506 0.000000 24 C 7.788781 2.541581 9.768268 0.000000 25 C 2.085218 7.683735 5.343787 7.972055 0.000000 26 C 8.902469 3.041058 11.076368 1.399214 9.159702 27 C 7.859343 3.763413 9.697427 1.399393 7.681455 28 C 9.924936 4.421404 12.169696 2.420711 9.968013 29 C 8.997905 4.947789 10.924464 2.419518 8.624297 30 C 9.970731 5.216905 12.104447 2.795924 9.727530 31 C 11.198133 6.629601 13.374020 4.232122 10.801281 32 H 4.832069 4.227401 4.826323 5.692130 5.969694 33 H 3.248468 3.810328 6.116342 4.551629 3.879470 34 H 2.651437 4.455454 5.165071 5.885505 4.134211 35 H 6.327361 4.867281 5.765741 4.886713 6.497802 36 H 6.025882 5.795563 4.362978 6.395382 6.490901 37 H 6.911563 4.670356 5.969025 5.387631 7.549014 38 H 3.712670 5.629554 5.114116 5.542608 3.200649 39 H 4.633244 7.240564 3.373248 7.367848 4.244740 40 H 4.676236 8.493944 2.159941 9.953938 5.982962 41 H 5.621762 9.403432 2.141621 9.799495 5.366182 42 H 1.080529 6.882674 4.866937 8.155583 3.144875 43 H 7.576210 1.079677 9.793476 2.945799 8.482169 44 H 3.128636 8.526942 5.908097 8.568719 1.080122 45 H 9.117968 2.754573 11.334484 2.160321 9.600004 46 H 7.179976 4.015974 8.776907 2.142829 6.888690 47 H 10.821665 5.089058 13.168397 3.404745 10.924741 48 H 9.270962 5.886240 11.063502 3.403524 8.659602 26 27 28 29 30 26 C 0.000000 27 C 2.411913 0.000000 28 C 1.385509 2.787224 0.000000 29 C 2.784476 1.385988 2.421589 0.000000 30 C 2.408869 2.410519 1.399006 1.398630 0.000000 31 C 3.721731 3.724537 2.454819 2.456963 1.436199 32 H 6.811381 6.130499 8.076314 7.508490 8.384471 33 H 5.689158 4.754580 6.755135 5.986386 6.885298 34 H 6.947342 6.289844 8.149909 7.595316 8.438124 35 H 6.190948 4.703749 7.133336 5.882857 7.004626 36 H 7.664544 6.375787 8.723215 7.610496 8.703243 37 H 6.503769 5.618847 7.609815 6.865001 7.771192 38 H 6.895911 5.122017 7.727056 6.189113 7.423164 39 H 8.760062 6.940552 9.635399 8.009856 9.305196 40 H 11.132814 10.178180 12.358104 11.502294 12.530781 41 H 11.181155 9.428928 12.105222 10.501348 11.799268 42 H 9.202509 8.392747 10.308915 9.590739 10.487910 43 H 2.939202 4.301897 4.270230 5.304639 5.295123 44 H 9.758132 8.128658 10.457981 8.950961 10.091008 45 H 1.084915 3.400219 2.133366 3.869214 3.386606 46 H 3.388784 1.083910 3.871016 2.151268 3.398428 47 H 2.148982 3.871372 1.084181 3.402578 2.153609 48 H 3.868712 2.148559 3.402449 1.084256 2.152905 31 32 33 34 35 31 C 0.000000 32 H 9.790479 0.000000 33 H 8.197269 3.332478 0.000000 34 H 9.801050 2.605796 1.780246 0.000000 35 H 8.252176 3.059032 4.235230 4.707732 0.000000 36 H 9.987217 2.501299 4.731091 4.545651 1.777407 37 H 9.088347 2.483979 4.886615 4.858587 1.775262 38 H 8.585902 4.033812 2.539093 3.469890 3.449122 39 H 10.453649 4.263059 4.506649 4.626882 3.481527 40 H 13.887881 4.517036 6.140338 4.684933 6.513306 41 H 12.942788 5.757466 6.579510 6.179023 5.544576 42 H 11.764660 4.749455 3.647247 2.549251 6.723931 43 H 6.637181 5.165491 4.642291 5.228741 5.926143 44 H 11.068148 6.907619 4.767424 5.185516 7.107805 45 H 4.586207 6.845006 5.952060 7.002805 6.636414 46 H 4.605381 5.553644 4.212740 5.757743 3.878670 47 H 2.671306 8.957892 7.672197 9.009201 8.141059 48 H 2.674281 8.034879 6.439427 8.102917 6.118200 36 37 38 39 40 36 H 0.000000 37 H 1.773917 0.000000 38 H 3.959708 4.798148 0.000000 39 H 3.075231 4.631912 2.437005 0.000000 40 H 5.046503 6.238451 6.030782 4.947067 0.000000 41 H 4.481115 6.251045 4.775950 2.502166 4.293872 42 H 6.252575 7.041667 4.525736 5.276597 4.261150 43 H 6.837268 5.640784 6.615416 8.298545 9.329753 44 H 7.176800 8.305896 3.727456 4.627541 6.781021 45 H 7.960358 6.682894 7.453860 9.275788 11.188711 46 H 5.560667 5.036863 4.167379 5.909578 9.404236 47 H 9.700714 8.507106 8.773191 10.697984 13.271881 48 H 7.867389 7.299658 6.244384 7.973273 11.828870 41 42 43 44 45 41 H 0.000000 42 H 6.065410 0.000000 43 H 10.445802 7.548771 0.000000 44 H 5.605094 4.159722 9.327802 0.000000 45 H 11.628182 9.295347 2.303744 10.279644 0.000000 46 H 8.401292 7.780183 4.760380 7.308650 4.289944 47 H 13.160369 11.159916 4.731970 11.423395 2.460138 48 H 10.435001 9.957537 6.321233 8.863340 4.953410 46 47 48 46 H 0.000000 47 H 4.955174 0.000000 48 H 2.486961 4.295352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2831172 0.0631166 0.0600435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.7180867044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3106.6758594227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2492 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1507 415. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99585593 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08839 -24.85631 -24.84733 -19.27850 -14.55651 Alpha occ. eigenvalues -- -14.49447 -14.46455 -14.46215 -14.45674 -10.40409 Alpha occ. eigenvalues -- -10.40031 -10.38820 -10.37835 -10.37796 -10.35949 Alpha occ. eigenvalues -- -10.35644 -10.35514 -10.35250 -10.35094 -10.34156 Alpha occ. eigenvalues -- -10.33695 -10.33064 -10.33009 -10.32922 -10.32421 Alpha occ. eigenvalues -- -10.32177 -10.32154 -10.31978 -10.31756 -10.31429 Alpha occ. eigenvalues -- -10.29155 -8.10791 -6.05696 -6.05330 -6.05029 Alpha occ. eigenvalues -- -1.34209 -1.33844 -1.20264 -1.14509 -1.08305 Alpha occ. eigenvalues -- -1.02168 -1.01954 -0.98464 -0.98362 -0.95865 Alpha occ. eigenvalues -- -0.92928 -0.91044 -0.90156 -0.87430 -0.86804 Alpha occ. eigenvalues -- -0.86653 -0.84657 -0.82986 -0.77253 -0.75522 Alpha occ. eigenvalues -- -0.73727 -0.73609 -0.73436 -0.72356 -0.70381 Alpha occ. eigenvalues -- -0.69694 -0.68363 -0.66116 -0.65488 -0.64131 Alpha occ. eigenvalues -- -0.63560 -0.63142 -0.61359 -0.61036 -0.59120 Alpha occ. eigenvalues -- -0.58674 -0.57771 -0.56982 -0.56615 -0.56104 Alpha occ. eigenvalues -- -0.55627 -0.54811 -0.53980 -0.53727 -0.53106 Alpha occ. eigenvalues -- -0.52637 -0.52397 -0.52194 -0.51925 -0.51255 Alpha occ. eigenvalues -- -0.50268 -0.49433 -0.49018 -0.47962 -0.47634 Alpha occ. eigenvalues -- -0.46555 -0.46296 -0.45780 -0.45384 -0.45039 Alpha occ. eigenvalues -- -0.44876 -0.44575 -0.44326 -0.44076 -0.43227 Alpha occ. eigenvalues -- -0.42305 -0.41330 -0.38870 -0.38083 -0.37792 Alpha occ. eigenvalues -- -0.37608 -0.36373 -0.35836 -0.35400 -0.34934 Alpha occ. eigenvalues -- -0.34153 -0.32651 -0.30303 Alpha virt. eigenvalues -- -0.00103 0.03781 0.05152 0.05352 0.06254 Alpha virt. eigenvalues -- 0.06843 0.08440 0.10491 0.11046 0.11705 Alpha virt. eigenvalues -- 0.15662 0.16261 0.17427 0.18120 0.18199 Alpha virt. eigenvalues -- 0.19848 0.20244 0.20715 0.21191 0.22274 Alpha virt. eigenvalues -- 0.22328 0.22861 0.23013 0.23387 0.24300 Alpha virt. eigenvalues -- 0.24763 0.24954 0.25106 0.25886 0.26090 Alpha virt. eigenvalues -- 0.26567 0.27323 0.27870 0.28309 0.28812 Alpha virt. eigenvalues -- 0.29309 0.29721 0.29969 0.31153 0.32206 Alpha virt. eigenvalues -- 0.32873 0.33027 0.33584 0.34598 0.34947 Alpha virt. eigenvalues -- 0.36523 0.37541 0.37968 0.38013 0.39832 Alpha virt. eigenvalues -- 0.40475 0.41056 0.42170 0.43049 0.44495 Alpha virt. eigenvalues -- 0.45415 0.45802 0.46628 0.47815 0.48077 Alpha virt. eigenvalues -- 0.51132 0.51565 0.51908 0.53106 0.56134 Alpha virt. eigenvalues -- 0.56378 0.57651 0.57809 0.58603 0.59571 Alpha virt. eigenvalues -- 0.59677 0.59910 0.60354 0.60868 0.61897 Alpha virt. eigenvalues -- 0.62050 0.62592 0.62754 0.62932 0.64023 Alpha virt. eigenvalues -- 0.64350 0.65079 0.65410 0.66133 0.66212 Alpha virt. eigenvalues -- 0.66426 0.66707 0.67165 0.67468 0.67927 Alpha virt. eigenvalues -- 0.68814 0.69001 0.69781 0.69941 0.70921 Alpha virt. eigenvalues -- 0.71356 0.72722 0.73057 0.73085 0.73417 Alpha virt. eigenvalues -- 0.73934 0.74286 0.74437 0.74727 0.75843 Alpha virt. eigenvalues -- 0.76569 0.77862 0.78727 0.79662 0.80351 Alpha virt. eigenvalues -- 0.80579 0.81642 0.82497 0.82837 0.83925 Alpha virt. eigenvalues -- 0.84609 0.85308 0.86178 0.86536 0.86950 Alpha virt. eigenvalues -- 0.87156 0.87674 0.88030 0.88730 0.89174 Alpha virt. eigenvalues -- 0.89532 0.90440 0.90712 0.91185 0.91699 Alpha virt. eigenvalues -- 0.91934 0.92332 0.92411 0.93689 0.94249 Alpha virt. eigenvalues -- 0.94828 0.94929 0.95952 0.96250 0.96310 Alpha virt. eigenvalues -- 0.97082 0.97491 0.98100 0.98648 0.99387 Alpha virt. eigenvalues -- 1.00352 1.01307 1.01748 1.03016 1.03708 Alpha virt. eigenvalues -- 1.03804 1.04637 1.06123 1.06375 1.06967 Alpha virt. eigenvalues -- 1.07503 1.07954 1.08463 1.09955 1.10587 Alpha virt. eigenvalues -- 1.12019 1.12633 1.13118 1.15286 1.16719 Alpha virt. eigenvalues -- 1.17908 1.19460 1.20307 1.21350 1.21855 Alpha virt. eigenvalues -- 1.23199 1.23630 1.24751 1.24899 1.25904 Alpha virt. eigenvalues -- 1.26963 1.27654 1.29221 1.29868 1.30254 Alpha virt. eigenvalues -- 1.31107 1.31219 1.32154 1.33763 1.35122 Alpha virt. eigenvalues -- 1.35917 1.36910 1.37401 1.39063 1.39447 Alpha virt. eigenvalues -- 1.40196 1.40935 1.42741 1.43494 1.44189 Alpha virt. eigenvalues -- 1.44850 1.45203 1.45478 1.46077 1.46354 Alpha virt. eigenvalues -- 1.46617 1.47219 1.47730 1.48255 1.49544 Alpha virt. eigenvalues -- 1.51078 1.51342 1.51719 1.52733 1.53524 Alpha virt. eigenvalues -- 1.54210 1.55786 1.56550 1.57294 1.58408 Alpha virt. eigenvalues -- 1.59927 1.60035 1.60113 1.61491 1.62310 Alpha virt. eigenvalues -- 1.65216 1.67281 1.68747 1.70845 1.71336 Alpha virt. eigenvalues -- 1.72730 1.74018 1.75790 1.76871 1.78588 Alpha virt. eigenvalues -- 1.80368 1.81443 1.83180 1.83486 1.83700 Alpha virt. eigenvalues -- 1.84701 1.85297 1.85495 1.86761 1.87881 Alpha virt. eigenvalues -- 1.88503 1.88845 1.89299 1.89828 1.90210 Alpha virt. eigenvalues -- 1.90438 1.91492 1.93161 1.93903 1.94544 Alpha virt. eigenvalues -- 1.95525 1.96805 1.97249 1.98420 1.99773 Alpha virt. eigenvalues -- 2.00086 2.00732 2.01047 2.01436 2.01717 Alpha virt. eigenvalues -- 2.01957 2.02488 2.03584 2.04235 2.04928 Alpha virt. eigenvalues -- 2.05096 2.05980 2.06546 2.07026 2.08361 Alpha virt. eigenvalues -- 2.09196 2.09409 2.10385 2.12252 2.13608 Alpha virt. eigenvalues -- 2.13884 2.14546 2.14839 2.15087 2.16619 Alpha virt. eigenvalues -- 2.17357 2.17997 2.18868 2.19302 2.20270 Alpha virt. eigenvalues -- 2.20786 2.21381 2.23238 2.23780 2.24625 Alpha virt. eigenvalues -- 2.26392 2.27122 2.29305 2.30259 2.31093 Alpha virt. eigenvalues -- 2.32096 2.32940 2.33214 2.33937 2.34459 Alpha virt. eigenvalues -- 2.35603 2.35899 2.36385 2.36996 2.37763 Alpha virt. eigenvalues -- 2.38525 2.39338 2.39719 2.41214 2.41646 Alpha virt. eigenvalues -- 2.43568 2.43890 2.44126 2.45624 2.46271 Alpha virt. eigenvalues -- 2.47454 2.48406 2.48562 2.49442 2.49876 Alpha virt. eigenvalues -- 2.50779 2.52612 2.53740 2.54222 2.55038 Alpha virt. eigenvalues -- 2.56331 2.57298 2.57531 2.58321 2.58829 Alpha virt. eigenvalues -- 2.59183 2.60965 2.61930 2.62419 2.64124 Alpha virt. eigenvalues -- 2.64895 2.65659 2.66372 2.66554 2.67104 Alpha virt. eigenvalues -- 2.67421 2.67983 2.68533 2.69679 2.70122 Alpha virt. eigenvalues -- 2.70437 2.72604 2.73219 2.74518 2.74561 Alpha virt. eigenvalues -- 2.75620 2.77197 2.77706 2.78161 2.78497 Alpha virt. eigenvalues -- 2.80459 2.81679 2.83170 2.84190 2.84761 Alpha virt. eigenvalues -- 2.85577 2.86693 2.88050 2.88698 2.90584 Alpha virt. eigenvalues -- 2.91752 2.91863 2.92931 2.94875 2.97420 Alpha virt. eigenvalues -- 2.98357 3.00029 3.00199 3.02081 3.03469 Alpha virt. eigenvalues -- 3.05862 3.06539 3.10432 3.13462 3.13939 Alpha virt. eigenvalues -- 3.14479 3.15687 3.17794 3.19175 3.21499 Alpha virt. eigenvalues -- 3.22528 3.26578 3.27930 3.28114 3.28646 Alpha virt. eigenvalues -- 3.32860 3.34273 3.34881 3.39607 3.40793 Alpha virt. eigenvalues -- 3.44723 3.45045 3.47672 3.48963 3.54829 Alpha virt. eigenvalues -- 3.55747 3.56410 3.56948 3.58906 3.60914 Alpha virt. eigenvalues -- 3.62883 3.64911 3.66061 3.87441 3.89184 Alpha virt. eigenvalues -- 3.92919 4.04957 4.11850 4.14371 4.17283 Alpha virt. eigenvalues -- 4.17530 4.19023 4.22847 4.24132 4.24221 Alpha virt. eigenvalues -- 4.26335 4.27580 4.32099 4.36661 4.40742 Alpha virt. eigenvalues -- 4.45368 4.45730 4.50518 4.51405 4.52740 Alpha virt. eigenvalues -- 4.53097 4.57475 4.61405 4.69169 4.72671 Alpha virt. eigenvalues -- 4.72975 4.85286 4.95215 4.99833 5.41004 Alpha virt. eigenvalues -- 5.80877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.341269 -0.000072 -0.000000 0.000012 0.000026 -0.084884 2 F -0.000072 9.110687 -0.000001 0.000014 -0.001052 -0.000000 3 F -0.000000 -0.000001 9.088220 0.000000 -0.000000 -0.000000 4 O 0.000012 0.000014 0.000000 8.223345 -0.004833 0.003418 5 N 0.000026 -0.001052 -0.000000 -0.004833 6.732781 0.000018 6 N -0.084884 -0.000000 -0.000000 0.003418 0.000018 6.861146 7 N -0.000002 -0.000005 -0.000000 -0.014247 0.268817 0.000002 8 N 0.000000 0.000012 -0.000000 -0.000011 -0.077226 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002317 0.000859 0.000000 0.225101 -0.040820 -0.003004 11 C -0.058886 -0.005587 -0.000000 -0.062889 0.003542 -0.062554 12 C 0.002659 -0.001775 -0.000000 -0.043489 0.234921 -0.003853 13 C -0.000189 -0.058078 0.000025 -0.056365 -0.010933 0.000057 14 C 0.002874 0.000083 -0.000000 -0.002814 -0.000082 -0.005363 15 C 0.308718 -0.000025 0.000000 -0.003199 0.000346 0.459717 16 C -0.000058 0.270449 0.003216 0.002972 -0.000235 -0.000002 17 C 0.000004 0.002830 0.003107 -0.006229 0.000627 0.000003 18 C -0.081085 -0.000000 -0.000000 0.000320 -0.000004 0.440330 19 C -0.000001 -0.037318 -0.036308 -0.000048 -0.000023 0.000000 20 C -0.000000 -0.000030 -0.040004 0.000981 0.000006 0.000000 21 C -0.000002 0.000395 0.000000 -0.000175 0.393476 -0.000000 22 C 0.315444 0.000000 0.000000 -0.000012 -0.000001 -0.111158 23 C -0.000000 0.002525 0.286149 -0.000015 0.000020 0.000000 24 C 0.003278 0.000000 -0.000000 0.000023 -0.000000 -0.067524 25 C 0.000000 -0.000001 0.000000 0.000179 -0.113044 -0.000000 26 C 0.000198 0.000000 0.000000 0.000000 0.000000 0.004391 27 C 0.000138 -0.000000 0.000000 -0.000119 0.000000 -0.006967 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000114 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000803 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000009 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001447 0.012129 0.000000 0.003028 -0.000006 0.003655 33 H -0.001695 0.000168 0.000000 -0.000400 -0.035527 0.002242 34 H 0.001535 0.010767 0.000000 0.003334 -0.032209 0.000185 35 H 0.000204 -0.000001 -0.000000 0.007348 -0.000002 0.007046 36 H -0.000152 0.000005 0.000000 -0.000396 -0.000001 0.000232 37 H 0.000912 -0.000000 0.000000 0.000202 0.000001 -0.000300 38 H 0.000010 0.000001 0.000000 0.292941 -0.007284 0.000012 39 H 0.000000 -0.000017 -0.000019 0.019829 0.000043 -0.000000 40 H 0.000000 -0.000611 -0.001565 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000978 0.000003 -0.000001 -0.000000 42 H -0.000001 0.001338 -0.000000 0.000000 -0.039908 -0.000000 43 H -0.027133 0.000000 -0.000000 -0.000000 0.000000 0.003660 44 H 0.000000 -0.000000 0.000000 0.000003 0.004580 -0.000000 45 H -0.000016 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000111 -0.000000 -0.000000 0.000522 -0.000000 0.016443 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000004 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002317 -0.058886 0.002659 2 F -0.000005 0.000012 0.000000 0.000859 -0.005587 -0.001775 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014247 -0.000011 -0.000000 0.225101 -0.062889 -0.043489 5 N 0.268817 -0.077226 0.000000 -0.040820 0.003542 0.234921 6 N 0.000002 0.000000 -0.000000 -0.003004 -0.062554 -0.003853 7 N 6.815530 -0.065683 -0.000000 -0.000768 0.000049 -0.054574 8 N -0.065683 6.740749 0.000000 -0.000126 0.000000 0.005234 9 N -0.000000 0.000000 6.694925 -0.000000 0.000000 0.000000 10 C -0.000768 -0.000126 -0.000000 4.914373 0.355556 0.340544 11 C 0.000049 0.000000 0.000000 0.355556 5.115132 -0.051585 12 C -0.054574 0.005234 0.000000 0.340544 -0.051585 5.028226 13 C -0.001038 -0.000661 -0.000000 0.285113 -0.066495 -0.068069 14 C -0.000001 -0.000000 -0.000000 -0.044119 0.353606 0.004915 15 C -0.000017 0.000000 0.000000 -0.040231 0.321075 -0.007600 16 C 0.000032 -0.000183 0.000000 -0.050225 0.000069 -0.004936 17 C 0.000773 -0.000132 -0.000000 -0.041228 -0.003333 0.003628 18 C 0.000000 -0.000000 -0.000000 0.000263 0.004077 -0.000139 19 C 0.000001 -0.000021 0.000000 0.005035 0.000068 -0.000186 20 C -0.000065 0.000016 0.000000 0.005416 -0.000060 -0.000087 21 C -0.105024 0.510623 0.000000 -0.002227 -0.000006 -0.034564 22 C 0.000000 -0.000000 -0.000000 0.000043 0.002653 -0.000219 23 C 0.000004 -0.000001 0.000000 -0.000171 0.000003 0.000008 24 C 0.000000 0.000000 0.000013 -0.000003 -0.000081 0.000013 25 C 0.471321 0.462971 0.000000 0.000494 0.000008 0.007904 26 C 0.000000 0.000000 -0.000093 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000092 -0.000002 -0.000017 -0.000000 28 C -0.000000 -0.000000 0.000127 -0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 0.000202 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.096864 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.918697 -0.000000 0.000000 0.000000 32 H 0.000004 -0.000000 -0.000000 -0.034794 0.387535 -0.004118 33 H 0.000272 -0.000191 -0.000000 -0.037795 -0.008458 0.384057 34 H 0.003696 0.000221 0.000000 -0.027540 -0.002167 0.375697 35 H 0.000000 0.000000 -0.000000 -0.007608 -0.032568 0.000194 36 H 0.000000 -0.000000 0.000000 -0.006677 -0.032235 0.000055 37 H 0.000000 0.000000 0.000000 0.004424 -0.031065 -0.000059 38 H 0.049607 0.000249 -0.000000 -0.029618 0.006106 -0.007830 39 H -0.000001 -0.000001 -0.000000 -0.012038 -0.000074 0.000505 40 H 0.000000 -0.000000 0.000000 -0.000071 0.000001 0.000000 41 H -0.000001 0.000000 0.000000 -0.000083 0.000001 0.000001 42 H 0.002557 -0.026342 0.000000 -0.000025 0.000007 0.001571 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000029 0.000000 44 H -0.044707 -0.038107 -0.000000 0.000004 0.000000 -0.000123 45 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000004 -0.000065 -0.000003 47 H -0.000000 -0.000000 0.000527 0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000510 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S -0.000189 0.002874 0.308718 -0.000058 0.000004 -0.081085 2 F -0.058078 0.000083 -0.000025 0.270449 0.002830 -0.000000 3 F 0.000025 -0.000000 0.000000 0.003216 0.003107 -0.000000 4 O -0.056365 -0.002814 -0.003199 0.002972 -0.006229 0.000320 5 N -0.010933 -0.000082 0.000346 -0.000235 0.000627 -0.000004 6 N 0.000057 -0.005363 0.459717 -0.000002 0.000003 0.440330 7 N -0.001038 -0.000001 -0.000017 0.000032 0.000773 0.000000 8 N -0.000661 -0.000000 0.000000 -0.000183 -0.000132 -0.000000 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.285113 -0.044119 -0.040231 -0.050225 -0.041228 0.000263 11 C -0.066495 0.353606 0.321075 0.000069 -0.003333 0.004077 12 C -0.068069 0.004915 -0.007600 -0.004936 0.003628 -0.000139 13 C 5.206642 -0.010393 0.005318 0.441448 0.513854 0.000012 14 C -0.010393 4.975656 -0.052065 -0.000566 -0.000005 0.000232 15 C 0.005318 -0.052065 5.122734 0.000159 -0.000140 -0.069741 16 C 0.441448 -0.000566 0.000159 4.623824 -0.020062 -0.000000 17 C 0.513854 -0.000005 -0.000140 -0.020062 4.945570 -0.000000 18 C 0.000012 0.000232 -0.069741 -0.000000 -0.000000 4.690678 19 C -0.078970 -0.000029 0.000000 0.451588 -0.033597 0.000000 20 C -0.045348 -0.000052 0.000002 -0.030555 0.452407 -0.000000 21 C 0.003214 -0.000000 -0.000006 0.002987 -0.000063 0.000000 22 C -0.000001 -0.000055 -0.067391 0.000000 -0.000000 0.523603 23 C -0.023800 0.000014 0.000000 -0.007756 -0.016755 0.000000 24 C 0.000000 -0.000009 0.012666 0.000000 -0.000000 0.345008 25 C 0.000633 -0.000000 0.000000 -0.000001 0.000685 -0.000000 26 C 0.000000 -0.000000 -0.000065 -0.000000 -0.000000 -0.048178 27 C -0.000000 -0.000004 -0.000138 0.000000 0.000000 -0.041025 28 C -0.000000 0.000000 0.000003 0.000000 0.000000 0.006310 29 C -0.000000 0.000000 -0.000021 0.000000 0.000000 0.006763 30 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000367 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000006 32 H -0.009078 -0.031723 -0.036813 0.000450 0.000289 -0.000085 33 H 0.005754 -0.000128 0.003786 0.000133 -0.000076 0.001138 34 H -0.004206 -0.000041 0.000686 0.001102 -0.000444 -0.000011 35 H -0.000242 0.393980 -0.009276 -0.000026 0.000373 0.000082 36 H 0.007408 0.385327 0.005565 0.000563 0.001594 -0.000002 37 H 0.000011 0.389427 -0.002287 0.000029 0.000008 -0.000061 38 H 0.000256 -0.000048 -0.000004 0.000050 0.000248 -0.000002 39 H -0.036864 0.000385 -0.000022 0.004441 0.374354 -0.000000 40 H 0.004418 0.000000 -0.000000 -0.026771 -0.000136 -0.000000 41 H 0.003105 -0.000001 -0.000000 0.000254 -0.028002 -0.000000 42 H -0.000045 -0.000000 0.000000 -0.000068 -0.000003 -0.000000 43 H -0.000000 0.000001 0.002098 -0.000000 0.000000 -0.005644 44 H 0.000007 0.000000 -0.000000 0.000000 0.000012 0.000000 45 H 0.000000 0.000000 -0.000001 -0.000000 -0.000000 -0.008960 46 H 0.000001 -0.000000 -0.000364 -0.000000 -0.000000 -0.009788 47 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000146 48 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000143 19 20 21 22 23 24 1 S -0.000001 -0.000000 -0.000002 0.315444 -0.000000 0.003278 2 F -0.037318 -0.000030 0.000395 0.000000 0.002525 0.000000 3 F -0.036308 -0.040004 0.000000 0.000000 0.286149 -0.000000 4 O -0.000048 0.000981 -0.000175 -0.000012 -0.000015 0.000023 5 N -0.000023 0.000006 0.393476 -0.000001 0.000020 -0.000000 6 N 0.000000 0.000000 -0.000000 -0.111158 0.000000 -0.067524 7 N 0.000001 -0.000065 -0.105024 0.000000 0.000004 0.000000 8 N -0.000021 0.000016 0.510623 -0.000000 -0.000001 0.000000 9 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000013 10 C 0.005035 0.005416 -0.002227 0.000043 -0.000171 -0.000003 11 C 0.000068 -0.000060 -0.000006 0.002653 0.000003 -0.000081 12 C -0.000186 -0.000087 -0.034564 -0.000219 0.000008 0.000013 13 C -0.078970 -0.045348 0.003214 -0.000001 -0.023800 0.000000 14 C -0.000029 -0.000052 -0.000000 -0.000055 0.000014 -0.000009 15 C 0.000000 0.000002 -0.000006 -0.067391 0.000000 0.012666 16 C 0.451588 -0.030555 0.002987 0.000000 -0.007756 0.000000 17 C -0.033597 0.452407 -0.000063 -0.000000 -0.016755 -0.000000 18 C 0.000000 -0.000000 0.000000 0.523603 0.000000 0.345008 19 C 5.227358 -0.085131 0.000067 0.000000 0.461816 0.000000 20 C -0.085131 5.070159 0.000028 0.000000 0.512512 -0.000000 21 C 0.000067 0.000028 4.693845 0.000000 -0.000065 -0.000000 22 C 0.000000 0.000000 0.000000 5.426653 -0.000000 -0.072552 23 C 0.461816 0.512512 -0.000065 -0.000000 4.474426 -0.000000 24 C 0.000000 -0.000000 -0.000000 -0.072552 -0.000000 4.819770 25 C -0.000012 -0.000017 -0.124290 0.000000 -0.000003 0.000000 26 C 0.000000 -0.000000 0.000000 -0.017523 0.000000 0.547697 27 C -0.000000 0.000000 0.000000 0.011299 -0.000000 0.499206 28 C -0.000000 0.000000 0.000000 0.000118 -0.000000 -0.028893 29 C -0.000000 0.000000 0.000000 -0.000211 0.000000 -0.032311 30 C 0.000000 -0.000000 -0.000000 0.000004 0.000000 -0.021417 31 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000890 32 H 0.000066 0.000025 -0.000010 0.000084 -0.000022 0.000003 33 H 0.000003 0.000001 0.002036 -0.000021 -0.000000 -0.000040 34 H 0.000297 0.000004 -0.002059 -0.000062 -0.000008 0.000000 35 H 0.000001 0.000002 -0.000000 0.000026 -0.000000 -0.000026 36 H -0.000111 -0.000014 0.000000 0.000002 -0.000007 -0.000000 37 H -0.000001 0.000002 0.000000 -0.000052 -0.000000 0.000001 38 H 0.000006 -0.000056 0.001016 0.000001 -0.000004 -0.000001 39 H 0.000154 -0.026412 0.000000 0.000000 0.002656 -0.000000 40 H 0.366719 0.004702 0.000002 0.000000 -0.026900 -0.000000 41 H 0.004921 0.376279 0.000000 0.000000 -0.032698 -0.000000 42 H -0.000041 0.000005 0.393476 -0.000000 -0.000002 -0.000000 43 H -0.000000 -0.000000 -0.000000 0.366862 0.000000 -0.005286 44 H 0.000000 0.000001 0.005611 -0.000000 -0.000000 0.000000 45 H -0.000000 -0.000000 -0.000000 0.004257 0.000000 -0.033389 46 H 0.000000 -0.000000 -0.000000 0.000638 0.000000 -0.039793 47 H -0.000000 0.000000 0.000000 0.000003 0.000000 0.002211 48 H -0.000000 0.000000 0.000000 0.000001 -0.000000 0.002513 25 26 27 28 29 30 1 S 0.000000 0.000198 0.000138 0.000000 0.000016 -0.000001 2 F -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000179 0.000000 -0.000119 -0.000000 -0.000000 0.000000 5 N -0.113044 0.000000 0.000000 0.000000 0.000000 -0.000000 6 N -0.000000 0.004391 -0.006967 -0.000114 0.000803 -0.000009 7 N 0.471321 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 N 0.462971 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 N 0.000000 -0.000093 -0.000092 0.000127 0.000202 -0.096864 10 C 0.000494 -0.000000 -0.000002 -0.000000 0.000000 0.000000 11 C 0.000008 0.000003 -0.000017 -0.000000 -0.000000 0.000000 12 C 0.007904 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 C 0.000633 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C -0.000000 -0.000000 -0.000004 0.000000 0.000000 0.000000 15 C 0.000000 -0.000065 -0.000138 0.000003 -0.000021 0.000000 16 C -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000685 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.048178 -0.041025 0.006310 0.006763 0.000367 19 C -0.000012 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000017 -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.124290 0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.017523 0.011299 0.000118 -0.000211 0.000004 23 C -0.000003 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.547697 0.499206 -0.028893 -0.032311 -0.021417 25 C 4.681671 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 C -0.000000 4.948401 -0.059776 0.511586 -0.047756 -0.042185 27 C 0.000000 -0.059776 4.982020 -0.046348 0.489322 -0.039364 28 C 0.000000 0.511586 -0.046348 4.851629 -0.028389 0.539196 29 C -0.000000 -0.047756 0.489322 -0.028389 4.879415 0.534765 30 C -0.000000 -0.042185 -0.039364 0.539196 0.534765 4.910621 31 C 0.000000 0.004832 0.004447 -0.038724 -0.038615 0.241597 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000091 -0.000001 -0.000005 -0.000000 0.000000 0.000000 34 H -0.000279 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000009 -0.000000 0.000001 0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 38 H -0.000311 -0.000000 0.000002 0.000000 0.000000 -0.000000 39 H 0.000020 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 42 H 0.005065 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002389 -0.000177 0.000086 0.000002 -0.000000 44 H 0.405418 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 45 H -0.000000 0.376708 0.004138 -0.029596 0.000456 0.003025 46 H -0.000000 0.004175 0.378370 0.000376 -0.032029 0.003270 47 H 0.000000 -0.024991 0.000490 0.381472 0.003424 -0.038219 48 H 0.000000 0.000438 -0.025435 0.003489 0.382131 -0.039190 31 32 33 34 35 36 1 S -0.000000 -0.001447 -0.001695 0.001535 0.000204 -0.000152 2 F 0.000000 0.012129 0.000168 0.010767 -0.000001 0.000005 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003028 -0.000400 0.003334 0.007348 -0.000396 5 N -0.000000 -0.000006 -0.035527 -0.032209 -0.000002 -0.000001 6 N -0.000000 0.003655 0.002242 0.000185 0.007046 0.000232 7 N -0.000000 0.000004 0.000272 0.003696 0.000000 0.000000 8 N -0.000000 -0.000000 -0.000191 0.000221 0.000000 -0.000000 9 N 0.918697 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C -0.000000 -0.034794 -0.037795 -0.027540 -0.007608 -0.006677 11 C 0.000000 0.387535 -0.008458 -0.002167 -0.032568 -0.032235 12 C 0.000000 -0.004118 0.384057 0.375697 0.000194 0.000055 13 C -0.000000 -0.009078 0.005754 -0.004206 -0.000242 0.007408 14 C -0.000000 -0.031723 -0.000128 -0.000041 0.393980 0.385327 15 C 0.000000 -0.036813 0.003786 0.000686 -0.009276 0.005565 16 C 0.000000 0.000450 0.000133 0.001102 -0.000026 0.000563 17 C -0.000000 0.000289 -0.000076 -0.000444 0.000373 0.001594 18 C -0.000006 -0.000085 0.001138 -0.000011 0.000082 -0.000002 19 C 0.000000 0.000066 0.000003 0.000297 0.000001 -0.000111 20 C 0.000000 0.000025 0.000001 0.000004 0.000002 -0.000014 21 C -0.000000 -0.000010 0.002036 -0.002059 -0.000000 0.000000 22 C -0.000000 0.000084 -0.000021 -0.000062 0.000026 0.000002 23 C 0.000000 -0.000022 -0.000000 -0.000008 -0.000000 -0.000007 24 C 0.000890 0.000003 -0.000040 0.000000 -0.000026 -0.000000 25 C 0.000000 0.000000 0.000091 -0.000279 -0.000000 -0.000000 26 C 0.004832 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004447 0.000000 -0.000005 0.000000 -0.000009 0.000000 28 C -0.038724 0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 C -0.038615 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.241597 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.648076 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.560993 0.000205 0.001874 0.004176 -0.002763 33 H -0.000000 0.000205 0.514341 -0.019055 0.000018 -0.000000 34 H -0.000000 0.001874 -0.019055 0.510166 -0.000002 -0.000001 35 H -0.000000 0.004176 0.000018 -0.000002 0.535138 -0.025226 36 H -0.000000 -0.002763 -0.000000 -0.000001 -0.025226 0.558140 37 H 0.000000 -0.003973 0.000000 -0.000007 -0.026324 -0.025981 38 H -0.000000 -0.000165 0.000577 0.000128 -0.000147 -0.000046 39 H 0.000000 -0.000016 -0.000017 -0.000032 0.000047 0.000024 40 H 0.000000 0.000005 -0.000000 -0.000000 -0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 42 H -0.000000 -0.000006 -0.000038 0.001243 0.000000 -0.000000 43 H 0.000000 -0.000002 -0.000006 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000004 -0.000000 -0.000000 45 H -0.000183 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000167 0.000000 0.000044 0.000000 0.000128 -0.000000 47 H -0.004115 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.004267 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000912 0.000010 0.000000 0.000000 0.000000 -0.000001 2 F -0.000000 0.000001 -0.000017 -0.000611 0.000001 0.001338 3 F 0.000000 0.000000 -0.000019 -0.001565 -0.000978 -0.000000 4 O 0.000202 0.292941 0.019829 0.000000 0.000003 0.000000 5 N 0.000001 -0.007284 0.000043 0.000000 -0.000001 -0.039908 6 N -0.000300 0.000012 -0.000000 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.049607 -0.000001 0.000000 -0.000001 0.002557 8 N 0.000000 0.000249 -0.000001 -0.000000 0.000000 -0.026342 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004424 -0.029618 -0.012038 -0.000071 -0.000083 -0.000025 11 C -0.031065 0.006106 -0.000074 0.000001 0.000001 0.000007 12 C -0.000059 -0.007830 0.000505 0.000000 0.000001 0.001571 13 C 0.000011 0.000256 -0.036864 0.004418 0.003105 -0.000045 14 C 0.389427 -0.000048 0.000385 0.000000 -0.000001 -0.000000 15 C -0.002287 -0.000004 -0.000022 -0.000000 -0.000000 0.000000 16 C 0.000029 0.000050 0.004441 -0.026771 0.000254 -0.000068 17 C 0.000008 0.000248 0.374354 -0.000136 -0.028002 -0.000003 18 C -0.000061 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000154 0.366719 0.004921 -0.000041 20 C 0.000002 -0.000056 -0.026412 0.004702 0.376279 0.000005 21 C 0.000000 0.001016 0.000000 0.000002 0.000000 0.393476 22 C -0.000052 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002656 -0.026900 -0.032698 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000311 0.000020 -0.000000 0.000000 0.005065 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.003973 -0.000165 -0.000016 0.000005 0.000000 -0.000006 33 H 0.000000 0.000577 -0.000017 -0.000000 -0.000000 -0.000038 34 H -0.000007 0.000128 -0.000032 -0.000000 0.000000 0.001243 35 H -0.026324 -0.000147 0.000047 -0.000000 -0.000000 0.000000 36 H -0.025981 -0.000046 0.000024 -0.000001 -0.000002 -0.000000 37 H 0.556261 0.000002 0.000008 0.000000 0.000000 0.000000 38 H 0.000002 0.346959 -0.000522 -0.000000 0.000001 -0.000016 39 H 0.000008 -0.000522 0.517292 0.000008 -0.003862 0.000000 40 H 0.000000 -0.000000 0.000008 0.498196 -0.000095 0.000012 41 H 0.000000 0.000001 -0.003862 -0.000095 0.514116 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000012 -0.000000 0.458726 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000024 -0.000002 -0.000000 -0.000000 -0.000085 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000004 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.027133 0.000000 -0.000016 0.000111 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000522 -0.000000 -0.000000 5 N 0.000000 0.004580 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003660 -0.000000 0.000014 0.016443 0.000001 -0.000004 7 N 0.000000 -0.044707 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.038107 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000527 0.000510 10 C 0.000000 0.000004 -0.000000 0.000004 0.000000 -0.000000 11 C -0.000029 0.000000 0.000000 -0.000065 0.000000 0.000000 12 C 0.000000 -0.000123 0.000000 -0.000003 -0.000000 0.000000 13 C -0.000000 0.000007 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 C 0.002098 -0.000000 -0.000001 -0.000364 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000012 -0.000000 -0.000000 0.000000 0.000000 18 C -0.005644 0.000000 -0.008960 -0.009788 -0.000146 -0.000143 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005611 -0.000000 -0.000000 0.000000 0.000000 22 C 0.366862 -0.000000 0.004257 0.000638 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005286 0.000000 -0.033389 -0.039793 0.002211 0.002513 25 C 0.000000 0.405418 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002389 -0.000000 0.376708 0.004175 -0.024991 0.000438 27 C -0.000177 0.000000 0.004138 0.378370 0.000490 -0.025435 28 C 0.000086 -0.000000 -0.029596 0.000376 0.381472 0.003489 29 C 0.000002 -0.000000 0.000456 -0.032029 0.003424 0.382131 30 C -0.000000 -0.000000 0.003025 0.003270 -0.038219 -0.039190 31 C 0.000000 0.000000 -0.000183 -0.000167 -0.004115 -0.004267 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000044 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000128 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000024 -0.000000 0.000004 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000085 -0.000000 -0.000000 0.000000 0.000000 43 H 0.459491 -0.000000 0.001695 -0.000009 -0.000001 0.000000 44 H -0.000000 0.490752 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001695 -0.000000 0.527949 -0.000117 -0.003641 0.000013 46 H -0.000009 -0.000000 -0.000117 0.518655 0.000012 -0.003733 47 H -0.000001 0.000000 -0.003641 0.000012 0.508676 -0.000118 48 H 0.000000 0.000000 0.000013 -0.003733 -0.000118 0.510892 Mulliken charges: 1 1 S 0.280532 2 F -0.307688 3 F -0.301841 4 O -0.588334 5 N -0.276012 6 N -0.457640 7 N -0.326532 8 N -0.511389 9 N -0.517950 10 C 0.244261 11 C -0.131336 12 C -0.106921 13 C -0.006503 14 C -0.359003 15 C 0.046534 16 C 0.337679 17 C -0.150161 18 C 0.245832 19 C -0.246300 20 C -0.194716 21 C 0.261715 22 C -0.382435 23 C 0.368074 24 C 0.068036 25 C 0.201496 26 C -0.160252 27 C -0.149956 28 C -0.122329 29 C -0.117970 30 C 0.044404 31 C 0.267537 32 H 0.150501 33 H 0.188589 34 H 0.177185 35 H 0.152690 36 H 0.134702 37 H 0.138819 38 H 0.347905 39 H 0.160133 40 H 0.182084 41 H 0.167042 42 H 0.202577 43 H 0.202002 44 H 0.176658 45 H 0.157646 46 H 0.163315 47 H 0.174414 48 H 0.172903 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.280532 2 F -0.307688 3 F -0.301841 4 O -0.240429 5 N -0.276012 6 N -0.457640 7 N -0.326532 8 N -0.511389 9 N -0.517950 10 C 0.244261 11 C 0.019165 12 C 0.258853 13 C -0.006503 14 C 0.067209 15 C 0.046534 16 C 0.337679 17 C 0.009972 18 C 0.245832 19 C -0.064216 20 C -0.027674 21 C 0.464293 22 C -0.180433 23 C 0.368074 24 C 0.068036 25 C 0.378155 26 C -0.002606 27 C 0.013360 28 C 0.052084 29 C 0.054933 30 C 0.044404 31 C 0.267537 Electronic spatial extent (au): = 17233.8866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8897 Y= -3.4414 Z= 5.3697 Tot= 8.0366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.2701 YY= -189.7606 ZZ= -165.7090 XY= -5.4582 XZ= 26.3577 YZ= -6.2966 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3569 YY= 12.1526 ZZ= 36.2042 XY= -5.4582 XZ= 26.3577 YZ= -6.2966 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -588.3511 YYY= 10.6668 ZZZ= -38.4358 XYY= 10.7709 XXY= -157.6576 XXZ= 225.5992 XZZ= -30.5465 YZZ= 13.6002 YYZ= -34.5525 XYZ= 21.2989 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25298.4470 YYYY= -2850.6477 ZZZZ= -1918.2377 XXXY= -737.0388 XXXZ= 1657.6659 YYYX= 371.8095 YYYZ= 88.7835 ZZZX= 51.5573 ZZZY= 174.4743 XXYY= -3856.4179 XXZZ= -3361.6114 YYZZ= -787.6923 XXYZ= 101.2748 YYXZ= 62.5806 ZZXY= -35.8469 N-N= 3.106675859423D+03 E-N=-1.041398005527D+04 KE= 1.781681984319D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001122306 0.000508384 -0.001374009 2 9 -0.000392508 0.000007924 -0.001783262 3 9 -0.002453232 -0.000231675 -0.000645588 4 8 0.001335644 0.001314618 -0.001847483 5 7 -0.002171510 0.000956791 0.000817426 6 7 0.000939789 0.000316285 -0.001872971 7 7 -0.000929459 0.001325976 0.000343973 8 7 -0.000415610 0.001293620 -0.001198017 9 7 0.001317872 0.000471799 -0.000638292 10 6 -0.001331846 -0.000805026 0.002150125 11 6 -0.000500744 0.000008532 0.000526379 12 6 0.000319055 -0.001271003 0.000833623 13 6 0.000282022 0.000157380 -0.000559248 14 6 -0.000234608 -0.000036854 0.000475339 15 6 -0.001839526 -0.000820766 0.002454711 16 6 0.000389066 -0.000372869 0.002124995 17 6 0.000621557 0.000005211 0.000235273 18 6 0.000235016 -0.000082516 0.000736273 19 6 -0.000791811 -0.000034869 -0.000041600 20 6 -0.001036711 0.000113872 -0.000870158 21 6 0.001953360 -0.004399866 0.002752659 22 6 -0.000018984 -0.000162357 0.000073703 23 6 0.003607371 0.000252139 0.001106890 24 6 -0.000588829 0.000007363 0.000217376 25 6 0.001218061 0.001424686 -0.002958224 26 6 0.000512957 -0.000600725 0.001208438 27 6 0.000421392 0.000075037 -0.000225359 28 6 0.001325755 -0.000132221 0.000753968 29 6 -0.000220292 0.000804198 -0.002158144 30 6 -0.000406229 -0.000144141 0.000213590 31 6 -0.002202372 -0.000702341 0.000882287 32 1 0.000423768 -0.000005652 -0.000514126 33 1 -0.000354654 0.000337551 0.000446337 34 1 0.000268025 0.000430232 -0.000263647 35 1 -0.000104793 -0.000472223 -0.000412769 36 1 0.000136368 -0.000071867 -0.000052246 37 1 -0.000148426 0.000117718 0.000006208 38 1 -0.000657159 -0.000186010 -0.000416446 39 1 -0.000609656 0.000160737 -0.000372625 40 1 0.000097476 -0.000031933 0.000260432 41 1 0.000308467 0.000041510 -0.000250281 42 1 0.000342471 -0.000044365 0.000092041 43 1 -0.000048413 -0.000164690 0.000320402 44 1 0.000089293 0.000107348 -0.000315487 45 1 0.000238262 0.000328659 -0.000300522 46 1 0.000815775 0.000481899 -0.000407486 47 1 -0.000403629 -0.000230988 0.000469314 48 1 -0.000460127 -0.000044512 -0.000023768 ------------------------------------------------------------------- Cartesian Forces: Max 0.004399866 RMS 0.001013720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003795721 RMS 0.000641780 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00292 0.00344 0.00680 Eigenvalues --- 0.01062 0.01090 0.01241 0.01383 0.01610 Eigenvalues --- 0.01610 0.01651 0.01689 0.01710 0.01789 Eigenvalues --- 0.02001 0.02100 0.02104 0.02154 0.02160 Eigenvalues --- 0.02180 0.02190 0.02190 0.02193 0.02205 Eigenvalues --- 0.02216 0.02219 0.02240 0.02245 0.02250 Eigenvalues --- 0.02274 0.02276 0.02279 0.02291 0.02387 Eigenvalues --- 0.02485 0.02537 0.02569 0.03808 0.04422 Eigenvalues --- 0.04777 0.04988 0.05427 0.05635 0.05698 Eigenvalues --- 0.05787 0.06239 0.06920 0.09251 0.12646 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16533 Eigenvalues --- 0.16863 0.16981 0.18217 0.22000 0.22007 Eigenvalues --- 0.22377 0.22970 0.23130 0.23505 0.23683 Eigenvalues --- 0.23937 0.24000 0.24617 0.24778 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26873 0.27762 0.28891 Eigenvalues --- 0.29249 0.30076 0.31709 0.33103 0.34294 Eigenvalues --- 0.34504 0.34510 0.34587 0.34778 0.34882 Eigenvalues --- 0.35094 0.35407 0.35485 0.35494 0.35526 Eigenvalues --- 0.35613 0.35625 0.35715 0.35930 0.35980 Eigenvalues --- 0.36033 0.38561 0.40111 0.41943 0.42545 Eigenvalues --- 0.43044 0.43268 0.45110 0.45753 0.45800 Eigenvalues --- 0.46788 0.46868 0.47440 0.47498 0.47605 Eigenvalues --- 0.47793 0.48067 0.48251 0.49440 0.51675 Eigenvalues --- 0.52928 0.53969 0.54812 0.57770 0.58409 Eigenvalues --- 0.61337 0.65797 1.28240 RFO step: Lambda=-6.24011525D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07244236 RMS(Int)= 0.00145789 Iteration 2 RMS(Cart)= 0.00269578 RMS(Int)= 0.00000725 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30396 -0.00099 0.00000 -0.00317 -0.00317 3.30079 R2 3.24638 -0.00091 0.00000 -0.00315 -0.00315 3.24324 R3 2.56060 -0.00181 0.00000 -0.00335 -0.00335 2.55725 R4 2.52750 0.00254 0.00000 0.00440 0.00440 2.53190 R5 2.65149 0.00253 0.00000 0.00560 0.00560 2.65708 R6 1.83721 -0.00004 0.00000 -0.00007 -0.00007 1.83714 R7 2.55584 0.00176 0.00000 0.00287 0.00287 2.55871 R8 2.73556 0.00061 0.00000 0.00157 0.00157 2.73714 R9 2.53819 -0.00228 0.00000 -0.00417 -0.00417 2.53402 R10 2.44617 0.00256 0.00000 0.00394 0.00394 2.45011 R11 2.60405 0.00156 0.00000 0.00335 0.00335 2.60739 R12 2.49908 -0.00085 0.00000 -0.00143 -0.00143 2.49765 R13 2.49408 0.00380 0.00000 0.00635 0.00634 2.50043 R14 2.55890 0.00150 0.00000 0.00307 0.00307 2.56196 R15 2.19080 0.00154 0.00000 0.00120 0.00120 2.19200 R16 2.94671 0.00071 0.00000 0.00262 0.00262 2.94933 R17 2.92662 0.00053 0.00000 0.00191 0.00191 2.92853 R18 2.90230 0.00013 0.00000 0.00047 0.00047 2.90277 R19 2.89486 0.00026 0.00000 0.00087 0.00087 2.89574 R20 2.84680 0.00080 0.00000 0.00253 0.00253 2.84933 R21 2.06837 -0.00061 0.00000 -0.00178 -0.00178 2.06659 R22 2.06351 -0.00023 0.00000 -0.00067 -0.00067 2.06284 R23 2.05867 -0.00047 0.00000 -0.00135 -0.00135 2.05732 R24 2.63214 0.00040 0.00000 0.00086 0.00086 2.63300 R25 2.63539 0.00062 0.00000 0.00136 0.00136 2.63675 R26 2.06037 0.00005 0.00000 0.00014 0.00014 2.06051 R27 2.06488 -0.00009 0.00000 -0.00027 -0.00027 2.06461 R28 2.06478 -0.00015 0.00000 -0.00044 -0.00044 2.06434 R29 2.61437 0.00011 0.00000 0.00020 0.00020 2.61457 R30 2.62676 0.00024 0.00000 0.00054 0.00054 2.62729 R31 2.04691 -0.00010 0.00000 -0.00029 -0.00029 2.04662 R32 2.58391 -0.00008 0.00000 -0.00029 -0.00030 2.58361 R33 2.78823 0.00040 0.00000 0.00113 0.00113 2.78936 R34 2.61980 0.00004 0.00000 0.00005 0.00005 2.61986 R35 2.04529 0.00013 0.00000 0.00037 0.00037 2.04567 R36 2.61784 0.00014 0.00000 0.00028 0.00028 2.61812 R37 2.04672 0.00014 0.00000 0.00039 0.00039 2.04711 R38 2.04190 -0.00004 0.00000 -0.00011 -0.00011 2.04180 R39 2.04029 0.00022 0.00000 0.00061 0.00061 2.04090 R40 2.64413 0.00106 0.00000 0.00232 0.00232 2.64645 R41 2.64447 0.00145 0.00000 0.00316 0.00316 2.64763 R42 2.04113 0.00030 0.00000 0.00082 0.00082 2.04196 R43 2.61823 -0.00025 0.00000 -0.00051 -0.00051 2.61772 R44 2.05019 -0.00041 0.00000 -0.00114 -0.00114 2.04905 R45 2.61914 -0.00044 0.00000 -0.00093 -0.00093 2.61820 R46 2.04829 -0.00046 0.00000 -0.00128 -0.00128 2.04701 R47 2.64374 0.00107 0.00000 0.00235 0.00235 2.64609 R48 2.04881 -0.00008 0.00000 -0.00023 -0.00023 2.04857 R49 2.64303 0.00069 0.00000 0.00150 0.00150 2.64453 R50 2.04895 -0.00000 0.00000 -0.00001 -0.00001 2.04894 R51 2.71402 -0.00093 0.00000 -0.00232 -0.00232 2.71170 A1 1.55845 0.00110 0.00000 0.00327 0.00328 1.56173 A2 1.87784 -0.00007 0.00000 -0.00042 -0.00042 1.87743 A3 2.09540 0.00004 0.00000 0.00075 0.00075 2.09615 A4 1.90896 0.00062 0.00000 0.00198 0.00198 1.91093 A5 2.27108 -0.00065 0.00000 -0.00205 -0.00205 2.26903 A6 1.95549 -0.00067 0.00000 -0.00129 -0.00129 1.95420 A7 1.78950 0.00155 0.00000 0.00521 0.00521 1.79470 A8 1.78867 0.00125 0.00000 0.00708 0.00707 1.79575 A9 1.87492 0.00061 0.00000 0.00582 0.00582 1.88074 A10 1.90145 -0.00002 0.00000 0.00084 0.00084 1.90228 A11 1.93076 -0.00050 0.00000 -0.00516 -0.00516 1.92560 A12 1.92493 -0.00026 0.00000 -0.00005 -0.00005 1.92487 A13 1.90748 -0.00017 0.00000 -0.00169 -0.00169 1.90579 A14 1.92378 0.00033 0.00000 0.00035 0.00035 1.92412 A15 1.94117 0.00021 0.00000 0.00380 0.00376 1.94493 A16 1.95599 0.00036 0.00000 0.00635 0.00632 1.96231 A17 1.85677 -0.00012 0.00000 -0.00278 -0.00277 1.85400 A18 1.92366 -0.00006 0.00000 0.00277 0.00273 1.92639 A19 1.90601 -0.00035 0.00000 -0.00828 -0.00828 1.89773 A20 1.87740 -0.00007 0.00000 -0.00277 -0.00276 1.87464 A21 1.93398 -0.00037 0.00000 -0.00149 -0.00149 1.93250 A22 1.89845 -0.00031 0.00000 -0.00412 -0.00411 1.89433 A23 1.88031 0.00011 0.00000 0.00017 0.00017 1.88047 A24 1.89405 0.00058 0.00000 0.00461 0.00460 1.89865 A25 1.94716 0.00024 0.00000 0.00269 0.00269 1.94985 A26 1.90931 -0.00026 0.00000 -0.00213 -0.00214 1.90717 A27 2.14859 -0.00049 0.00000 -0.00201 -0.00201 2.14658 A28 2.10376 0.00045 0.00000 0.00171 0.00171 2.10547 A29 2.03083 0.00004 0.00000 0.00030 0.00030 2.03113 A30 1.91742 0.00095 0.00000 0.00673 0.00673 1.92415 A31 1.92912 0.00003 0.00000 -0.00021 -0.00021 1.92890 A32 1.92044 -0.00025 0.00000 -0.00198 -0.00198 1.91846 A33 1.90273 -0.00042 0.00000 -0.00177 -0.00178 1.90095 A34 1.89941 -0.00027 0.00000 -0.00092 -0.00092 1.89849 A35 1.89425 -0.00006 0.00000 -0.00198 -0.00198 1.89227 A36 1.98608 -0.00056 0.00000 -0.00159 -0.00160 1.98448 A37 2.11604 -0.00018 0.00000 -0.00104 -0.00107 2.11497 A38 2.18106 0.00074 0.00000 0.00264 0.00262 2.18368 A39 2.08232 -0.00012 0.00000 -0.00049 -0.00050 2.08182 A40 2.04158 0.00014 0.00000 0.00053 0.00053 2.04211 A41 2.15927 -0.00001 0.00000 -0.00001 -0.00001 2.15925 A42 2.13214 0.00003 0.00000 0.00031 0.00031 2.13244 A43 2.05324 0.00070 0.00000 0.00432 0.00432 2.05756 A44 2.09778 -0.00073 0.00000 -0.00459 -0.00460 2.09318 A45 2.00225 0.00013 0.00000 0.00064 0.00063 2.00289 A46 2.06900 0.00135 0.00000 0.00537 0.00537 2.07437 A47 2.21183 -0.00148 0.00000 -0.00594 -0.00594 2.20589 A48 2.04817 -0.00030 0.00000 -0.00140 -0.00140 2.04677 A49 2.11288 -0.00010 0.00000 -0.00086 -0.00086 2.11201 A50 2.12214 0.00040 0.00000 0.00227 0.00227 2.12441 A51 2.06896 -0.00047 0.00000 -0.00203 -0.00203 2.06693 A52 2.12213 -0.00015 0.00000 -0.00135 -0.00135 2.12078 A53 2.09210 0.00061 0.00000 0.00338 0.00338 2.09548 A54 1.93071 -0.00139 0.00000 -0.00576 -0.00576 1.92495 A55 2.13981 0.00042 0.00000 0.00114 0.00114 2.14094 A56 2.21266 0.00098 0.00000 0.00462 0.00462 2.21729 A57 1.92247 -0.00000 0.00000 -0.00101 -0.00102 1.92145 A58 2.11293 -0.00028 0.00000 -0.00126 -0.00126 2.11167 A59 2.24770 0.00028 0.00000 0.00227 0.00227 2.24997 A60 2.06983 -0.00022 0.00000 -0.00087 -0.00087 2.06896 A61 2.08636 -0.00050 0.00000 -0.00197 -0.00197 2.08439 A62 2.12700 0.00071 0.00000 0.00283 0.00283 2.12983 A63 2.12525 -0.00131 0.00000 -0.00528 -0.00528 2.11997 A64 2.08022 0.00127 0.00000 0.00503 0.00503 2.08524 A65 2.07772 0.00004 0.00000 0.00025 0.00025 2.07797 A66 2.00675 -0.00202 0.00000 -0.00839 -0.00839 1.99835 A67 2.12263 0.00083 0.00000 0.00308 0.00308 2.12572 A68 2.15379 0.00119 0.00000 0.00530 0.00531 2.15909 A69 2.10748 -0.00013 0.00000 -0.00044 -0.00045 2.10704 A70 2.09977 0.00034 0.00000 0.00192 0.00191 2.10169 A71 2.07583 -0.00020 0.00000 -0.00144 -0.00144 2.07439 A72 2.10492 0.00043 0.00000 0.00201 0.00201 2.10694 A73 2.07236 0.00072 0.00000 0.00479 0.00479 2.07715 A74 2.10590 -0.00115 0.00000 -0.00680 -0.00680 2.09910 A75 2.09066 -0.00052 0.00000 -0.00220 -0.00220 2.08846 A76 2.10245 -0.00041 0.00000 -0.00308 -0.00308 2.09937 A77 2.09006 0.00093 0.00000 0.00529 0.00529 2.09534 A78 2.09290 -0.00100 0.00000 -0.00447 -0.00447 2.08844 A79 2.10093 0.00003 0.00000 -0.00072 -0.00072 2.10021 A80 2.08936 0.00098 0.00000 0.00518 0.00518 2.09454 A81 2.09263 0.00119 0.00000 0.00487 0.00487 2.09750 A82 2.09353 -0.00035 0.00000 -0.00146 -0.00146 2.09207 A83 2.09702 -0.00084 0.00000 -0.00341 -0.00341 2.09361 A84 3.14024 0.00006 0.00000 0.00332 0.00332 3.14355 A85 3.14086 -0.00000 0.00000 -0.00026 -0.00026 3.14060 D1 0.00697 -0.00004 0.00000 -0.00063 -0.00063 0.00634 D2 -3.13308 -0.00019 0.00000 -0.01246 -0.01243 3.13767 D3 -0.00645 0.00008 0.00000 0.00364 0.00365 -0.00280 D4 3.12260 0.00006 0.00000 0.00267 0.00266 3.12526 D5 -2.81356 -0.00052 0.00000 -0.02896 -0.02897 -2.84253 D6 -0.72837 -0.00049 0.00000 -0.02523 -0.02522 -0.75360 D7 1.38894 -0.00040 0.00000 -0.02750 -0.02750 1.36144 D8 3.03445 -0.00008 0.00000 -0.00139 -0.00141 3.03305 D9 0.01316 -0.00011 0.00000 -0.00655 -0.00658 0.00658 D10 -1.03732 -0.00014 0.00000 -0.00446 -0.00446 -1.04178 D11 1.04338 0.00015 0.00000 -0.00228 -0.00228 1.04111 D12 3.11135 -0.00027 0.00000 -0.00697 -0.00697 3.10438 D13 1.95567 0.00001 0.00000 0.00230 0.00230 1.95797 D14 -2.24682 0.00030 0.00000 0.00448 0.00448 -2.24234 D15 -0.17885 -0.00012 0.00000 -0.00021 -0.00021 -0.17906 D16 -0.01957 0.00016 0.00000 0.00713 0.00711 -0.01246 D17 3.12437 0.00019 0.00000 0.00789 0.00788 3.13225 D18 -3.02490 0.00005 0.00000 0.00097 0.00095 -3.02394 D19 0.11904 0.00008 0.00000 0.00173 0.00172 0.12077 D20 -0.00538 -0.00002 0.00000 -0.00258 -0.00258 -0.00797 D21 3.13460 0.00014 0.00000 0.00975 0.00976 -3.13882 D22 0.00021 0.00008 0.00000 0.00562 0.00562 0.00583 D23 -3.12662 0.00001 0.00000 0.00022 0.00020 -3.12642 D24 -0.00299 0.00008 0.00000 0.00428 0.00427 0.00128 D25 3.13251 0.00009 0.00000 0.00360 0.00360 3.13611 D26 0.01638 -0.00009 0.00000 -0.00410 -0.00410 0.01228 D27 -3.12768 -0.00012 0.00000 -0.00490 -0.00492 -3.13260 D28 -0.00823 0.00001 0.00000 -0.00025 -0.00024 -0.00847 D29 3.13958 0.00000 0.00000 0.00046 0.00046 3.14003 D30 -0.88913 -0.00021 0.00000 -0.05315 -0.05316 -0.94228 D31 1.27301 0.00014 0.00000 -0.04197 -0.04196 1.23104 D32 -2.96286 0.00018 0.00000 -0.04357 -0.04357 -3.00643 D33 -2.95924 -0.00040 0.00000 -0.05759 -0.05760 -3.01683 D34 -0.79711 -0.00006 0.00000 -0.04641 -0.04640 -0.84351 D35 1.25021 -0.00002 0.00000 -0.04801 -0.04801 1.20220 D36 1.20642 -0.00055 0.00000 -0.05689 -0.05690 1.14952 D37 -2.91463 -0.00020 0.00000 -0.04572 -0.04571 -2.96034 D38 -0.86731 -0.00016 0.00000 -0.04732 -0.04732 -0.91463 D39 1.24007 -0.00052 0.00000 -0.03538 -0.03538 1.20469 D40 -0.84327 -0.00027 0.00000 -0.03232 -0.03231 -0.87559 D41 -2.94806 -0.00047 0.00000 -0.03438 -0.03438 -2.98245 D42 -2.98929 0.00006 0.00000 -0.02784 -0.02784 -3.01713 D43 1.21055 0.00031 0.00000 -0.02477 -0.02477 1.18578 D44 -0.89424 0.00010 0.00000 -0.02684 -0.02684 -0.92108 D45 -0.88149 -0.00009 0.00000 -0.02975 -0.02975 -0.91124 D46 -2.96484 0.00015 0.00000 -0.02669 -0.02669 -2.99152 D47 1.21356 -0.00005 0.00000 -0.02875 -0.02876 1.18480 D48 -3.04800 -0.00012 0.00000 -0.07707 -0.07706 -3.12506 D49 0.09296 -0.00012 0.00000 -0.07664 -0.07664 0.01632 D50 1.17427 -0.00047 0.00000 -0.08007 -0.08007 1.09420 D51 -1.96796 -0.00046 0.00000 -0.07964 -0.07965 -2.04761 D52 -0.94395 -0.00025 0.00000 -0.07914 -0.07914 -1.02309 D53 2.19701 -0.00025 0.00000 -0.07871 -0.07871 2.11829 D54 1.11582 0.00029 0.00000 0.01009 0.01009 1.12592 D55 -0.98463 0.00017 0.00000 0.00808 0.00808 -0.97655 D56 -3.07650 0.00039 0.00000 0.01194 0.01194 -3.06455 D57 -1.06457 -0.00028 0.00000 -0.00288 -0.00288 -1.06745 D58 3.11816 -0.00040 0.00000 -0.00489 -0.00489 3.11327 D59 1.02630 -0.00018 0.00000 -0.00103 -0.00103 1.02527 D60 -3.12340 0.00005 0.00000 0.00384 0.00384 -3.11956 D61 1.05933 -0.00007 0.00000 0.00183 0.00182 1.06116 D62 -1.03253 0.00015 0.00000 0.00569 0.00569 -1.02684 D63 1.92321 -0.00003 0.00000 0.00779 0.00779 1.93100 D64 -1.21666 -0.00020 0.00000 -0.00541 -0.00542 -1.22208 D65 -2.18808 0.00046 0.00000 0.01940 0.01941 -2.16867 D66 0.95523 0.00028 0.00000 0.00620 0.00620 0.96143 D67 -0.11171 -0.00004 0.00000 0.00932 0.00933 -0.10238 D68 3.03160 -0.00021 0.00000 -0.00388 -0.00388 3.02772 D69 0.00127 -0.00014 0.00000 -0.00617 -0.00617 -0.00491 D70 3.13598 -0.00002 0.00000 -0.00097 -0.00098 3.13500 D71 -3.13971 -0.00015 0.00000 -0.00658 -0.00658 3.13689 D72 -0.00500 -0.00003 0.00000 -0.00138 -0.00139 -0.00639 D73 -3.13832 0.00003 0.00000 0.00127 0.00127 -3.13705 D74 0.01189 -0.00008 0.00000 -0.00366 -0.00367 0.00822 D75 0.00268 0.00003 0.00000 0.00166 0.00167 0.00434 D76 -3.13030 -0.00007 0.00000 -0.00326 -0.00327 -3.13357 D77 3.13809 0.00013 0.00000 0.00582 0.00582 -3.13928 D78 -0.00155 0.00010 0.00000 0.00434 0.00434 0.00279 D79 0.00323 0.00002 0.00000 0.00073 0.00074 0.00396 D80 -3.13641 -0.00002 0.00000 -0.00075 -0.00074 -3.13716 D81 0.00120 -0.00003 0.00000 -0.00132 -0.00132 -0.00012 D82 -3.14144 -0.00002 0.00000 -0.00089 -0.00089 3.14086 D83 3.13397 0.00009 0.00000 0.00377 0.00376 3.13772 D84 -0.00867 0.00010 0.00000 0.00420 0.00419 -0.00448 D85 0.00502 -0.00011 0.00000 -0.00598 -0.00598 -0.00096 D86 -3.12278 -0.00009 0.00000 -0.00487 -0.00487 -3.12765 D87 3.13044 -0.00000 0.00000 0.00005 0.00003 3.13047 D88 0.00263 0.00002 0.00000 0.00115 0.00115 0.00378 D89 -2.94443 0.00007 0.00000 0.00520 0.00520 -2.93923 D90 0.19943 0.00009 0.00000 0.00609 0.00609 0.20553 D91 0.21389 -0.00003 0.00000 -0.00099 -0.00099 0.21290 D92 -2.92543 -0.00001 0.00000 -0.00010 -0.00010 -2.92553 D93 3.14106 0.00002 0.00000 0.00102 0.00102 -3.14111 D94 0.00103 -0.00001 0.00000 -0.00031 -0.00031 0.00072 D95 -0.00250 0.00006 0.00000 0.00251 0.00251 0.00001 D96 3.14066 0.00003 0.00000 0.00117 0.00118 -3.14135 D97 3.14002 -0.00002 0.00000 -0.00075 -0.00075 3.13928 D98 -0.00315 0.00001 0.00000 0.00060 0.00060 -0.00255 D99 -0.00054 -0.00003 0.00000 -0.00117 -0.00117 -0.00171 D100 3.13947 0.00001 0.00000 0.00018 0.00018 3.13965 D101 -3.12909 -0.00001 0.00000 -0.00054 -0.00054 -3.12963 D102 0.02756 -0.00008 0.00000 -0.00336 -0.00336 0.02420 D103 0.01024 -0.00003 0.00000 -0.00143 -0.00142 0.00882 D104 -3.11630 -0.00009 0.00000 -0.00424 -0.00424 -3.12054 D105 3.13055 0.00002 0.00000 0.00116 0.00116 3.13171 D106 -0.01077 0.00008 0.00000 0.00364 0.00364 -0.00712 D107 -0.00884 0.00004 0.00000 0.00204 0.00204 -0.00680 D108 3.13303 0.00010 0.00000 0.00451 0.00452 3.13755 D109 -0.00455 -0.00001 0.00000 -0.00017 -0.00017 -0.00472 D110 -3.13937 -0.00003 0.00000 -0.00119 -0.00119 -3.14057 D111 3.12219 0.00006 0.00000 0.00264 0.00263 3.12483 D112 -0.01263 0.00004 0.00000 0.00162 0.00162 -0.01102 D113 0.00179 -0.00002 0.00000 -0.00106 -0.00106 0.00073 D114 -3.13868 0.00001 0.00000 0.00056 0.00055 -3.13813 D115 -3.14009 -0.00008 0.00000 -0.00358 -0.00357 3.13953 D116 0.00263 -0.00004 0.00000 -0.00196 -0.00196 0.00067 D117 -0.00265 0.00002 0.00000 0.00117 0.00116 -0.00148 D118 -3.14073 -0.00001 0.00000 -0.00054 -0.00054 -3.14126 D119 3.13222 0.00004 0.00000 0.00215 0.00215 3.13437 D120 -0.00585 0.00001 0.00000 0.00044 0.00044 -0.00541 D121 0.00402 -0.00001 0.00000 -0.00056 -0.00055 0.00347 D122 -3.14109 0.00003 0.00000 0.00115 0.00116 -3.13994 D123 -3.13869 -0.00005 0.00000 -0.00216 -0.00216 -3.14085 D124 -0.00062 -0.00001 0.00000 -0.00045 -0.00045 -0.00107 Item Value Threshold Converged? Maximum Force 0.003796 0.000002 NO RMS Force 0.000642 0.000001 NO Maximum Displacement 0.423974 0.000006 NO RMS Displacement 0.072682 0.000004 NO Predicted change in Energy=-3.347503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.775422 -1.683093 2.620544 2 9 0 -3.551226 -1.134607 1.734071 3 9 0 -6.968582 -1.003438 -1.456032 4 8 0 -0.814407 0.258707 -1.229838 5 7 0 -2.124763 2.035723 0.716500 6 7 0 1.551796 -1.049437 0.265028 7 7 0 -1.805810 2.749480 -0.389018 8 7 0 -3.650125 3.596477 0.586685 9 7 0 8.620078 0.969247 -1.717401 10 6 0 -1.519812 -0.210006 -0.107458 11 6 0 -0.883442 -1.569071 0.321286 12 6 0 -1.393421 0.827257 1.036972 13 6 0 -2.997766 -0.433705 -0.461226 14 6 0 -0.834993 -2.558360 -0.847937 15 6 0 0.489222 -1.397806 0.921230 16 6 0 -3.940325 -0.878338 0.463566 17 6 0 -3.463494 -0.193732 -1.754439 18 6 0 2.662158 -0.978258 1.080996 19 6 0 -5.276144 -1.077640 0.163341 20 6 0 -4.794954 -0.380333 -2.108468 21 6 0 -3.229268 2.549241 1.277301 22 6 0 2.430218 -1.289548 2.391915 23 6 0 -5.680256 -0.819468 -1.137452 24 6 0 3.954190 -0.575027 0.492080 25 6 0 -2.750419 3.673242 -0.424576 26 6 0 5.154795 -0.712428 1.199826 27 6 0 3.984624 -0.038943 -0.802013 28 6 0 6.357119 -0.315914 0.637619 29 6 0 5.181569 0.358836 -1.375324 30 6 0 6.373444 0.223045 -0.654647 31 6 0 7.616486 0.634866 -1.241495 32 1 0 -1.532470 -1.978026 1.100681 33 1 0 -0.339897 1.082819 1.164985 34 1 0 -1.786143 0.440949 1.976001 35 1 0 -0.175349 -2.184431 -1.631493 36 1 0 -1.833451 -2.706141 -1.266144 37 1 0 -0.458864 -3.524195 -0.502925 38 1 0 -1.015647 1.204653 -1.328900 39 1 0 -2.749835 0.145443 -2.495107 40 1 0 -5.972187 -1.420836 0.918053 41 1 0 -5.144997 -0.190026 -3.115819 42 1 0 -3.676587 2.135552 2.169597 43 1 0 3.123118 -1.296804 3.220308 44 1 0 -2.783081 4.424543 -1.200517 45 1 0 5.159200 -1.142611 2.195141 46 1 0 3.055975 0.063479 -1.350205 47 1 0 7.282417 -0.426405 1.191512 48 1 0 5.197484 0.775884 -2.376032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450455 0.000000 3 F 8.777813 4.676781 0.000000 4 O 4.596040 4.268051 6.286338 0.000000 5 N 5.085867 3.622325 6.117105 2.943306 0.000000 6 N 2.559831 5.310949 8.692584 3.089464 4.820698 7 N 5.947094 4.758163 6.471254 2.809592 1.354013 8 N 7.183029 4.869234 6.028604 4.741493 2.186215 9 N 9.348332 12.824956 15.715156 9.473758 11.068553 10 C 3.857471 2.893571 5.668975 1.406068 2.467422 11 C 2.837502 3.049884 6.364568 2.398234 3.832964 12 C 3.676063 2.998497 6.375652 2.407682 1.448431 13 C 5.029436 2.370002 4.132991 2.416041 2.871802 14 C 3.922995 4.008960 6.356766 2.842910 5.021610 15 C 1.746702 4.129795 7.837458 3.011740 4.320180 16 C 5.247710 1.353239 3.587596 3.732540 3.442672 17 C 6.271130 3.614228 3.609753 2.738168 3.587229 18 C 2.535108 6.249567 9.959332 4.353911 5.668470 19 C 6.559410 2.333619 2.343549 4.861467 4.464326 20 C 7.422252 4.108637 2.353422 4.126150 4.576865 21 C 5.979506 3.725994 5.837388 4.166995 1.340944 22 C 1.716246 6.019505 10.160020 5.103115 5.883222 23 C 7.519584 3.588554 1.339822 4.984724 4.922477 24 C 3.982805 7.628036 11.103406 5.138057 6.619671 25 C 7.098918 5.330709 6.381860 4.006949 2.091643 26 C 4.705267 8.732608 12.414287 6.517495 7.796018 27 C 4.971529 8.026284 11.015022 4.827249 6.628328 28 C 6.079187 10.002388 13.506679 7.432925 8.802201 29 C 6.288924 9.389378 12.226548 5.998576 7.782684 30 C 6.760037 10.297974 13.422226 7.210917 8.796896 31 C 8.190754 11.691998 14.678361 8.439289 10.034345 32 H 2.779088 2.277699 6.085878 3.309065 4.075363 33 H 3.318563 3.943789 7.427089 2.576722 2.072417 34 H 3.389484 2.378325 6.381441 3.354830 2.060172 35 H 4.385786 4.881157 6.897358 2.557078 5.207973 36 H 4.791574 3.797599 5.413393 3.135298 5.147913 37 H 3.830036 4.502997 7.045499 3.868484 5.930844 38 H 5.210097 4.613360 6.350533 0.972175 2.470724 39 H 6.476177 4.490735 4.494155 2.315084 3.778663 40 H 6.964013 2.570771 2.608314 5.834123 5.176011 41 H 8.377736 5.191702 2.596536 4.744712 5.363063 42 H 5.882668 3.301415 5.816844 4.823979 2.128288 43 H 2.453694 6.839742 11.126393 6.142272 6.701868 44 H 8.035339 6.332930 6.859059 4.607681 3.132859 45 H 4.437410 8.722624 12.666236 7.026959 8.083582 46 H 4.900846 7.389403 10.081729 3.877172 5.916170 47 H 6.779557 10.870315 14.506324 8.478849 9.735643 48 H 7.111046 9.853063 12.329864 6.141992 8.047748 6 7 8 9 10 6 N 0.000000 7 N 5.112051 0.000000 8 N 6.981974 2.251865 0.000000 9 N 7.613522 10.659877 12.758096 0.000000 10 C 3.205958 2.986575 4.416942 10.334405 0.000000 11 C 2.490696 4.472715 5.865821 10.045705 1.560720 12 C 3.576616 2.428673 3.600563 10.386380 1.549713 13 C 4.648127 3.399800 4.214980 11.769475 1.536079 14 C 3.035177 5.415372 6.918463 10.129084 2.555788 15 C 1.296544 4.917714 6.495304 8.869957 2.550546 16 C 5.498372 4.294662 4.485906 12.881534 2.575193 17 C 5.473903 3.643458 4.458854 12.139465 2.547687 18 C 1.379773 6.001642 7.811367 6.864446 4.414919 19 C 6.828755 5.195687 4.966943 14.171518 3.864731 20 C 6.808996 4.656954 4.938573 13.488417 3.841823 21 C 6.069082 2.200671 1.323169 12.323621 3.528915 22 C 2.313639 6.480068 8.006415 7.765500 4.797397 23 C 7.370374 5.320608 5.157000 14.423432 4.329159 24 C 2.459291 6.708672 8.673868 5.388609 5.518821 25 C 6.425598 1.321698 1.355733 11.758877 4.085899 26 C 3.737515 7.934686 9.821874 4.831815 6.819956 27 C 2.842239 6.440108 8.569373 4.831337 5.550719 28 C 4.875244 8.779752 10.744967 3.509807 7.912800 29 C 4.224836 7.450600 9.608882 3.508984 6.843944 30 C 5.070829 8.564674 10.648610 2.594923 7.924043 31 C 6.472013 9.694224 11.791942 1.159954 9.245096 32 H 3.327655 4.964195 5.985293 10.940852 2.141414 33 H 2.989137 2.709536 4.196489 9.412874 2.163956 34 H 4.036151 3.304999 3.919437 11.054851 2.198971 35 H 2.805001 5.342811 7.100231 9.344121 2.833482 36 H 4.068052 5.525750 6.815884 11.090012 2.769767 37 H 3.279777 6.417651 7.878793 10.202606 3.502264 38 H 3.770052 1.973379 4.041134 9.646426 1.935811 39 H 5.248820 3.479627 4.713555 11.426216 2.709275 40 H 7.561395 6.038102 5.538521 15.019731 4.726671 41 H 7.550878 5.217883 5.502798 13.884408 4.710902 42 H 6.411515 3.228502 2.154208 12.949015 3.916414 43 H 3.356176 7.327617 8.761106 7.728682 5.814804 44 H 7.134665 2.102243 2.152104 11.926369 4.926426 45 H 4.092356 8.386753 10.131648 5.634323 7.126073 46 H 2.471865 5.636971 7.823388 5.649291 4.749426 47 H 5.838370 9.756034 11.664899 3.492700 8.900191 48 H 4.857781 7.542508 9.747493 3.490750 7.158245 11 12 13 14 15 11 C 0.000000 12 C 2.552386 0.000000 13 C 2.524232 2.531511 0.000000 14 C 1.532358 3.914988 3.056352 0.000000 15 C 1.507803 2.916959 3.872952 2.496073 0.000000 16 C 3.137179 3.118425 1.393326 3.766378 4.483324 17 C 3.585646 3.622099 1.395309 3.649962 4.922698 18 C 3.673894 4.439543 5.891496 4.295063 2.218828 19 C 4.422927 4.412188 2.448620 4.789471 5.823774 20 C 4.755705 4.787745 2.438471 4.691911 6.175503 21 C 4.835014 2.528502 3.460352 6.027999 5.434440 22 C 3.917395 4.575691 6.191599 4.771596 2.437643 23 C 5.069442 5.081022 2.793178 5.155980 6.529556 24 C 4.941657 5.555200 7.018436 5.354020 3.587079 25 C 5.614602 3.475226 4.114552 6.533066 6.166198 26 C 6.161653 6.728765 8.324724 6.593812 4.723868 27 C 5.225051 5.749394 7.001838 5.438591 4.127215 28 C 7.355011 7.844564 9.419937 7.678666 5.973537 29 C 6.586324 7.019193 8.268326 6.707248 5.511630 30 C 7.538337 7.971878 9.396186 7.728851 6.303540 31 C 8.918991 9.295528 10.696402 9.043179 7.720559 32 H 1.093590 2.809450 2.640373 2.149506 2.110947 33 H 2.835452 1.091609 3.465353 4.189887 2.626853 34 H 2.755564 1.088687 2.858868 4.227903 3.109799 35 H 2.166427 4.204126 3.521449 1.090373 2.752603 36 H 2.171492 4.240622 2.677216 1.092545 3.448355 37 H 2.163816 4.709546 3.999861 1.092403 2.729215 38 H 3.230191 2.425385 2.714014 3.797924 3.755064 39 H 3.788806 3.844518 2.129214 3.700045 4.954237 40 H 5.125761 5.102271 3.424035 5.550085 6.461451 41 H 5.645911 5.688134 3.422988 5.415573 7.035689 42 H 4.994211 2.864842 3.739400 6.262026 5.603303 43 H 4.952876 5.447725 7.194709 5.814532 3.497623 44 H 6.468997 4.458473 4.918864 7.258119 7.007819 45 H 6.340877 6.939638 8.607841 6.869863 4.847337 46 H 4.580187 5.106770 6.138832 4.718681 3.725989 47 H 8.291214 8.767309 10.412193 8.636952 6.867618 48 H 7.053509 7.422348 8.502453 7.059960 6.145290 16 17 18 19 20 16 C 0.000000 17 C 2.369725 0.000000 18 C 6.632042 6.795497 0.000000 19 C 1.383570 2.782961 7.991783 0.000000 20 C 2.755677 1.390303 8.132571 2.424644 0.000000 21 C 3.593893 4.095145 6.869548 4.311017 4.743122 22 C 6.668692 7.288958 1.367189 8.024928 8.560563 23 C 2.365181 2.384586 8.633805 1.386370 1.385450 24 C 7.900391 7.759785 1.476063 9.249851 9.129528 25 C 4.787646 4.150964 7.293777 5.412560 4.842219 26 C 9.126380 9.125328 2.509587 10.488668 10.490596 27 C 8.069144 7.510361 2.485347 9.368704 8.882813 28 C 10.314261 10.108477 3.779950 11.667817 11.485377 29 C 9.387282 8.670995 3.764141 10.667460 10.030697 30 C 10.432511 9.906997 4.269571 11.750480 11.278776 31 C 11.779512 11.122753 5.704516 13.081519 12.483033 32 H 2.722682 3.881271 4.312172 3.962877 4.847171 33 H 4.159472 4.462003 3.642448 5.480638 5.718727 34 H 2.944229 4.139143 4.754215 4.215680 5.139099 35 H 4.502243 3.845763 4.106567 5.519468 4.982272 36 H 3.282023 3.034414 5.357718 4.067871 3.858678 37 H 4.478307 4.656830 4.327976 5.443871 5.591361 38 H 4.013170 2.851056 4.909068 5.058406 4.171699 39 H 3.349498 1.083023 6.583379 3.865943 2.146728 40 H 2.151586 3.865429 8.647215 1.082520 3.410037 41 H 3.838880 2.163521 8.898664 3.399698 1.083283 42 H 3.473274 4.568263 7.145666 4.111963 5.087461 43 H 7.593877 8.327564 2.211472 8.940954 9.588098 44 H 5.677054 4.700879 8.002886 6.192696 5.287612 45 H 9.266583 9.531548 2.739261 10.631502 10.871399 46 H 7.288690 6.537051 2.674144 8.545009 7.899938 47 H 11.255403 11.144836 4.654412 12.617397 12.520179 48 H 9.710784 8.737223 4.632055 10.935302 10.062666 21 22 23 24 25 21 C 0.000000 22 C 6.928813 0.000000 23 C 4.815243 8.857607 0.000000 24 C 7.872718 2.538188 9.774337 0.000000 25 C 2.095009 7.707199 5.410784 7.989983 0.000000 26 C 8.996499 3.029432 11.084793 1.400441 9.185052 27 C 7.941189 3.765815 9.702146 1.401067 7.699583 28 C 10.025823 4.409769 12.177965 2.421237 9.999444 29 C 9.087160 4.947645 10.928138 2.421933 8.649025 30 C 10.067557 5.207544 12.108329 2.793689 9.757135 31 C 11.297768 6.618339 13.376444 4.228657 10.833827 32 H 4.838022 4.224238 4.853413 5.695809 5.978849 33 H 3.242140 3.847990 6.118769 4.651928 3.879125 34 H 2.648714 4.576604 5.142602 6.015450 4.140087 35 H 6.339965 4.876228 5.693084 4.914553 6.511526 36 H 6.003037 5.793704 4.286491 6.413250 6.499661 37 H 6.908760 4.660530 5.914482 5.400248 7.553838 38 H 3.674278 5.651504 5.088447 5.584130 3.149789 39 H 4.498796 7.264650 3.370704 7.374708 4.090534 40 H 4.838819 8.531701 2.161473 9.971449 6.175118 41 H 5.520245 9.430163 2.143977 9.795936 5.282199 42 H 1.080473 7.005270 4.866560 8.269828 3.154680 43 H 7.675945 1.079998 9.834495 2.941915 8.513810 44 H 3.139336 8.528476 5.991432 8.558703 1.080558 45 H 9.210787 2.740010 11.344796 2.162086 9.623795 46 H 7.251696 4.028116 8.783313 2.146740 6.899376 47 H 10.925080 5.072457 13.176094 3.404173 10.957949 48 H 9.354239 5.887027 11.063654 3.405409 8.681706 26 27 28 29 30 26 C 0.000000 27 C 2.414589 0.000000 28 C 1.385238 2.788904 0.000000 29 C 2.789215 1.385493 2.426757 0.000000 30 C 2.408171 2.407658 1.400248 1.399422 0.000000 31 C 3.719567 3.719891 2.453785 2.454165 1.434970 32 H 6.806694 6.149684 8.076055 7.527937 8.392221 33 H 5.780637 4.881487 6.861821 6.120777 7.008511 34 H 7.078795 6.422570 8.287147 7.732213 8.575934 35 H 6.212374 4.753580 7.163334 5.935519 7.045343 36 H 7.674078 6.417114 8.742021 7.656141 8.735399 37 H 6.505272 5.655176 7.619156 6.903151 7.793925 38 H 6.938588 5.179464 7.780553 6.254841 7.484440 39 H 8.767648 6.946474 9.641755 8.012903 9.307392 40 H 11.153069 10.198349 12.381893 11.525323 12.553499 41 H 11.179597 9.419474 12.099703 10.486588 11.785690 42 H 9.329777 8.500179 10.441834 9.705158 10.613066 43 H 2.924304 4.301565 4.253374 5.300773 5.281083 44 H 9.754998 8.116856 10.459156 8.944058 10.089228 45 H 1.084310 3.403034 2.131739 3.873379 3.385365 46 H 3.392600 1.083233 3.872071 2.146162 3.393356 47 H 2.146778 3.872946 1.084058 3.408639 2.157851 48 H 3.873455 2.147676 3.408647 1.084250 2.156776 31 32 33 34 35 31 C 0.000000 32 H 9.798796 0.000000 33 H 8.324413 3.285595 0.000000 34 H 9.939784 2.584951 1.778024 0.000000 35 H 8.295374 3.057639 4.303752 4.743552 0.000000 36 H 10.023186 2.494514 4.743132 4.518619 1.776222 37 H 9.113428 2.472817 4.901087 4.860978 1.774546 38 H 8.651359 4.037253 2.586686 3.478402 3.504790 39 H 10.453310 4.349803 4.481378 4.583321 3.578005 40 H 13.911923 4.478269 6.168626 4.701964 6.378604 41 H 12.924743 5.833195 6.560061 6.132427 5.556823 42 H 11.892060 4.760393 3.640191 2.546162 6.735666 43 H 6.620377 5.160560 4.677545 5.354336 5.933610 44 H 11.068619 6.917545 4.767795 5.191645 7.117903 45 H 4.583464 6.831853 6.021115 7.126954 6.647250 46 H 4.597451 5.588239 4.347089 5.886615 3.946350 47 H 2.675336 8.950867 7.770337 9.143659 8.165677 48 H 2.675563 8.060014 6.579939 8.235497 6.179412 36 37 38 39 40 36 H 0.000000 37 H 1.772344 0.000000 38 H 3.995879 4.832623 0.000000 39 H 3.237536 4.762728 2.342942 0.000000 40 H 4.853025 6.069598 6.042291 4.948378 0.000000 41 H 4.551755 6.316941 4.710599 2.496923 4.297820 42 H 6.216386 7.037674 4.492956 5.155469 4.414073 43 H 6.832426 5.626218 6.639424 8.320914 9.382981 44 H 7.193939 8.310900 3.675323 4.470768 6.987646 45 H 7.957530 6.671893 7.487139 9.284953 11.207861 46 H 5.619996 5.093465 4.228574 5.918188 9.426341 47 H 9.712689 8.508517 8.824438 10.703470 13.294668 48 H 7.924039 7.348026 6.315324 7.973174 11.850659 41 42 43 44 45 41 H 0.000000 42 H 5.958201 0.000000 43 H 10.475360 7.689021 0.000000 44 H 5.526416 4.170791 9.335989 0.000000 45 H 11.631431 9.424338 2.284814 10.276358 0.000000 46 H 8.392711 7.874635 4.769115 7.289435 4.295077 47 H 13.154832 11.296904 4.708862 11.426625 2.455254 48 H 10.413797 10.062831 6.318073 8.853472 4.957591 46 47 48 46 H 0.000000 47 H 4.956120 0.000000 48 H 2.479092 4.303466 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2796280 0.0628353 0.0596786 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.5196297067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3100.4776465367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.010124 -0.011314 -0.011030 Rot= 0.999999 0.000953 0.000198 -0.000723 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3654 1997. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2391 723. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99587304 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000036510 0.000017981 -0.000396493 2 9 -0.000447426 0.001003471 -0.000412536 3 9 -0.000845294 -0.000145917 -0.000221174 4 8 0.000826074 -0.001375298 0.000194705 5 7 -0.000375206 0.000843583 -0.000404611 6 7 0.000844319 0.000602630 -0.000567492 7 7 0.000263616 -0.000548051 -0.000579703 8 7 -0.001257469 0.001473674 0.000142648 9 7 0.000149375 0.000000382 0.000009276 10 6 -0.000243089 -0.001070664 0.000092070 11 6 -0.000034587 0.000632836 0.000093643 12 6 0.000554577 -0.000775945 -0.000676357 13 6 -0.000177473 0.000287732 -0.000235085 14 6 0.000223206 0.000341524 0.000148658 15 6 -0.000394338 0.000035718 0.000568033 16 6 0.000366083 -0.000071838 0.001220167 17 6 0.000296286 0.000514704 0.000668057 18 6 -0.000256783 -0.000493856 -0.000524465 19 6 -0.000512523 -0.000064193 -0.000355769 20 6 -0.000570493 0.000041491 -0.000134642 21 6 0.000684400 -0.000301569 -0.001391990 22 6 -0.000238962 0.000147726 0.000223830 23 6 0.001353433 0.000256094 0.000438033 24 6 -0.000351664 0.000193505 -0.000286691 25 6 -0.000317985 -0.001193801 0.001945629 26 6 -0.000140250 -0.000072127 0.000015010 27 6 -0.000172811 -0.000422628 0.000900551 28 6 0.000247052 0.000185706 -0.000324987 29 6 0.000323132 0.000187159 -0.000259468 30 6 -0.000027953 -0.000152780 0.000393428 31 6 -0.000101176 0.000050592 -0.000179472 32 1 0.000611459 0.000051721 -0.000482762 33 1 0.000074890 -0.000067786 0.000263230 34 1 -0.000486893 -0.000431666 0.000370785 35 1 0.000071774 -0.000023348 -0.000317552 36 1 0.000091872 -0.000027474 0.000001252 37 1 0.000093045 -0.000016705 -0.000046970 38 1 0.000535075 0.000660469 0.000390279 39 1 -0.000455673 -0.000448241 -0.000365587 40 1 0.000071511 -0.000037052 -0.000017906 41 1 0.000123731 0.000004715 0.000053140 42 1 -0.000079350 0.000319501 -0.000060698 43 1 -0.000207684 0.000018095 0.000068792 44 1 -0.000027769 -0.000131687 0.000150393 45 1 0.000066714 0.000030766 -0.000072126 46 1 -0.000087799 0.000042298 -0.000118026 47 1 -0.000063471 -0.000008326 -0.000024074 48 1 -0.000034013 -0.000063124 0.000105029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945629 RMS 0.000489114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002267484 RMS 0.000457625 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.71D-05 DEPred=-3.35D-04 R= 5.11D-02 Trust test= 5.11D-02 RLast= 2.69D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00224 0.00238 0.00344 0.00564 0.00686 Eigenvalues --- 0.01065 0.01090 0.01231 0.01385 0.01610 Eigenvalues --- 0.01610 0.01684 0.01705 0.01744 0.01791 Eigenvalues --- 0.02000 0.02095 0.02105 0.02154 0.02160 Eigenvalues --- 0.02180 0.02187 0.02189 0.02202 0.02206 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02262 Eigenvalues --- 0.02276 0.02279 0.02290 0.02368 0.02422 Eigenvalues --- 0.02484 0.02542 0.02567 0.03732 0.04504 Eigenvalues --- 0.04821 0.04988 0.05406 0.05608 0.05672 Eigenvalues --- 0.05767 0.06392 0.06985 0.09203 0.12612 Eigenvalues --- 0.14514 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16882 Eigenvalues --- 0.16982 0.17916 0.18330 0.21809 0.22000 Eigenvalues --- 0.22335 0.22592 0.23345 0.23640 0.23864 Eigenvalues --- 0.23913 0.24046 0.24523 0.24644 0.24843 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25989 0.27292 0.28174 0.28948 Eigenvalues --- 0.29244 0.29973 0.31773 0.32846 0.34242 Eigenvalues --- 0.34502 0.34510 0.34588 0.34779 0.34971 Eigenvalues --- 0.35125 0.35387 0.35486 0.35492 0.35528 Eigenvalues --- 0.35614 0.35630 0.35716 0.35931 0.35991 Eigenvalues --- 0.36035 0.38483 0.40063 0.41919 0.42556 Eigenvalues --- 0.42958 0.43198 0.44418 0.45675 0.45826 Eigenvalues --- 0.46793 0.46885 0.47337 0.47453 0.47594 Eigenvalues --- 0.47796 0.48100 0.48253 0.49410 0.51718 Eigenvalues --- 0.52941 0.53294 0.54922 0.56347 0.58338 Eigenvalues --- 0.61072 0.65307 1.28018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.40193038D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34818 0.65182 Iteration 1 RMS(Cart)= 0.05697075 RMS(Int)= 0.00110388 Iteration 2 RMS(Cart)= 0.00190226 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30079 -0.00049 0.00207 -0.00422 -0.00216 3.29863 R2 3.24324 -0.00037 0.00205 -0.00398 -0.00193 3.24130 R3 2.55725 -0.00071 0.00218 -0.00428 -0.00210 2.55515 R4 2.53190 0.00089 -0.00287 0.00553 0.00266 2.53456 R5 2.65708 -0.00002 -0.00365 0.00604 0.00239 2.65947 R6 1.83714 0.00049 0.00005 0.00039 0.00043 1.83758 R7 2.55871 -0.00084 -0.00187 0.00236 0.00048 2.55920 R8 2.73714 0.00100 -0.00103 0.00301 0.00198 2.73912 R9 2.53402 0.00019 0.00272 -0.00433 -0.00161 2.53241 R10 2.45011 0.00063 -0.00257 0.00474 0.00217 2.45228 R11 2.60739 -0.00042 -0.00218 0.00320 0.00102 2.60842 R12 2.49765 0.00042 0.00093 -0.00121 -0.00028 2.49737 R13 2.50043 -0.00013 -0.00414 0.00676 0.00263 2.50306 R14 2.56196 -0.00057 -0.00200 0.00277 0.00077 2.56274 R15 2.19200 0.00012 -0.00078 0.00135 0.00057 2.19256 R16 2.94933 -0.00111 -0.00171 0.00077 -0.00094 2.94839 R17 2.92853 -0.00083 -0.00124 0.00057 -0.00067 2.92786 R18 2.90277 0.00043 -0.00030 0.00124 0.00094 2.90371 R19 2.89574 -0.00001 -0.00057 0.00093 0.00036 2.89610 R20 2.84933 -0.00051 -0.00165 0.00193 0.00028 2.84962 R21 2.06659 -0.00072 0.00116 -0.00298 -0.00182 2.06476 R22 2.06284 0.00009 0.00044 -0.00060 -0.00016 2.06268 R23 2.05732 0.00065 0.00088 -0.00054 0.00034 2.05766 R24 2.63300 0.00044 -0.00056 0.00143 0.00087 2.63388 R25 2.63675 0.00004 -0.00089 0.00155 0.00066 2.63741 R26 2.06051 0.00026 -0.00009 0.00052 0.00043 2.06094 R27 2.06461 -0.00008 0.00018 -0.00041 -0.00024 2.06437 R28 2.06434 0.00003 0.00029 -0.00043 -0.00014 2.06420 R29 2.61457 0.00023 -0.00013 0.00046 0.00034 2.61490 R30 2.62729 0.00019 -0.00035 0.00077 0.00042 2.62771 R31 2.04662 -0.00019 0.00019 -0.00058 -0.00039 2.04622 R32 2.58361 0.00030 0.00020 -0.00004 0.00015 2.58377 R33 2.78936 -0.00025 -0.00073 0.00087 0.00013 2.78949 R34 2.61986 -0.00037 -0.00004 -0.00035 -0.00039 2.61947 R35 2.04567 -0.00005 -0.00024 0.00034 0.00010 2.04576 R36 2.61812 -0.00029 -0.00018 -0.00003 -0.00021 2.61791 R37 2.04711 -0.00009 -0.00025 0.00029 0.00004 2.04715 R38 2.04180 -0.00015 0.00007 -0.00032 -0.00025 2.04155 R39 2.04090 -0.00008 -0.00040 0.00055 0.00015 2.04105 R40 2.64645 0.00009 -0.00151 0.00261 0.00110 2.64755 R41 2.64763 -0.00064 -0.00206 0.00272 0.00065 2.64829 R42 2.04196 -0.00019 -0.00054 0.00062 0.00009 2.04204 R43 2.61772 0.00027 0.00033 -0.00027 0.00007 2.61779 R44 2.04905 -0.00008 0.00075 -0.00135 -0.00060 2.04845 R45 2.61820 0.00032 0.00061 -0.00068 -0.00007 2.61813 R46 2.04701 0.00014 0.00083 -0.00119 -0.00036 2.04666 R47 2.64609 -0.00030 -0.00153 0.00223 0.00070 2.64679 R48 2.04857 -0.00006 0.00015 -0.00034 -0.00019 2.04838 R49 2.64453 -0.00007 -0.00098 0.00155 0.00057 2.64510 R50 2.04894 -0.00012 0.00001 -0.00019 -0.00018 2.04876 R51 2.71170 0.00012 0.00151 -0.00236 -0.00085 2.71085 A1 1.56173 -0.00009 -0.00214 0.00332 0.00118 1.56291 A2 1.87743 0.00006 0.00027 -0.00027 0.00000 1.87743 A3 2.09615 0.00067 -0.00049 0.00208 0.00159 2.09774 A4 1.91093 -0.00021 -0.00129 0.00157 0.00029 1.91123 A5 2.26903 -0.00047 0.00133 -0.00323 -0.00189 2.26714 A6 1.95420 -0.00050 0.00084 -0.00230 -0.00147 1.95273 A7 1.79470 -0.00079 -0.00339 0.00394 0.00055 1.79526 A8 1.79575 -0.00162 -0.00461 0.00416 -0.00044 1.79531 A9 1.88074 -0.00186 -0.00379 0.00042 -0.00338 1.87736 A10 1.90228 0.00094 -0.00054 0.00233 0.00179 1.90407 A11 1.92560 0.00103 0.00336 0.00005 0.00341 1.92902 A12 1.92487 0.00041 0.00004 -0.00067 -0.00062 1.92425 A13 1.90579 0.00176 0.00110 0.00444 0.00554 1.91133 A14 1.92412 -0.00227 -0.00023 -0.00642 -0.00664 1.91748 A15 1.94493 0.00012 -0.00245 0.00385 0.00142 1.94635 A16 1.96231 -0.00045 -0.00412 0.00435 0.00025 1.96256 A17 1.85400 0.00027 0.00181 -0.00050 0.00130 1.85530 A18 1.92639 0.00005 -0.00178 0.00188 0.00013 1.92652 A19 1.89773 0.00002 0.00539 -0.00732 -0.00193 1.89580 A20 1.87464 0.00001 0.00180 -0.00314 -0.00135 1.87330 A21 1.93250 -0.00016 0.00097 -0.00209 -0.00113 1.93137 A22 1.89433 0.00044 0.00268 -0.00065 0.00202 1.89636 A23 1.88047 -0.00022 -0.00011 -0.00283 -0.00294 1.87753 A24 1.89865 0.00016 -0.00300 0.00717 0.00417 1.90282 A25 1.94985 -0.00021 -0.00175 0.00027 -0.00148 1.94836 A26 1.90717 0.00001 0.00139 -0.00202 -0.00062 1.90655 A27 2.14658 -0.00087 0.00131 -0.00398 -0.00270 2.14389 A28 2.10547 0.00107 -0.00111 0.00392 0.00278 2.10825 A29 2.03113 -0.00019 -0.00020 0.00006 -0.00016 2.03098 A30 1.92415 0.00024 -0.00439 0.00803 0.00365 1.92780 A31 1.92890 0.00002 0.00014 -0.00017 -0.00003 1.92887 A32 1.91846 0.00000 0.00129 -0.00213 -0.00084 1.91762 A33 1.90095 -0.00014 0.00116 -0.00235 -0.00119 1.89976 A34 1.89849 -0.00012 0.00060 -0.00135 -0.00075 1.89774 A35 1.89227 -0.00002 0.00129 -0.00223 -0.00093 1.89134 A36 1.98448 0.00036 0.00104 -0.00097 0.00008 1.98456 A37 2.11497 -0.00048 0.00069 -0.00216 -0.00145 2.11352 A38 2.18368 0.00012 -0.00171 0.00301 0.00132 2.18500 A39 2.08182 0.00009 0.00032 -0.00041 -0.00010 2.08172 A40 2.04211 -0.00007 -0.00035 0.00038 0.00002 2.04213 A41 2.15925 -0.00002 0.00001 0.00002 0.00003 2.15929 A42 2.13244 0.00003 -0.00020 0.00043 0.00024 2.13268 A43 2.05756 0.00057 -0.00281 0.00642 0.00361 2.06116 A44 2.09318 -0.00060 0.00300 -0.00686 -0.00386 2.08932 A45 2.00289 0.00017 -0.00041 0.00099 0.00058 2.00347 A46 2.07437 -0.00033 -0.00350 0.00515 0.00165 2.07602 A47 2.20589 0.00016 0.00387 -0.00611 -0.00224 2.20365 A48 2.04677 -0.00002 0.00091 -0.00160 -0.00068 2.04609 A49 2.11201 -0.00003 0.00056 -0.00103 -0.00047 2.11154 A50 2.12441 0.00005 -0.00148 0.00262 0.00115 2.12555 A51 2.06693 0.00002 0.00132 -0.00223 -0.00091 2.06602 A52 2.12078 -0.00011 0.00088 -0.00177 -0.00089 2.11989 A53 2.09548 0.00009 -0.00220 0.00400 0.00179 2.09728 A54 1.92495 0.00110 0.00376 -0.00385 -0.00009 1.92486 A55 2.14094 -0.00026 -0.00074 0.00094 0.00019 2.14114 A56 2.21729 -0.00084 -0.00301 0.00289 -0.00013 2.21716 A57 1.92145 0.00006 0.00067 -0.00105 -0.00038 1.92107 A58 2.11167 -0.00023 0.00082 -0.00199 -0.00117 2.11050 A59 2.24997 0.00017 -0.00148 0.00305 0.00157 2.25154 A60 2.06896 -0.00009 0.00057 -0.00107 -0.00050 2.06846 A61 2.08439 -0.00010 0.00128 -0.00228 -0.00099 2.08340 A62 2.12983 0.00019 -0.00185 0.00334 0.00149 2.13132 A63 2.11997 0.00040 0.00344 -0.00490 -0.00146 2.11851 A64 2.08524 -0.00028 -0.00328 0.00490 0.00162 2.08686 A65 2.07797 -0.00011 -0.00016 0.00001 -0.00015 2.07781 A66 1.99835 0.00152 0.00547 -0.00581 -0.00034 1.99802 A67 2.12572 -0.00073 -0.00201 0.00179 -0.00022 2.12550 A68 2.15909 -0.00079 -0.00346 0.00402 0.00056 2.15966 A69 2.10704 0.00005 0.00029 -0.00036 -0.00007 2.10697 A70 2.10169 0.00004 -0.00125 0.00222 0.00097 2.10266 A71 2.07439 -0.00009 0.00094 -0.00183 -0.00089 2.07350 A72 2.10694 0.00014 -0.00131 0.00244 0.00113 2.10806 A73 2.07715 -0.00000 -0.00312 0.00525 0.00213 2.07927 A74 2.09910 -0.00013 0.00443 -0.00769 -0.00326 2.09584 A75 2.08846 0.00000 0.00144 -0.00235 -0.00091 2.08755 A76 2.09937 -0.00002 0.00201 -0.00341 -0.00140 2.09796 A77 2.09534 0.00002 -0.00345 0.00576 0.00231 2.09766 A78 2.08844 0.00001 0.00291 -0.00483 -0.00192 2.08652 A79 2.10021 -0.00004 0.00047 -0.00089 -0.00042 2.09979 A80 2.09454 0.00003 -0.00338 0.00571 0.00234 2.09687 A81 2.09750 -0.00009 -0.00317 0.00511 0.00194 2.09944 A82 2.09207 0.00013 0.00095 -0.00133 -0.00038 2.09169 A83 2.09361 -0.00004 0.00222 -0.00378 -0.00155 2.09206 A84 3.14355 -0.00018 -0.00216 -0.00187 -0.00403 3.13953 A85 3.14060 0.00003 0.00017 0.00066 0.00083 3.14143 D1 0.00634 0.00003 0.00041 0.00025 0.00066 0.00700 D2 3.13767 0.00003 0.00810 -0.01190 -0.00381 3.13386 D3 -0.00280 -0.00011 -0.00238 0.00102 -0.00136 -0.00416 D4 3.12526 -0.00004 -0.00174 0.00165 -0.00008 3.12518 D5 -2.84253 0.00102 0.01889 -0.01386 0.00503 -2.83750 D6 -0.75360 0.00096 0.01644 -0.01310 0.00334 -0.75026 D7 1.36144 -0.00059 0.01792 -0.01951 -0.00159 1.35985 D8 3.03305 0.00007 0.00092 0.00061 0.00154 3.03459 D9 0.00658 0.00020 0.00429 -0.00256 0.00175 0.00833 D10 -1.04178 -0.00013 0.00291 -0.00215 0.00075 -1.04102 D11 1.04111 0.00025 0.00148 0.00497 0.00645 1.04756 D12 3.10438 0.00037 0.00454 0.00065 0.00519 3.10956 D13 1.95797 -0.00025 -0.00150 0.00224 0.00074 1.95871 D14 -2.24234 0.00013 -0.00292 0.00936 0.00644 -2.23590 D15 -0.17906 0.00025 0.00014 0.00504 0.00517 -0.17389 D16 -0.01246 -0.00024 -0.00463 0.00238 -0.00224 -0.01470 D17 3.13225 0.00001 -0.00514 0.00808 0.00295 3.13520 D18 -3.02394 -0.00019 -0.00062 -0.00172 -0.00233 -3.02628 D19 0.12077 0.00006 -0.00112 0.00398 0.00286 0.12362 D20 -0.00797 0.00007 0.00168 -0.00144 0.00025 -0.00772 D21 -3.13882 0.00007 -0.00636 0.01131 0.00495 -3.13387 D22 0.00583 -0.00016 -0.00366 0.00231 -0.00136 0.00447 D23 -3.12642 -0.00006 -0.00013 -0.00066 -0.00078 -3.12720 D24 0.00128 -0.00011 -0.00278 0.00205 -0.00073 0.00055 D25 3.13611 -0.00005 -0.00235 0.00278 0.00044 3.13655 D26 0.01228 0.00015 0.00267 -0.00101 0.00166 0.01394 D27 -3.13260 -0.00011 0.00321 -0.00703 -0.00381 -3.13641 D28 -0.00847 -0.00002 0.00016 -0.00070 -0.00055 -0.00902 D29 3.14003 -0.00008 -0.00030 -0.00144 -0.00174 3.13830 D30 -0.94228 -0.00004 0.03465 -0.03269 0.00196 -0.94032 D31 1.23104 -0.00022 0.02735 -0.02392 0.00343 1.23447 D32 -3.00643 -0.00029 0.02840 -0.02567 0.00273 -3.00370 D33 -3.01683 -0.00030 0.03754 -0.03538 0.00217 -3.01466 D34 -0.84351 -0.00047 0.03025 -0.02661 0.00363 -0.83987 D35 1.20220 -0.00055 0.03130 -0.02836 0.00294 1.20513 D36 1.14952 0.00112 0.03709 -0.02986 0.00724 1.15676 D37 -2.96034 0.00094 0.02979 -0.02109 0.00870 -2.95164 D38 -0.91463 0.00087 0.03084 -0.02284 0.00800 -0.90663 D39 1.20469 0.00121 0.02306 0.00937 0.03243 1.23712 D40 -0.87559 0.00067 0.02106 0.00696 0.02802 -0.84757 D41 -2.98245 0.00068 0.02241 0.00454 0.02696 -2.95549 D42 -3.01713 -0.00025 0.01814 0.01089 0.02903 -2.98810 D43 1.18578 -0.00079 0.01615 0.00848 0.02462 1.21039 D44 -0.92108 -0.00078 0.01749 0.00606 0.02356 -0.89752 D45 -0.91124 0.00075 0.01939 0.01183 0.03123 -0.88002 D46 -2.99152 0.00021 0.01740 0.00942 0.02682 -2.96471 D47 1.18480 0.00022 0.01874 0.00701 0.02576 1.21056 D48 -3.12506 0.00062 0.05023 0.03547 0.08571 -3.03935 D49 0.01632 0.00022 0.04996 0.02215 0.07211 0.08843 D50 1.09420 0.00120 0.05219 0.03224 0.08442 1.17862 D51 -2.04761 0.00080 0.05192 0.01891 0.07082 -1.97679 D52 -1.02309 0.00099 0.05158 0.03426 0.08585 -0.93724 D53 2.11829 0.00059 0.05131 0.02094 0.07224 2.19054 D54 1.12592 -0.00033 -0.00658 0.00345 -0.00313 1.12278 D55 -0.97655 -0.00033 -0.00527 0.00126 -0.00401 -0.98056 D56 -3.06455 -0.00032 -0.00778 0.00549 -0.00230 -3.06685 D57 -1.06745 0.00013 0.00188 -0.00649 -0.00461 -1.07206 D58 3.11327 0.00013 0.00319 -0.00867 -0.00548 3.10779 D59 1.02527 0.00014 0.00067 -0.00445 -0.00377 1.02150 D60 -3.11956 0.00008 -0.00250 0.00059 -0.00191 -3.12147 D61 1.06116 0.00008 -0.00119 -0.00159 -0.00278 1.05838 D62 -1.02684 0.00009 -0.00371 0.00263 -0.00107 -1.02792 D63 1.93100 0.00002 -0.00508 0.00596 0.00089 1.93189 D64 -1.22208 0.00003 0.00353 -0.00767 -0.00413 -1.22621 D65 -2.16867 -0.00012 -0.01265 0.01570 0.00305 -2.16563 D66 0.96143 -0.00011 -0.00404 0.00207 -0.00197 0.95945 D67 -0.10238 -0.00006 -0.00608 0.00609 0.00001 -0.10238 D68 3.02772 -0.00005 0.00253 -0.00754 -0.00501 3.02271 D69 -0.00491 0.00035 0.00402 -0.00197 0.00207 -0.00283 D70 3.13500 -0.00017 0.00064 -0.00732 -0.00665 3.12835 D71 3.13689 0.00073 0.00429 0.01083 0.01511 -3.13118 D72 -0.00639 0.00022 0.00090 0.00548 0.00639 0.00000 D73 -3.13705 0.00015 -0.00083 0.00718 0.00637 -3.13068 D74 0.00822 0.00042 0.00239 0.00808 0.01050 0.01872 D75 0.00434 -0.00022 -0.00109 -0.00529 -0.00638 -0.00204 D76 -3.13357 0.00004 0.00213 -0.00440 -0.00226 -3.13583 D77 -3.13928 -0.00058 -0.00379 -0.00702 -0.01081 3.13310 D78 0.00279 -0.00046 -0.00283 -0.00560 -0.00842 -0.00563 D79 0.00396 -0.00008 -0.00048 -0.00178 -0.00226 0.00170 D80 -3.13716 0.00005 0.00048 -0.00036 0.00012 -3.13703 D81 -0.00012 0.00009 0.00086 0.00152 0.00239 0.00227 D82 3.14086 0.00013 0.00058 0.00260 0.00318 -3.13915 D83 3.13772 -0.00018 -0.00245 0.00064 -0.00179 3.13593 D84 -0.00448 -0.00014 -0.00273 0.00172 -0.00100 -0.00548 D85 -0.00096 0.00018 0.00390 -0.00209 0.00182 0.00085 D86 -3.12765 0.00010 0.00317 -0.00273 0.00044 -3.12721 D87 3.13047 0.00006 -0.00002 0.00122 0.00121 3.13168 D88 0.00378 -0.00001 -0.00075 0.00058 -0.00017 0.00361 D89 -2.93923 -0.00003 -0.00339 0.00479 0.00140 -2.93782 D90 0.20553 -0.00007 -0.00397 0.00455 0.00058 0.20611 D91 0.21290 0.00009 0.00065 0.00139 0.00204 0.21494 D92 -2.92553 0.00004 0.00006 0.00115 0.00122 -2.92432 D93 -3.14111 0.00000 -0.00067 0.00125 0.00058 -3.14053 D94 0.00072 -0.00007 0.00020 -0.00239 -0.00219 -0.00147 D95 0.00001 -0.00012 -0.00164 -0.00019 -0.00183 -0.00182 D96 -3.14135 -0.00019 -0.00077 -0.00382 -0.00459 3.13724 D97 3.13928 -0.00001 0.00049 -0.00116 -0.00067 3.13861 D98 -0.00255 0.00007 -0.00039 0.00251 0.00212 -0.00043 D99 -0.00171 -0.00005 0.00076 -0.00222 -0.00145 -0.00316 D100 3.13965 0.00002 -0.00012 0.00145 0.00134 3.14099 D101 -3.12963 -0.00004 0.00035 -0.00171 -0.00136 -3.13099 D102 0.02420 -0.00003 0.00219 -0.00439 -0.00220 0.02200 D103 0.00882 -0.00000 0.00093 -0.00147 -0.00054 0.00828 D104 -3.12054 0.00001 0.00277 -0.00414 -0.00138 -3.12192 D105 3.13171 0.00005 -0.00076 0.00238 0.00163 3.13334 D106 -0.00712 0.00003 -0.00237 0.00472 0.00234 -0.00478 D107 -0.00680 0.00000 -0.00133 0.00216 0.00083 -0.00597 D108 3.13755 -0.00001 -0.00295 0.00449 0.00154 3.13909 D109 -0.00472 -0.00001 0.00011 -0.00034 -0.00023 -0.00495 D110 -3.14057 0.00002 0.00078 -0.00093 -0.00015 -3.14072 D111 3.12483 -0.00002 -0.00172 0.00232 0.00060 3.12543 D112 -0.01102 0.00000 -0.00105 0.00174 0.00068 -0.01033 D113 0.00073 0.00000 0.00069 -0.00103 -0.00034 0.00039 D114 -3.13813 -0.00002 -0.00036 0.00011 -0.00025 -3.13838 D115 3.13953 0.00002 0.00233 -0.00337 -0.00105 3.13848 D116 0.00067 -0.00001 0.00128 -0.00223 -0.00096 -0.00029 D117 -0.00148 0.00001 -0.00076 0.00149 0.00073 -0.00076 D118 -3.14126 0.00004 0.00035 0.00030 0.00066 -3.14061 D119 3.13437 -0.00001 -0.00140 0.00204 0.00064 3.13501 D120 -0.00541 0.00002 -0.00029 0.00085 0.00056 -0.00484 D121 0.00347 -0.00001 0.00036 -0.00080 -0.00044 0.00303 D122 -3.13994 -0.00004 -0.00075 0.00038 -0.00037 -3.14031 D123 -3.14085 0.00002 0.00141 -0.00195 -0.00054 -3.14139 D124 -0.00107 -0.00001 0.00029 -0.00076 -0.00047 -0.00154 Item Value Threshold Converged? Maximum Force 0.002267 0.000002 NO RMS Force 0.000458 0.000001 NO Maximum Displacement 0.374990 0.000006 NO RMS Displacement 0.057319 0.000004 NO Predicted change in Energy=-2.818132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.781067 -1.690366 2.598137 2 9 0 -3.571899 -0.936171 1.768850 3 9 0 -6.979007 -0.956484 -1.434642 4 8 0 -0.806758 0.260984 -1.247564 5 7 0 -2.153580 2.015897 0.724532 6 7 0 1.563938 -1.044955 0.248023 7 7 0 -1.877185 2.743824 -0.383517 8 7 0 -3.718170 3.540997 0.639265 9 7 0 8.653629 0.957377 -1.684651 10 6 0 -1.512717 -0.209867 -0.124841 11 6 0 -0.872634 -1.568441 0.298082 12 6 0 -1.386320 0.822943 1.023131 13 6 0 -2.993906 -0.426316 -0.471672 14 6 0 -0.820189 -2.554218 -0.874183 15 6 0 0.498766 -1.395879 0.900914 16 6 0 -3.949984 -0.774927 0.480710 17 6 0 -3.452723 -0.263055 -1.779608 18 6 0 2.672181 -0.980240 1.068315 19 6 0 -5.290536 -0.959471 0.191539 20 6 0 -4.788514 -0.438980 -2.123512 21 6 0 -3.256977 2.497872 1.312802 22 6 0 2.435906 -1.297050 2.377221 23 6 0 -5.685108 -0.785174 -1.125802 24 6 0 3.968072 -0.576806 0.487907 25 6 0 -2.843357 3.645455 -0.391712 26 6 0 5.164536 -0.723347 1.201953 27 6 0 4.008256 -0.032657 -0.802925 28 6 0 6.371664 -0.328589 0.648789 29 6 0 5.209448 0.363469 -1.368350 30 6 0 6.396266 0.217461 -0.640768 31 6 0 7.643626 0.626830 -1.219011 32 1 0 -1.519580 -1.983743 1.074494 33 1 0 -0.337199 1.101957 1.136782 34 1 0 -1.755161 0.422248 1.966017 35 1 0 -0.164375 -2.177470 -1.659919 36 1 0 -1.818403 -2.707116 -1.290803 37 1 0 -0.438846 -3.518736 -0.531452 38 1 0 -1.004733 1.208255 -1.342708 39 1 0 -2.732465 0.002533 -2.543270 40 1 0 -5.996492 -1.226172 0.967720 41 1 0 -5.131364 -0.311363 -3.143178 42 1 0 -3.672192 2.069688 2.213576 43 1 0 3.125218 -1.309819 3.208639 44 1 0 -2.911200 4.399962 -1.162309 45 1 0 5.162430 -1.158304 2.194852 46 1 0 3.084424 0.079066 -1.357033 47 1 0 7.292478 -0.446552 1.208385 48 1 0 5.231270 0.786263 -2.366429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.494979 0.000000 3 F 8.776140 4.676661 0.000000 4 O 4.595473 4.263560 6.293956 0.000000 5 N 5.085168 3.437577 6.064802 2.963581 0.000000 6 N 2.559781 5.357385 8.707532 3.092322 4.838990 7 N 5.968132 4.587713 6.389502 2.838465 1.354270 8 N 7.172689 4.619783 5.929712 4.774404 2.186582 9 N 9.345055 12.844288 15.751339 9.496048 11.122967 10 C 3.855896 2.890297 5.670391 1.407332 2.467015 11 C 2.835462 3.138304 6.376881 2.395862 3.830164 12 C 3.673545 2.902987 6.362794 2.409926 1.449479 13 C 5.027124 2.369382 4.133934 2.420332 2.846306 14 C 3.920111 4.144346 6.387324 2.839886 5.021929 15 C 1.745562 4.187477 7.846335 3.010904 4.325074 16 C 5.263494 1.352129 3.588386 3.733619 3.327944 17 C 6.255145 3.613702 3.610336 2.749331 3.626584 18 C 2.533958 6.283408 9.970496 4.359696 5.690605 19 C 6.571932 2.332846 2.344228 4.864648 4.356305 20 C 7.408115 4.108265 2.353850 4.136619 4.591367 21 C 5.958122 3.478478 5.773606 4.190789 1.340091 22 C 1.715224 6.049303 10.163015 5.106995 5.896641 23 C 7.516550 3.587125 1.341232 4.990749 4.872518 24 C 3.981217 7.656443 11.121101 5.149053 6.652272 25 C 7.109615 5.117627 6.274483 4.041641 2.092189 26 C 4.700985 8.757395 12.428661 6.528812 7.828551 27 C 4.972924 8.055378 11.044115 4.844408 6.670677 28 C 6.075292 10.024876 13.526838 7.448052 8.842066 29 C 6.289818 9.415049 12.259898 6.018290 7.831019 30 C 6.757276 10.319954 13.450141 7.228668 8.842980 31 C 8.187475 11.711460 14.709683 8.458348 10.084251 32 H 2.774984 2.406564 6.095602 3.307396 4.064671 33 H 3.344121 3.875147 7.413704 2.571541 2.074723 34 H 3.360828 2.276997 6.383882 3.354486 2.059062 35 H 4.388870 4.990842 6.926815 2.555142 5.217937 36 H 4.786949 3.946198 5.451352 3.136066 5.145947 37 H 3.824324 4.666589 7.081991 3.864513 5.928741 38 H 5.207816 4.568446 6.355037 0.972404 2.499123 39 H 6.453285 4.492238 4.492425 2.335380 3.881659 40 H 6.986346 2.569934 2.609485 5.835448 5.033698 41 H 8.355907 5.191372 2.597896 4.756380 5.407635 42 H 5.841010 3.040235 5.779467 4.843718 2.127516 43 H 2.452055 6.860319 11.125658 6.146999 6.715422 44 H 8.053936 6.123932 6.731473 4.644038 3.133357 45 H 4.431938 8.747533 12.673928 7.035325 8.109340 46 H 4.907109 7.423510 10.116869 3.896970 5.959943 47 H 6.773254 10.889837 14.523117 8.492933 9.773730 48 H 7.112308 9.877404 12.369165 6.163242 8.099509 6 7 8 9 10 6 N 0.000000 7 N 5.157036 0.000000 8 N 7.006047 2.251842 0.000000 9 N 7.616317 10.760222 12.850568 0.000000 10 C 3.209706 2.987313 4.417789 10.351332 0.000000 11 C 2.492675 4.479880 5.858313 10.052894 1.560222 12 C 3.576851 2.430924 3.601763 10.399555 1.549359 13 C 4.655602 3.362236 4.183099 11.791989 1.536575 14 C 3.036657 5.424688 6.916680 10.136143 2.556773 15 C 1.297692 4.942878 6.497981 8.872697 2.550463 16 C 5.525432 4.174326 4.325052 12.905066 2.574151 17 C 5.467133 3.670520 4.515775 12.168082 2.550431 18 C 1.380315 6.055840 7.839786 6.863739 4.419329 19 C 6.855240 5.069128 4.788216 14.199794 3.864443 20 C 6.807719 4.651200 4.961733 13.521598 3.844219 21 C 6.076726 2.200413 1.324561 12.378222 3.527195 22 C 2.314598 6.523273 8.018718 7.761529 4.799366 23 C 7.382653 5.244531 5.069524 14.455040 4.329174 24 C 2.461009 6.778864 8.721097 5.387780 5.527129 25 C 6.467879 1.321550 1.356143 11.877632 4.087215 26 C 3.738679 8.007548 9.869332 4.830227 6.827134 27 C 2.846740 6.520979 8.634152 4.830849 5.565281 28 C 4.877296 8.862780 10.806411 3.507993 7.923135 29 C 4.229191 7.540315 9.686566 3.509296 6.860214 30 C 5.072971 8.654402 10.723161 2.594775 7.937305 31 C 6.473767 9.789053 11.875856 1.160254 9.259368 32 H 3.327531 4.960199 5.962045 10.943366 2.141282 33 H 3.002241 2.716356 4.198500 9.424244 2.166661 34 H 4.015048 3.305286 3.916666 11.043399 2.197735 35 H 2.812455 5.364891 7.114533 9.358690 2.836539 36 H 4.070749 5.526244 6.809787 11.101670 2.772934 37 H 3.276937 6.427314 7.871745 10.199930 3.502448 38 H 3.769013 2.009774 4.090555 9.667669 1.937090 39 H 5.229497 3.593149 4.860131 11.458276 2.716928 40 H 7.596770 5.878385 5.293821 15.047558 4.725547 41 H 7.540920 5.247817 5.580742 13.919879 4.713307 42 H 6.401676 3.228220 2.155301 12.975333 3.915085 43 H 3.357528 7.372899 8.772916 7.723199 5.816565 44 H 7.187700 2.102023 2.152833 12.077645 4.927740 45 H 4.092937 8.451672 10.167022 5.631618 7.130084 46 H 2.480223 5.715438 7.889579 5.647549 4.768175 47 H 5.839225 9.838464 11.724283 3.491906 8.908703 48 H 4.861897 7.635058 9.834390 3.493801 7.176235 11 12 13 14 15 11 C 0.000000 12 C 2.551134 0.000000 13 C 2.529183 2.525751 0.000000 14 C 1.532551 3.914782 3.068391 0.000000 15 C 1.507953 2.914045 3.875926 2.496469 0.000000 16 C 3.183253 3.069166 1.393788 3.846716 4.511489 17 C 3.560573 3.647568 1.395658 3.605475 4.907417 18 C 3.674908 4.441277 5.897706 4.295038 2.219124 19 C 4.460948 4.371664 2.449206 4.864461 5.848905 20 C 4.740666 4.802992 2.439129 4.667189 6.165885 21 C 4.821788 2.527578 3.435757 6.020336 5.425546 22 C 3.917002 4.575734 6.193322 4.770142 2.437573 23 C 5.079455 5.067892 2.792711 5.182689 6.536118 24 C 4.944877 5.560151 7.029408 5.356574 3.588529 25 C 5.616429 3.477256 4.075338 6.539260 6.185120 26 C 6.162677 6.733254 8.333633 6.593889 4.723593 27 C 5.233922 5.759165 7.021038 5.447681 4.132549 28 C 7.357994 7.851909 9.432862 7.680860 5.974412 29 C 6.595528 7.030964 8.289922 6.716667 5.516827 30 C 7.543726 7.981467 9.413734 7.733945 6.305565 31 C 8.924543 9.306212 10.715630 9.048433 7.722335 32 H 1.092625 2.810317 2.643832 2.147541 2.109369 33 H 2.849760 1.091522 3.461335 4.200580 2.644552 34 H 2.742937 1.088868 2.863020 4.219035 3.085485 35 H 2.169405 4.206469 3.533372 1.090601 2.758352 36 H 2.171547 4.242912 2.693479 1.092420 3.448512 37 H 2.163319 4.707930 4.011853 1.092329 2.727143 38 H 3.227954 2.427193 2.717966 3.796021 3.751781 39 H 3.741686 3.899281 2.131615 3.602725 4.925324 40 H 5.178752 5.045357 3.424491 5.652470 6.497818 41 H 5.617766 5.715779 3.423285 5.363298 7.016353 42 H 4.974195 2.862995 3.728359 6.248894 5.579437 43 H 4.951873 5.447853 7.195065 5.812418 3.497321 44 H 6.473819 4.460547 4.876145 7.267459 7.033956 45 H 6.339397 6.941498 8.612316 6.867262 4.845666 46 H 4.594780 5.119188 6.163228 4.734272 3.736230 47 H 8.291945 8.773111 10.422702 8.636823 6.866607 48 H 7.064128 7.435251 8.527249 7.071476 6.150924 16 17 18 19 20 16 C 0.000000 17 C 2.370299 0.000000 18 C 6.651353 6.792603 0.000000 19 C 1.383748 2.783518 8.010869 0.000000 20 C 2.756441 1.390525 8.132816 2.425366 0.000000 21 C 3.447295 4.150184 6.878368 4.164831 4.772731 22 C 6.681987 7.281780 1.367270 8.036733 8.554831 23 C 2.364665 2.384034 8.642713 1.386165 1.385337 24 C 7.920538 7.765839 1.476133 9.271251 9.138726 25 C 4.639560 4.192139 7.345059 5.247305 4.844107 26 C 9.143157 9.130100 2.509121 10.506438 10.497752 27 C 8.095200 7.528160 2.486876 9.397632 8.904618 28 C 10.332661 10.120275 3.779792 11.688199 11.499887 29 C 9.413297 8.694530 3.765716 10.697340 10.058500 30 C 10.454063 9.926249 4.268989 11.775366 11.301714 31 C 11.801092 11.146081 5.703491 13.107195 12.510483 32 H 2.778611 3.852753 4.310210 4.006102 4.826952 33 H 4.123753 4.480522 3.660137 5.447800 5.728718 34 H 2.908026 4.169060 4.730137 4.190084 5.164029 35 H 4.569492 3.806907 4.113718 5.584706 4.961847 36 H 3.378647 2.980497 5.358440 4.160206 3.828760 37 H 4.569579 4.608775 4.322234 5.532761 5.562299 38 H 3.991537 2.889340 4.911440 5.041930 4.200004 39 H 3.351306 1.082815 6.574161 3.866311 2.144404 40 H 2.151510 3.866027 8.672744 1.082571 3.410953 41 H 3.839677 2.163214 8.892659 3.400841 1.083305 42 H 3.342428 4.629835 7.131952 3.985408 5.133218 43 H 7.601723 8.321516 2.212431 8.947098 9.582137 44 H 5.527935 4.734769 8.068235 6.018112 5.278596 45 H 9.280159 9.529882 2.739002 10.645060 10.871384 46 H 7.320485 6.559719 2.678505 8.580012 7.927107 47 H 11.270772 11.154421 4.653127 12.634450 12.532038 48 H 9.738529 8.766821 4.633243 10.968099 10.097341 21 22 23 24 25 21 C 0.000000 22 C 6.924112 0.000000 23 C 4.756154 8.859123 0.000000 24 C 7.895279 2.536887 9.789350 0.000000 25 C 2.096043 7.743769 5.314594 8.062058 0.000000 26 C 9.017229 3.025857 11.096714 1.401022 9.260267 27 C 7.978940 3.766206 9.727890 1.401413 7.787311 28 C 10.056864 4.406312 12.195220 2.421724 10.089216 29 C 9.133706 4.947642 10.957626 2.422977 8.750595 30 C 10.109491 5.204465 12.132607 2.793008 9.858184 31 C 11.346101 6.614722 13.403641 4.227530 10.944100 32 H 4.812505 4.220724 4.861018 5.695426 5.965737 33 H 3.241090 3.870922 6.105791 4.666331 3.884135 34 H 2.643928 4.548639 5.144094 5.994857 4.139096 35 H 6.345083 4.882121 5.718589 4.924673 6.533892 36 H 5.995010 5.791531 4.321169 6.417579 6.497234 37 H 6.895121 4.654080 5.945492 5.395829 7.558229 38 H 3.713145 5.652648 5.091829 5.591635 3.197635 39 H 4.622891 7.253428 3.368650 7.377050 4.232301 40 H 4.636003 8.549681 2.162006 9.997221 5.960123 41 H 5.591143 9.418596 2.144980 9.800764 5.334974 42 H 1.080342 6.976428 4.832548 8.267738 3.155556 43 H 7.669754 1.080079 9.832827 2.941105 8.552261 44 H 3.140650 8.577632 5.880607 8.649614 1.080604 45 H 9.221282 2.736137 11.350553 2.162936 9.688088 46 H 7.293285 4.032236 8.815049 2.148209 6.984953 47 H 10.953152 5.067132 13.190180 3.404076 11.047171 48 H 9.408330 5.886975 11.098463 3.406004 8.790568 26 27 28 29 30 26 C 0.000000 27 C 2.415279 0.000000 28 C 1.385273 2.789398 0.000000 29 C 2.790993 1.385454 2.428691 0.000000 30 C 2.407883 2.406542 1.400619 1.399725 0.000000 31 C 3.718862 3.718059 2.453445 2.452934 1.434523 32 H 6.803106 6.155357 8.074187 7.533705 8.393333 33 H 5.796988 4.892115 6.877023 6.130770 7.020083 34 H 7.055380 6.410223 8.267051 7.721867 8.560551 35 H 6.221100 4.769226 7.174141 5.951417 7.058072 36 H 7.675325 6.429674 8.746233 7.669758 8.743939 37 H 6.497445 5.657134 7.612690 6.904718 7.790371 38 H 6.947393 5.192426 7.793534 6.271393 7.499945 39 H 8.770190 6.961851 9.653188 8.036460 9.327349 40 H 11.174804 10.230085 12.404783 11.556698 12.579815 41 H 11.182819 9.438597 12.111934 10.513695 11.807961 42 H 9.322670 8.515187 10.444104 9.727532 10.627881 43 H 2.920540 4.301575 4.249124 5.300258 5.277336 44 H 9.851678 8.225336 10.574064 9.070869 10.217351 45 H 1.083992 3.403801 2.130958 3.874843 3.384645 46 H 3.393986 1.083043 3.872395 2.144000 3.391236 47 H 2.145879 3.873344 1.083957 3.410970 2.159509 48 H 3.875143 2.147310 3.411002 1.084156 2.158392 31 32 33 34 35 31 C 0.000000 32 H 9.799980 0.000000 33 H 8.334811 3.305064 0.000000 34 H 9.925898 2.576646 1.777710 0.000000 35 H 8.308031 3.057961 4.313473 4.736723 0.000000 36 H 10.032464 2.491425 4.753543 4.517056 1.775550 37 H 9.109600 2.470476 4.913669 4.847823 1.774194 38 H 8.668764 4.036928 2.569975 3.482615 3.502851 39 H 10.478868 4.301698 4.526457 4.633029 3.482500 40 H 13.938013 4.541811 6.121794 4.658624 6.467073 41 H 12.953107 5.799189 6.580239 6.167723 5.509391 42 H 11.912691 4.728799 3.635679 2.539753 6.734024 43 H 6.615944 5.155861 4.700808 5.325624 5.939453 44 H 11.209108 6.905910 4.773693 5.190863 7.145298 45 H 4.582302 6.825380 6.039389 7.099548 6.653782 46 H 4.594063 5.600390 4.355792 5.880648 3.967165 47 H 2.677257 8.946131 7.785563 9.120778 8.174834 48 H 2.676089 8.067643 6.586349 8.228780 6.196439 36 37 38 39 40 36 H 0.000000 37 H 1.771586 0.000000 38 H 3.999360 4.829370 0.000000 39 H 3.121919 4.659124 2.424907 0.000000 40 H 4.974992 6.196030 6.015161 4.948802 0.000000 41 H 4.488500 6.255244 4.751843 2.492616 4.299396 42 H 6.207661 7.015709 4.528195 5.271034 4.221045 43 H 6.829115 5.618732 6.641684 8.313795 9.393312 44 H 7.191751 8.319633 3.722117 4.612633 6.760876 45 H 7.954913 6.661731 7.493253 9.280448 11.226397 46 H 5.639584 5.102862 4.242226 5.937105 9.464204 47 H 9.714126 8.499337 8.836865 10.713360 13.313995 48 H 7.940941 7.351896 6.333547 8.004160 11.883984 41 42 43 44 45 41 H 0.000000 42 H 6.040977 0.000000 43 H 10.464877 7.656108 0.000000 44 H 5.572213 4.172037 9.388565 0.000000 45 H 11.626438 9.405893 2.280560 10.360906 0.000000 46 H 8.416764 7.897068 4.772424 7.392941 4.297101 47 H 13.164583 11.294506 4.702373 11.542268 2.452919 48 H 10.449512 10.094318 6.317469 8.989357 4.958968 46 47 48 46 H 0.000000 47 H 4.956346 0.000000 48 H 2.475470 4.306706 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2843821 0.0623430 0.0595218 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6198536399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3101.5776824017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.003694 0.011947 0.004040 Rot= 1.000000 -0.000454 -0.000103 0.000646 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1461 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1298 818. Error on total polarization charges = 0.01037 SCF Done: E(RwB97XD) = -1794.99597905 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000390493 -0.000057404 0.000040589 2 9 -0.000117242 -0.000697599 0.000222451 3 9 0.000104775 -0.000054620 0.000078801 4 8 -0.000017810 -0.000340024 0.000426673 5 7 0.000733794 0.000975737 -0.000801976 6 7 0.000402963 0.000289657 0.000228968 7 7 0.001119401 -0.001288450 -0.000611126 8 7 -0.000942902 0.000383287 0.000609025 9 7 -0.000532148 -0.000118169 0.000156088 10 6 -0.000087271 -0.000078727 0.000162490 11 6 -0.000120918 0.000839456 -0.000827587 12 6 0.000605066 0.000172205 -0.000136926 13 6 -0.000119409 0.000368912 -0.000484488 14 6 0.000135045 0.000161669 0.000084886 15 6 0.000570921 0.000166754 -0.000001125 16 6 0.000098186 -0.000109956 -0.000341597 17 6 0.000352290 -0.000370430 0.000469144 18 6 -0.000392750 -0.000145257 -0.000769146 19 6 -0.000198957 0.000001726 -0.000271576 20 6 -0.000202384 -0.000139204 0.000241048 21 6 -0.000001000 0.001584937 -0.001593979 22 6 -0.000158323 0.000028137 0.000189237 23 6 -0.000050160 0.000132652 -0.000063411 24 6 -0.000054078 0.000176595 -0.000393610 25 6 -0.000355779 -0.001691366 0.002401734 26 6 -0.000349429 0.000189519 -0.000527623 27 6 -0.000350737 -0.000436584 0.000958958 28 6 -0.000309040 0.000242834 -0.000633136 29 6 0.000415540 -0.000173295 0.000677804 30 6 0.000013853 -0.000019482 0.000124995 31 6 0.001067319 0.000190949 -0.000265227 32 1 -0.000707169 -0.000106377 0.000494062 33 1 0.000159475 -0.000077449 -0.000161077 34 1 0.000237981 0.000086976 -0.000141959 35 1 0.000057025 0.000170609 0.000048797 36 1 -0.000048254 0.000026597 0.000027645 37 1 0.000131448 -0.000075837 -0.000021619 38 1 -0.000412004 -0.000252000 0.000215456 39 1 0.000314300 0.000123959 0.000083664 40 1 0.000033231 0.000039830 -0.000105075 41 1 0.000006199 0.000002256 0.000157974 42 1 -0.000226814 0.000115079 -0.000131936 43 1 -0.000164800 0.000069716 -0.000072432 44 1 -0.000053056 -0.000102355 0.000243477 45 1 -0.000046848 -0.000118350 0.000075548 46 1 -0.000414044 -0.000140583 0.000043365 47 1 0.000110169 0.000089234 -0.000213001 48 1 0.000154837 -0.000035765 0.000106756 ------------------------------------------------------------------- Cartesian Forces: Max 0.002401734 RMS 0.000477851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001958148 RMS 0.000431584 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-04 DEPred=-2.82D-04 R= 3.76D-01 Trust test= 3.76D-01 RLast= 2.15D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00234 0.00270 0.00344 0.00679 0.00705 Eigenvalues --- 0.01046 0.01089 0.01243 0.01445 0.01610 Eigenvalues --- 0.01614 0.01692 0.01703 0.01727 0.01791 Eigenvalues --- 0.01999 0.02092 0.02105 0.02154 0.02160 Eigenvalues --- 0.02180 0.02189 0.02191 0.02201 0.02206 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02275 Eigenvalues --- 0.02279 0.02289 0.02291 0.02379 0.02472 Eigenvalues --- 0.02518 0.02564 0.02595 0.03741 0.04603 Eigenvalues --- 0.04816 0.05171 0.05394 0.05596 0.05674 Eigenvalues --- 0.05840 0.06436 0.07025 0.09152 0.12613 Eigenvalues --- 0.13855 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16124 0.16840 Eigenvalues --- 0.17038 0.18297 0.20096 0.21498 0.22000 Eigenvalues --- 0.22255 0.22529 0.23324 0.23635 0.23854 Eigenvalues --- 0.23919 0.24397 0.24629 0.24695 0.24848 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25997 0.26265 0.27951 0.28899 0.29184 Eigenvalues --- 0.29683 0.30259 0.32031 0.32666 0.34492 Eigenvalues --- 0.34501 0.34532 0.34596 0.34777 0.35057 Eigenvalues --- 0.35170 0.35383 0.35483 0.35492 0.35572 Eigenvalues --- 0.35626 0.35666 0.35729 0.35928 0.36010 Eigenvalues --- 0.36079 0.38326 0.40162 0.41941 0.42517 Eigenvalues --- 0.42867 0.43124 0.44460 0.45715 0.46118 Eigenvalues --- 0.46795 0.47006 0.47277 0.47478 0.47766 Eigenvalues --- 0.47837 0.48227 0.48443 0.49786 0.51810 Eigenvalues --- 0.52752 0.52985 0.55193 0.56111 0.59693 Eigenvalues --- 0.61268 0.65041 1.28016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.18710283D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.29680 0.32997 0.37323 Iteration 1 RMS(Cart)= 0.03268990 RMS(Int)= 0.00020216 Iteration 2 RMS(Cart)= 0.00037689 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29863 -0.00020 0.00270 -0.00335 -0.00065 3.29798 R2 3.24130 0.00002 0.00253 -0.00274 -0.00020 3.24110 R3 2.55515 0.00026 0.00272 -0.00283 -0.00010 2.55505 R4 2.53456 -0.00011 -0.00351 0.00382 0.00031 2.53487 R5 2.65947 -0.00092 -0.00377 0.00304 -0.00073 2.65874 R6 1.83758 -0.00018 -0.00028 0.00026 -0.00002 1.83756 R7 2.55920 -0.00156 -0.00141 0.00003 -0.00138 2.55782 R8 2.73912 -0.00017 -0.00198 0.00223 0.00025 2.73937 R9 2.53241 0.00074 0.00269 -0.00217 0.00052 2.53292 R10 2.45228 -0.00042 -0.00300 0.00298 -0.00002 2.45226 R11 2.60842 -0.00101 -0.00197 0.00101 -0.00096 2.60745 R12 2.49737 0.00046 0.00073 -0.00033 0.00040 2.49777 R13 2.50306 -0.00160 -0.00422 0.00322 -0.00100 2.50206 R14 2.56274 -0.00062 -0.00169 0.00107 -0.00061 2.56212 R15 2.19256 -0.00056 -0.00085 0.00071 -0.00014 2.19242 R16 2.94839 -0.00158 -0.00032 -0.00289 -0.00321 2.94518 R17 2.92786 -0.00006 -0.00024 -0.00024 -0.00048 2.92738 R18 2.90371 -0.00011 -0.00083 0.00090 0.00007 2.90378 R19 2.89610 -0.00029 -0.00058 0.00016 -0.00042 2.89568 R20 2.84962 -0.00046 -0.00114 0.00033 -0.00081 2.84880 R21 2.06476 0.00081 0.00195 -0.00126 0.00069 2.06545 R22 2.06268 0.00012 0.00037 -0.00020 0.00017 2.06285 R23 2.05766 -0.00024 0.00026 -0.00034 -0.00008 2.05759 R24 2.63388 0.00025 -0.00094 0.00137 0.00044 2.63431 R25 2.63741 -0.00078 -0.00097 0.00027 -0.00070 2.63671 R26 2.06094 0.00006 -0.00035 0.00055 0.00019 2.06113 R27 2.06437 0.00003 0.00027 -0.00028 -0.00001 2.06436 R28 2.06420 0.00011 0.00026 -0.00012 0.00014 2.06435 R29 2.61490 0.00019 -0.00031 0.00058 0.00027 2.61518 R30 2.62771 0.00010 -0.00049 0.00065 0.00016 2.62787 R31 2.04622 0.00018 0.00038 -0.00024 0.00014 2.04636 R32 2.58377 0.00033 0.00000 0.00037 0.00038 2.58415 R33 2.78949 -0.00035 -0.00051 -0.00001 -0.00052 2.78896 R34 2.61947 -0.00034 0.00025 -0.00069 -0.00044 2.61903 R35 2.04576 -0.00011 -0.00021 0.00006 -0.00014 2.04562 R36 2.61791 -0.00033 0.00004 -0.00046 -0.00041 2.61750 R37 2.04715 -0.00015 -0.00017 -0.00004 -0.00022 2.04694 R38 2.04155 -0.00007 0.00021 -0.00037 -0.00016 2.04139 R39 2.04105 -0.00016 -0.00033 0.00012 -0.00021 2.04084 R40 2.64755 -0.00038 -0.00164 0.00137 -0.00027 2.64728 R41 2.64829 -0.00120 -0.00164 0.00035 -0.00130 2.64699 R42 2.04204 -0.00024 -0.00037 0.00002 -0.00035 2.04169 R43 2.61779 0.00033 0.00014 0.00024 0.00039 2.61817 R44 2.04845 0.00012 0.00085 -0.00077 0.00008 2.04853 R45 2.61813 0.00053 0.00040 0.00016 0.00057 2.61869 R46 2.04666 0.00032 0.00073 -0.00031 0.00042 2.04707 R47 2.64679 -0.00076 -0.00137 0.00061 -0.00076 2.64603 R48 2.04838 -0.00003 0.00022 -0.00029 -0.00007 2.04831 R49 2.64510 -0.00036 -0.00096 0.00064 -0.00032 2.64478 R50 2.04876 -0.00011 0.00013 -0.00033 -0.00020 2.04856 R51 2.71085 0.00053 0.00146 -0.00090 0.00056 2.71142 A1 1.56291 -0.00048 -0.00206 0.00139 -0.00067 1.56224 A2 1.87743 -0.00078 0.00015 -0.00233 -0.00218 1.87525 A3 2.09774 -0.00057 -0.00140 0.00068 -0.00072 2.09702 A4 1.91123 0.00025 -0.00094 0.00125 0.00030 1.91153 A5 2.26714 0.00031 0.00210 -0.00200 0.00010 2.26724 A6 1.95273 -0.00016 0.00151 -0.00231 -0.00081 1.95192 A7 1.79526 -0.00153 -0.00233 -0.00076 -0.00310 1.79216 A8 1.79531 -0.00164 -0.00233 -0.00185 -0.00418 1.79113 A9 1.87736 0.00053 0.00021 -0.00245 -0.00225 1.87511 A10 1.90407 -0.00067 -0.00157 -0.00073 -0.00231 1.90177 A11 1.92902 -0.00039 -0.00048 0.00041 -0.00006 1.92896 A12 1.92425 -0.00043 0.00046 -0.00124 -0.00079 1.92346 A13 1.91133 -0.00058 -0.00326 0.00448 0.00122 1.91255 A14 1.91748 0.00152 0.00454 -0.00053 0.00401 1.92150 A15 1.94635 0.00025 -0.00241 0.00262 0.00023 1.94658 A16 1.96256 -0.00044 -0.00253 -0.00001 -0.00253 1.96003 A17 1.85530 -0.00007 0.00012 0.00024 0.00035 1.85565 A18 1.92652 0.00003 -0.00111 0.00060 -0.00049 1.92603 A19 1.89580 0.00008 0.00444 -0.00250 0.00194 1.89774 A20 1.87330 0.00016 0.00198 -0.00124 0.00074 1.87403 A21 1.93137 0.00003 0.00135 -0.00142 -0.00007 1.93130 A22 1.89636 -0.00004 0.00011 -0.00032 -0.00021 1.89615 A23 1.87753 0.00013 0.00201 -0.00111 0.00090 1.87843 A24 1.90282 -0.00032 -0.00465 0.00329 -0.00135 1.90146 A25 1.94836 0.00019 0.00004 0.00082 0.00087 1.94923 A26 1.90655 0.00001 0.00123 -0.00137 -0.00013 1.90642 A27 2.14389 0.00127 0.00265 -0.00096 0.00171 2.14559 A28 2.10825 -0.00123 -0.00259 0.00105 -0.00153 2.10672 A29 2.03098 -0.00004 -0.00000 -0.00014 -0.00013 2.03084 A30 1.92780 -0.00027 -0.00508 0.00463 -0.00045 1.92735 A31 1.92887 -0.00003 0.00010 -0.00011 -0.00000 1.92887 A32 1.91762 0.00011 0.00133 -0.00102 0.00031 1.91793 A33 1.89976 0.00012 0.00150 -0.00150 0.00001 1.89977 A34 1.89774 0.00005 0.00087 -0.00102 -0.00015 1.89759 A35 1.89134 0.00003 0.00140 -0.00111 0.00029 1.89162 A36 1.98456 0.00053 0.00054 0.00053 0.00108 1.98564 A37 2.11352 -0.00023 0.00142 -0.00213 -0.00070 2.11282 A38 2.18500 -0.00031 -0.00190 0.00154 -0.00035 2.18465 A39 2.08172 0.00049 0.00026 0.00064 0.00090 2.08263 A40 2.04213 -0.00032 -0.00021 -0.00042 -0.00063 2.04150 A41 2.15929 -0.00017 -0.00002 -0.00023 -0.00025 2.15904 A42 2.13268 0.00012 -0.00028 0.00051 0.00022 2.13290 A43 2.06116 -0.00035 -0.00415 0.00392 -0.00022 2.06094 A44 2.08932 0.00023 0.00443 -0.00443 -0.00000 2.08932 A45 2.00347 0.00007 -0.00065 0.00086 0.00021 2.00369 A46 2.07602 -0.00073 -0.00317 0.00184 -0.00133 2.07469 A47 2.20365 0.00066 0.00379 -0.00271 0.00108 2.20473 A48 2.04609 0.00011 0.00100 -0.00082 0.00019 2.04627 A49 2.11154 -0.00001 0.00065 -0.00071 -0.00006 2.11149 A50 2.12555 -0.00010 -0.00165 0.00152 -0.00013 2.12542 A51 2.06602 0.00010 0.00140 -0.00137 0.00003 2.06605 A52 2.11989 -0.00001 0.00113 -0.00122 -0.00009 2.11980 A53 2.09728 -0.00009 -0.00252 0.00258 0.00006 2.09734 A54 1.92486 0.00096 0.00222 0.00013 0.00235 1.92721 A55 2.14114 -0.00023 -0.00056 0.00031 -0.00025 2.14089 A56 2.21716 -0.00073 -0.00163 -0.00049 -0.00212 2.21504 A57 1.92107 0.00004 0.00065 -0.00047 0.00018 1.92125 A58 2.11050 -0.00008 0.00129 -0.00180 -0.00051 2.10999 A59 2.25154 0.00004 -0.00195 0.00228 0.00034 2.25187 A60 2.06846 -0.00002 0.00067 -0.00077 -0.00010 2.06837 A61 2.08340 0.00014 0.00143 -0.00127 0.00016 2.08356 A62 2.13132 -0.00012 -0.00211 0.00205 -0.00006 2.13126 A63 2.11851 0.00079 0.00300 -0.00149 0.00151 2.12002 A64 2.08686 -0.00065 -0.00301 0.00188 -0.00114 2.08572 A65 2.07781 -0.00014 0.00002 -0.00038 -0.00037 2.07745 A66 1.99802 0.00196 0.00337 0.00119 0.00456 2.00258 A67 2.12550 -0.00087 -0.00100 -0.00098 -0.00198 2.12352 A68 2.15966 -0.00109 -0.00238 -0.00020 -0.00258 2.15708 A69 2.10697 0.00013 0.00022 0.00004 0.00026 2.10722 A70 2.10266 -0.00012 -0.00140 0.00123 -0.00017 2.10249 A71 2.07350 -0.00001 0.00116 -0.00126 -0.00010 2.07341 A72 2.10806 -0.00007 -0.00154 0.00152 -0.00002 2.10804 A73 2.07927 -0.00027 -0.00328 0.00270 -0.00058 2.07869 A74 2.09584 0.00034 0.00483 -0.00422 0.00061 2.09645 A75 2.08755 0.00023 0.00146 -0.00109 0.00037 2.08792 A76 2.09796 0.00015 0.00213 -0.00176 0.00037 2.09834 A77 2.09766 -0.00037 -0.00360 0.00285 -0.00075 2.09691 A78 2.08652 0.00043 0.00302 -0.00231 0.00071 2.08722 A79 2.09979 -0.00006 0.00056 -0.00060 -0.00004 2.09975 A80 2.09687 -0.00038 -0.00358 0.00291 -0.00067 2.09621 A81 2.09944 -0.00059 -0.00318 0.00223 -0.00095 2.09849 A82 2.09169 0.00019 0.00081 -0.00044 0.00037 2.09206 A83 2.09206 0.00040 0.00236 -0.00179 0.00058 2.09263 A84 3.13953 0.00019 0.00159 0.00226 0.00386 3.14338 A85 3.14143 -0.00003 -0.00049 0.00003 -0.00046 3.14098 D1 0.00700 0.00000 -0.00023 0.00032 0.00009 0.00709 D2 3.13386 0.00010 0.00732 -0.00413 0.00317 3.13704 D3 -0.00416 -0.00005 -0.00041 -0.00149 -0.00190 -0.00606 D4 3.12518 -0.00005 -0.00094 -0.00048 -0.00141 3.12377 D5 -2.83750 -0.00015 0.00728 -0.00701 0.00026 -2.83723 D6 -0.75026 -0.00075 0.00707 -0.01033 -0.00326 -0.75352 D7 1.35985 0.00046 0.01138 -0.01119 0.00019 1.36004 D8 3.03459 0.00007 -0.00056 0.00178 0.00122 3.03581 D9 0.00833 0.00012 0.00123 0.00256 0.00380 0.01212 D10 -1.04102 0.00037 0.00113 0.00651 0.00764 -1.03338 D11 1.04756 -0.00003 -0.00369 0.00949 0.00581 1.05336 D12 3.10956 0.00003 -0.00105 0.00708 0.00604 3.11560 D13 1.95871 0.00029 -0.00138 0.00585 0.00447 1.96317 D14 -2.23590 -0.00011 -0.00620 0.00883 0.00263 -2.23327 D15 -0.17389 -0.00005 -0.00356 0.00642 0.00286 -0.17103 D16 -0.01470 -0.00013 -0.00108 -0.00273 -0.00381 -0.01851 D17 3.13520 -0.00015 -0.00502 0.00260 -0.00242 3.13279 D18 -3.02628 0.00001 0.00128 -0.00212 -0.00083 -3.02711 D19 0.12362 -0.00001 -0.00265 0.00321 0.00056 0.12418 D20 -0.00772 0.00005 0.00079 0.00097 0.00176 -0.00596 D21 -3.13387 -0.00005 -0.00712 0.00567 -0.00147 -3.13534 D22 0.00447 -0.00009 -0.00114 -0.00221 -0.00335 0.00112 D23 -3.12720 -0.00002 0.00047 -0.00092 -0.00044 -3.12764 D24 0.00055 -0.00009 -0.00108 -0.00163 -0.00271 -0.00216 D25 3.13655 -0.00006 -0.00165 0.00029 -0.00136 3.13519 D26 0.01394 0.00005 0.00036 0.00158 0.00195 0.01589 D27 -3.13641 0.00007 0.00452 -0.00403 0.00049 -3.13592 D28 -0.00902 0.00003 0.00047 0.00008 0.00056 -0.00846 D29 3.13830 -0.00001 0.00105 -0.00187 -0.00082 3.13748 D30 -0.94032 0.00014 0.01846 0.00794 0.02641 -0.91391 D31 1.23447 0.00003 0.01325 0.01075 0.02400 1.25847 D32 -3.00370 -0.00005 0.01434 0.00939 0.02374 -2.97997 D33 -3.01466 0.00088 0.01997 0.01099 0.03096 -2.98370 D34 -0.83987 0.00078 0.01476 0.01380 0.02856 -0.81132 D35 1.20513 0.00069 0.01586 0.01244 0.02829 1.23343 D36 1.15676 -0.00035 0.01615 0.00955 0.02570 1.18246 D37 -2.95164 -0.00046 0.01094 0.01235 0.02329 -2.92835 D38 -0.90663 -0.00055 0.01203 0.01099 0.02303 -0.88360 D39 1.23712 -0.00024 -0.00960 0.00864 -0.00096 1.23616 D40 -0.84757 -0.00000 -0.00764 0.00783 0.00019 -0.84738 D41 -2.95549 0.00008 -0.00612 0.00682 0.00070 -2.95479 D42 -2.98810 -0.00025 -0.01002 0.00448 -0.00554 -2.99364 D43 1.21039 -0.00001 -0.00806 0.00368 -0.00439 1.20601 D44 -0.89752 0.00007 -0.00655 0.00267 -0.00387 -0.90140 D45 -0.88002 -0.00027 -0.01085 0.00893 -0.00193 -0.88195 D46 -2.96471 -0.00004 -0.00890 0.00812 -0.00078 -2.96549 D47 1.21056 0.00004 -0.00738 0.00711 -0.00027 1.21029 D48 -3.03935 -0.00053 -0.03151 -0.00424 -0.03575 -3.07510 D49 0.08843 -0.00023 -0.02210 -0.00843 -0.03053 0.05789 D50 1.17862 -0.00058 -0.02948 -0.00424 -0.03371 1.14491 D51 -1.97679 -0.00029 -0.02007 -0.00843 -0.02849 -2.00528 D52 -0.93724 -0.00063 -0.03083 -0.00523 -0.03607 -0.97331 D53 2.19054 -0.00034 -0.02142 -0.00942 -0.03085 2.15969 D54 1.12278 -0.00019 -0.00156 -0.00476 -0.00633 1.11645 D55 -0.98056 -0.00014 -0.00020 -0.00584 -0.00604 -0.98660 D56 -3.06685 -0.00023 -0.00284 -0.00375 -0.00660 -3.07345 D57 -1.07206 0.00019 0.00432 -0.00714 -0.00282 -1.07488 D58 3.10779 0.00023 0.00568 -0.00822 -0.00254 3.10525 D59 1.02150 0.00014 0.00304 -0.00613 -0.00309 1.01840 D60 -3.12147 -0.00008 -0.00009 -0.00450 -0.00458 -3.12605 D61 1.05838 -0.00004 0.00128 -0.00558 -0.00430 1.05408 D62 -1.02792 -0.00012 -0.00137 -0.00349 -0.00485 -1.03277 D63 1.93189 -0.00017 -0.00353 -0.00067 -0.00420 1.92769 D64 -1.22621 -0.00006 0.00493 -0.00566 -0.00073 -1.22694 D65 -2.16563 -0.00015 -0.00939 0.00322 -0.00616 -2.17179 D66 0.95945 -0.00004 -0.00093 -0.00177 -0.00270 0.95676 D67 -0.10238 0.00006 -0.00349 -0.00018 -0.00367 -0.10605 D68 3.02271 0.00017 0.00497 -0.00518 -0.00021 3.02250 D69 -0.00283 -0.00023 0.00085 -0.00223 -0.00139 -0.00422 D70 3.12835 0.00009 0.00504 -0.00320 0.00183 3.13018 D71 -3.13118 -0.00051 -0.00817 0.00178 -0.00639 -3.13757 D72 0.00000 -0.00018 -0.00397 0.00081 -0.00316 -0.00316 D73 -3.13068 -0.00008 -0.00495 0.00369 -0.00128 -3.13195 D74 0.01872 -0.00019 -0.00601 0.00395 -0.00208 0.01664 D75 -0.00204 0.00021 0.00387 -0.00024 0.00363 0.00159 D76 -3.13583 0.00010 0.00281 0.00001 0.00282 -3.13301 D77 3.13310 0.00036 0.00543 -0.00158 0.00384 3.13694 D78 -0.00563 0.00028 0.00430 -0.00143 0.00287 -0.00277 D79 0.00170 0.00004 0.00132 -0.00064 0.00068 0.00238 D80 -3.13703 -0.00004 0.00019 -0.00049 -0.00030 -3.13733 D81 0.00227 -0.00009 -0.00119 -0.00046 -0.00165 0.00062 D82 -3.13915 -0.00008 -0.00190 0.00081 -0.00109 -3.14024 D83 3.13593 0.00002 -0.00014 -0.00068 -0.00083 3.13510 D84 -0.00548 0.00003 -0.00086 0.00059 -0.00028 -0.00576 D85 0.00085 0.00009 0.00096 0.00239 0.00335 0.00420 D86 -3.12721 0.00010 0.00151 0.00131 0.00282 -3.12440 D87 3.13168 -0.00000 -0.00086 0.00103 0.00017 3.13185 D88 0.00361 0.00000 -0.00031 -0.00005 -0.00036 0.00325 D89 -2.93782 -0.00002 -0.00293 0.00262 -0.00031 -2.93813 D90 0.20611 -0.00005 -0.00268 0.00128 -0.00140 0.20470 D91 0.21494 0.00008 -0.00106 0.00404 0.00298 0.21792 D92 -2.92432 0.00005 -0.00082 0.00270 0.00188 -2.92243 D93 -3.14053 -0.00004 -0.00079 -0.00005 -0.00084 -3.14137 D94 -0.00147 0.00009 0.00165 -0.00013 0.00153 0.00006 D95 -0.00182 0.00004 0.00035 -0.00020 0.00014 -0.00167 D96 3.13724 0.00017 0.00279 -0.00028 0.00251 3.13975 D97 3.13861 0.00007 0.00075 0.00057 0.00133 3.13993 D98 -0.00043 -0.00007 -0.00171 0.00065 -0.00106 -0.00149 D99 -0.00316 0.00006 0.00146 -0.00068 0.00078 -0.00238 D100 3.14099 -0.00007 -0.00101 -0.00060 -0.00160 3.13938 D101 -3.13099 -0.00001 0.00116 -0.00190 -0.00074 -3.13173 D102 0.02200 0.00002 0.00280 -0.00286 -0.00006 0.02193 D103 0.00828 0.00002 0.00091 -0.00056 0.00035 0.00863 D104 -3.12192 0.00005 0.00255 -0.00153 0.00102 -3.12090 D105 3.13334 0.00001 -0.00158 0.00220 0.00062 3.13396 D106 -0.00478 -0.00002 -0.00301 0.00313 0.00012 -0.00466 D107 -0.00597 -0.00002 -0.00134 0.00089 -0.00045 -0.00642 D108 3.13909 -0.00005 -0.00277 0.00183 -0.00095 3.13815 D109 -0.00495 -0.00000 0.00023 -0.00037 -0.00014 -0.00509 D110 -3.14072 0.00002 0.00055 -0.00014 0.00041 -3.14031 D111 3.12543 -0.00004 -0.00141 0.00060 -0.00081 3.12462 D112 -0.01033 -0.00001 -0.00108 0.00083 -0.00025 -0.01059 D113 0.00039 0.00002 0.00063 -0.00030 0.00034 0.00073 D114 -3.13838 -0.00001 -0.00003 -0.00037 -0.00040 -3.13877 D115 3.13848 0.00004 0.00207 -0.00122 0.00084 3.13932 D116 -0.00029 0.00001 0.00140 -0.00129 0.00011 -0.00018 D117 -0.00076 -0.00000 -0.00095 0.00097 0.00003 -0.00073 D118 -3.14061 0.00003 -0.00026 0.00110 0.00084 -3.13976 D119 3.13501 -0.00002 -0.00125 0.00073 -0.00052 3.13448 D120 -0.00484 0.00001 -0.00056 0.00086 0.00029 -0.00455 D121 0.00303 -0.00000 0.00052 -0.00064 -0.00012 0.00290 D122 -3.14031 -0.00003 -0.00017 -0.00077 -0.00094 -3.14125 D123 -3.14139 0.00003 0.00119 -0.00058 0.00061 -3.14078 D124 -0.00154 -0.00000 0.00050 -0.00071 -0.00021 -0.00175 Item Value Threshold Converged? Maximum Force 0.001958 0.000002 NO RMS Force 0.000432 0.000001 NO Maximum Displacement 0.129938 0.000006 NO RMS Displacement 0.032685 0.000004 NO Predicted change in Energy=-1.096078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760356 -1.696840 2.589185 2 9 0 -3.543443 -1.004931 1.767224 3 9 0 -7.001802 -0.947629 -1.379715 4 8 0 -0.821802 0.234806 -1.278364 5 7 0 -2.119207 2.016452 0.697968 6 7 0 1.557576 -1.049100 0.243926 7 7 0 -1.857207 2.726671 -0.424089 8 7 0 -3.668843 3.559803 0.629048 9 7 0 8.644942 0.979087 -1.658130 10 6 0 -1.515329 -0.222656 -0.142916 11 6 0 -0.876914 -1.580495 0.278624 12 6 0 -1.360361 0.817469 0.994558 13 6 0 -3.002520 -0.431739 -0.468065 14 6 0 -0.812675 -2.560842 -0.897313 15 6 0 0.489818 -1.404726 0.889992 16 6 0 -3.942382 -0.807213 0.490563 17 6 0 -3.482357 -0.239507 -1.764071 18 6 0 2.659418 -0.980787 1.071658 19 6 0 -5.287229 -0.987180 0.218246 20 6 0 -4.823417 -0.408971 -2.090619 21 6 0 -3.205830 2.517656 1.301807 22 6 0 2.414662 -1.295575 2.379704 23 6 0 -5.703347 -0.780446 -1.087480 24 6 0 3.956785 -0.572310 0.498828 25 6 0 -2.812556 3.640093 -0.419078 26 6 0 5.150622 -0.713168 1.218118 27 6 0 4.000830 -0.029777 -0.791813 28 6 0 6.358820 -0.313898 0.670040 29 6 0 5.203298 0.370910 -1.352021 30 6 0 6.387620 0.230861 -0.619541 31 6 0 7.636320 0.643951 -1.192961 32 1 0 -1.528028 -1.999711 1.049945 33 1 0 -0.306409 1.085840 1.088242 34 1 0 -1.717378 0.428446 1.946790 35 1 0 -0.155871 -2.175944 -1.678398 36 1 0 -1.807958 -2.718532 -1.319115 37 1 0 -0.426030 -3.524284 -0.557267 38 1 0 -1.015871 1.182597 -1.376238 39 1 0 -2.774599 0.044789 -2.532772 40 1 0 -5.979946 -1.275805 0.998397 41 1 0 -5.182576 -0.257678 -3.101272 42 1 0 -3.608500 2.103863 2.214819 43 1 0 3.097369 -1.303262 3.216471 44 1 0 -2.887051 4.387237 -1.195948 45 1 0 5.145934 -1.147838 2.211177 46 1 0 3.078756 0.076677 -1.350300 47 1 0 7.277766 -0.427787 1.233468 48 1 0 5.228143 0.792240 -2.350537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435882 0.000000 3 F 8.750119 4.676190 0.000000 4 O 4.603522 4.268476 6.292919 0.000000 5 N 5.065286 3.507208 6.078016 2.960306 0.000000 6 N 2.560344 5.323794 8.712604 3.102776 4.808586 7 N 5.958095 4.644362 6.393791 2.830413 1.353539 8 N 7.147883 4.706163 5.954888 4.774879 2.188162 9 N 9.347030 12.815074 15.767383 9.503548 11.067712 10 C 3.849199 2.893759 5.670684 1.406944 2.466852 11 C 2.834234 3.107665 6.376900 2.392189 3.828468 12 C 3.655410 2.946864 6.370134 2.407429 1.449611 13 C 5.010638 2.370161 4.134188 2.420000 2.851931 14 C 3.921300 4.120401 6.414083 2.821512 5.020315 15 C 1.745216 4.146875 7.841229 3.018307 4.306779 16 C 5.226030 1.352075 3.588552 3.735362 3.367501 17 C 6.251021 3.613813 3.610493 2.745804 3.606822 18 C 2.534177 6.241785 9.967422 4.372546 5.653171 19 C 6.534390 2.332474 2.344100 4.865505 4.391845 20 C 7.398493 4.108096 2.353912 4.133658 4.579481 21 C 5.928739 3.569204 5.797256 4.189544 1.340364 22 C 1.715117 5.996551 10.145151 5.118420 5.861205 23 C 7.492469 3.586768 1.341394 4.989655 4.884313 24 C 3.981371 7.619017 11.124766 5.161854 6.607498 25 C 7.092122 5.185592 6.286478 4.037010 2.089195 26 C 4.703389 8.716273 12.429204 6.542241 7.782788 27 C 4.971008 8.025937 11.056491 4.854329 6.622791 28 C 6.077700 9.986799 13.531790 7.460474 8.792511 29 C 6.288754 9.387657 12.276147 6.027087 7.780061 30 C 6.758554 10.288335 13.462664 7.239463 8.791488 31 C 8.189189 11.681979 14.725578 8.468443 10.031435 32 H 2.774471 2.359232 6.080488 3.303459 4.074671 33 H 3.336783 3.912893 7.419845 2.567238 2.074750 34 H 3.326962 2.328375 6.394088 3.352785 2.059802 35 H 4.391045 4.971843 6.961662 2.532826 5.203652 36 H 4.786951 3.933678 5.487785 3.113899 5.156120 37 H 3.827169 4.633429 7.110299 3.848036 5.928088 38 H 5.212554 4.588600 6.353680 0.972394 2.492990 39 H 6.462478 4.492549 4.492625 2.328747 3.841182 40 H 6.938267 2.569243 2.609082 5.837126 5.082766 41 H 8.352899 5.191088 2.597956 4.752040 5.384247 42 H 5.802792 3.141525 5.809198 4.843695 2.127550 43 H 2.451535 6.803654 11.101561 6.158660 6.676528 44 H 8.040324 6.187626 6.739863 4.638398 3.130037 45 H 4.435942 8.701884 12.668941 7.049998 8.067515 46 H 4.903048 7.398808 10.132508 3.904425 5.914132 47 H 6.776806 10.849727 14.526013 8.505959 9.724411 48 H 7.110379 9.855278 12.391175 6.169451 8.048331 6 7 8 9 10 6 N 0.000000 7 N 5.134533 0.000000 8 N 6.978951 2.255046 0.000000 9 N 7.613286 10.717837 12.787517 0.000000 10 C 3.205526 2.982359 4.420469 10.342686 0.000000 11 C 2.492053 4.472857 5.860062 10.048295 1.558524 12 C 3.544275 2.429910 3.603204 10.352245 1.549104 13 C 4.656451 3.359944 4.192857 11.792797 1.536612 14 C 3.034120 5.410432 6.924577 10.127017 2.555377 15 C 1.297682 4.929886 6.481443 8.870262 2.546527 16 C 5.510796 4.203912 4.377766 12.893738 2.575576 17 C 5.485291 3.637977 4.494057 12.188831 2.549044 18 C 1.379805 6.031782 7.801266 6.864354 4.413441 19 C 6.845134 5.096110 4.843861 14.194802 3.865511 20 C 6.824730 4.626875 4.947807 13.546603 3.843398 21 C 6.044079 2.200270 1.324031 12.311345 3.529069 22 C 2.314496 6.502967 7.978003 7.764959 4.791617 23 C 7.386867 5.247165 5.091506 14.467031 4.329298 24 C 2.459372 6.748152 8.674187 5.388703 5.520699 25 C 6.444079 1.321763 1.355818 11.827530 4.084102 26 C 3.737897 7.977405 9.817751 4.831853 6.821137 27 C 2.842757 6.484583 8.586490 4.830744 5.557542 28 C 4.875863 8.828662 10.749942 3.509778 7.916529 29 C 4.225490 7.500759 9.633720 3.508347 6.852313 30 C 5.070818 8.616521 10.666455 2.594998 7.930286 31 C 6.471646 9.749664 11.816456 1.160180 9.252366 32 H 3.327804 4.961836 5.972306 10.940577 2.140328 33 H 2.957242 2.717433 4.199680 9.363795 2.165502 34 H 3.975953 3.304914 3.917915 10.985278 2.198096 35 H 2.810874 5.338864 7.110842 9.349276 2.832166 36 H 4.069019 5.518489 6.831963 11.092810 2.774612 37 H 3.271565 6.414082 7.880830 10.186991 3.501287 38 H 3.772006 1.999650 4.087853 9.667067 1.935271 39 H 5.260645 3.532795 4.811663 11.491033 2.714535 40 H 7.578579 5.919481 5.372217 15.034262 4.727000 41 H 7.566131 5.208812 5.547957 13.957525 4.711878 42 H 6.365056 3.227809 2.153618 12.900066 3.918287 43 H 3.357317 7.351316 8.725009 7.729580 5.807768 44 H 7.168104 2.100911 2.150920 12.033951 4.923577 45 H 4.093426 8.426175 10.117574 5.633685 7.125316 46 H 2.474454 5.678386 7.847298 5.647259 4.759516 47 H 5.838305 9.805398 11.665953 3.494253 8.902529 48 H 4.857452 7.593116 9.782315 3.491254 7.167846 11 12 13 14 15 11 C 0.000000 12 C 2.548826 0.000000 13 C 2.528910 2.529125 0.000000 14 C 1.532330 3.910514 3.084275 0.000000 15 C 1.507522 2.893484 3.871362 2.495506 0.000000 16 C 3.168592 3.091995 1.394019 3.846619 4.490096 17 C 3.572000 3.637320 1.395288 3.642398 4.917312 18 C 3.673445 4.404349 5.893194 4.292884 2.218083 19 C 4.450455 4.390867 2.449375 4.872629 5.830940 20 C 4.749807 4.797419 2.439030 4.705378 6.173009 21 C 4.823442 2.528002 3.445680 6.029466 5.404858 22 C 3.915379 4.542509 6.180765 4.770267 2.436428 23 C 5.079445 5.074420 2.792801 5.208132 6.531111 24 C 4.942629 5.518086 7.027558 5.352684 3.586891 25 C 5.611420 3.474830 4.076555 6.532980 6.170052 26 C 6.161663 6.692214 8.330434 6.591650 4.723241 27 C 5.229049 5.714133 7.022343 5.439417 4.128700 28 C 7.356176 7.808396 9.431005 7.676959 5.973564 29 C 6.590597 6.984803 8.292229 6.707747 5.513293 30 C 7.540634 7.936033 9.414707 7.727549 6.303800 31 C 8.921260 9.260433 10.717626 9.041219 7.720639 32 H 1.092990 2.822709 2.633822 2.149048 2.109809 33 H 2.844345 1.091611 3.463257 4.182945 2.622251 34 H 2.743173 1.088827 2.867583 4.224127 3.057622 35 H 2.168963 4.189990 3.551136 1.090703 2.758318 36 H 2.171345 4.249321 2.716742 1.092415 3.447609 37 H 2.163407 4.704462 4.026177 1.092404 2.725043 38 H 3.223748 2.423358 2.716179 3.779417 3.754616 39 H 3.761210 3.878036 2.131207 3.648723 4.947001 40 H 5.162542 5.071723 3.424620 5.652055 6.471956 41 H 5.631364 5.704480 3.422969 5.409069 7.030075 42 H 4.978444 2.863210 3.740903 6.265898 5.555320 43 H 4.950023 5.413479 7.179415 5.813189 3.496015 44 H 6.467522 4.457841 4.875005 7.257274 7.021484 45 H 6.340083 6.904670 8.607464 6.867628 4.846745 46 H 4.587695 5.074731 6.165934 4.722811 3.730424 47 H 8.290915 8.730692 10.420149 8.633968 6.866486 48 H 7.057910 7.389092 8.531450 7.060206 6.146496 16 17 18 19 20 16 C 0.000000 17 C 2.370081 0.000000 18 C 6.629597 6.805311 0.000000 19 C 1.383893 2.783192 7.992344 0.000000 20 C 2.756324 1.390609 8.143696 2.424934 0.000000 21 C 3.500769 4.132556 6.833242 4.217844 4.763432 22 C 6.649764 7.284297 1.367472 8.005382 8.553341 23 C 2.364726 2.383943 8.639319 1.385933 1.385120 24 C 7.902663 7.782821 1.475855 9.257572 9.155537 25 C 4.677872 4.160401 7.315553 5.286005 4.820013 26 C 9.122549 9.145825 2.509814 10.489212 10.512931 27 C 8.083533 7.548997 2.485223 9.391746 8.927375 28 C 10.314569 10.138007 3.780425 11.674240 11.518363 29 C 9.403539 8.716823 3.764656 10.693985 10.084084 30 C 10.441210 9.947243 4.269395 11.768076 11.325228 31 C 11.790101 11.168333 5.704194 13.102299 12.536327 32 H 2.750285 3.851805 4.309684 3.981022 4.822156 33 H 4.142604 4.469774 3.614879 5.464694 5.722148 34 H 2.932251 4.163148 4.680612 4.211378 5.162307 35 H 4.573344 3.850018 4.113036 5.598326 5.007804 36 H 3.388781 3.024427 5.356585 4.179281 3.875859 37 H 4.565650 4.646211 4.317726 5.538012 5.602978 38 H 4.001094 2.873386 4.917334 5.049239 4.188178 39 H 3.351146 1.082889 6.600929 3.866054 2.144540 40 H 2.151544 3.865629 8.644710 1.082495 3.410422 41 H 3.839446 2.163141 8.912525 3.400342 1.083191 42 H 3.399838 4.619400 7.078748 4.044624 5.130999 43 H 7.565364 8.320467 2.212693 8.910149 9.576211 44 H 5.562406 4.699353 8.044939 6.053525 5.249148 45 H 9.256026 9.543325 2.740286 10.623016 10.882983 46 H 7.312074 6.581747 2.675810 8.577986 7.951620 47 H 11.251115 11.171434 4.654152 12.618348 12.549444 48 H 9.732863 8.790976 4.631781 10.969870 10.126417 21 22 23 24 25 21 C 0.000000 22 C 6.876956 0.000000 23 C 4.777422 8.842442 0.000000 24 C 7.841920 2.537508 9.791723 0.000000 25 C 2.091883 7.714778 5.323964 8.025638 0.000000 26 C 8.959660 3.028854 11.096347 1.400879 9.221902 27 C 7.925188 3.765195 9.737657 1.400728 7.747845 28 C 9.994966 4.409424 12.198459 2.421954 10.046609 29 C 9.075503 4.947669 10.970437 2.422623 8.707000 30 C 10.047650 5.206714 12.142206 2.793706 9.813576 31 C 11.282148 6.617508 13.415914 4.228525 10.897466 32 H 4.825460 4.220056 4.846491 5.694241 5.967866 33 H 3.240732 3.839693 6.110951 4.612125 3.882911 34 H 2.645050 4.498157 5.153267 5.940894 4.136595 35 H 6.341432 4.883737 5.750746 4.921981 6.516913 36 H 6.020045 5.791078 4.357050 6.414316 6.500107 37 H 6.905685 4.654296 5.971587 5.388743 7.552675 38 H 3.708130 5.658356 5.090122 5.596685 3.191163 39 H 4.583124 7.270311 3.368597 7.408302 4.170774 40 H 4.709366 8.507517 2.161659 9.974121 6.017279 41 H 5.567504 9.425304 2.144726 9.827901 5.291859 42 H 1.080258 6.918226 4.859300 8.206099 3.151339 43 H 7.615488 1.079966 9.810704 2.942527 8.519459 44 H 3.136197 8.554987 5.886275 8.620178 1.080417 45 H 9.165956 2.740451 11.345615 2.162740 9.652983 46 H 7.244865 4.029519 8.827744 2.147416 6.947854 47 H 10.889724 5.071163 13.191681 3.404335 11.004234 48 H 9.351394 5.886410 11.116030 3.405471 8.746064 26 27 28 29 30 26 C 0.000000 27 C 2.414304 0.000000 28 C 1.385478 2.788881 0.000000 29 C 2.789913 1.385753 2.427535 0.000000 30 C 2.407975 2.407151 1.400218 1.399557 0.000000 31 C 3.719378 3.719088 2.453621 2.453457 1.434820 32 H 6.803516 6.151502 8.073949 7.529942 8.391669 33 H 5.747389 4.830271 6.823447 6.068186 6.961144 34 H 7.000261 6.356714 8.210124 7.666891 8.503886 35 H 6.219999 4.761327 7.171024 5.942532 7.052033 36 H 7.673386 6.422575 8.742726 7.661817 8.738181 37 H 6.492565 5.644792 7.605724 6.891553 7.780155 38 H 6.953433 5.194102 7.798257 6.271960 7.502670 39 H 8.800727 6.995923 9.685350 8.071392 9.361695 40 H 11.146944 10.216326 12.380558 11.545609 12.563616 41 H 11.208905 9.472089 12.142066 10.550894 11.843440 42 H 9.254798 8.455422 10.372048 9.662984 10.557658 43 H 2.925315 4.301668 4.254434 5.301783 5.281502 44 H 9.820694 8.192451 10.538914 9.033770 10.179746 45 H 1.084033 3.402833 2.131115 3.873793 3.384607 46 H 3.393118 1.083264 3.872098 2.144820 3.392102 47 H 2.146258 3.872788 1.083921 3.409705 2.158662 48 H 3.873959 2.147470 3.409671 1.084052 2.157748 31 32 33 34 35 31 C 0.000000 32 H 9.798207 0.000000 33 H 8.275633 3.318802 0.000000 34 H 9.868949 2.595406 1.777668 0.000000 35 H 8.300946 3.059040 4.279743 4.728968 0.000000 36 H 10.025796 2.491487 4.745868 4.536277 1.775634 37 H 9.098339 2.474238 4.896453 4.854066 1.774244 38 H 8.670879 4.034322 2.566391 3.478990 3.480043 39 H 10.513864 4.309267 4.504164 4.618591 3.538269 40 H 13.924447 4.510684 6.146093 4.687580 6.472660 41 H 12.991485 5.798534 6.567653 6.161273 5.565256 42 H 11.840198 4.746011 3.634467 2.540710 6.737547 43 H 6.620937 5.154918 4.671495 5.271877 5.941792 44 H 11.169313 6.905367 4.772470 5.188156 7.125129 45 H 4.582651 6.827584 5.998195 7.046958 6.655444 46 H 4.595427 5.594195 4.292347 5.830733 3.955347 47 H 2.676704 8.946879 7.735107 9.063916 8.172759 48 H 2.676058 8.062513 6.522474 8.175550 6.184619 36 37 38 39 40 36 H 0.000000 37 H 1.771828 0.000000 38 H 3.981139 4.813871 0.000000 39 H 3.169116 4.707089 2.392760 0.000000 40 H 4.985760 6.190455 6.026995 4.948472 0.000000 41 H 4.540918 6.306141 4.734085 2.492595 4.298798 42 H 6.243888 7.034815 4.523952 5.241640 4.304137 43 H 6.829111 5.620354 6.647647 8.327727 9.344424 44 H 7.188294 8.310037 3.715312 4.544954 6.815511 45 H 7.955290 6.660221 7.501221 9.309256 11.192515 46 H 5.629755 5.087175 4.241427 5.971685 9.455457 47 H 9.711518 8.493733 8.842416 10.745136 13.286885 48 H 7.930704 7.336067 6.331615 8.039638 11.879117 41 42 43 44 45 41 H 0.000000 42 H 6.026227 0.000000 43 H 10.467311 7.588181 0.000000 44 H 5.520410 4.167447 9.362933 0.000000 45 H 11.648717 9.338827 2.287223 10.333170 0.000000 46 H 8.451467 7.844677 4.770741 7.361767 4.296135 47 H 13.193901 11.219764 4.708978 11.506956 2.453385 48 H 10.490424 10.032402 6.318457 8.950612 4.957812 46 47 48 46 H 0.000000 47 H 4.956009 0.000000 48 H 2.476362 4.305173 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2847146 0.0626033 0.0595837 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8023427880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.7602016979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.002130 -0.003975 0.002769 Rot= 1.000000 0.000047 -0.000004 -0.000079 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1628 982. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99607723 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000213789 -0.000024164 -0.000057229 2 9 0.000276866 0.000042485 0.000079580 3 9 0.000201767 0.000019045 0.000084394 4 8 -0.000056487 0.000203866 0.000124485 5 7 0.000034175 -0.000162475 -0.000132227 6 7 0.000098633 -0.000112603 0.000313123 7 7 0.000214910 -0.000055114 0.000169770 8 7 0.000201417 -0.000310934 -0.000061374 9 7 -0.000325252 -0.000138759 0.000219575 10 6 0.000119533 -0.000170468 -0.000029032 11 6 0.000045222 0.000150415 -0.000302349 12 6 -0.000300552 0.000249964 -0.000232595 13 6 0.000060086 -0.000006217 -0.000241875 14 6 0.000020323 0.000105575 -0.000023667 15 6 0.000386610 -0.000186210 -0.000048484 16 6 0.000069594 0.000026901 -0.000010663 17 6 0.000133338 -0.000075746 0.000207823 18 6 -0.000168829 0.000238364 -0.000257990 19 6 0.000008273 0.000028094 -0.000156562 20 6 -0.000063994 -0.000074792 0.000145876 21 6 0.000143698 0.000656704 -0.000183454 22 6 0.000094415 -0.000090359 0.000079461 23 6 -0.000254112 0.000014396 -0.000171461 24 6 0.000108355 0.000024037 -0.000137379 25 6 -0.000355347 -0.000138242 0.000271565 26 6 -0.000153101 0.000136144 -0.000333287 27 6 -0.000149057 -0.000118146 0.000319170 28 6 -0.000329478 0.000071936 -0.000287564 29 6 0.000192106 -0.000150134 0.000453756 30 6 0.000085157 -0.000032534 0.000097936 31 6 0.000557379 0.000244254 -0.000379308 32 1 -0.000100054 -0.000110289 0.000177583 33 1 0.000017461 -0.000100631 -0.000053104 34 1 -0.000213134 -0.000116260 0.000114125 35 1 -0.000046680 0.000059318 0.000171257 36 1 -0.000166200 0.000068182 -0.000028785 37 1 0.000011331 -0.000052347 0.000020422 38 1 -0.000092243 -0.000052679 -0.000020161 39 1 0.000156627 -0.000024335 0.000032534 40 1 0.000016090 0.000009856 -0.000048926 41 1 -0.000020159 0.000001505 0.000078693 42 1 -0.000123855 0.000019774 0.000008105 43 1 -0.000017043 0.000030846 -0.000071937 44 1 -0.000023397 0.000027559 0.000048434 45 1 -0.000057684 -0.000095678 0.000087068 46 1 -0.000205916 -0.000089542 0.000048105 47 1 0.000084275 0.000052628 -0.000110269 48 1 0.000098724 0.000006807 0.000026845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656704 RMS 0.000171521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559939 RMS 0.000142556 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.82D-05 DEPred=-1.10D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.5227D-01 3.4874D-01 Trust test= 8.96D-01 RLast= 1.16D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00231 0.00327 0.00387 0.00688 0.00739 Eigenvalues --- 0.01011 0.01089 0.01246 0.01448 0.01609 Eigenvalues --- 0.01611 0.01691 0.01714 0.01732 0.01791 Eigenvalues --- 0.02000 0.02098 0.02104 0.02154 0.02160 Eigenvalues --- 0.02173 0.02189 0.02190 0.02203 0.02208 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02276 Eigenvalues --- 0.02278 0.02290 0.02329 0.02419 0.02486 Eigenvalues --- 0.02537 0.02565 0.02585 0.03788 0.04598 Eigenvalues --- 0.04826 0.05172 0.05399 0.05602 0.05677 Eigenvalues --- 0.05862 0.06715 0.07042 0.09228 0.12630 Eigenvalues --- 0.14700 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16014 0.16084 0.16962 Eigenvalues --- 0.17264 0.18571 0.20033 0.21829 0.22002 Eigenvalues --- 0.22337 0.22539 0.23252 0.23623 0.23895 Eigenvalues --- 0.23970 0.24166 0.24645 0.24827 0.24892 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25193 Eigenvalues --- 0.25716 0.26323 0.27872 0.28430 0.29220 Eigenvalues --- 0.29624 0.30397 0.32078 0.32852 0.34451 Eigenvalues --- 0.34512 0.34532 0.34599 0.34829 0.35099 Eigenvalues --- 0.35187 0.35405 0.35477 0.35492 0.35538 Eigenvalues --- 0.35624 0.35631 0.35716 0.35933 0.36011 Eigenvalues --- 0.36037 0.38319 0.40149 0.41943 0.42539 Eigenvalues --- 0.43074 0.43244 0.44624 0.45800 0.46011 Eigenvalues --- 0.46720 0.46824 0.47321 0.47516 0.47691 Eigenvalues --- 0.47818 0.48076 0.48234 0.49527 0.51700 Eigenvalues --- 0.52928 0.53029 0.54861 0.56456 0.59117 Eigenvalues --- 0.61282 0.65056 1.28216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.35029797D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.14111 0.26368 0.31504 0.28017 Iteration 1 RMS(Cart)= 0.01686477 RMS(Int)= 0.00006889 Iteration 2 RMS(Cart)= 0.00014832 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29798 -0.00008 0.00273 -0.00277 -0.00004 3.29794 R2 3.24110 0.00019 0.00221 -0.00176 0.00045 3.24155 R3 2.55505 0.00015 0.00227 -0.00198 0.00029 2.55535 R4 2.53487 -0.00022 -0.00308 0.00272 -0.00037 2.53450 R5 2.65874 -0.00011 -0.00236 0.00189 -0.00047 2.65827 R6 1.83756 -0.00003 -0.00022 0.00018 -0.00004 1.83752 R7 2.55782 -0.00018 0.00009 -0.00052 -0.00042 2.55739 R8 2.73937 -0.00003 -0.00183 0.00173 -0.00011 2.73926 R9 2.53292 0.00011 0.00169 -0.00133 0.00036 2.53328 R10 2.45226 -0.00030 -0.00238 0.00196 -0.00042 2.45184 R11 2.60745 -0.00042 -0.00072 0.00003 -0.00069 2.60677 R12 2.49777 0.00011 0.00022 -0.00002 0.00021 2.49798 R13 2.50206 -0.00043 -0.00248 0.00171 -0.00077 2.50128 R14 2.56212 -0.00036 -0.00079 0.00025 -0.00054 2.56158 R15 2.19242 -0.00041 -0.00055 0.00033 -0.00023 2.19220 R16 2.94518 -0.00005 0.00258 -0.00315 -0.00057 2.94461 R17 2.92738 -0.00005 0.00028 -0.00049 -0.00021 2.92717 R18 2.90378 -0.00056 -0.00075 -0.00018 -0.00093 2.90284 R19 2.89568 -0.00024 -0.00010 -0.00037 -0.00047 2.89521 R20 2.84880 0.00004 -0.00018 0.00004 -0.00014 2.84866 R21 2.06545 0.00023 0.00099 -0.00049 0.00050 2.06595 R22 2.06285 -0.00001 0.00014 -0.00011 0.00003 2.06288 R23 2.05759 0.00021 0.00024 0.00008 0.00032 2.05790 R24 2.63431 -0.00033 -0.00114 0.00080 -0.00033 2.63398 R25 2.63671 -0.00040 -0.00017 -0.00039 -0.00056 2.63615 R26 2.06113 -0.00013 -0.00046 0.00029 -0.00017 2.06096 R27 2.06436 0.00015 0.00022 -0.00001 0.00022 2.06458 R28 2.06435 0.00006 0.00008 0.00003 0.00012 2.06446 R29 2.61518 0.00003 -0.00049 0.00054 0.00005 2.61523 R30 2.62787 0.00009 -0.00054 0.00061 0.00008 2.62795 R31 2.04636 0.00007 0.00020 -0.00006 0.00013 2.04649 R32 2.58415 0.00008 -0.00034 0.00047 0.00014 2.58428 R33 2.78896 -0.00011 0.00006 -0.00032 -0.00026 2.78870 R34 2.61903 -0.00003 0.00059 -0.00066 -0.00007 2.61897 R35 2.04562 -0.00005 -0.00004 -0.00006 -0.00010 2.04552 R36 2.61750 -0.00008 0.00040 -0.00053 -0.00013 2.61737 R37 2.04694 -0.00007 0.00005 -0.00018 -0.00013 2.04681 R38 2.04139 0.00004 0.00031 -0.00027 0.00004 2.04144 R39 2.04084 -0.00007 -0.00008 -0.00006 -0.00014 2.04070 R40 2.64728 -0.00028 -0.00107 0.00064 -0.00044 2.64684 R41 2.64699 -0.00050 -0.00016 -0.00064 -0.00080 2.64619 R42 2.04169 -0.00001 0.00002 -0.00011 -0.00009 2.04160 R43 2.61817 0.00010 -0.00023 0.00039 0.00016 2.61833 R44 2.04853 0.00012 0.00061 -0.00039 0.00022 2.04875 R45 2.61869 0.00022 -0.00018 0.00051 0.00033 2.61902 R46 2.04707 0.00014 0.00021 0.00008 0.00029 2.04737 R47 2.64603 -0.00034 -0.00042 -0.00012 -0.00055 2.64548 R48 2.04831 0.00001 0.00024 -0.00022 0.00002 2.04833 R49 2.64478 -0.00022 -0.00049 0.00015 -0.00034 2.64444 R50 2.04856 -0.00002 0.00028 -0.00032 -0.00005 2.04851 R51 2.71142 0.00030 0.00067 -0.00015 0.00052 2.71194 A1 1.56224 -0.00013 -0.00105 0.00067 -0.00038 1.56186 A2 1.87525 -0.00007 0.00199 -0.00244 -0.00045 1.87480 A3 2.09702 -0.00013 -0.00054 0.00016 -0.00038 2.09665 A4 1.91153 -0.00011 -0.00098 0.00080 -0.00018 1.91134 A5 2.26724 0.00024 0.00162 -0.00102 0.00060 2.26783 A6 1.95192 0.00016 0.00193 -0.00177 0.00016 1.95208 A7 1.79216 -0.00010 0.00087 -0.00158 -0.00071 1.79145 A8 1.79113 -0.00000 0.00187 -0.00277 -0.00090 1.79023 A9 1.87511 0.00004 0.00231 -0.00226 0.00005 1.87517 A10 1.90177 -0.00011 0.00068 -0.00094 -0.00026 1.90151 A11 1.92896 0.00010 -0.00053 0.00056 0.00003 1.92898 A12 1.92346 0.00037 0.00107 0.00010 0.00117 1.92463 A13 1.91255 -0.00030 -0.00387 0.00283 -0.00104 1.91151 A14 1.92150 -0.00009 0.00041 -0.00035 0.00006 1.92155 A15 1.94658 -0.00036 -0.00210 0.00079 -0.00130 1.94528 A16 1.96003 0.00027 0.00025 -0.00008 0.00019 1.96022 A17 1.85565 0.00006 -0.00029 0.00075 0.00045 1.85610 A18 1.92603 0.00003 -0.00042 0.00015 -0.00026 1.92577 A19 1.89774 0.00006 0.00180 -0.00144 0.00036 1.89810 A20 1.87403 -0.00005 0.00094 -0.00026 0.00068 1.87472 A21 1.93130 0.00015 0.00114 -0.00080 0.00034 1.93165 A22 1.89615 -0.00004 0.00013 -0.00026 -0.00013 1.89601 A23 1.87843 0.00001 0.00094 -0.00043 0.00051 1.87894 A24 1.90146 -0.00013 -0.00261 0.00154 -0.00107 1.90040 A25 1.94923 -0.00007 -0.00062 0.00054 -0.00007 1.94916 A26 1.90642 0.00009 0.00108 -0.00064 0.00044 1.90686 A27 2.14559 -0.00043 0.00070 -0.00114 -0.00043 2.14516 A28 2.10672 0.00019 -0.00082 0.00089 0.00007 2.10680 A29 2.03084 0.00023 0.00012 0.00024 0.00037 2.03121 A30 1.92735 -0.00018 -0.00367 0.00268 -0.00099 1.92635 A31 1.92887 -0.00010 0.00008 -0.00037 -0.00029 1.92858 A32 1.91793 0.00005 0.00079 -0.00042 0.00037 1.91829 A33 1.89977 0.00011 0.00120 -0.00094 0.00027 1.90003 A34 1.89759 0.00007 0.00083 -0.00057 0.00026 1.89785 A35 1.89162 0.00005 0.00086 -0.00044 0.00042 1.89205 A36 1.98564 0.00006 -0.00053 0.00079 0.00027 1.98591 A37 2.11282 0.00015 0.00176 -0.00147 0.00030 2.11313 A38 2.18465 -0.00022 -0.00122 0.00066 -0.00055 2.18410 A39 2.08263 -0.00028 -0.00058 0.00020 -0.00037 2.08225 A40 2.04150 0.00036 0.00038 0.00020 0.00059 2.04209 A41 2.15904 -0.00009 0.00020 -0.00041 -0.00021 2.15882 A42 2.13290 -0.00012 -0.00042 0.00017 -0.00025 2.13265 A43 2.06094 -0.00008 -0.00317 0.00262 -0.00055 2.06040 A44 2.08932 0.00020 0.00359 -0.00279 0.00080 2.09011 A45 2.00369 -0.00003 -0.00071 0.00063 -0.00007 2.00361 A46 2.07469 -0.00029 -0.00135 0.00041 -0.00094 2.07375 A47 2.20473 0.00032 0.00207 -0.00106 0.00101 2.20574 A48 2.04627 0.00001 0.00064 -0.00051 0.00013 2.04640 A49 2.11149 0.00002 0.00057 -0.00049 0.00008 2.11157 A50 2.12542 -0.00002 -0.00121 0.00100 -0.00021 2.12522 A51 2.06605 0.00004 0.00108 -0.00087 0.00022 2.06627 A52 2.11980 0.00002 0.00098 -0.00085 0.00013 2.11993 A53 2.09734 -0.00006 -0.00207 0.00172 -0.00034 2.09699 A54 1.92721 0.00012 -0.00035 0.00108 0.00073 1.92794 A55 2.14089 0.00005 -0.00022 0.00036 0.00014 2.14103 A56 2.21504 -0.00017 0.00060 -0.00146 -0.00085 2.21419 A57 1.92125 -0.00006 0.00036 -0.00033 0.00003 1.92128 A58 2.10999 0.00007 0.00149 -0.00134 0.00014 2.11013 A59 2.25187 -0.00001 -0.00186 0.00168 -0.00018 2.25169 A60 2.06837 -0.00001 0.00062 -0.00063 -0.00001 2.06836 A61 2.08356 0.00009 0.00101 -0.00075 0.00026 2.08382 A62 2.13126 -0.00008 -0.00163 0.00138 -0.00025 2.13101 A63 2.12002 0.00031 0.00105 -0.00003 0.00102 2.12104 A64 2.08572 -0.00026 -0.00139 0.00054 -0.00085 2.08487 A65 2.07745 -0.00005 0.00034 -0.00051 -0.00017 2.07728 A66 2.00258 0.00010 -0.00137 0.00245 0.00109 2.00367 A67 2.12352 0.00000 0.00097 -0.00129 -0.00032 2.12320 A68 2.15708 -0.00010 0.00039 -0.00117 -0.00077 2.15631 A69 2.10722 0.00005 -0.00005 0.00019 0.00013 2.10736 A70 2.10249 -0.00009 -0.00097 0.00062 -0.00035 2.10215 A71 2.07341 0.00004 0.00102 -0.00081 0.00021 2.07361 A72 2.10804 -0.00007 -0.00121 0.00096 -0.00026 2.10778 A73 2.07869 -0.00015 -0.00211 0.00135 -0.00076 2.07793 A74 2.09645 0.00022 0.00332 -0.00231 0.00102 2.09747 A75 2.08792 0.00015 0.00084 -0.00038 0.00045 2.08838 A76 2.09834 0.00007 0.00138 -0.00089 0.00048 2.09882 A77 2.09691 -0.00023 -0.00221 0.00128 -0.00094 2.09597 A78 2.08722 0.00024 0.00179 -0.00098 0.00081 2.08803 A79 2.09975 -0.00002 0.00048 -0.00040 0.00008 2.09983 A80 2.09621 -0.00022 -0.00227 0.00138 -0.00089 2.09532 A81 2.09849 -0.00033 -0.00170 0.00073 -0.00097 2.09751 A82 2.09206 0.00016 0.00032 0.00010 0.00041 2.09248 A83 2.09263 0.00017 0.00138 -0.00083 0.00056 2.09319 A84 3.14338 -0.00015 -0.00185 -0.00201 -0.00385 3.13953 A85 3.14098 0.00001 -0.00003 0.00016 0.00013 3.14111 D1 0.00709 0.00000 -0.00029 0.00010 -0.00019 0.00691 D2 3.13704 0.00004 0.00303 -0.00106 0.00196 3.13900 D3 -0.00606 0.00002 0.00142 -0.00116 0.00026 -0.00581 D4 3.12377 -0.00002 0.00052 -0.00102 -0.00050 3.12327 D5 -2.83723 -0.00028 0.00490 -0.00646 -0.00156 -2.83879 D6 -0.75352 0.00011 0.00788 -0.00815 -0.00027 -0.75379 D7 1.36004 -0.00000 0.00849 -0.00884 -0.00035 1.35968 D8 3.03581 -0.00006 -0.00157 0.00027 -0.00130 3.03451 D9 0.01212 -0.00012 -0.00246 0.00082 -0.00163 0.01049 D10 -1.03338 0.00004 -0.00576 0.00778 0.00202 -1.03136 D11 1.05336 -0.00005 -0.00819 0.00902 0.00083 1.05419 D12 3.11560 0.00003 -0.00632 0.00788 0.00156 3.11716 D13 1.96317 0.00008 -0.00492 0.00727 0.00235 1.96552 D14 -2.23327 -0.00002 -0.00735 0.00851 0.00116 -2.23211 D15 -0.17103 0.00007 -0.00548 0.00737 0.00189 -0.16914 D16 -0.01851 0.00012 0.00261 -0.00087 0.00174 -0.01677 D17 3.13279 -0.00000 -0.00189 0.00138 -0.00051 3.13227 D18 -3.02711 0.00009 0.00184 -0.00038 0.00146 -3.02565 D19 0.12418 -0.00003 -0.00267 0.00187 -0.00079 0.12339 D20 -0.00596 -0.00003 -0.00094 0.00100 0.00006 -0.00590 D21 -3.13534 -0.00006 -0.00442 0.00223 -0.00220 -3.13754 D22 0.00112 0.00004 0.00211 -0.00197 0.00015 0.00127 D23 -3.12764 0.00002 0.00079 -0.00064 0.00015 -3.12749 D24 -0.00216 0.00007 0.00156 -0.00053 0.00103 -0.00112 D25 3.13519 0.00001 -0.00010 0.00007 -0.00003 3.13516 D26 0.01589 -0.00007 -0.00151 0.00048 -0.00103 0.01486 D27 -3.13592 0.00006 0.00323 -0.00188 0.00135 -3.13457 D28 -0.00846 -0.00000 -0.00009 0.00006 -0.00003 -0.00849 D29 3.13748 0.00005 0.00161 -0.00056 0.00105 3.13853 D30 -0.91391 -0.00006 -0.00896 -0.00047 -0.00943 -0.92334 D31 1.25847 -0.00009 -0.01090 0.00027 -0.01063 1.24784 D32 -2.97997 0.00004 -0.00980 0.00038 -0.00942 -2.98939 D33 -2.98370 -0.00015 -0.01175 0.00194 -0.00981 -2.99350 D34 -0.81132 -0.00018 -0.01369 0.00268 -0.01101 -0.82232 D35 1.23343 -0.00006 -0.01260 0.00279 -0.00980 1.22363 D36 1.18246 -0.00008 -0.01044 0.00048 -0.00995 1.17250 D37 -2.92835 -0.00011 -0.01238 0.00122 -0.01115 -2.93950 D38 -0.88360 0.00001 -0.01128 0.00133 -0.00995 -0.89355 D39 1.23616 -0.00018 -0.00856 -0.00674 -0.01530 1.22086 D40 -0.84738 -0.00013 -0.00778 -0.00689 -0.01468 -0.86206 D41 -2.95479 -0.00011 -0.00701 -0.00746 -0.01447 -2.96926 D42 -2.99364 0.00002 -0.00472 -0.00999 -0.01471 -3.00835 D43 1.20601 0.00006 -0.00394 -0.01014 -0.01408 1.19192 D44 -0.90140 0.00008 -0.00317 -0.01071 -0.01388 -0.91528 D45 -0.88195 -0.00018 -0.00859 -0.00661 -0.01521 -0.89715 D46 -2.96549 -0.00014 -0.00781 -0.00677 -0.01458 -2.98007 D47 1.21029 -0.00011 -0.00704 -0.00733 -0.01438 1.19591 D48 -3.07510 0.00007 0.00128 0.00581 0.00709 -3.06801 D49 0.05789 0.00009 0.00478 0.00388 0.00866 0.06655 D50 1.14491 0.00015 0.00114 0.00650 0.00765 1.15255 D51 -2.00528 0.00017 0.00464 0.00457 0.00921 -1.99607 D52 -0.97331 -0.00006 0.00205 0.00477 0.00682 -0.96648 D53 2.15969 -0.00004 0.00555 0.00284 0.00839 2.16808 D54 1.11645 0.00007 0.00447 -0.00379 0.00068 1.11713 D55 -0.98660 0.00011 0.00531 -0.00413 0.00118 -0.98542 D56 -3.07345 0.00007 0.00369 -0.00308 0.00061 -3.07284 D57 -1.07488 -0.00004 0.00598 -0.00438 0.00159 -1.07329 D58 3.10525 0.00000 0.00681 -0.00472 0.00209 3.10734 D59 1.01840 -0.00004 0.00519 -0.00367 0.00152 1.01992 D60 -3.12605 -0.00003 0.00400 -0.00330 0.00070 -3.12536 D61 1.05408 0.00001 0.00484 -0.00364 0.00120 1.05528 D62 -1.03277 -0.00002 0.00321 -0.00259 0.00062 -1.03215 D63 1.92769 0.00015 0.00090 -0.00046 0.00044 1.92813 D64 -1.22694 0.00019 0.00461 -0.00176 0.00285 -1.22410 D65 -2.17179 -0.00010 -0.00196 0.00063 -0.00133 -2.17312 D66 0.95676 -0.00006 0.00176 -0.00067 0.00108 0.95784 D67 -0.10605 -0.00005 0.00054 -0.00117 -0.00064 -0.10669 D68 3.02250 -0.00001 0.00425 -0.00247 0.00177 3.02427 D69 -0.00422 0.00002 0.00169 -0.00113 0.00056 -0.00367 D70 3.13018 0.00001 0.00266 -0.00207 0.00058 3.13077 D71 -3.13757 -0.00001 -0.00167 0.00072 -0.00095 -3.13851 D72 -0.00316 -0.00002 -0.00070 -0.00022 -0.00092 -0.00408 D73 -3.13195 -0.00000 -0.00305 0.00251 -0.00055 -3.13250 D74 0.01664 0.00001 -0.00343 0.00325 -0.00019 0.01645 D75 0.00159 0.00001 0.00022 0.00070 0.00092 0.00250 D76 -3.13301 0.00003 -0.00016 0.00144 0.00128 -3.13173 D77 3.13694 -0.00001 0.00150 -0.00122 0.00028 3.13722 D78 -0.00277 -0.00001 0.00133 -0.00112 0.00022 -0.00255 D79 0.00238 0.00001 0.00056 -0.00030 0.00026 0.00264 D80 -3.13733 0.00001 0.00039 -0.00020 0.00019 -3.13713 D81 0.00062 -0.00000 0.00037 -0.00063 -0.00027 0.00035 D82 -3.14024 -0.00001 -0.00070 0.00037 -0.00034 -3.14058 D83 3.13510 -0.00002 0.00073 -0.00136 -0.00064 3.13446 D84 -0.00576 -0.00002 -0.00034 -0.00036 -0.00070 -0.00646 D85 0.00420 -0.00004 -0.00228 0.00200 -0.00028 0.00392 D86 -3.12440 0.00000 -0.00132 0.00186 0.00055 -3.12385 D87 3.13185 -0.00002 -0.00088 0.00057 -0.00031 3.13154 D88 0.00325 0.00003 0.00009 0.00043 0.00052 0.00377 D89 -2.93813 0.00004 -0.00203 0.00300 0.00097 -2.93716 D90 0.20470 0.00003 -0.00085 0.00152 0.00067 0.20538 D91 0.21792 0.00001 -0.00349 0.00448 0.00099 0.21891 D92 -2.92243 0.00000 -0.00231 0.00300 0.00069 -2.92174 D93 -3.14137 0.00000 0.00009 -0.00023 -0.00014 -3.14151 D94 0.00006 0.00001 0.00008 0.00038 0.00046 0.00052 D95 -0.00167 -0.00000 0.00026 -0.00034 -0.00008 -0.00175 D96 3.13975 0.00001 0.00025 0.00027 0.00052 3.14027 D97 3.13993 -0.00000 -0.00053 0.00069 0.00016 3.14009 D98 -0.00149 -0.00001 -0.00052 0.00007 -0.00045 -0.00194 D99 -0.00238 0.00000 0.00052 -0.00030 0.00022 -0.00216 D100 3.13938 -0.00001 0.00053 -0.00092 -0.00039 3.13899 D101 -3.13173 0.00000 0.00160 -0.00158 0.00001 -3.13172 D102 0.02193 0.00002 0.00231 -0.00173 0.00057 0.02250 D103 0.00863 0.00001 0.00042 -0.00011 0.00031 0.00894 D104 -3.12090 0.00003 0.00113 -0.00026 0.00087 -3.12003 D105 3.13396 -0.00001 -0.00183 0.00169 -0.00014 3.13382 D106 -0.00466 -0.00002 -0.00252 0.00199 -0.00054 -0.00520 D107 -0.00642 -0.00001 -0.00068 0.00025 -0.00043 -0.00685 D108 3.13815 -0.00002 -0.00137 0.00054 -0.00083 3.13731 D109 -0.00509 0.00000 0.00031 -0.00030 0.00001 -0.00509 D110 -3.14031 0.00000 0.00007 0.00012 0.00019 -3.14011 D111 3.12462 -0.00002 -0.00040 -0.00014 -0.00054 3.12408 D112 -0.01059 -0.00001 -0.00064 0.00028 -0.00036 -0.01095 D113 0.00073 0.00001 0.00021 0.00003 0.00024 0.00096 D114 -3.13877 0.00000 0.00033 -0.00040 -0.00006 -3.13883 D115 3.13932 0.00002 0.00090 -0.00026 0.00064 3.13995 D116 -0.00018 0.00001 0.00103 -0.00069 0.00034 0.00016 D117 -0.00073 -0.00001 -0.00078 0.00057 -0.00021 -0.00094 D118 -3.13976 0.00000 -0.00096 0.00111 0.00015 -3.13962 D119 3.13448 -0.00001 -0.00053 0.00014 -0.00039 3.13410 D120 -0.00455 -0.00000 -0.00071 0.00068 -0.00003 -0.00458 D121 0.00290 0.00000 0.00053 -0.00044 0.00009 0.00299 D122 -3.14125 -0.00001 0.00071 -0.00098 -0.00027 -3.14152 D123 -3.14078 0.00001 0.00040 -0.00002 0.00038 -3.14040 D124 -0.00175 0.00000 0.00058 -0.00056 0.00003 -0.00172 Item Value Threshold Converged? Maximum Force 0.000560 0.000002 NO RMS Force 0.000143 0.000001 NO Maximum Displacement 0.100282 0.000006 NO RMS Displacement 0.016891 0.000004 NO Predicted change in Energy=-2.051241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764136 -1.703067 2.595917 2 9 0 -3.557653 -1.002614 1.767136 3 9 0 -6.991667 -0.960122 -1.407120 4 8 0 -0.816984 0.241038 -1.257126 5 7 0 -2.116029 2.018639 0.708305 6 7 0 1.554442 -1.051066 0.249477 7 7 0 -1.829924 2.728188 -0.408004 8 7 0 -3.651284 3.575725 0.617868 9 7 0 8.631348 0.988414 -1.676503 10 6 0 -1.517160 -0.223356 -0.128906 11 6 0 -0.879425 -1.582022 0.289876 12 6 0 -1.372909 0.812184 1.013995 13 6 0 -3.000981 -0.434839 -0.465373 14 6 0 -0.818685 -2.559421 -0.888374 15 6 0 0.489030 -1.408651 0.897878 16 6 0 -3.947520 -0.809153 0.486861 17 6 0 -3.470282 -0.248016 -1.765701 18 6 0 2.658362 -0.982876 1.073840 19 6 0 -5.289894 -0.992021 0.204341 20 6 0 -4.808494 -0.420565 -2.102333 21 6 0 -3.207143 2.529486 1.296173 22 6 0 2.417712 -1.300045 2.382147 23 6 0 -5.696027 -0.789873 -1.105203 24 6 0 3.952859 -0.571957 0.496642 25 6 0 -2.778051 3.649236 -0.416310 26 6 0 5.150306 -0.712757 1.209464 27 6 0 3.989932 -0.027100 -0.792777 28 6 0 6.355355 -0.310757 0.656261 29 6 0 5.189441 0.376382 -1.357728 30 6 0 6.377730 0.236780 -0.631957 31 6 0 7.623356 0.652576 -1.210774 32 1 0 -1.529600 -2.002135 1.061876 33 1 0 -0.318247 1.070937 1.125297 34 1 0 -1.748932 0.423212 1.959099 35 1 0 -0.162276 -2.172878 -1.668854 36 1 0 -1.815034 -2.713790 -1.309186 37 1 0 -0.433116 -3.524534 -0.551661 38 1 0 -1.013406 1.188639 -1.351897 39 1 0 -2.756054 0.034114 -2.529298 40 1 0 -5.988406 -1.279433 0.979687 41 1 0 -5.159930 -0.273243 -3.116209 42 1 0 -3.628380 2.117918 2.201809 43 1 0 3.102835 -1.307838 3.216841 44 1 0 -2.833984 4.398269 -1.192854 45 1 0 5.150904 -1.150119 2.201481 46 1 0 3.064548 0.078378 -1.346254 47 1 0 7.277511 -0.424653 1.214435 48 1 0 5.209269 0.799603 -2.355529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455937 0.000000 3 F 8.759495 4.676554 0.000000 4 O 4.596241 4.266626 6.292216 0.000000 5 N 5.070456 3.511036 6.092609 2.951322 0.000000 6 N 2.560365 5.332837 8.705663 3.092418 4.806867 7 N 5.948841 4.651361 6.422262 2.816553 1.353315 8 N 7.160605 4.721311 5.986037 4.761197 2.188540 9 N 9.348297 12.821645 15.746363 9.487119 11.056889 10 C 3.849483 2.892374 5.669822 1.406694 2.467004 11 C 2.834391 3.113023 6.373857 2.391791 3.830017 12 C 3.660045 2.938336 6.369718 2.406918 1.449554 13 C 5.015577 2.369883 4.133809 2.419407 2.860108 14 C 3.921600 4.120354 6.397855 2.824633 5.019075 15 C 1.745193 4.158860 7.840601 3.011842 4.309129 16 C 5.238979 1.352230 3.588424 3.734253 3.376360 17 C 6.250695 3.613584 3.610516 2.745507 3.618347 18 C 2.534459 6.254589 9.963871 4.359977 5.651328 19 C 6.548016 2.333046 2.343897 4.864488 4.403575 20 C 7.400850 4.108062 2.353866 4.133309 4.593340 21 C 5.947680 3.580558 5.814445 4.179616 1.340553 22 C 1.715353 6.014290 10.149408 5.107103 5.862611 23 C 7.501062 3.587232 1.341201 4.989080 4.898259 24 C 3.981748 7.629378 11.115648 5.146656 6.602075 25 C 7.089976 5.197589 6.323167 4.021016 2.088512 26 C 4.705470 8.730610 12.423171 6.527047 7.778901 27 C 4.969696 8.029372 11.038272 4.836730 6.612190 28 C 6.079680 9.999021 13.521176 7.443653 8.785962 29 C 6.287984 9.390317 12.254308 6.008792 7.767586 30 C 6.759779 10.295803 13.445230 7.221825 8.781529 31 C 8.190778 11.688565 14.705041 8.450494 10.020210 32 H 2.775600 2.368423 6.084069 3.304151 4.078668 33 H 3.321050 3.899400 7.421109 2.571655 2.074619 34 H 3.352926 2.311125 6.382108 3.353478 2.060251 35 H 4.389447 4.970325 6.941171 2.534789 5.199698 36 H 4.787850 3.927925 5.466486 3.119266 5.153324 37 H 3.828630 4.636769 7.093843 3.850269 5.928447 38 H 5.206425 4.582919 6.352938 0.972374 2.479740 39 H 6.455801 4.491849 4.493128 2.328354 3.850980 40 H 6.956184 2.570071 2.608705 5.835989 5.093744 41 H 8.352685 5.190986 2.597700 4.752037 5.398608 42 H 5.835191 3.151455 5.814671 4.836410 2.127820 43 H 2.451788 6.823262 11.108595 6.146575 6.677929 44 H 8.032904 6.201191 6.785616 4.621146 3.129297 45 H 4.439038 8.720629 12.668864 7.036545 8.067150 46 H 4.899608 7.396978 10.109878 3.885961 5.901204 47 H 6.779889 10.864635 14.517876 8.489559 9.719282 48 H 7.109105 9.854099 12.363613 6.150952 8.033250 6 7 8 9 10 6 N 0.000000 7 N 5.115562 0.000000 8 N 6.974417 2.255678 0.000000 9 N 7.612587 10.680549 12.760148 0.000000 10 C 3.203595 2.981162 4.420992 10.337101 0.000000 11 C 2.491437 4.468601 5.864566 10.046323 1.558223 12 C 3.553248 2.429406 3.603481 10.361226 1.548991 13 C 4.652164 3.373337 4.204870 11.781493 1.536119 14 C 3.033409 5.404827 6.923323 10.124792 2.553793 15 C 1.297457 4.918975 6.485724 8.869651 2.546372 16 C 5.512392 4.218741 4.396826 12.889504 2.574680 17 C 5.472996 3.659495 4.509452 12.164956 2.548410 18 C 1.379442 6.009372 7.797460 6.864906 4.411173 19 C 6.844740 5.117256 4.870354 14.186638 3.864638 20 C 6.812893 4.653738 4.970811 13.520204 3.842680 21 C 6.048853 2.200098 1.323622 12.302909 3.530585 22 C 2.314196 6.484906 7.982388 7.766528 4.790392 23 C 7.380562 5.273480 5.119414 14.448611 4.328629 24 C 2.458259 6.719369 8.662619 5.389395 5.516697 25 C 6.427022 1.321872 1.355531 11.783143 4.082820 26 C 3.737146 7.948579 9.808621 4.831195 6.818053 27 C 2.840143 6.450611 8.564955 4.832699 5.550433 28 C 4.874658 8.795830 10.734945 3.508530 7.912055 29 C 4.223024 7.463542 9.607143 3.510402 6.844574 30 C 5.069475 8.580376 10.643859 2.595154 7.924271 31 C 6.470428 9.711699 11.790091 1.160060 9.245903 32 H 3.328039 4.962528 5.984247 10.940154 2.140600 33 H 2.962587 2.717105 4.200070 9.378280 2.164627 34 H 4.001073 3.304943 3.918697 11.013050 2.198074 35 H 2.808128 5.328343 7.102726 9.344606 2.829804 36 H 4.067856 5.516110 6.829594 11.089100 2.772012 37 H 3.272653 6.408451 7.882772 10.188056 3.500236 38 H 3.764908 1.981879 4.066516 9.652292 1.934737 39 H 5.242098 3.551850 4.821732 11.459096 2.713490 40 H 7.581551 5.939670 5.400520 15.031157 4.726131 41 H 7.550871 5.237547 5.570808 13.923502 4.711289 42 H 6.380886 3.227692 2.152812 12.908060 3.920593 43 H 3.356888 7.332197 8.730520 7.731884 5.806417 44 H 7.143798 2.100785 2.150179 11.971419 4.921933 45 H 4.093246 8.401347 10.115332 5.632546 7.124091 46 H 2.470308 5.644259 7.822507 5.650353 4.750266 47 H 5.837556 9.773336 11.653218 3.491011 8.898951 48 H 4.854770 7.553974 9.749735 3.493902 7.158850 11 12 13 14 15 11 C 0.000000 12 C 2.549529 0.000000 13 C 2.527337 2.528678 0.000000 14 C 1.532080 3.910740 3.074930 0.000000 15 C 1.507446 2.900415 3.871297 2.495012 0.000000 16 C 3.170069 3.087916 1.393842 3.839833 4.495699 17 C 3.566161 3.640015 1.394991 3.625363 4.910996 18 C 3.672807 4.413271 5.890474 4.292508 2.217712 19 C 4.450579 4.387878 2.449100 4.862353 5.835284 20 C 4.744389 4.799418 2.438636 4.686894 6.167767 21 C 4.830673 2.528471 3.454384 6.031081 5.415649 22 C 3.915127 4.549962 6.182166 4.770387 2.436116 23 C 5.076751 5.074144 2.792616 5.192955 6.530709 24 C 4.941048 5.526962 7.021408 5.351254 3.585967 25 C 5.609772 3.474056 4.090450 6.527586 6.163046 26 C 6.161081 6.701938 8.326211 6.590898 4.723224 27 C 5.224994 5.720917 7.010443 5.435493 4.125932 28 C 7.354753 7.817610 9.424144 7.675235 5.973066 29 C 6.586432 6.991383 8.278732 6.703493 5.510714 30 C 7.538177 7.944347 9.404204 7.724822 6.302747 31 C 8.918670 9.268649 10.705823 9.038193 7.719694 32 H 1.093254 2.819084 2.637018 2.149288 2.110447 33 H 2.837435 1.091629 3.463330 4.181483 2.617589 34 H 2.750147 1.088996 2.860409 4.227239 3.080647 35 H 2.167957 4.192125 3.539406 1.090614 2.756150 36 H 2.171004 4.245601 2.704091 1.092531 3.447206 37 H 2.163499 4.705488 4.018407 1.092466 2.725523 38 H 3.223343 2.422480 2.715155 3.781630 3.750297 39 H 3.752516 3.882449 2.130656 3.629387 4.935350 40 H 5.164211 5.067430 3.424360 5.643937 6.479241 41 H 5.624681 5.707737 3.422588 5.388531 7.022308 42 H 4.990170 2.864087 3.744871 6.270655 5.575840 43 H 4.949818 5.420268 7.181741 5.813567 3.495673 44 H 6.463951 4.457009 4.890404 7.250074 7.009558 45 H 6.340792 6.915265 8.606798 6.867993 4.847606 46 H 4.581351 5.079397 6.150609 4.716687 3.725678 47 H 8.290351 8.740693 10.414858 8.632927 6.866727 48 H 7.052836 7.394519 8.514972 7.054914 6.143427 16 17 18 19 20 16 C 0.000000 17 C 2.369951 0.000000 18 C 6.634184 6.794356 0.000000 19 C 1.383918 2.783092 7.995679 0.000000 20 C 2.756121 1.390650 8.133769 2.424676 0.000000 21 C 3.514207 4.142322 6.840341 4.234497 4.776711 22 C 6.659524 7.278727 1.367544 8.015292 8.549976 23 C 2.364808 2.384074 8.636046 1.385898 1.385053 24 C 7.903945 7.766992 1.475715 9.256911 9.139962 25 C 4.696873 4.181939 7.295998 5.313740 4.850635 26 C 9.126986 9.131381 2.510208 10.492189 10.499098 27 C 8.077885 7.526631 2.484119 9.382990 8.904047 28 C 10.316313 10.119929 3.780724 11.673910 11.500149 29 C 9.396386 8.691785 3.763837 10.683121 10.057250 30 C 10.438223 9.924905 4.269778 11.761922 11.301580 31 C 11.785745 11.143958 5.704852 13.094246 12.509892 32 H 2.756843 3.852060 4.310227 3.986917 4.823352 33 H 4.136902 4.475805 3.616765 5.460882 5.727521 34 H 2.918903 4.157851 4.710095 4.197675 5.154426 35 H 4.564529 3.828495 4.110289 5.585316 4.984561 36 H 3.376525 3.004711 5.355944 4.162921 3.853410 37 H 4.561015 4.629670 4.319666 5.529328 5.584187 38 H 3.997653 2.876013 4.907296 5.046336 4.189915 39 H 3.350806 1.082958 6.582763 3.866016 2.145120 40 H 2.151571 3.865479 8.652363 1.082444 3.410087 41 H 3.839173 2.163197 8.898639 3.399939 1.083123 42 H 3.407440 4.622097 7.100025 4.052435 5.134415 43 H 7.576872 8.315937 2.212602 8.922601 9.574445 44 H 5.583784 4.724510 8.016263 6.085957 5.286493 45 H 9.264853 9.532952 2.740860 10.631267 10.874037 46 H 7.301857 6.556407 2.673593 8.564275 7.924985 47 H 11.255156 11.154706 4.654882 12.620693 12.532857 48 H 9.721834 8.762420 4.630867 10.954236 10.094973 21 22 23 24 25 21 C 0.000000 22 C 6.890837 0.000000 23 C 4.793673 8.846165 0.000000 24 C 7.843713 2.538094 9.783374 0.000000 25 C 2.090588 7.702123 5.356758 7.997319 0.000000 26 C 8.964742 3.031033 11.090832 1.400649 9.193963 27 C 7.918190 3.764626 9.720969 1.400302 7.711211 28 C 9.995890 4.411622 12.188852 2.421918 10.012545 29 C 9.065411 4.947682 10.950678 2.422224 8.664801 30 C 10.042110 5.208493 12.126565 2.794242 9.773417 31 C 11.274186 6.619709 13.397678 4.229337 10.853590 32 H 4.837833 4.221056 4.850250 5.694055 5.973413 33 H 3.240723 3.832322 6.112141 4.619162 3.882630 34 H 2.646175 4.528742 5.142089 5.969888 4.136289 35 H 6.338362 4.881474 5.731737 4.917994 6.504473 36 H 6.018123 5.791437 4.336493 6.412258 6.497132 37 H 6.910924 4.656479 5.956762 5.390123 7.548511 38 H 3.690884 5.648823 5.089431 5.583959 3.169200 39 H 4.589617 7.257418 3.369041 7.384657 4.187399 40 H 4.726886 8.522331 2.161463 9.978106 6.045409 41 H 5.580124 9.418434 2.144399 9.807388 5.324345 42 H 1.080281 6.947677 4.864848 8.223030 3.150007 43 H 7.630848 1.079893 9.816737 2.943389 8.506303 44 H 3.134780 8.534150 5.925858 8.580139 1.080369 45 H 9.176929 2.743257 11.345477 2.162420 9.630938 46 H 7.233565 4.027334 8.806795 2.146695 6.910267 47 H 10.893190 5.074201 13.184340 3.404444 10.971337 48 H 9.336134 5.886160 11.091223 3.405087 8.699325 26 27 28 29 30 26 C 0.000000 27 C 2.413620 0.000000 28 C 1.385561 2.788440 0.000000 29 C 2.788948 1.385926 2.426452 0.000000 30 C 2.408116 2.407711 1.399930 1.399379 0.000000 31 C 3.719901 3.720007 2.453907 2.453940 1.435096 32 H 6.804809 6.148637 8.074515 7.527107 8.390928 33 H 5.752713 4.842014 6.831254 6.081320 6.972794 34 H 7.032201 6.380452 8.241089 7.690550 8.531762 35 H 6.216124 4.755282 7.166113 5.936026 7.046509 36 H 7.672267 6.417368 8.740297 7.655991 8.734178 37 H 6.494786 5.643893 7.607284 6.890576 7.780845 38 H 6.940261 5.179192 7.783285 6.255806 7.486871 39 H 8.777624 6.966174 9.658390 8.038696 9.330969 40 H 11.155483 10.211620 12.385934 11.539042 12.562548 41 H 11.189530 9.443458 12.117538 10.517783 11.813096 42 H 9.277003 8.462112 10.390483 9.667328 10.568403 43 H 2.928450 4.301659 4.257889 5.302566 5.284318 44 H 9.779703 8.143082 10.489904 8.976531 10.123649 45 H 1.084152 3.402148 2.131416 3.872940 3.384814 46 H 3.392340 1.083419 3.871809 2.145719 3.393005 47 H 2.146633 3.872354 1.083930 3.408477 2.157838 48 H 3.872968 2.147653 3.408415 1.084027 2.157028 31 32 33 34 35 31 C 0.000000 32 H 9.797399 0.000000 33 H 8.288625 3.303811 0.000000 34 H 9.896488 2.595269 1.778098 0.000000 35 H 8.295125 3.058695 4.284150 4.734892 0.000000 36 H 10.021243 2.491959 4.742492 4.530654 1.775825 37 H 9.098869 2.474567 4.893233 4.860039 1.774387 38 H 8.654533 4.034079 2.575576 3.477006 3.482052 39 H 10.481086 4.306626 4.513753 4.616427 3.512672 40 H 13.921596 4.517743 6.139718 4.672407 6.461950 41 H 12.957632 5.798685 6.575644 6.154568 5.538953 42 H 11.848819 4.762264 3.634836 2.542295 6.738461 43 H 6.624356 5.156101 4.662288 5.302650 5.939635 44 H 11.107947 6.910165 4.772200 5.187795 7.109471 45 H 4.583254 6.830356 6.000239 7.081091 6.652475 46 H 4.596824 5.588723 4.305466 5.849261 3.947736 47 H 2.676130 8.948572 7.742111 9.096707 8.168237 48 H 2.675799 8.058582 6.537828 8.195989 6.177432 36 37 38 39 40 36 H 0.000000 37 H 1.772244 0.000000 38 H 3.984141 4.815716 0.000000 39 H 3.150423 4.687330 2.399171 0.000000 40 H 4.971252 6.184396 6.023146 4.948381 0.000000 41 H 4.517735 6.284153 4.737463 2.493502 4.298273 42 H 6.241852 7.044756 4.508933 5.242763 4.313386 43 H 6.829865 5.623015 6.636958 8.315379 9.362496 44 H 7.185622 8.303379 3.693443 4.564866 6.848840 45 H 7.955761 6.663251 7.489660 9.289923 11.206860 46 H 5.622090 5.083896 4.226396 5.939778 9.445085 47 H 9.709953 8.496007 8.827689 10.719069 13.295500 48 H 7.923357 7.334071 6.315086 8.003908 11.867349 41 42 43 44 45 41 H 0.000000 42 H 6.028650 0.000000 43 H 10.461893 7.620719 0.000000 44 H 5.561685 4.165909 9.340818 0.000000 45 H 11.634434 9.367811 2.291378 10.298765 0.000000 46 H 8.420120 7.844984 4.769161 7.312843 4.295173 47 H 13.170701 11.241799 4.713551 11.458532 2.454184 48 H 10.452269 10.030520 6.318993 8.887976 4.956931 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.477626 4.303612 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830381 0.0627270 0.0596848 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8116883479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.7695867090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.001362 -0.000045 -0.001477 Rot= 1.000000 -0.000027 -0.000015 -0.000077 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 1627 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 3430 3133. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99608391 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000078284 0.000019226 -0.000095833 2 9 0.000019752 -0.000126187 0.000008717 3 9 0.000067230 0.000023826 0.000036218 4 8 0.000021082 -0.000336214 0.000051373 5 7 -0.000144729 -0.000396109 0.000224307 6 7 0.000012219 -0.000148683 0.000145047 7 7 -0.000413950 0.000357054 0.000156541 8 7 0.000419493 -0.000207606 -0.000190086 9 7 -0.000167593 -0.000015717 -0.000009651 10 6 0.000057352 0.000032215 -0.000102525 11 6 -0.000019632 0.000044248 -0.000066284 12 6 0.000142875 0.000038518 0.000037617 13 6 -0.000005509 0.000130165 -0.000058523 14 6 -0.000017719 -0.000052004 -0.000048896 15 6 0.000042199 -0.000036891 0.000058429 16 6 -0.000008753 0.000046855 0.000080457 17 6 0.000038469 0.000000056 0.000033926 18 6 -0.000084803 0.000121782 -0.000015650 19 6 0.000035065 0.000017848 -0.000006303 20 6 -0.000042918 -0.000040799 0.000045720 21 6 0.000076243 -0.000087033 0.000179253 22 6 0.000110646 -0.000040966 0.000029637 23 6 -0.000073327 -0.000025141 -0.000106416 24 6 0.000088292 -0.000036783 0.000002029 25 6 -0.000179681 0.000434591 -0.000317123 26 6 0.000002741 0.000046594 -0.000103360 27 6 -0.000029912 0.000044005 -0.000036064 28 6 -0.000126761 -0.000015210 -0.000016932 29 6 0.000018219 -0.000069564 0.000159785 30 6 -0.000042168 0.000044690 -0.000129188 31 6 0.000273507 0.000015742 0.000065831 32 1 -0.000034951 -0.000076066 0.000082981 33 1 -0.000013252 0.000036587 -0.000017532 34 1 -0.000001905 0.000021082 -0.000060401 35 1 -0.000018433 0.000022439 0.000066729 36 1 -0.000021433 -0.000003258 -0.000012552 37 1 0.000000841 -0.000012081 -0.000008993 38 1 0.000085000 0.000216121 -0.000098395 39 1 0.000033352 0.000016808 0.000025953 40 1 -0.000003603 0.000000615 -0.000013484 41 1 -0.000011907 0.000005598 0.000013083 42 1 -0.000023512 -0.000020044 0.000034123 43 1 0.000032274 0.000003685 -0.000028441 44 1 -0.000003960 0.000035349 -0.000032719 45 1 -0.000024965 -0.000036475 0.000046002 46 1 -0.000033366 -0.000019669 0.000020951 47 1 0.000031431 0.000010899 -0.000017135 48 1 0.000018745 0.000015905 -0.000012222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434591 RMS 0.000112745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529309 RMS 0.000093471 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.69D-06 DEPred=-2.05D-05 R= 3.26D-01 Trust test= 3.26D-01 RLast= 5.80D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00278 0.00350 0.00629 0.00693 0.00805 Eigenvalues --- 0.00939 0.01089 0.01241 0.01441 0.01610 Eigenvalues --- 0.01682 0.01711 0.01730 0.01787 0.01813 Eigenvalues --- 0.02001 0.02096 0.02103 0.02153 0.02155 Eigenvalues --- 0.02160 0.02189 0.02189 0.02201 0.02206 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02278 0.02289 0.02338 0.02416 0.02490 Eigenvalues --- 0.02552 0.02565 0.02616 0.03816 0.04673 Eigenvalues --- 0.04912 0.05323 0.05445 0.05603 0.05672 Eigenvalues --- 0.05850 0.06737 0.07007 0.09213 0.12612 Eigenvalues --- 0.14663 0.15704 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16009 0.16136 0.16860 Eigenvalues --- 0.17091 0.18336 0.20041 0.21428 0.21922 Eigenvalues --- 0.22319 0.22590 0.22913 0.23412 0.23664 Eigenvalues --- 0.23966 0.24102 0.24605 0.24778 0.24863 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25338 Eigenvalues --- 0.26175 0.26977 0.28028 0.29010 0.29259 Eigenvalues --- 0.29642 0.31305 0.32616 0.33142 0.34291 Eigenvalues --- 0.34506 0.34529 0.34606 0.34869 0.35086 Eigenvalues --- 0.35186 0.35394 0.35474 0.35492 0.35503 Eigenvalues --- 0.35614 0.35627 0.35712 0.35935 0.36026 Eigenvalues --- 0.36083 0.38558 0.39972 0.41904 0.42542 Eigenvalues --- 0.42991 0.43211 0.44525 0.44908 0.45837 Eigenvalues --- 0.46589 0.46813 0.47280 0.47503 0.47644 Eigenvalues --- 0.47811 0.48044 0.48233 0.49391 0.51979 Eigenvalues --- 0.52913 0.53235 0.54659 0.56295 0.59539 Eigenvalues --- 0.61581 0.65114 1.27983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.26806000D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.13686 0.30086 0.18807 0.19749 0.17673 Iteration 1 RMS(Cart)= 0.01110139 RMS(Int)= 0.00002443 Iteration 2 RMS(Cart)= 0.00005242 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29794 -0.00005 0.00177 -0.00200 -0.00023 3.29771 R2 3.24155 0.00009 0.00101 -0.00083 0.00018 3.24173 R3 2.55535 0.00003 0.00118 -0.00116 0.00002 2.55537 R4 2.53450 -0.00008 -0.00163 0.00159 -0.00004 2.53446 R5 2.65827 0.00005 -0.00106 0.00104 -0.00002 2.65824 R6 1.83752 0.00020 -0.00011 0.00023 0.00013 1.83765 R7 2.55739 0.00038 0.00045 -0.00037 0.00008 2.55747 R8 2.73926 0.00023 -0.00107 0.00133 0.00026 2.73952 R9 2.53328 -0.00011 0.00074 -0.00076 -0.00001 2.53326 R10 2.45184 -0.00009 -0.00113 0.00103 -0.00010 2.45174 R11 2.60677 -0.00006 0.00016 -0.00045 -0.00029 2.60647 R12 2.49798 0.00001 -0.00005 0.00013 0.00008 2.49805 R13 2.50128 0.00015 -0.00088 0.00077 -0.00011 2.50118 R14 2.56158 -0.00019 -0.00002 -0.00030 -0.00031 2.56127 R15 2.19220 -0.00015 -0.00015 0.00004 -0.00011 2.19209 R16 2.94461 0.00015 0.00218 -0.00234 -0.00015 2.94446 R17 2.92717 0.00012 0.00037 -0.00032 0.00005 2.92722 R18 2.90284 -0.00007 0.00033 -0.00079 -0.00046 2.90239 R19 2.89521 0.00002 0.00035 -0.00052 -0.00017 2.89504 R20 2.84866 0.00007 0.00003 0.00001 0.00003 2.84869 R21 2.06595 0.00011 0.00018 0.00009 0.00027 2.06622 R22 2.06288 -0.00001 0.00006 -0.00006 -0.00000 2.06288 R23 2.05790 -0.00006 -0.00012 0.00019 0.00007 2.05797 R24 2.63398 0.00004 -0.00044 0.00038 -0.00006 2.63392 R25 2.63615 -0.00007 0.00039 -0.00067 -0.00028 2.63587 R26 2.06096 -0.00005 -0.00015 0.00004 -0.00011 2.06086 R27 2.06458 0.00002 -0.00005 0.00016 0.00011 2.06469 R28 2.06446 0.00001 -0.00005 0.00011 0.00006 2.06452 R29 2.61523 0.00000 -0.00036 0.00040 0.00005 2.61527 R30 2.62795 0.00004 -0.00041 0.00050 0.00009 2.62804 R31 2.04649 0.00001 0.00001 0.00005 0.00005 2.04655 R32 2.58428 -0.00003 -0.00034 0.00039 0.00006 2.58434 R33 2.78870 0.00001 0.00027 -0.00038 -0.00011 2.78859 R34 2.61897 0.00002 0.00044 -0.00048 -0.00004 2.61893 R35 2.04552 -0.00001 0.00006 -0.00011 -0.00005 2.04548 R36 2.61737 -0.00005 0.00037 -0.00048 -0.00011 2.61726 R37 2.04681 -0.00001 0.00015 -0.00021 -0.00006 2.04674 R38 2.04144 0.00004 0.00016 -0.00012 0.00004 2.04148 R39 2.04070 -0.00000 0.00007 -0.00013 -0.00005 2.04065 R40 2.64684 -0.00008 -0.00029 0.00010 -0.00019 2.64665 R41 2.64619 -0.00003 0.00062 -0.00097 -0.00035 2.64584 R42 2.04160 0.00005 0.00010 -0.00008 0.00001 2.04162 R43 2.61833 -0.00004 -0.00029 0.00034 0.00005 2.61838 R44 2.04875 0.00006 0.00019 -0.00007 0.00012 2.04887 R45 2.61902 0.00002 -0.00041 0.00057 0.00016 2.61918 R46 2.04737 0.00001 -0.00013 0.00026 0.00013 2.04749 R47 2.64548 -0.00003 0.00022 -0.00045 -0.00023 2.64525 R48 2.04833 0.00002 0.00014 -0.00012 0.00001 2.04834 R49 2.64444 -0.00005 -0.00001 -0.00014 -0.00015 2.64429 R50 2.04851 0.00002 0.00022 -0.00024 -0.00002 2.04850 R51 2.71194 0.00007 -0.00004 0.00028 0.00024 2.71218 A1 1.56186 0.00003 -0.00032 0.00029 -0.00003 1.56183 A2 1.87480 0.00026 0.00168 -0.00141 0.00028 1.87508 A3 2.09665 0.00053 0.00000 0.00062 0.00062 2.09727 A4 1.91134 -0.00030 -0.00047 0.00007 -0.00039 1.91095 A5 2.26783 -0.00023 0.00050 -0.00063 -0.00013 2.26770 A6 1.95208 0.00009 0.00109 -0.00101 0.00008 1.95216 A7 1.79145 0.00039 0.00122 -0.00094 0.00028 1.79173 A8 1.79023 0.00039 0.00204 -0.00195 0.00009 1.79032 A9 1.87517 -0.00005 0.00145 -0.00153 -0.00008 1.87509 A10 1.90151 0.00007 0.00070 -0.00039 0.00031 1.90182 A11 1.92898 0.00005 -0.00035 0.00052 0.00017 1.92915 A12 1.92463 0.00008 -0.00033 0.00092 0.00060 1.92523 A13 1.91151 -0.00007 -0.00156 0.00090 -0.00067 1.91084 A14 1.92155 -0.00009 0.00012 -0.00043 -0.00031 1.92124 A15 1.94528 -0.00007 -0.00020 -0.00029 -0.00049 1.94479 A16 1.96022 0.00012 0.00005 0.00042 0.00048 1.96070 A17 1.85610 0.00000 -0.00058 0.00075 0.00017 1.85627 A18 1.92577 -0.00000 -0.00003 0.00002 0.00000 1.92577 A19 1.89810 0.00001 0.00078 -0.00092 -0.00014 1.89796 A20 1.87472 -0.00006 -0.00001 -0.00000 -0.00002 1.87470 A21 1.93165 0.00033 0.00043 0.00020 0.00063 1.93228 A22 1.89601 0.00003 0.00020 0.00038 0.00059 1.89660 A23 1.87894 -0.00026 0.00013 -0.00098 -0.00085 1.87809 A24 1.90040 -0.00008 -0.00069 0.00064 -0.00005 1.90035 A25 1.94916 -0.00008 -0.00035 -0.00011 -0.00045 1.94871 A26 1.90686 0.00006 0.00030 -0.00015 0.00015 1.90702 A27 2.14516 0.00001 0.00078 -0.00103 -0.00024 2.14492 A28 2.10680 -0.00004 -0.00055 0.00058 0.00004 2.10683 A29 2.03121 0.00003 -0.00024 0.00045 0.00021 2.03142 A30 1.92635 -0.00008 -0.00144 0.00102 -0.00043 1.92593 A31 1.92858 0.00001 0.00030 -0.00039 -0.00009 1.92849 A32 1.91829 0.00003 0.00017 0.00001 0.00018 1.91847 A33 1.90003 0.00003 0.00052 -0.00043 0.00009 1.90013 A34 1.89785 0.00002 0.00030 -0.00021 0.00010 1.89795 A35 1.89205 -0.00001 0.00017 -0.00001 0.00016 1.89221 A36 1.98591 -0.00005 -0.00059 0.00063 0.00005 1.98596 A37 2.11313 0.00002 0.00086 -0.00078 0.00008 2.11321 A38 2.18410 0.00003 -0.00029 0.00016 -0.00013 2.18398 A39 2.08225 0.00004 -0.00006 -0.00002 -0.00008 2.08217 A40 2.04209 0.00001 -0.00025 0.00052 0.00027 2.04236 A41 2.15882 -0.00006 0.00031 -0.00049 -0.00018 2.15864 A42 2.13265 -0.00000 -0.00005 -0.00005 -0.00010 2.13255 A43 2.06040 -0.00004 -0.00152 0.00136 -0.00015 2.06024 A44 2.09011 0.00004 0.00157 -0.00132 0.00025 2.09037 A45 2.00361 -0.00000 -0.00039 0.00039 0.00001 2.00362 A46 2.07375 0.00002 -0.00001 -0.00029 -0.00030 2.07345 A47 2.20574 -0.00001 0.00041 -0.00011 0.00030 2.20604 A48 2.04640 0.00003 0.00029 -0.00022 0.00007 2.04647 A49 2.11157 -0.00000 0.00029 -0.00029 0.00001 2.11157 A50 2.12522 -0.00003 -0.00058 0.00051 -0.00007 2.12515 A51 2.06627 0.00001 0.00049 -0.00046 0.00004 2.06630 A52 2.11993 0.00001 0.00051 -0.00048 0.00003 2.11996 A53 2.09699 -0.00002 -0.00100 0.00094 -0.00007 2.09692 A54 1.92794 -0.00005 -0.00090 0.00112 0.00022 1.92816 A55 2.14103 0.00003 -0.00025 0.00038 0.00013 2.14116 A56 2.21419 0.00002 0.00116 -0.00151 -0.00035 2.21384 A57 1.92128 -0.00007 0.00020 -0.00030 -0.00010 1.92118 A58 2.11013 0.00007 0.00082 -0.00070 0.00012 2.11025 A59 2.25169 -0.00001 -0.00102 0.00099 -0.00003 2.25166 A60 2.06836 -0.00001 0.00040 -0.00046 -0.00006 2.06830 A61 2.08382 0.00002 0.00041 -0.00031 0.00009 2.08391 A62 2.13101 -0.00001 -0.00081 0.00077 -0.00004 2.13098 A63 2.12104 -0.00001 -0.00025 0.00060 0.00035 2.12139 A64 2.08487 0.00001 -0.00012 -0.00016 -0.00028 2.08459 A65 2.07728 0.00001 0.00036 -0.00044 -0.00008 2.07720 A66 2.00367 -0.00044 -0.00189 0.00171 -0.00019 2.00348 A67 2.12320 0.00022 0.00092 -0.00075 0.00017 2.12337 A68 2.15631 0.00022 0.00097 -0.00095 0.00001 2.15632 A69 2.10736 0.00001 -0.00015 0.00022 0.00007 2.10742 A70 2.10215 -0.00003 -0.00031 0.00015 -0.00016 2.10199 A71 2.07361 0.00002 0.00046 -0.00037 0.00009 2.07371 A72 2.10778 -0.00004 -0.00054 0.00043 -0.00011 2.10767 A73 2.07793 -0.00002 -0.00066 0.00039 -0.00027 2.07766 A74 2.09747 0.00007 0.00120 -0.00082 0.00038 2.09785 A75 2.08838 0.00004 0.00013 0.00007 0.00020 2.08858 A76 2.09882 0.00001 0.00044 -0.00027 0.00018 2.09900 A77 2.09597 -0.00005 -0.00057 0.00019 -0.00038 2.09559 A78 2.08803 0.00006 0.00041 -0.00007 0.00035 2.08838 A79 2.09983 -0.00001 0.00024 -0.00023 0.00000 2.09984 A80 2.09532 -0.00005 -0.00065 0.00030 -0.00035 2.09497 A81 2.09751 -0.00007 -0.00021 -0.00021 -0.00042 2.09709 A82 2.09248 -0.00001 -0.00017 0.00031 0.00014 2.09262 A83 2.09319 0.00008 0.00038 -0.00010 0.00028 2.09347 A84 3.13953 0.00018 0.00208 0.00012 0.00219 3.14173 A85 3.14111 -0.00000 -0.00012 0.00012 0.00000 3.14111 D1 0.00691 -0.00000 -0.00002 -0.00009 -0.00011 0.00680 D2 3.13900 -0.00001 0.00015 0.00032 0.00046 3.13946 D3 -0.00581 0.00002 0.00071 -0.00024 0.00047 -0.00534 D4 3.12327 -0.00000 0.00078 -0.00100 -0.00022 3.12305 D5 -2.83879 -0.00003 0.00444 -0.00503 -0.00059 -2.83938 D6 -0.75379 0.00008 0.00527 -0.00502 0.00025 -0.75354 D7 1.35968 0.00005 0.00565 -0.00548 0.00017 1.35986 D8 3.03451 -0.00001 0.00011 -0.00035 -0.00024 3.03427 D9 0.01049 -0.00002 -0.00021 -0.00081 -0.00102 0.00947 D10 -1.03136 -0.00005 -0.00553 0.00629 0.00076 -1.03060 D11 1.05419 0.00007 -0.00599 0.00744 0.00145 1.05564 D12 3.11716 0.00001 -0.00545 0.00693 0.00148 3.11864 D13 1.96552 -0.00003 -0.00522 0.00694 0.00172 1.96724 D14 -2.23211 0.00009 -0.00568 0.00809 0.00241 -2.22970 D15 -0.16914 0.00004 -0.00514 0.00758 0.00244 -0.16670 D16 -0.01677 0.00002 0.00022 0.00079 0.00102 -0.01575 D17 3.13227 0.00003 -0.00070 0.00088 0.00018 3.13246 D18 -3.02565 -0.00005 -0.00009 0.00015 0.00007 -3.02558 D19 0.12339 -0.00005 -0.00100 0.00024 -0.00076 0.12263 D20 -0.00590 -0.00002 -0.00068 0.00040 -0.00028 -0.00618 D21 -3.13754 -0.00002 -0.00086 -0.00002 -0.00088 -3.13842 D22 0.00127 0.00004 0.00127 -0.00060 0.00067 0.00194 D23 -3.12749 0.00002 0.00037 -0.00007 0.00030 -3.12719 D24 -0.00112 0.00001 0.00015 0.00058 0.00073 -0.00039 D25 3.13516 0.00001 -0.00001 0.00013 0.00012 3.13528 D26 0.01486 -0.00001 -0.00010 -0.00042 -0.00052 0.01434 D27 -3.13457 -0.00001 0.00086 -0.00050 0.00036 -3.13421 D28 -0.00849 -0.00000 -0.00004 -0.00011 -0.00015 -0.00864 D29 3.13853 0.00000 0.00012 0.00035 0.00047 3.13900 D30 -0.92334 0.00003 0.00195 -0.00483 -0.00288 -0.92622 D31 1.24784 0.00006 0.00181 -0.00470 -0.00289 1.24495 D32 -2.98939 0.00005 0.00147 -0.00401 -0.00255 -2.99194 D33 -2.99350 -0.00008 0.00042 -0.00397 -0.00354 -2.99705 D34 -0.82232 -0.00005 0.00028 -0.00384 -0.00356 -0.82588 D35 1.22363 -0.00005 -0.00006 -0.00315 -0.00321 1.22041 D36 1.17250 0.00002 0.00149 -0.00460 -0.00311 1.16939 D37 -2.93950 0.00005 0.00135 -0.00447 -0.00312 -2.94262 D38 -0.89355 0.00005 0.00101 -0.00378 -0.00277 -0.89633 D39 1.22086 0.00025 0.00787 0.00486 0.01272 1.23358 D40 -0.86206 0.00006 0.00779 0.00386 0.01165 -0.85041 D41 -2.96926 0.00009 0.00809 0.00369 0.01177 -2.95749 D42 -3.00835 0.00028 0.00987 0.00330 0.01316 -2.99518 D43 1.19192 0.00009 0.00979 0.00230 0.01209 1.20401 D44 -0.91528 0.00012 0.01009 0.00213 0.01221 -0.90306 D45 -0.89715 0.00019 0.00778 0.00473 0.01251 -0.88464 D46 -2.98007 0.00000 0.00771 0.00373 0.01144 -2.96863 D47 1.19591 0.00003 0.00800 0.00356 0.01156 1.20748 D48 -3.06801 -0.00012 -0.00447 -0.00037 -0.00484 -3.07285 D49 0.06655 -0.00010 -0.00374 -0.00002 -0.00377 0.06278 D50 1.15255 -0.00005 -0.00508 0.00065 -0.00444 1.14812 D51 -1.99607 -0.00003 -0.00435 0.00099 -0.00336 -1.99943 D52 -0.96648 -0.00006 -0.00375 -0.00080 -0.00455 -0.97103 D53 2.16808 -0.00003 -0.00302 -0.00045 -0.00347 2.16460 D54 1.11713 0.00004 0.00236 -0.00179 0.00057 1.11771 D55 -0.98542 0.00005 0.00245 -0.00166 0.00079 -0.98463 D56 -3.07284 0.00004 0.00194 -0.00140 0.00054 -3.07231 D57 -1.07329 -0.00005 0.00245 -0.00214 0.00031 -1.07298 D58 3.10734 -0.00004 0.00254 -0.00201 0.00053 3.10787 D59 1.01992 -0.00006 0.00202 -0.00175 0.00027 1.02019 D60 -3.12536 0.00001 0.00201 -0.00160 0.00041 -3.12495 D61 1.05528 0.00002 0.00210 -0.00147 0.00063 1.05591 D62 -1.03215 0.00000 0.00159 -0.00121 0.00037 -1.03177 D63 1.92813 0.00002 0.00028 -0.00013 0.00014 1.92827 D64 -1.22410 0.00001 0.00046 0.00032 0.00078 -1.22332 D65 -2.17312 0.00001 0.00004 -0.00019 -0.00015 -2.17327 D66 0.95784 -0.00000 0.00022 0.00027 0.00049 0.95833 D67 -0.10669 -0.00002 0.00096 -0.00128 -0.00032 -0.10701 D68 3.02427 -0.00002 0.00115 -0.00083 0.00032 3.02459 D69 -0.00367 -0.00006 0.00062 -0.00126 -0.00065 -0.00432 D70 3.13077 0.00001 0.00113 -0.00076 0.00036 3.13113 D71 -3.13851 -0.00008 -0.00008 -0.00159 -0.00168 -3.14019 D72 -0.00408 -0.00001 0.00043 -0.00109 -0.00067 -0.00475 D73 -3.13250 -0.00001 -0.00142 0.00111 -0.00031 -3.13281 D74 0.01645 -0.00002 -0.00195 0.00163 -0.00032 0.01613 D75 0.00250 0.00001 -0.00074 0.00143 0.00069 0.00320 D76 -3.13173 0.00000 -0.00127 0.00195 0.00068 -3.13105 D77 3.13722 0.00007 0.00061 0.00055 0.00117 3.13839 D78 -0.00255 0.00006 0.00059 0.00031 0.00090 -0.00165 D79 0.00264 0.00000 0.00011 0.00007 0.00018 0.00281 D80 -3.13713 -0.00001 0.00009 -0.00017 -0.00009 -3.13722 D81 0.00035 -0.00000 0.00050 -0.00074 -0.00024 0.00011 D82 -3.14058 -0.00001 -0.00013 -0.00018 -0.00031 -3.14088 D83 3.13446 0.00001 0.00103 -0.00125 -0.00023 3.13423 D84 -0.00646 -0.00000 0.00040 -0.00069 -0.00030 -0.00676 D85 0.00392 -0.00004 -0.00126 0.00052 -0.00074 0.00318 D86 -3.12385 -0.00001 -0.00136 0.00138 0.00002 -3.12383 D87 3.13154 -0.00002 -0.00029 -0.00006 -0.00035 3.13120 D88 0.00377 0.00001 -0.00039 0.00080 0.00041 0.00418 D89 -2.93716 0.00002 -0.00211 0.00331 0.00120 -2.93596 D90 0.20538 0.00004 -0.00108 0.00238 0.00129 0.20667 D91 0.21891 -0.00000 -0.00312 0.00391 0.00079 0.21970 D92 -2.92174 0.00001 -0.00209 0.00298 0.00088 -2.92086 D93 -3.14151 0.00001 0.00020 -0.00015 0.00004 -3.14146 D94 0.00052 0.00001 -0.00038 0.00070 0.00032 0.00084 D95 -0.00175 0.00002 0.00023 0.00009 0.00031 -0.00144 D96 3.14027 0.00002 -0.00035 0.00094 0.00059 3.14086 D97 3.14009 -0.00001 -0.00050 0.00048 -0.00001 3.14007 D98 -0.00194 -0.00001 0.00008 -0.00038 -0.00030 -0.00223 D99 -0.00216 -0.00000 0.00012 -0.00007 0.00005 -0.00211 D100 3.13899 -0.00000 0.00070 -0.00093 -0.00023 3.13877 D101 -3.13172 0.00001 0.00101 -0.00082 0.00019 -3.13153 D102 0.02250 0.00001 0.00096 -0.00058 0.00038 0.02288 D103 0.00894 0.00000 -0.00001 0.00011 0.00010 0.00903 D104 -3.12003 -0.00000 -0.00006 0.00035 0.00029 -3.11974 D105 3.13382 -0.00001 -0.00104 0.00081 -0.00023 3.13359 D106 -0.00520 -0.00001 -0.00112 0.00079 -0.00034 -0.00554 D107 -0.00685 -0.00000 -0.00004 -0.00010 -0.00014 -0.00700 D108 3.13731 0.00000 -0.00013 -0.00012 -0.00025 3.13707 D109 -0.00509 0.00000 0.00019 -0.00017 0.00002 -0.00507 D110 -3.14011 -0.00000 -0.00013 0.00017 0.00004 -3.14008 D111 3.12408 0.00000 0.00023 -0.00040 -0.00017 3.12391 D112 -0.01095 -0.00000 -0.00009 -0.00007 -0.00015 -0.01110 D113 0.00096 -0.00000 -0.00008 0.00016 0.00007 0.00104 D114 -3.13883 0.00000 0.00027 -0.00024 0.00003 -3.13880 D115 3.13995 -0.00000 0.00000 0.00018 0.00018 3.14013 D116 0.00016 0.00000 0.00035 -0.00022 0.00014 0.00029 D117 -0.00094 -0.00000 -0.00031 0.00022 -0.00009 -0.00103 D118 -3.13962 -0.00001 -0.00075 0.00074 -0.00001 -3.13963 D119 3.13410 0.00000 0.00001 -0.00011 -0.00010 3.13399 D120 -0.00458 -0.00000 -0.00043 0.00040 -0.00003 -0.00461 D121 0.00299 0.00000 0.00026 -0.00022 0.00004 0.00303 D122 -3.14152 0.00001 0.00070 -0.00073 -0.00003 -3.14155 D123 -3.14040 -0.00000 -0.00009 0.00018 0.00009 -3.14031 D124 -0.00172 0.00000 0.00035 -0.00034 0.00001 -0.00171 Item Value Threshold Converged? Maximum Force 0.000529 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.085256 0.000006 NO RMS Displacement 0.011093 0.000004 NO Predicted change in Energy=-1.078956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766065 -1.695206 2.600307 2 9 0 -3.555332 -1.003685 1.761995 3 9 0 -6.984163 -0.956800 -1.418018 4 8 0 -0.809493 0.242794 -1.256101 5 7 0 -2.126875 2.019415 0.710567 6 7 0 1.557101 -1.051066 0.252065 7 7 0 -1.854791 2.730915 -0.408053 8 7 0 -3.676052 3.563352 0.629755 9 7 0 8.633659 0.975631 -1.685704 10 6 0 -1.512893 -0.218485 -0.128624 11 6 0 -0.877717 -1.576971 0.294309 12 6 0 -1.371419 0.819509 1.012429 13 6 0 -2.995756 -0.429981 -0.468190 14 6 0 -0.819372 -2.557617 -0.881241 15 6 0 0.491244 -1.405018 0.901619 16 6 0 -3.943549 -0.806931 0.481707 17 6 0 -3.462571 -0.241770 -1.769052 18 6 0 2.661153 -0.982117 1.075927 19 6 0 -5.285277 -0.990310 0.196344 20 6 0 -4.800091 -0.414725 -2.108409 21 6 0 -3.217834 2.521865 1.305896 22 6 0 2.420423 -1.295772 2.385097 23 6 0 -5.689199 -0.786128 -1.113546 24 6 0 3.955860 -0.574552 0.496967 25 6 0 -2.811140 3.643518 -0.410684 26 6 0 5.153798 -0.716018 1.208630 27 6 0 3.992449 -0.032063 -0.793262 28 6 0 6.358913 -0.316829 0.653478 29 6 0 5.192143 0.368620 -1.360022 30 6 0 6.381059 0.228548 -0.635527 31 6 0 7.626874 0.641450 -1.216326 32 1 0 -1.528722 -1.993770 1.067608 33 1 0 -0.318356 1.086973 1.118136 34 1 0 -1.739535 0.428062 1.959662 35 1 0 -0.161941 -2.174438 -1.662441 36 1 0 -1.816148 -2.710426 -1.301762 37 1 0 -0.436169 -3.522860 -0.542109 38 1 0 -1.004855 1.190387 -1.353796 39 1 0 -2.746881 0.041798 -2.530785 40 1 0 -5.984961 -1.279886 0.969791 41 1 0 -5.149799 -0.266061 -3.122650 42 1 0 -3.629347 2.107658 2.214823 43 1 0 3.105726 -1.302264 3.219617 44 1 0 -2.879100 4.391466 -1.187323 45 1 0 5.154680 -1.151943 2.201351 46 1 0 3.066476 0.073644 -1.345842 47 1 0 7.281589 -0.431215 1.210707 48 1 0 5.211723 0.790113 -2.358548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455945 0.000000 3 F 8.761176 4.676704 0.000000 4 O 4.594574 4.266409 6.292201 0.000000 5 N 5.073325 3.505015 6.081281 2.959672 0.000000 6 N 2.560253 5.330958 8.703520 3.090212 4.817651 7 N 5.958999 4.642003 6.397635 2.828883 1.353356 8 N 7.160161 4.706843 5.963954 4.774905 2.188657 9 N 9.348920 12.820914 15.739197 9.481283 11.073423 10 C 3.849860 2.891805 5.669431 1.406682 2.467674 11 C 2.834365 3.106828 6.372233 2.391647 3.829838 12 C 3.662511 2.942000 6.369085 2.407195 1.449693 13 C 5.016749 2.369807 4.133654 2.419334 2.853763 14 C 3.921549 4.109365 6.391823 2.825407 5.019228 15 C 1.745072 4.156452 7.839855 3.010475 4.314833 16 C 5.240034 1.352243 3.588419 3.734194 3.367627 17 C 6.251810 3.613503 3.610555 2.745313 3.611862 18 C 2.534481 6.254266 9.962556 4.357080 5.662852 19 C 6.549401 2.333270 2.343822 4.864441 4.392992 20 C 7.402279 4.108080 2.353860 4.133235 4.584512 21 C 5.943958 3.570915 5.805691 4.190238 1.340546 22 C 1.715448 6.015249 10.150114 5.104690 5.871323 23 C 7.502636 3.587401 1.341181 4.989041 4.887598 24 C 3.981796 7.629054 11.112938 5.142946 6.616189 25 C 7.096791 5.183710 6.292199 4.035622 2.088811 26 C 4.706143 8.731433 12.421246 6.523424 7.793514 27 C 4.969096 8.027602 11.033199 4.832020 6.626929 28 C 6.080298 9.999643 13.518075 7.439471 8.801699 29 C 6.287587 9.388745 12.248368 6.003854 7.783347 30 C 6.760149 10.295552 13.440480 7.217296 8.797961 31 C 8.191298 11.688397 14.699575 8.445875 10.037297 32 H 2.775672 2.359998 6.084035 3.304411 4.073196 33 H 3.333664 3.906842 7.419034 2.567266 2.075163 34 H 3.346150 2.320795 6.390046 3.352675 2.059776 35 H 4.388836 4.961102 6.934342 2.535241 5.203897 36 H 4.787968 3.914631 5.458672 3.120408 5.149507 37 H 3.828899 4.624318 7.087179 3.850884 5.928279 38 H 5.205549 4.585525 6.353476 0.972442 2.491548 39 H 6.456475 4.491613 4.493330 2.327808 3.847303 40 H 6.957545 2.570403 2.608528 5.835976 5.083052 41 H 8.354169 5.190970 2.597650 4.751967 5.390272 42 H 5.824948 3.144994 5.817493 4.845266 2.127908 43 H 2.451930 6.825212 11.110035 6.143957 6.686479 44 H 8.042447 6.185744 6.746015 4.636753 3.129610 45 H 4.440073 8.722347 12.668442 7.033536 8.080903 46 H 4.898246 7.393757 10.103582 3.880696 5.914875 47 H 6.780909 10.866025 14.515444 8.485578 9.735241 48 H 7.108511 9.851794 12.356211 6.145730 8.048955 6 7 8 9 10 6 N 0.000000 7 N 5.136160 0.000000 8 N 6.987231 2.255436 0.000000 9 N 7.611841 10.710789 12.790099 0.000000 10 C 3.203589 2.982270 4.422294 10.334550 0.000000 11 C 2.491326 4.472792 5.862263 10.045024 1.558142 12 C 3.557167 2.429998 3.603671 10.363681 1.549016 13 C 4.651132 3.361054 4.197022 11.777156 1.535877 14 C 3.033432 5.409674 6.921705 10.123774 2.553223 15 C 1.297403 4.932044 6.490375 8.869084 2.546728 16 C 5.510852 4.203681 4.380964 12.886479 2.574269 17 C 5.471470 3.643368 4.503199 12.157623 2.548095 18 C 1.379287 6.031795 7.811564 6.865144 4.410979 19 C 6.842875 5.097161 4.849051 14.182518 3.864221 20 C 6.811069 4.632608 4.958438 13.512121 3.842360 21 C 6.056104 2.199821 1.323566 12.320649 3.531881 22 C 2.314094 6.503333 7.991202 7.767561 4.790648 23 C 7.378614 5.250714 5.099984 14.442140 4.328258 24 C 2.457862 6.746024 8.682509 5.389705 5.515923 25 C 6.446696 1.321914 1.355365 11.820606 4.084124 26 C 3.736777 7.975922 9.829260 4.832006 6.817665 27 C 2.839365 6.478630 8.588242 4.832466 5.548449 28 C 4.874181 8.824995 10.759038 3.509515 7.911175 29 C 4.222305 7.493060 9.633816 3.509782 6.842407 30 C 5.069103 8.610622 10.670864 2.595229 7.922832 31 C 6.470157 9.742748 11.819546 1.160003 9.244346 32 H 3.328079 4.960499 5.973638 10.939473 2.140761 33 H 2.972983 2.718903 4.200606 9.381498 2.164613 34 H 3.996438 3.304919 3.917754 11.008709 2.197800 35 H 2.807562 5.338700 7.108120 9.342700 2.829031 36 H 4.067759 5.514381 6.822778 11.087510 2.770918 37 H 3.273165 6.414059 7.879372 10.188524 3.499885 38 H 3.763844 1.997510 4.086653 9.646618 1.934960 39 H 5.240503 3.540221 4.822211 11.450017 2.713088 40 H 7.579591 5.919737 5.376211 15.028076 4.725726 41 H 7.549003 5.216127 5.560295 13.913674 4.711002 42 H 6.381943 3.227534 2.152595 12.918085 3.921997 43 H 3.356740 7.350732 8.739229 7.733630 5.806629 44 H 7.167487 2.100929 2.150042 12.019149 4.923313 45 H 4.092977 8.427233 10.133398 5.633743 7.124371 46 H 2.469107 5.670927 7.844918 5.650010 4.747376 47 H 5.837205 9.802698 11.677498 3.492349 8.898425 48 H 4.854019 7.583321 9.778208 3.492389 7.156137 11 12 13 14 15 11 C 0.000000 12 C 2.550011 0.000000 13 C 2.526476 2.528227 0.000000 14 C 1.531989 3.910976 3.071498 0.000000 15 C 1.507464 2.903500 3.871207 2.494953 0.000000 16 C 3.166607 3.089146 1.393809 3.831842 4.494599 17 C 3.566748 3.638113 1.394841 3.624618 4.911036 18 C 3.672653 4.417185 5.889803 4.292641 2.217597 19 C 4.447511 4.388591 2.448975 4.854066 5.834174 20 C 4.744353 4.797787 2.438478 4.684448 6.167590 21 C 4.826998 2.528514 3.451100 6.028045 5.416743 22 C 3.915124 4.553756 6.182705 4.770481 2.436057 23 C 5.075218 5.073565 2.792482 5.187230 6.530067 24 C 4.940586 5.530733 7.019787 5.351154 3.585664 25 C 5.611475 3.474633 4.078086 6.530134 6.173783 26 C 6.160877 6.706325 8.325190 6.590737 4.723176 27 C 5.223799 5.723354 7.007070 5.435052 4.125054 28 C 7.354304 7.821646 9.422356 7.674912 5.972879 29 C 6.585236 6.993723 8.274951 6.703014 5.509924 30 C 7.537528 7.947699 9.401401 7.724591 6.302482 31 C 8.918043 9.271911 10.702708 9.037997 7.719518 32 H 1.093398 2.818214 2.637480 2.149212 2.110555 33 H 2.843971 1.091628 3.462087 4.187071 2.629135 34 H 2.745229 1.089032 2.865099 4.222761 3.075062 35 H 2.167528 4.193028 3.535517 1.090558 2.755551 36 H 2.170902 4.244256 2.699398 1.092589 3.447178 37 H 2.163572 4.706108 4.015327 1.092496 2.725748 38 H 3.223459 2.423003 2.715434 3.782229 3.749845 39 H 3.754376 3.879574 2.130449 3.632251 4.935597 40 H 5.160279 5.068930 3.424248 5.634025 6.477773 41 H 5.625369 5.705567 3.422415 5.387740 7.022344 42 H 4.983606 2.864143 3.746946 6.264692 5.571594 43 H 4.949820 5.423876 7.182541 5.813721 3.495596 44 H 6.467071 4.457678 4.876178 7.254373 7.022971 45 H 6.340921 6.920269 8.606817 6.867867 4.847782 46 H 4.579442 5.080617 6.146103 4.715846 3.724157 47 H 8.290164 8.745180 10.413574 8.632694 6.866776 48 H 7.051385 7.396087 8.510276 7.054349 6.142492 16 17 18 19 20 16 C 0.000000 17 C 2.369949 0.000000 18 C 6.633692 6.792791 0.000000 19 C 1.383942 2.783047 7.994966 0.000000 20 C 2.756119 1.390696 8.132164 2.424581 0.000000 21 C 3.505257 4.141603 6.847865 4.223837 4.773320 22 C 6.660480 7.278563 1.367573 8.016343 8.550067 23 C 2.364859 2.384090 8.634847 1.385877 1.384993 24 C 7.902841 7.763936 1.475659 9.255369 9.136750 25 C 4.678162 4.167131 7.317958 5.287930 4.827788 26 C 9.126796 9.128708 2.510318 10.491628 10.496353 27 C 8.075025 7.521533 2.483711 9.379433 8.898584 28 C 10.315543 10.116118 3.780807 11.672606 11.496129 29 C 9.393335 8.685848 3.763541 10.679199 10.050793 30 C 10.436377 9.919835 4.269951 11.759295 11.296074 31 C 11.783710 11.138284 5.705154 13.091293 12.503631 32 H 2.753771 3.854337 4.310286 3.984688 4.825175 33 H 4.139315 4.470737 3.627725 5.462152 5.722904 34 H 2.926984 4.161830 4.704853 4.206347 5.160087 35 H 4.557193 3.826321 4.109763 5.577259 4.980754 36 H 3.365990 3.003886 5.355995 4.151865 3.850303 37 H 4.552601 4.629260 4.320512 5.520233 5.581900 38 H 3.999284 2.874696 4.905400 5.047810 4.189229 39 H 3.350740 1.082987 6.580547 3.865997 2.145340 40 H 2.151576 3.865410 8.651892 1.082419 3.409947 41 H 3.839136 2.163228 8.896727 3.399796 1.083088 42 H 3.405472 4.628054 7.100295 4.051391 5.140369 43 H 7.578508 8.315888 2.212589 8.924485 9.574839 44 H 5.562557 4.705924 8.043140 6.055390 5.257194 45 H 9.265742 9.531502 2.741003 10.631975 10.872671 46 H 7.297657 6.550347 2.672804 8.559330 7.918516 47 H 11.255058 11.151315 4.655114 12.620129 12.529317 48 H 9.717849 8.755322 4.630532 10.949173 10.087151 21 22 23 24 25 21 C 0.000000 22 C 6.894125 0.000000 23 C 4.785829 8.846818 0.000000 24 C 7.855192 2.538259 9.780883 0.000000 25 C 2.090491 7.718952 5.329071 8.025475 0.000000 26 C 8.976501 3.031754 11.089094 1.400547 9.223231 27 C 7.932036 3.764332 9.716249 1.400116 7.742422 28 C 10.009891 4.412317 12.186042 2.421896 10.045231 29 C 9.081370 4.947580 10.945217 2.422060 8.699353 30 C 10.058189 5.209065 12.122260 2.794477 9.808624 31 C 11.291823 6.620440 13.392772 4.229703 10.890988 32 H 4.827094 4.221223 4.850298 5.693896 5.967325 33 H 3.240546 3.844941 6.110225 4.627682 3.884223 34 H 2.645144 4.523035 5.149631 5.965084 4.135945 35 H 6.340723 4.880904 5.725318 4.917211 6.514120 36 H 6.011778 5.791606 4.328842 6.411978 6.492814 37 H 6.905901 4.657100 5.950677 5.390930 7.550810 38 H 3.707300 5.647374 5.089932 5.581132 3.189040 39 H 4.592673 7.256446 3.369163 7.380644 4.179873 40 H 4.714156 8.523721 2.161380 9.977023 6.018202 41 H 5.578265 9.418271 2.144276 9.803562 5.301782 42 H 1.080304 6.943489 4.867753 8.226825 3.149859 43 H 7.633721 1.079864 9.818014 2.943657 8.523448 44 H 3.134692 8.555221 5.891484 8.614804 1.080377 45 H 9.186822 2.744197 11.345134 2.162284 9.657819 46 H 7.246934 4.026486 8.800853 2.146417 6.940094 47 H 10.907228 5.075194 13.182164 3.404474 11.004342 48 H 9.353317 5.885953 11.084433 3.404918 8.735126 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385586 2.788244 0.000000 29 C 2.788527 1.386011 2.425979 0.000000 30 C 2.408172 2.407957 1.399807 1.399298 0.000000 31 C 3.720113 3.720437 2.454016 2.454181 1.435225 32 H 6.805043 6.147720 8.074555 7.526240 8.390710 33 H 5.762243 4.846517 6.839042 6.084645 6.978137 34 H 7.027874 6.375417 8.236859 7.685830 8.527535 35 H 6.215072 4.754387 7.164896 5.935049 7.045548 36 H 7.672019 6.416541 8.739788 7.655067 8.733592 37 H 6.495474 5.644590 7.607970 6.891334 7.781799 38 H 6.937537 5.175098 7.779842 6.251250 7.482832 39 H 8.773724 6.960101 9.653167 8.031537 9.324493 40 H 11.155580 10.208533 12.385426 11.535738 12.560688 41 H 11.185998 9.437240 12.112480 10.510254 11.806401 42 H 9.280582 8.468693 10.396215 9.675869 10.576567 43 H 2.929565 4.301499 4.259035 5.302649 5.285199 44 H 9.816030 8.181753 10.530787 9.019871 10.167837 45 H 1.084216 3.401855 2.131549 3.872581 3.384913 46 H 3.392021 1.083487 3.871678 2.146082 3.393376 47 H 2.146768 3.872164 1.083936 3.407956 2.157503 48 H 3.872538 2.147725 3.407883 1.084018 2.156734 31 32 33 34 35 31 C 0.000000 32 H 9.797229 0.000000 33 H 8.293063 3.310365 0.000000 34 H 9.892525 2.589493 1.778223 0.000000 35 H 8.294208 3.058414 4.288691 4.730902 0.000000 36 H 10.020631 2.492012 4.745474 4.526904 1.775887 37 H 9.099930 2.474465 4.901107 4.854627 1.774426 38 H 8.650259 4.034414 2.567572 3.478491 3.482501 39 H 10.473881 4.309974 4.506079 4.618230 3.513921 40 H 13.919508 4.514119 6.142836 4.681941 6.452630 41 H 12.949943 5.801330 6.569460 6.159675 5.536501 42 H 11.858544 4.748730 3.634168 2.541169 6.737390 43 H 6.625436 5.156301 4.674293 5.296987 5.939093 44 H 11.155221 6.905033 4.774121 5.187552 7.121783 45 H 4.583505 6.830953 6.011674 7.077078 6.651379 46 H 4.597435 5.587020 4.307565 5.843775 3.946743 47 H 2.675878 8.948946 7.750654 9.092853 8.167003 48 H 2.675766 8.057428 6.538902 8.191337 6.176519 36 37 38 39 40 36 H 0.000000 37 H 1.772417 0.000000 38 H 3.984626 4.816320 0.000000 39 H 3.154599 4.690523 2.395665 0.000000 40 H 4.958367 6.172995 6.025177 4.948337 0.000000 41 H 4.517054 6.283648 4.736100 2.493812 4.298070 42 H 6.234420 7.035609 4.523758 5.250458 4.309812 43 H 6.830127 5.623758 6.635232 8.314243 9.364978 44 H 7.181910 8.307874 3.713141 4.554337 6.816433 45 H 7.955697 6.663739 7.487687 9.287238 11.208244 46 H 5.620765 5.084226 4.221720 5.932978 9.440483 47 H 9.709589 8.496730 8.824479 10.714136 13.295851 48 H 7.922218 7.334840 6.309960 7.995562 11.862903 41 42 43 44 45 41 H 0.000000 42 H 6.036136 0.000000 43 H 10.461920 7.615667 0.000000 44 H 5.531196 4.165723 9.362576 0.000000 45 H 11.632371 9.369328 2.292963 10.332189 0.000000 46 H 8.413063 7.851726 4.768447 7.349734 4.294791 47 H 13.166042 11.247340 4.715112 11.499931 2.454499 48 H 10.443203 10.040725 6.318955 8.933248 4.956562 46 47 48 46 H 0.000000 47 H 4.955603 0.000000 48 H 2.478101 4.302972 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833191 0.0626609 0.0596776 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9807826759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9386445028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000186 -0.000063 -0.000669 Rot= 1.000000 0.000003 0.000051 0.000010 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1297 820. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3679 2955. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99608941 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008914 0.000012505 -0.000056641 2 9 0.000013638 0.000027643 0.000013447 3 9 0.000047723 0.000023936 0.000020844 4 8 0.000029994 0.000258250 -0.000016715 5 7 0.000002568 -0.000051150 0.000096947 6 7 -0.000038096 -0.000087340 0.000077460 7 7 -0.000163314 0.000000644 -0.000045024 8 7 0.000294294 -0.000200670 -0.000053065 9 7 -0.000017062 -0.000007078 0.000012337 10 6 0.000010573 0.000025486 0.000026803 11 6 0.000002269 -0.000070330 0.000021818 12 6 -0.000036700 0.000019781 0.000090150 13 6 -0.000051000 -0.000010485 -0.000045479 14 6 -0.000008886 -0.000097104 -0.000068188 15 6 -0.000088290 0.000099024 0.000029878 16 6 -0.000044370 -0.000024274 0.000028025 17 6 -0.000022590 0.000047385 -0.000026962 18 6 -0.000035041 0.000003315 0.000053207 19 6 0.000077052 0.000013785 0.000060822 20 6 0.000002767 -0.000011707 0.000015607 21 6 -0.000096626 -0.000204154 0.000268982 22 6 0.000075050 0.000015777 0.000010195 23 6 -0.000061613 -0.000023704 -0.000080137 24 6 0.000078210 -0.000052616 0.000066901 25 6 0.000080487 0.000314167 -0.000294421 26 6 0.000067747 0.000000115 0.000011880 27 6 0.000031215 0.000111248 -0.000186259 28 6 -0.000060330 -0.000051623 0.000095051 29 6 -0.000054797 -0.000022272 0.000011403 30 6 0.000001616 0.000024929 -0.000068628 31 6 -0.000020886 0.000008115 -0.000005188 32 1 0.000004379 0.000009098 -0.000003999 33 1 0.000021481 -0.000014140 0.000032719 34 1 -0.000005046 -0.000001529 -0.000012885 35 1 0.000005070 0.000004308 0.000002052 36 1 0.000037597 -0.000022926 -0.000000632 37 1 -0.000002259 0.000010646 -0.000020372 38 1 -0.000076531 -0.000078780 -0.000057805 39 1 -0.000039577 0.000004054 0.000013493 40 1 -0.000013336 -0.000005716 0.000001457 41 1 -0.000011414 0.000004610 -0.000014596 42 1 -0.000006816 -0.000025096 0.000022692 43 1 0.000043676 -0.000003882 -0.000011088 44 1 0.000008799 0.000021521 -0.000034491 45 1 -0.000009531 -0.000009666 0.000018568 46 1 0.000038112 0.000005106 0.000009361 47 1 0.000009024 -0.000008172 0.000019346 48 1 -0.000010316 0.000018966 -0.000028871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314167 RMS 0.000074124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342248 RMS 0.000061775 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.50D-06 DEPred=-1.08D-05 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 4.2426D-01 1.1883D-01 Trust test= 5.09D-01 RLast= 3.96D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00337 0.00422 0.00682 0.00691 0.00850 Eigenvalues --- 0.00853 0.01088 0.01246 0.01462 0.01610 Eigenvalues --- 0.01669 0.01706 0.01727 0.01793 0.01868 Eigenvalues --- 0.02001 0.02090 0.02105 0.02154 0.02160 Eigenvalues --- 0.02181 0.02189 0.02190 0.02198 0.02205 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02280 0.02291 0.02369 0.02447 0.02493 Eigenvalues --- 0.02560 0.02582 0.02698 0.03807 0.04864 Eigenvalues --- 0.04924 0.05317 0.05470 0.05604 0.05664 Eigenvalues --- 0.05885 0.06742 0.07404 0.09168 0.12671 Eigenvalues --- 0.14130 0.15710 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16044 0.16139 0.16890 Eigenvalues --- 0.17426 0.18874 0.19981 0.21753 0.22233 Eigenvalues --- 0.22433 0.22541 0.22984 0.23452 0.23753 Eigenvalues --- 0.24059 0.24335 0.24539 0.24834 0.24969 Eigenvalues --- 0.24999 0.24999 0.25000 0.25213 0.25662 Eigenvalues --- 0.26687 0.27543 0.28404 0.29042 0.29486 Eigenvalues --- 0.29871 0.31412 0.32594 0.33279 0.34382 Eigenvalues --- 0.34514 0.34530 0.34611 0.34838 0.35151 Eigenvalues --- 0.35217 0.35358 0.35486 0.35491 0.35571 Eigenvalues --- 0.35618 0.35691 0.35723 0.35934 0.36021 Eigenvalues --- 0.36276 0.38762 0.40009 0.41928 0.42520 Eigenvalues --- 0.43029 0.43155 0.44289 0.45417 0.46203 Eigenvalues --- 0.46591 0.46813 0.47181 0.47513 0.47647 Eigenvalues --- 0.47799 0.48180 0.48355 0.49483 0.51952 Eigenvalues --- 0.52825 0.53236 0.54862 0.56228 0.60519 Eigenvalues --- 0.61877 0.65107 1.27765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.13382909D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64796 0.35576 0.13110 -0.11321 -0.03742 RFO-DIIS coefs: 0.01582 Iteration 1 RMS(Cart)= 0.00838853 RMS(Int)= 0.00000691 Iteration 2 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29771 -0.00000 -0.00000 -0.00010 -0.00010 3.29761 R2 3.24173 0.00005 -0.00008 0.00016 0.00008 3.24181 R3 2.55537 0.00001 -0.00001 -0.00001 -0.00002 2.55535 R4 2.53446 -0.00005 0.00004 -0.00005 -0.00001 2.53446 R5 2.65824 0.00010 -0.00013 0.00028 0.00016 2.65840 R6 1.83765 -0.00006 -0.00004 0.00004 0.00001 1.83765 R7 2.55747 0.00022 -0.00025 0.00051 0.00026 2.55773 R8 2.73952 -0.00016 -0.00004 -0.00003 -0.00007 2.73945 R9 2.53326 -0.00011 0.00011 -0.00025 -0.00014 2.53312 R10 2.45174 -0.00001 0.00002 -0.00001 0.00001 2.45174 R11 2.60647 0.00006 -0.00006 0.00008 0.00002 2.60649 R12 2.49805 -0.00009 0.00004 -0.00010 -0.00006 2.49800 R13 2.50118 0.00010 -0.00014 0.00027 0.00013 2.50131 R14 2.56127 0.00009 -0.00001 0.00002 0.00001 2.56128 R15 2.19209 -0.00002 0.00001 -0.00004 -0.00002 2.19206 R16 2.94446 0.00012 -0.00044 0.00065 0.00021 2.94467 R17 2.92722 -0.00006 -0.00013 0.00007 -0.00006 2.92716 R18 2.90239 0.00010 0.00018 -0.00014 0.00004 2.90243 R19 2.89504 0.00013 -0.00000 0.00018 0.00017 2.89521 R20 2.84869 0.00004 -0.00016 0.00026 0.00010 2.84879 R21 2.06622 -0.00001 -0.00001 0.00004 0.00003 2.06625 R22 2.06288 0.00002 0.00003 -0.00001 0.00002 2.06290 R23 2.05797 -0.00001 -0.00000 0.00000 -0.00000 2.05797 R24 2.63392 0.00002 0.00008 -0.00007 0.00002 2.63394 R25 2.63587 0.00005 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06086 0.00000 0.00007 -0.00010 -0.00003 2.06083 R27 2.06469 -0.00003 -0.00004 0.00002 -0.00002 2.06468 R28 2.06452 -0.00001 0.00000 -0.00001 -0.00001 2.06451 R29 2.61527 -0.00005 0.00003 -0.00006 -0.00003 2.61524 R30 2.62804 0.00001 -0.00001 0.00005 0.00004 2.62807 R31 2.04655 -0.00003 -0.00000 -0.00003 -0.00004 2.04651 R32 2.58434 -0.00005 0.00004 -0.00008 -0.00004 2.58430 R33 2.78859 0.00006 -0.00005 0.00011 0.00006 2.78865 R34 2.61893 0.00006 -0.00005 0.00010 0.00004 2.61897 R35 2.04548 0.00001 -0.00001 0.00001 0.00001 2.04548 R36 2.61726 -0.00001 -0.00002 -0.00001 -0.00004 2.61722 R37 2.04674 0.00002 -0.00001 0.00002 0.00001 2.04675 R38 2.04148 0.00003 -0.00004 0.00009 0.00005 2.04153 R39 2.04065 0.00002 -0.00002 0.00004 0.00002 2.04067 R40 2.64665 0.00001 0.00002 -0.00003 -0.00002 2.64663 R41 2.64584 0.00017 -0.00009 0.00020 0.00011 2.64595 R42 2.04162 0.00004 -0.00006 0.00013 0.00007 2.04169 R43 2.61838 -0.00008 0.00005 -0.00012 -0.00008 2.61830 R44 2.04887 0.00002 -0.00003 0.00008 0.00005 2.04892 R45 2.61918 -0.00008 0.00003 -0.00008 -0.00004 2.61914 R46 2.04749 -0.00004 0.00002 -0.00005 -0.00003 2.04746 R47 2.64525 0.00011 -0.00004 0.00012 0.00007 2.64532 R48 2.04834 0.00002 -0.00001 0.00004 0.00003 2.04837 R49 2.64429 0.00002 -0.00000 -0.00000 -0.00000 2.64429 R50 2.04850 0.00003 -0.00002 0.00006 0.00004 2.04853 R51 2.71218 -0.00004 0.00001 -0.00001 -0.00000 2.71218 A1 1.56183 0.00006 -0.00011 0.00026 0.00015 1.56198 A2 1.87508 0.00000 -0.00039 0.00055 0.00016 1.87524 A3 2.09727 -0.00013 -0.00030 0.00033 0.00004 2.09731 A4 1.91095 0.00007 0.00015 -0.00015 0.00000 1.91095 A5 2.26770 0.00006 0.00005 -0.00006 -0.00001 2.26769 A6 1.95216 0.00006 -0.00015 0.00027 0.00013 1.95229 A7 1.79173 0.00015 -0.00059 0.00107 0.00048 1.79221 A8 1.79032 0.00034 -0.00072 0.00152 0.00080 1.79112 A9 1.87509 0.00011 -0.00044 0.00091 0.00046 1.87555 A10 1.90182 -0.00004 -0.00040 0.00036 -0.00004 1.90178 A11 1.92915 -0.00003 0.00009 0.00006 0.00015 1.92930 A12 1.92523 -0.00011 -0.00032 0.00009 -0.00024 1.92499 A13 1.91084 0.00003 0.00054 -0.00055 -0.00001 1.91084 A14 1.92124 0.00004 0.00050 -0.00082 -0.00032 1.92092 A15 1.94479 0.00010 0.00017 0.00011 0.00028 1.94507 A16 1.96070 -0.00008 -0.00060 0.00063 0.00003 1.96072 A17 1.85627 -0.00002 0.00006 -0.00016 -0.00010 1.85616 A18 1.92577 0.00001 -0.00011 0.00026 0.00015 1.92592 A19 1.89796 -0.00001 0.00040 -0.00043 -0.00003 1.89793 A20 1.87470 -0.00001 0.00012 -0.00050 -0.00037 1.87433 A21 1.93228 -0.00016 -0.00023 0.00010 -0.00013 1.93215 A22 1.89660 0.00000 -0.00013 0.00008 -0.00004 1.89656 A23 1.87809 0.00010 0.00036 -0.00027 0.00009 1.87817 A24 1.90035 0.00003 -0.00015 0.00015 -0.00000 1.90035 A25 1.94871 0.00004 0.00020 -0.00014 0.00006 1.94877 A26 1.90702 -0.00003 -0.00005 0.00007 0.00002 1.90704 A27 2.14492 -0.00015 0.00029 -0.00067 -0.00038 2.14453 A28 2.10683 0.00015 -0.00019 0.00051 0.00033 2.10716 A29 2.03142 -0.00000 -0.00010 0.00015 0.00006 2.03148 A30 1.92593 -0.00002 0.00006 -0.00016 -0.00010 1.92583 A31 1.92849 0.00004 0.00003 0.00009 0.00012 1.92861 A32 1.91847 0.00001 -0.00001 0.00005 0.00004 1.91851 A33 1.90013 -0.00001 -0.00003 0.00004 0.00001 1.90014 A34 1.89795 -0.00001 -0.00005 0.00002 -0.00004 1.89791 A35 1.89221 -0.00002 -0.00000 -0.00003 -0.00004 1.89217 A36 1.98596 -0.00008 0.00016 -0.00032 -0.00016 1.98580 A37 2.11321 0.00001 -0.00014 0.00017 0.00003 2.11324 A38 2.18398 0.00007 -0.00002 0.00014 0.00013 2.18410 A39 2.08217 -0.00002 0.00016 -0.00022 -0.00007 2.08210 A40 2.04236 0.00002 -0.00019 0.00029 0.00011 2.04246 A41 2.15864 0.00001 0.00003 -0.00007 -0.00004 2.15860 A42 2.13255 -0.00001 0.00006 -0.00010 -0.00003 2.13252 A43 2.06024 0.00002 0.00003 0.00005 0.00008 2.06033 A44 2.09037 -0.00002 -0.00010 0.00005 -0.00005 2.09032 A45 2.00362 0.00000 0.00003 -0.00001 0.00002 2.00364 A46 2.07345 0.00010 -0.00013 0.00030 0.00017 2.07362 A47 2.20604 -0.00010 0.00009 -0.00027 -0.00018 2.20585 A48 2.04647 0.00000 0.00001 -0.00000 0.00001 2.04647 A49 2.11157 0.00001 -0.00001 0.00003 0.00002 2.11159 A50 2.12515 -0.00001 -0.00000 -0.00002 -0.00003 2.12512 A51 2.06630 -0.00000 0.00000 -0.00001 -0.00001 2.06630 A52 2.11996 0.00001 -0.00002 0.00003 0.00001 2.11997 A53 2.09692 -0.00000 0.00002 -0.00001 0.00000 2.09692 A54 1.92816 -0.00025 0.00033 -0.00081 -0.00048 1.92768 A55 2.14116 0.00012 -0.00009 0.00035 0.00026 2.14142 A56 2.21384 0.00014 -0.00024 0.00047 0.00023 2.21407 A57 1.92118 -0.00005 0.00007 -0.00020 -0.00013 1.92105 A58 2.11025 0.00006 -0.00012 0.00029 0.00018 2.11043 A59 2.25166 -0.00001 0.00005 -0.00010 -0.00005 2.25162 A60 2.06830 -0.00001 0.00001 -0.00004 -0.00003 2.06827 A61 2.08391 0.00000 -0.00000 0.00001 0.00001 2.08392 A62 2.13098 0.00000 -0.00001 0.00003 0.00002 2.13100 A63 2.12139 -0.00011 0.00013 -0.00031 -0.00018 2.12121 A64 2.08459 0.00008 -0.00010 0.00023 0.00013 2.08472 A65 2.07720 0.00003 -0.00003 0.00008 0.00005 2.07725 A66 2.00348 -0.00031 0.00081 -0.00162 -0.00081 2.00267 A67 2.12337 0.00014 -0.00038 0.00074 0.00036 2.12373 A68 2.15632 0.00017 -0.00043 0.00087 0.00045 2.15677 A69 2.10742 -0.00002 0.00002 -0.00005 -0.00003 2.10739 A70 2.10199 0.00000 0.00002 -0.00005 -0.00003 2.10196 A71 2.07371 0.00002 -0.00004 0.00010 0.00006 2.07377 A72 2.10767 -0.00002 0.00003 -0.00007 -0.00005 2.10762 A73 2.07766 0.00002 -0.00002 0.00005 0.00004 2.07770 A74 2.09785 -0.00000 -0.00001 0.00002 0.00001 2.09786 A75 2.08858 -0.00001 -0.00000 0.00002 0.00001 2.08859 A76 2.09900 -0.00001 0.00001 -0.00003 -0.00002 2.09898 A77 2.09559 0.00002 -0.00001 0.00001 0.00001 2.09560 A78 2.08838 -0.00002 0.00001 -0.00001 -0.00000 2.08838 A79 2.09984 0.00000 -0.00000 -0.00001 -0.00001 2.09982 A80 2.09497 0.00002 -0.00000 0.00001 0.00001 2.09498 A81 2.09709 0.00004 -0.00002 0.00003 0.00002 2.09710 A82 2.09262 -0.00002 0.00002 -0.00003 -0.00001 2.09261 A83 2.09347 -0.00003 0.00000 -0.00001 -0.00000 2.09347 A84 3.14173 -0.00001 -0.00041 0.00094 0.00053 3.14226 A85 3.14111 0.00000 -0.00004 0.00008 0.00004 3.14115 D1 0.00680 0.00000 0.00007 -0.00004 0.00003 0.00683 D2 3.13946 -0.00001 0.00039 -0.00087 -0.00048 3.13898 D3 -0.00534 0.00001 -0.00051 0.00078 0.00028 -0.00506 D4 3.12305 0.00000 -0.00016 0.00020 0.00004 3.12309 D5 -2.83938 -0.00001 0.00080 -0.00238 -0.00157 -2.84096 D6 -0.75354 -0.00010 -0.00006 -0.00155 -0.00161 -0.75515 D7 1.35986 -0.00009 0.00036 -0.00230 -0.00193 1.35792 D8 3.03427 0.00005 0.00030 0.00051 0.00081 3.03508 D9 0.00947 0.00005 0.00101 -0.00043 0.00057 0.01004 D10 -1.03060 0.00004 0.00086 -0.00000 0.00086 -1.02975 D11 1.05564 -0.00001 0.00045 0.00030 0.00075 1.05639 D12 3.11864 0.00001 0.00052 0.00028 0.00080 3.11945 D13 1.96724 0.00004 -0.00002 0.00116 0.00115 1.96839 D14 -2.22970 -0.00001 -0.00042 0.00146 0.00104 -2.22865 D15 -0.16670 0.00001 -0.00035 0.00145 0.00110 -0.16560 D16 -0.01575 -0.00004 -0.00103 0.00056 -0.00047 -0.01622 D17 3.13246 -0.00002 -0.00045 0.00033 -0.00012 3.13233 D18 -3.02558 -0.00003 -0.00020 -0.00054 -0.00074 -3.02632 D19 0.12263 -0.00000 0.00038 -0.00077 -0.00040 0.12223 D20 -0.00618 -0.00001 0.00038 -0.00072 -0.00034 -0.00652 D21 -3.13842 0.00001 0.00006 0.00015 0.00020 -3.13822 D22 0.00194 0.00001 -0.00081 0.00137 0.00057 0.00250 D23 -3.12719 0.00001 -0.00019 0.00043 0.00024 -3.12694 D24 -0.00039 -0.00004 -0.00070 0.00020 -0.00050 -0.00090 D25 3.13528 -0.00001 -0.00027 0.00020 -0.00007 3.13521 D26 0.01434 0.00002 0.00054 -0.00039 0.00015 0.01449 D27 -3.13421 -0.00001 -0.00006 -0.00015 -0.00021 -3.13442 D28 -0.00864 0.00001 0.00012 0.00011 0.00023 -0.00841 D29 3.13900 -0.00002 -0.00032 0.00011 -0.00021 3.13879 D30 -0.92622 0.00000 0.00542 0.00021 0.00564 -0.92058 D31 1.24495 0.00004 0.00495 0.00113 0.00608 1.25103 D32 -2.99194 -0.00003 0.00481 0.00077 0.00558 -2.98636 D33 -2.99705 0.00005 0.00634 -0.00081 0.00554 -2.99151 D34 -0.82588 0.00008 0.00587 0.00011 0.00598 -0.81990 D35 1.22041 0.00002 0.00573 -0.00025 0.00548 1.22589 D36 1.16939 0.00005 0.00558 0.00051 0.00609 1.17548 D37 -2.94262 0.00008 0.00511 0.00142 0.00653 -2.93609 D38 -0.89633 0.00002 0.00496 0.00107 0.00603 -0.89030 D39 1.23358 -0.00012 -0.00341 -0.00042 -0.00383 1.22975 D40 -0.85041 -0.00005 -0.00301 -0.00068 -0.00370 -0.85411 D41 -2.95749 -0.00006 -0.00298 -0.00078 -0.00376 -2.96125 D42 -2.99518 -0.00007 -0.00437 0.00095 -0.00342 -2.99860 D43 1.20401 0.00000 -0.00398 0.00069 -0.00329 1.20072 D44 -0.90306 -0.00002 -0.00394 0.00058 -0.00336 -0.90642 D45 -0.88464 -0.00008 -0.00358 -0.00021 -0.00379 -0.88843 D46 -2.96863 -0.00001 -0.00318 -0.00047 -0.00366 -2.97229 D47 1.20748 -0.00003 -0.00315 -0.00058 -0.00372 1.20375 D48 -3.07285 0.00007 -0.00002 0.00069 0.00067 -3.07218 D49 0.06278 0.00006 0.00001 0.00028 0.00029 0.06307 D50 1.14812 -0.00007 0.00014 -0.00012 0.00001 1.14813 D51 -1.99943 -0.00008 0.00017 -0.00053 -0.00037 -1.99980 D52 -0.97103 0.00003 -0.00013 0.00064 0.00051 -0.97052 D53 2.16460 0.00001 -0.00010 0.00023 0.00013 2.16474 D54 1.11771 -0.00001 -0.00128 0.00121 -0.00007 1.11763 D55 -0.98463 -0.00002 -0.00130 0.00120 -0.00010 -0.98473 D56 -3.07231 -0.00002 -0.00131 0.00116 -0.00016 -3.07246 D57 -1.07298 0.00001 -0.00054 0.00010 -0.00043 -1.07342 D58 3.10787 0.00000 -0.00056 0.00010 -0.00046 3.10741 D59 1.02019 -0.00000 -0.00057 0.00005 -0.00052 1.01967 D60 -3.12495 0.00002 -0.00086 0.00081 -0.00005 -3.12500 D61 1.05591 0.00001 -0.00089 0.00080 -0.00008 1.05582 D62 -1.03177 0.00000 -0.00090 0.00076 -0.00014 -1.03191 D63 1.92827 -0.00005 -0.00072 0.00031 -0.00041 1.92786 D64 -1.22332 -0.00007 -0.00037 -0.00061 -0.00098 -1.22430 D65 -2.17327 0.00003 -0.00103 0.00113 0.00010 -2.17316 D66 0.95833 0.00002 -0.00067 0.00020 -0.00047 0.95786 D67 -0.10701 0.00002 -0.00053 0.00047 -0.00007 -0.10707 D68 3.02459 0.00001 -0.00018 -0.00046 -0.00064 3.02395 D69 -0.00432 0.00001 0.00019 -0.00025 -0.00007 -0.00438 D70 3.13113 -0.00000 -0.00001 -0.00015 -0.00015 3.13097 D71 -3.14019 0.00003 0.00016 0.00014 0.00030 -3.13989 D72 -0.00475 0.00001 -0.00003 0.00024 0.00021 -0.00454 D73 -3.13281 -0.00000 0.00005 -0.00003 0.00002 -3.13279 D74 0.01613 0.00000 0.00012 0.00003 0.00015 0.01628 D75 0.00320 -0.00002 0.00008 -0.00042 -0.00033 0.00286 D76 -3.13105 -0.00001 0.00015 -0.00036 -0.00021 -3.13126 D77 3.13839 -0.00001 -0.00022 0.00015 -0.00007 3.13832 D78 -0.00165 -0.00001 -0.00018 0.00011 -0.00007 -0.00172 D79 0.00281 0.00000 -0.00003 0.00005 0.00002 0.00284 D80 -3.13722 0.00000 0.00001 0.00001 0.00002 -3.13720 D81 0.00011 0.00001 -0.00007 0.00029 0.00022 0.00033 D82 -3.14088 0.00000 0.00004 0.00002 0.00006 -3.14083 D83 3.13423 0.00001 -0.00013 0.00023 0.00010 3.13433 D84 -0.00676 -0.00000 -0.00002 -0.00005 -0.00007 -0.00683 D85 0.00318 -0.00001 0.00084 -0.00138 -0.00053 0.00265 D86 -3.12383 -0.00001 0.00046 -0.00074 -0.00028 -3.12411 D87 3.13120 -0.00000 0.00017 -0.00034 -0.00017 3.13102 D88 0.00418 -0.00000 -0.00021 0.00029 0.00008 0.00426 D89 -2.93596 0.00001 -0.00051 0.00137 0.00086 -2.93510 D90 0.20667 0.00002 -0.00073 0.00201 0.00128 0.20795 D91 0.21970 0.00000 0.00019 0.00030 0.00049 0.22019 D92 -2.92086 0.00002 -0.00003 0.00094 0.00091 -2.91994 D93 -3.14146 0.00001 -0.00013 0.00034 0.00021 -3.14125 D94 0.00084 -0.00001 0.00005 -0.00020 -0.00015 0.00069 D95 -0.00144 0.00001 -0.00017 0.00038 0.00021 -0.00123 D96 3.14086 -0.00001 0.00001 -0.00016 -0.00014 3.14072 D97 3.14007 -0.00001 0.00018 -0.00051 -0.00033 3.13974 D98 -0.00223 0.00000 -0.00000 0.00003 0.00003 -0.00221 D99 -0.00211 -0.00001 0.00007 -0.00024 -0.00017 -0.00228 D100 3.13877 0.00001 -0.00011 0.00030 0.00019 3.13896 D101 -3.13153 0.00001 -0.00019 0.00053 0.00034 -3.13119 D102 0.02288 0.00001 -0.00013 0.00041 0.00027 0.02316 D103 0.00903 -0.00000 0.00003 -0.00011 -0.00008 0.00895 D104 -3.11974 -0.00001 0.00008 -0.00023 -0.00015 -3.11989 D105 3.13359 -0.00001 0.00018 -0.00050 -0.00032 3.13327 D106 -0.00554 -0.00001 0.00013 -0.00039 -0.00026 -0.00580 D107 -0.00700 0.00000 -0.00003 0.00012 0.00009 -0.00690 D108 3.13707 0.00001 -0.00008 0.00023 0.00015 3.13722 D109 -0.00507 0.00000 -0.00003 0.00007 0.00004 -0.00502 D110 -3.14008 -0.00000 0.00006 -0.00012 -0.00006 -3.14014 D111 3.12391 0.00001 -0.00008 0.00019 0.00011 3.12402 D112 -0.01110 0.00000 0.00001 -0.00000 0.00001 -0.01109 D113 0.00104 -0.00000 0.00003 -0.00009 -0.00007 0.00097 D114 -3.13880 0.00000 -0.00008 0.00016 0.00009 -3.13871 D115 3.14013 -0.00001 0.00009 -0.00021 -0.00012 3.14001 D116 0.00029 0.00000 -0.00002 0.00005 0.00003 0.00032 D117 -0.00103 -0.00000 0.00003 -0.00005 -0.00001 -0.00104 D118 -3.13963 -0.00001 0.00014 -0.00029 -0.00015 -3.13978 D119 3.13399 0.00000 -0.00006 0.00014 0.00009 3.13408 D120 -0.00461 -0.00000 0.00005 -0.00010 -0.00005 -0.00465 D121 0.00303 0.00000 -0.00003 0.00006 0.00002 0.00306 D122 -3.14155 0.00001 -0.00014 0.00030 0.00016 -3.14140 D123 -3.14031 -0.00001 0.00008 -0.00020 -0.00013 -3.14044 D124 -0.00171 0.00000 -0.00003 0.00004 0.00001 -0.00170 Item Value Threshold Converged? Maximum Force 0.000342 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.036843 0.000006 NO RMS Displacement 0.008389 0.000004 NO Predicted change in Energy=-3.032708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762307 -1.699910 2.595119 2 9 0 -3.548327 -1.003448 1.765595 3 9 0 -6.991891 -0.956607 -1.398521 4 8 0 -0.815392 0.239704 -1.265009 5 7 0 -2.120168 2.019126 0.703970 6 7 0 1.556441 -1.052064 0.249135 7 7 0 -1.848262 2.728492 -0.416212 8 7 0 -3.663447 3.568516 0.624815 9 7 0 8.634723 0.984301 -1.673173 10 6 0 -1.514351 -0.221098 -0.134477 11 6 0 -0.878201 -1.579750 0.286862 12 6 0 -1.367926 0.817196 1.005638 13 6 0 -2.998794 -0.431933 -0.467596 14 6 0 -0.817405 -2.558695 -0.890100 15 6 0 0.489728 -1.407419 0.896520 16 6 0 -3.942418 -0.807536 0.486986 17 6 0 -3.471496 -0.244136 -1.766388 18 6 0 2.659206 -0.983395 1.074758 19 6 0 -5.285551 -0.990233 0.207947 20 6 0 -4.810679 -0.416604 -2.099460 21 6 0 -3.207965 2.525920 1.301230 22 6 0 2.416853 -1.299393 2.383044 23 6 0 -5.695375 -0.786796 -1.100248 24 6 0 3.954608 -0.574074 0.498515 25 6 0 -2.800830 3.645000 -0.417811 26 6 0 5.151450 -0.716699 1.211771 27 6 0 3.992943 -0.028284 -0.790336 28 6 0 6.357211 -0.315548 0.659544 29 6 0 5.193337 0.374369 -1.354156 30 6 0 6.381149 0.233070 -0.628093 31 6 0 7.627671 0.648188 -1.205786 32 1 0 -1.529654 -1.998413 1.058796 33 1 0 -0.313888 1.081575 1.109465 34 1 0 -1.735723 0.427556 1.953737 35 1 0 -0.159523 -2.173557 -1.669937 36 1 0 -1.813477 -2.712144 -1.312031 37 1 0 -0.433403 -3.523970 -0.551984 38 1 0 -1.011987 1.186997 -1.363166 39 1 0 -2.759237 0.038575 -2.531620 40 1 0 -5.981879 -1.278741 0.984818 41 1 0 -5.165011 -0.268330 -3.112157 42 1 0 -3.619028 2.114261 2.211546 43 1 0 3.101028 -1.306785 3.218495 44 1 0 -2.867806 4.392422 -1.195093 45 1 0 5.150895 -1.155023 2.203464 46 1 0 3.067804 0.078449 -1.344084 47 1 0 7.279048 -0.430798 1.218009 48 1 0 5.214293 0.798481 -2.351566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444630 0.000000 3 F 8.753813 4.676747 0.000000 4 O 4.599111 4.266019 6.292704 0.000000 5 N 5.071127 3.507511 6.083514 2.957306 0.000000 6 N 2.560076 5.325474 8.706197 3.096270 4.812123 7 N 5.957678 4.645200 6.403266 2.825127 1.353493 8 N 7.157214 4.713543 5.970692 4.771147 2.188284 9 N 9.348703 12.814171 15.749084 9.488188 11.062972 10 C 3.849773 2.891263 5.669412 1.406764 2.467510 11 C 2.834387 3.106179 6.372287 2.392209 3.829931 12 C 3.660624 2.940481 6.368308 2.407204 1.449657 13 C 5.013369 2.369759 4.133610 2.419547 2.855213 14 C 3.921703 4.114540 6.399176 2.823402 5.019431 15 C 1.745018 4.150225 7.838690 3.014724 4.311594 16 C 5.232111 1.352231 3.588405 3.734232 3.370118 17 C 6.250369 3.613497 3.610557 2.745973 3.612632 18 C 2.534386 6.245888 9.963007 4.363865 5.656415 19 C 6.540552 2.333322 2.343814 4.864634 4.395672 20 C 7.398927 4.108110 2.353849 4.133928 4.585940 21 C 5.940946 3.576020 5.808162 4.187693 1.340471 22 C 1.715492 6.004348 10.146044 5.111215 5.866550 23 C 7.496077 3.587452 1.341177 4.989497 4.889837 24 C 3.981713 7.621279 11.116246 5.150258 6.608313 25 C 7.095192 5.189805 6.300919 4.031841 2.089296 26 C 4.705840 8.722102 12.423040 6.530877 7.785822 27 C 4.969169 8.022124 11.040754 4.839134 6.617776 28 C 6.079956 9.990808 13.522024 7.447043 8.793102 29 C 6.287561 9.383385 12.257783 6.010899 7.773574 30 C 6.759947 10.288499 13.447940 7.224673 8.788445 31 C 8.191072 11.681607 14.708641 8.453146 10.027313 32 H 2.775334 2.358932 6.079457 3.304452 4.076177 33 H 3.331970 3.903770 7.418888 2.568731 2.075108 34 H 3.343297 2.317046 6.385988 3.353002 2.059808 35 H 4.389170 4.965484 6.945206 2.533369 5.201745 36 H 4.788016 3.924427 5.468580 3.116374 5.152012 37 H 3.828991 4.628926 7.093782 3.849618 5.928617 38 H 5.210602 4.584782 6.352602 0.972445 2.488686 39 H 6.458100 4.491607 4.493291 2.328795 3.847082 40 H 6.946546 2.570521 2.608486 5.836093 5.086021 41 H 8.351978 5.191005 2.597646 4.752814 5.391322 42 H 5.821609 3.150235 5.817132 4.843633 2.128008 43 H 2.452093 6.812992 11.104346 6.150755 6.681722 44 H 8.041141 6.192269 6.757335 4.632749 3.130166 45 H 4.439594 8.711553 12.667317 7.040749 8.074160 46 H 4.898489 7.390115 10.112951 3.887348 5.905574 47 H 6.780486 10.856327 14.518347 8.493228 9.726851 48 H 7.108574 9.847917 12.368491 6.152231 8.038694 6 7 8 9 10 6 N 0.000000 7 N 5.131013 0.000000 8 N 6.981270 2.254834 0.000000 9 N 7.612104 10.701174 12.775129 0.000000 10 C 3.204283 2.981770 4.422252 10.335583 0.000000 11 C 2.491457 4.471721 5.863144 10.045488 1.558253 12 C 3.552232 2.430109 3.603360 10.356493 1.548985 13 C 4.652788 3.363726 4.199848 11.781251 1.535901 14 C 3.033635 5.407549 6.923701 10.124661 2.553637 15 C 1.297406 4.929018 6.487112 8.869307 2.546889 16 C 5.509430 4.207702 4.387101 12.886483 2.574031 17 C 5.476790 3.646147 4.504555 12.168743 2.548349 18 C 1.379296 6.026472 7.803736 6.865112 4.411567 19 C 6.842396 5.102299 4.856665 14.184902 3.864036 20 C 6.816152 4.636903 4.961753 13.524907 3.842546 21 C 6.050490 2.199872 1.323635 12.307434 3.532094 22 C 2.314098 6.500069 7.984858 7.767243 4.791137 23 C 7.381060 5.255991 5.106204 14.450493 4.328244 24 C 2.458022 6.739212 8.672472 5.389642 5.516773 25 C 6.441508 1.321883 1.355370 11.807926 4.084362 26 C 3.736740 7.969670 9.818859 4.832132 6.818424 27 C 2.839924 6.469888 8.576709 4.832272 5.549560 28 C 4.874247 8.817779 10.747128 3.509735 7.912072 29 C 4.222826 7.483698 9.620890 3.509549 6.843630 30 C 5.069408 8.602047 10.657809 2.595215 7.923941 31 C 6.470509 9.733673 11.805455 1.159990 9.245536 32 H 3.327929 4.961934 5.977634 10.939598 2.140790 33 H 2.964914 2.719251 4.199917 9.371776 2.164592 34 H 3.991652 3.305092 3.917625 11.000482 2.197816 35 H 2.808045 5.334206 7.107374 9.344027 2.829363 36 H 4.068102 5.514002 6.827917 11.088689 2.771538 37 H 3.272857 6.411984 7.881713 10.188842 3.500247 38 H 3.769580 1.993059 4.080925 9.653818 1.935144 39 H 5.248540 3.541255 4.820909 11.465324 2.713571 40 H 7.577525 5.925166 5.385223 15.027686 4.725488 41 H 7.555822 5.220143 5.562467 13.930988 4.711278 42 H 6.376688 3.227694 2.152800 12.904351 3.922676 43 H 3.356744 7.347791 8.732346 7.732999 5.807139 44 H 7.162554 2.101140 2.150333 12.006333 4.923547 45 H 4.092688 8.422148 10.124059 5.634011 7.124864 46 H 2.469945 5.661394 7.833702 5.649731 4.748582 47 H 5.837201 9.795896 11.665530 3.492749 8.899273 48 H 4.854693 7.572993 9.764539 3.492004 7.157491 11 12 13 14 15 11 C 0.000000 12 C 2.549867 0.000000 13 C 2.526580 2.527939 0.000000 14 C 1.532080 3.910695 3.075724 0.000000 15 C 1.507517 2.900293 3.870681 2.495205 0.000000 16 C 3.166353 3.088165 1.393819 3.837789 4.491268 17 C 3.567196 3.638071 1.394839 3.628947 4.912800 18 C 3.672828 4.411882 5.890325 4.292908 2.217702 19 C 4.447302 4.387585 2.448942 4.861081 5.831126 20 C 4.744663 4.797545 2.438471 4.690132 6.168624 21 C 4.828382 2.528409 3.452737 6.030755 5.413675 22 C 3.915349 4.549918 6.181252 4.770718 2.436234 23 C 5.075236 5.072905 2.792441 5.194071 6.528993 24 C 4.940873 5.524688 7.021637 5.351550 3.585843 25 C 5.611691 3.475038 4.082040 6.530150 6.171075 26 C 6.160925 6.700566 8.326335 6.590755 4.723149 27 C 5.224504 5.716579 7.010812 5.436210 4.125532 28 C 7.354474 7.815411 9.424374 7.675170 5.972914 29 C 6.585977 6.986765 8.279319 6.704270 5.510376 30 C 7.538011 7.940934 9.404856 7.725398 6.302737 31 C 8.918608 9.264973 10.706696 9.038975 7.719809 32 H 1.093412 2.820751 2.634787 2.149281 2.110334 33 H 2.842143 1.091637 3.462160 4.183701 2.624164 34 H 2.746469 1.089030 2.863028 4.224738 3.072047 35 H 2.167526 4.190888 3.541233 1.090544 2.755938 36 H 2.171064 4.245745 2.705070 1.092580 3.447428 37 H 2.163677 4.705873 4.018587 1.092491 2.725825 38 H 3.224188 2.423774 2.714846 3.780458 3.753975 39 H 3.755145 3.879973 2.130483 3.634708 4.939516 40 H 5.159969 5.067736 3.424235 5.641400 6.473488 41 H 5.625825 5.705477 3.422421 5.393050 7.024464 42 H 4.986208 2.864272 3.747746 6.269435 5.568968 43 H 4.950075 5.420294 7.180562 5.813945 3.495795 44 H 6.466960 4.458150 4.880657 7.253633 7.020402 45 H 6.340642 6.915162 8.606675 6.867390 4.847503 46 H 4.580455 5.073721 6.150800 4.717572 3.724861 47 H 8.290225 8.739151 10.415148 8.632765 6.866732 48 H 7.052359 7.388963 8.515754 7.056054 6.143092 16 17 18 19 20 16 C 0.000000 17 C 2.369996 0.000000 18 C 6.630071 6.797362 0.000000 19 C 1.383925 2.783066 7.991907 0.000000 20 C 2.756158 1.390717 8.136098 2.424599 0.000000 21 C 3.509180 4.141611 6.840342 4.227880 4.774079 22 C 6.654118 7.280385 1.367553 8.009598 8.550402 23 C 2.364869 2.384085 8.635296 1.385899 1.384974 24 C 7.900485 7.770822 1.475692 9.254089 9.143551 25 C 4.684758 4.170591 7.311757 5.296301 4.833639 26 C 9.123157 9.134985 2.510215 10.488731 10.502301 27 C 8.075193 7.531077 2.483882 9.381491 8.908892 28 C 10.312817 10.123919 3.780697 11.671035 11.504090 29 C 9.394078 8.696655 3.763637 10.682200 10.062875 30 C 10.435626 9.929655 4.269936 11.760413 11.306812 31 C 11.783529 11.149082 5.705137 13.093295 12.515789 32 H 2.750742 3.850961 4.310112 3.980846 4.820977 33 H 4.137928 4.471971 3.620027 5.461004 5.723885 34 H 2.923408 4.159737 4.698807 4.202284 5.157167 35 H 4.563838 3.834205 4.110361 5.585953 4.990453 36 H 3.375853 3.007745 5.356326 4.163005 3.856523 37 H 4.557593 4.632720 4.320306 5.526360 5.586676 38 H 3.998582 2.874007 4.912406 5.046988 4.188524 39 H 3.350792 1.082967 6.588620 3.865997 2.145312 40 H 2.151575 3.865432 8.646599 1.082422 3.409950 41 H 3.839182 2.163256 8.902806 3.399819 1.083094 42 H 3.408165 4.626853 7.092531 4.053344 5.139074 43 H 7.571032 8.317233 2.212554 8.916183 9.574350 44 H 5.569897 4.710466 8.037382 6.065228 5.264918 45 H 9.260420 9.535988 2.740793 10.626789 10.876275 46 H 7.299384 6.560858 2.673063 8.563261 7.930080 47 H 11.251561 11.158659 4.654979 12.617541 12.536638 48 H 9.720186 8.767692 4.630686 10.954330 10.101488 21 22 23 24 25 21 C 0.000000 22 C 6.887809 0.000000 23 C 4.788360 8.843321 0.000000 24 C 7.845812 2.538154 9.783838 0.000000 25 C 2.091220 7.714662 5.337127 8.017243 0.000000 26 C 8.966738 3.031408 11.090715 1.400538 9.215134 27 C 7.921596 3.764322 9.722906 1.400176 7.732214 28 C 9.998915 4.411896 12.189495 2.421832 10.035754 29 C 9.069846 4.947424 10.953393 2.422061 8.687949 30 C 10.046419 5.208746 12.128705 2.794428 9.797663 31 C 11.279274 6.620075 13.400518 4.229652 10.879127 32 H 4.831675 4.221040 4.845897 5.693838 5.970289 33 H 3.240152 3.840307 6.110159 4.618928 3.884404 34 H 2.645069 4.517803 5.145904 5.958255 4.136500 35 H 6.340813 4.881448 5.735269 4.917988 6.511522 36 H 6.017561 5.791817 4.338312 6.412506 6.495211 37 H 6.908962 4.656941 5.956598 5.390740 7.550949 38 H 3.703248 5.654482 5.089117 5.588765 3.183619 39 H 4.591186 7.261955 3.369120 7.391399 4.180457 40 H 4.719127 8.514351 2.161387 9.973306 6.027410 41 H 5.578159 9.420457 2.144265 9.813149 5.306883 42 H 1.080329 6.936448 4.867785 8.217153 3.150576 43 H 7.626856 1.079874 9.813188 2.943426 8.519086 44 H 3.135470 8.551459 5.901563 8.606959 1.080414 45 H 9.177903 2.743734 11.344236 2.162280 9.650970 46 H 7.236925 4.026620 8.809167 2.146481 6.929584 47 H 10.896171 5.074712 13.184715 3.404423 10.995088 48 H 9.341381 5.885854 11.095033 3.404949 8.722630 26 27 28 29 30 26 C 0.000000 27 C 2.413398 0.000000 28 C 1.385546 2.788268 0.000000 29 C 2.788578 1.385990 2.426020 0.000000 30 C 2.408178 2.407936 1.399845 1.399296 0.000000 31 C 3.720103 3.720411 2.454039 2.454175 1.435225 32 H 6.804656 6.148152 8.074285 7.526688 8.390823 33 H 5.754492 4.836303 6.830663 6.074462 6.968686 34 H 7.020896 6.368307 8.229382 7.678336 8.519817 35 H 6.215554 4.755930 7.165647 5.936729 7.046820 36 H 7.672131 6.417927 8.740190 7.656616 8.734641 37 H 6.494782 5.645279 7.607511 6.892077 7.781983 38 H 6.945669 5.182120 7.788073 6.258313 7.490578 39 H 8.784212 6.973412 9.665328 8.046279 9.338517 40 H 11.149817 10.208423 12.380901 11.536421 12.559121 41 H 11.194944 9.450746 12.123926 10.526111 11.820989 42 H 9.270123 8.458363 10.384510 9.664328 10.564373 43 H 2.929056 4.301256 4.258346 5.302185 5.284561 44 H 9.808394 8.171680 10.521674 9.008445 10.157010 45 H 1.084243 3.401945 2.131574 3.872660 3.384973 46 H 3.392084 1.083471 3.871687 2.146056 3.393347 47 H 2.146730 3.872203 1.083950 3.408008 2.157554 48 H 3.872608 2.147714 3.407947 1.084037 2.156756 31 32 33 34 35 31 C 0.000000 32 H 9.797419 0.000000 33 H 8.283512 3.311643 0.000000 34 H 9.884554 2.593975 1.778244 0.000000 35 H 8.295666 3.058417 4.283081 4.730878 0.000000 36 H 10.021896 2.492145 4.743913 4.530894 1.775876 37 H 9.100290 2.474611 4.897524 4.856875 1.774386 38 H 8.657873 4.034937 2.571451 3.478850 3.480535 39 H 10.488914 4.307235 4.508335 4.617068 3.520587 40 H 13.918752 4.510622 6.141071 4.677617 6.461289 41 H 12.966379 5.797056 6.570977 6.156912 5.546603 42 H 11.845496 4.754830 3.633865 2.541315 6.739397 43 H 6.624702 5.156149 4.670539 5.291665 5.939634 44 H 11.143359 6.907491 4.774431 5.188151 7.118452 45 H 4.583555 6.830176 6.005253 7.070532 6.651405 46 H 4.597403 5.587827 4.296744 5.837069 3.948842 47 H 2.675917 8.948519 7.742851 9.085382 8.167605 48 H 2.675779 8.058164 6.528374 8.183883 6.178634 36 37 38 39 40 36 H 0.000000 37 H 1.772382 0.000000 38 H 3.980993 4.815183 0.000000 39 H 3.154094 4.692567 2.395213 0.000000 40 H 4.970486 6.179676 6.024345 4.948341 0.000000 41 H 4.521666 6.288227 4.735458 2.493785 4.298070 42 H 6.242579 7.040949 4.520515 5.248366 4.312817 43 H 6.830305 5.623578 6.642851 8.319647 9.353572 44 H 7.183324 8.307176 3.707703 4.555665 6.827266 45 H 7.955238 6.662491 7.495800 9.296014 11.199958 46 H 5.622752 5.085597 4.227758 5.946952 9.442591 47 H 9.709771 8.496028 8.832949 10.726005 13.290056 48 H 7.924309 7.336113 6.316204 8.011683 11.865942 41 42 43 44 45 41 H 0.000000 42 H 6.033956 0.000000 43 H 10.463411 7.607672 0.000000 44 H 5.538492 4.166479 9.358831 0.000000 45 H 11.638728 9.359478 2.292438 10.325885 0.000000 46 H 8.427668 7.842243 4.768344 7.339212 4.294859 47 H 13.176925 11.235324 4.714355 11.491091 2.454518 48 H 10.461670 10.029000 6.318513 8.920436 4.956661 46 47 48 46 H 0.000000 47 H 4.955626 0.000000 48 H 2.478080 4.303046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2835494 0.0626931 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0088041956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9666805153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000143 -0.000083 0.001130 Rot= 1.000000 0.000034 -0.000028 -0.000001 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3448 3028. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3448 3028. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609226 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004598 -0.000021819 -0.000005042 2 9 -0.000029232 -0.000012145 0.000024859 3 9 0.000049796 0.000009360 0.000015830 4 8 0.000020627 0.000003075 0.000032999 5 7 -0.000020141 -0.000049249 -0.000061472 6 7 -0.000031670 0.000009681 0.000015501 7 7 0.000004019 -0.000006909 -0.000030563 8 7 0.000055575 -0.000037611 0.000034126 9 7 0.000019670 -0.000000894 0.000019418 10 6 -0.000005531 0.000066461 -0.000018348 11 6 0.000015945 -0.000064415 0.000033594 12 6 0.000043559 0.000065954 0.000046672 13 6 -0.000003015 -0.000013893 -0.000056991 14 6 -0.000005065 -0.000029352 -0.000039740 15 6 -0.000015772 -0.000011967 0.000003348 16 6 -0.000073853 -0.000015117 -0.000000417 17 6 -0.000027438 0.000006576 -0.000017520 18 6 -0.000005477 -0.000046585 0.000005673 19 6 0.000071674 0.000003506 0.000060629 20 6 0.000016652 0.000000888 0.000008941 21 6 -0.000046750 0.000020509 0.000064755 22 6 0.000015446 0.000036732 0.000008953 23 6 -0.000072023 0.000000943 -0.000056184 24 6 0.000041428 -0.000013512 0.000042500 25 6 0.000001342 0.000018308 0.000000173 26 6 0.000045313 -0.000013860 0.000022409 27 6 0.000023104 0.000069310 -0.000116120 28 6 -0.000024094 -0.000030386 0.000063686 29 6 -0.000042308 -0.000005362 -0.000008802 30 6 0.000018604 0.000008519 -0.000015701 31 6 -0.000067352 0.000003839 -0.000031501 32 1 0.000032283 0.000023961 -0.000014807 33 1 0.000001622 0.000004129 0.000016682 34 1 -0.000000090 0.000010310 -0.000030835 35 1 -0.000000814 -0.000002198 0.000000648 36 1 0.000006886 0.000004754 -0.000000231 37 1 -0.000012856 0.000010054 -0.000001965 38 1 -0.000028581 0.000000965 0.000000290 39 1 0.000016675 0.000012580 0.000009913 40 1 -0.000014218 -0.000004389 0.000003071 41 1 -0.000010537 0.000003753 -0.000010282 42 1 -0.000004053 -0.000009868 -0.000002262 43 1 0.000022888 0.000002184 -0.000007582 44 1 0.000006047 -0.000006555 -0.000000534 45 1 -0.000004565 -0.000006414 -0.000003465 46 1 0.000023764 0.000001470 0.000004493 47 1 0.000003725 -0.000006727 0.000009003 48 1 -0.000006610 0.000011405 -0.000017802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116120 RMS 0.000029889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106737 RMS 0.000021858 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.85D-06 DEPred=-3.03D-06 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 4.2426D-01 6.4376D-02 Trust test= 9.39D-01 RLast= 2.15D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00337 0.00488 0.00680 0.00720 0.00745 Eigenvalues --- 0.00866 0.01085 0.01248 0.01465 0.01611 Eigenvalues --- 0.01655 0.01714 0.01778 0.01801 0.01875 Eigenvalues --- 0.02002 0.02092 0.02104 0.02154 0.02160 Eigenvalues --- 0.02177 0.02189 0.02191 0.02204 0.02211 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02277 Eigenvalues --- 0.02280 0.02290 0.02392 0.02434 0.02496 Eigenvalues --- 0.02564 0.02573 0.02752 0.03824 0.04885 Eigenvalues --- 0.05021 0.05407 0.05510 0.05611 0.05683 Eigenvalues --- 0.05873 0.06746 0.07401 0.09235 0.12692 Eigenvalues --- 0.14590 0.15839 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16031 0.16061 0.16168 0.16910 Eigenvalues --- 0.17440 0.18929 0.20016 0.21885 0.22281 Eigenvalues --- 0.22459 0.22503 0.23153 0.23549 0.23988 Eigenvalues --- 0.24059 0.24230 0.24699 0.24904 0.24982 Eigenvalues --- 0.24999 0.25000 0.25183 0.25235 0.25912 Eigenvalues --- 0.26699 0.27485 0.28596 0.29082 0.29481 Eigenvalues --- 0.29704 0.31581 0.32732 0.33638 0.34493 Eigenvalues --- 0.34525 0.34548 0.34622 0.34841 0.35123 Eigenvalues --- 0.35258 0.35394 0.35481 0.35492 0.35550 Eigenvalues --- 0.35627 0.35691 0.35722 0.35939 0.36036 Eigenvalues --- 0.36239 0.38752 0.40148 0.41947 0.42530 Eigenvalues --- 0.43041 0.43232 0.44779 0.45726 0.46254 Eigenvalues --- 0.46630 0.46830 0.47353 0.47629 0.47691 Eigenvalues --- 0.47879 0.48176 0.48360 0.49515 0.51983 Eigenvalues --- 0.52871 0.53236 0.54836 0.56482 0.60306 Eigenvalues --- 0.62162 0.65305 1.28065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.04107498D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23552 -0.03050 -0.10268 -0.07813 -0.00025 RFO-DIIS coefs: 0.00073 -0.02468 Iteration 1 RMS(Cart)= 0.00182328 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29761 0.00001 -0.00022 0.00019 -0.00003 3.29758 R2 3.24181 0.00003 -0.00003 0.00018 0.00015 3.24196 R3 2.55535 0.00002 -0.00011 0.00014 0.00004 2.55538 R4 2.53446 -0.00005 0.00013 -0.00024 -0.00011 2.53435 R5 2.65840 -0.00003 0.00016 -0.00021 -0.00005 2.65835 R6 1.83765 0.00001 0.00003 -0.00001 0.00003 1.83768 R7 2.55773 0.00001 0.00008 0.00001 0.00009 2.55782 R8 2.73945 -0.00005 0.00012 -0.00024 -0.00012 2.73933 R9 2.53312 0.00002 -0.00013 0.00015 0.00002 2.53314 R10 2.45174 0.00000 0.00009 -0.00011 -0.00002 2.45172 R11 2.60649 0.00002 -0.00004 0.00002 -0.00002 2.60647 R12 2.49800 -0.00001 -0.00001 -0.00001 -0.00002 2.49798 R13 2.50131 -0.00004 0.00013 -0.00020 -0.00007 2.50123 R14 2.56128 0.00002 -0.00004 0.00001 -0.00003 2.56125 R15 2.19206 0.00001 -0.00001 -0.00001 -0.00002 2.19204 R16 2.94467 0.00008 -0.00008 0.00035 0.00028 2.94495 R17 2.92716 0.00002 -0.00001 0.00001 0.00001 2.92717 R18 2.90243 0.00008 -0.00014 0.00038 0.00024 2.90267 R19 2.89521 0.00004 -0.00002 0.00018 0.00016 2.89537 R20 2.84879 0.00002 0.00007 -0.00000 0.00006 2.84886 R21 2.06625 -0.00004 0.00004 -0.00010 -0.00006 2.06619 R22 2.06290 0.00000 -0.00001 0.00003 0.00003 2.06292 R23 2.05797 -0.00003 0.00002 -0.00009 -0.00007 2.05790 R24 2.63394 0.00008 0.00001 0.00017 0.00018 2.63412 R25 2.63586 0.00002 -0.00008 0.00006 -0.00002 2.63584 R26 2.06083 -0.00000 -0.00003 -0.00000 -0.00003 2.06080 R27 2.06468 -0.00001 0.00003 -0.00004 -0.00002 2.06466 R28 2.06451 -0.00001 0.00001 -0.00004 -0.00003 2.06448 R29 2.61524 -0.00004 0.00003 -0.00011 -0.00009 2.61515 R30 2.62807 -0.00000 0.00006 -0.00005 0.00002 2.62809 R31 2.04651 0.00001 0.00000 0.00001 0.00002 2.04653 R32 2.58430 -0.00001 0.00002 -0.00004 -0.00002 2.58428 R33 2.78865 0.00004 -0.00002 0.00012 0.00010 2.78876 R34 2.61897 0.00005 -0.00002 0.00012 0.00010 2.61907 R35 2.04548 0.00001 -0.00001 0.00004 0.00003 2.04551 R36 2.61722 0.00000 -0.00005 0.00001 -0.00004 2.61718 R37 2.04675 0.00001 -0.00002 0.00005 0.00003 2.04678 R38 2.04153 -0.00000 0.00001 0.00001 0.00002 2.04154 R39 2.04067 0.00001 -0.00001 0.00003 0.00002 2.04069 R40 2.64663 0.00002 -0.00001 0.00000 -0.00001 2.64662 R41 2.64595 0.00011 -0.00007 0.00026 0.00020 2.64615 R42 2.04169 -0.00000 0.00002 -0.00001 0.00001 2.04170 R43 2.61830 -0.00005 0.00001 -0.00012 -0.00011 2.61819 R44 2.04892 0.00000 0.00002 0.00002 0.00004 2.04896 R45 2.61914 -0.00006 0.00005 -0.00014 -0.00010 2.61904 R46 2.04746 -0.00002 0.00002 -0.00007 -0.00005 2.04742 R47 2.64532 0.00007 -0.00003 0.00016 0.00013 2.64545 R48 2.04837 0.00001 -0.00000 0.00004 0.00004 2.04841 R49 2.64429 0.00002 -0.00002 0.00003 0.00001 2.64430 R50 2.04853 0.00002 -0.00001 0.00007 0.00006 2.04860 R51 2.71218 -0.00004 0.00004 -0.00008 -0.00004 2.71214 A1 1.56198 0.00001 0.00008 -0.00002 0.00006 1.56204 A2 1.87524 -0.00003 -0.00001 -0.00012 -0.00013 1.87511 A3 2.09731 -0.00001 0.00014 -0.00010 0.00004 2.09734 A4 1.91095 0.00003 -0.00004 0.00014 0.00010 1.91105 A5 2.26769 -0.00002 -0.00006 0.00001 -0.00005 2.26764 A6 1.95229 0.00002 -0.00002 0.00015 0.00012 1.95241 A7 1.79221 -0.00002 0.00017 -0.00013 0.00004 1.79225 A8 1.79112 0.00004 0.00018 0.00015 0.00033 1.79145 A9 1.87555 0.00001 0.00011 -0.00013 -0.00002 1.87553 A10 1.90178 -0.00002 0.00004 -0.00039 -0.00035 1.90143 A11 1.92930 -0.00002 0.00003 -0.00017 -0.00015 1.92915 A12 1.92499 0.00001 0.00015 0.00003 0.00018 1.92517 A13 1.91084 -0.00000 -0.00012 0.00029 0.00017 1.91100 A14 1.92092 0.00003 -0.00019 0.00036 0.00017 1.92109 A15 1.94507 -0.00001 -0.00003 -0.00001 -0.00004 1.94503 A16 1.96072 0.00001 0.00022 -0.00020 0.00002 1.96075 A17 1.85616 0.00000 0.00003 -0.00000 0.00003 1.85619 A18 1.92592 0.00000 0.00007 -0.00002 0.00005 1.92597 A19 1.89793 0.00000 -0.00020 0.00027 0.00007 1.89800 A20 1.87433 -0.00000 -0.00010 -0.00002 -0.00013 1.87420 A21 1.93215 -0.00004 0.00007 -0.00026 -0.00019 1.93196 A22 1.89656 0.00001 0.00004 0.00009 0.00012 1.89668 A23 1.87817 0.00001 -0.00015 0.00005 -0.00010 1.87808 A24 1.90035 0.00001 0.00006 -0.00001 0.00005 1.90039 A25 1.94877 0.00002 -0.00003 0.00008 0.00005 1.94882 A26 1.90704 -0.00001 0.00001 0.00006 0.00007 1.90711 A27 2.14453 0.00008 -0.00026 0.00042 0.00016 2.14469 A28 2.10716 -0.00006 0.00016 -0.00031 -0.00015 2.10701 A29 2.03148 -0.00002 0.00009 -0.00011 -0.00001 2.03146 A30 1.92583 0.00001 0.00003 -0.00011 -0.00008 1.92575 A31 1.92861 -0.00000 -0.00003 0.00004 0.00002 1.92863 A32 1.91851 -0.00001 0.00002 -0.00002 -0.00000 1.91851 A33 1.90014 -0.00000 -0.00002 0.00006 0.00003 1.90018 A34 1.89791 0.00000 -0.00001 0.00004 0.00004 1.89794 A35 1.89217 0.00000 0.00000 -0.00001 -0.00001 1.89216 A36 1.98580 -0.00002 -0.00001 -0.00009 -0.00010 1.98570 A37 2.11324 0.00004 -0.00002 0.00020 0.00018 2.11342 A38 2.18410 -0.00002 0.00004 -0.00012 -0.00008 2.18402 A39 2.08210 0.00005 -0.00006 0.00024 0.00017 2.08228 A40 2.04246 -0.00004 0.00014 -0.00025 -0.00012 2.04235 A41 2.15860 -0.00001 -0.00007 0.00001 -0.00006 2.15854 A42 2.13252 0.00001 -0.00004 0.00008 0.00004 2.13256 A43 2.06033 -0.00003 0.00012 -0.00027 -0.00015 2.06017 A44 2.09032 0.00001 -0.00008 0.00020 0.00011 2.09043 A45 2.00364 -0.00000 0.00003 -0.00004 -0.00001 2.00363 A46 2.07362 0.00005 0.00002 0.00016 0.00018 2.07380 A47 2.20585 -0.00005 -0.00005 -0.00013 -0.00018 2.20568 A48 2.04647 0.00001 -0.00002 0.00007 0.00006 2.04653 A49 2.11159 0.00000 -0.00002 0.00007 0.00005 2.11164 A50 2.12512 -0.00001 0.00004 -0.00014 -0.00011 2.12501 A51 2.06630 -0.00000 -0.00004 0.00003 -0.00001 2.06629 A52 2.11997 0.00001 -0.00004 0.00009 0.00006 2.12002 A53 2.09692 -0.00000 0.00008 -0.00013 -0.00005 2.09688 A54 1.92768 -0.00004 -0.00008 -0.00018 -0.00026 1.92742 A55 2.14142 0.00002 0.00013 0.00006 0.00019 2.14160 A56 2.21407 0.00002 -0.00005 0.00012 0.00007 2.21414 A57 1.92105 -0.00001 -0.00008 -0.00000 -0.00008 1.92097 A58 2.11043 0.00002 0.00001 0.00022 0.00023 2.11066 A59 2.25162 -0.00002 0.00007 -0.00021 -0.00015 2.25147 A60 2.06827 -0.00000 -0.00006 0.00003 -0.00003 2.06824 A61 2.08392 0.00000 -0.00002 0.00007 0.00005 2.08397 A62 2.13100 0.00000 0.00008 -0.00009 -0.00001 2.13098 A63 2.12121 -0.00006 0.00001 -0.00023 -0.00022 2.12099 A64 2.08472 0.00004 0.00002 0.00009 0.00011 2.08483 A65 2.07725 0.00002 -0.00003 0.00014 0.00011 2.07736 A66 2.00267 -0.00001 -0.00022 0.00001 -0.00022 2.00246 A67 2.12373 -0.00001 0.00011 -0.00007 0.00004 2.12377 A68 2.15677 0.00001 0.00011 0.00007 0.00018 2.15695 A69 2.10739 -0.00002 0.00001 -0.00008 -0.00007 2.10732 A70 2.10196 0.00000 -0.00001 -0.00003 -0.00004 2.10191 A71 2.07377 0.00001 -0.00000 0.00012 0.00011 2.07388 A72 2.10762 -0.00001 0.00002 -0.00010 -0.00008 2.10754 A73 2.07770 0.00001 0.00003 -0.00001 0.00002 2.07772 A74 2.09786 -0.00000 -0.00005 0.00010 0.00006 2.09792 A75 2.08859 -0.00001 0.00002 -0.00003 -0.00000 2.08859 A76 2.09898 -0.00000 -0.00002 0.00002 0.00000 2.09898 A77 2.09560 0.00001 -0.00000 0.00001 0.00000 2.09560 A78 2.08838 -0.00002 0.00001 -0.00004 -0.00002 2.08836 A79 2.09982 0.00000 -0.00002 0.00003 0.00001 2.09983 A80 2.09498 0.00002 0.00001 0.00001 0.00001 2.09500 A81 2.09710 0.00004 -0.00004 0.00010 0.00006 2.09717 A82 2.09261 -0.00001 0.00003 -0.00003 0.00000 2.09261 A83 2.09347 -0.00003 0.00001 -0.00007 -0.00007 2.09340 A84 3.14226 -0.00006 0.00026 -0.00370 -0.00344 3.13882 A85 3.14115 -0.00001 0.00002 -0.00033 -0.00031 3.14084 D1 0.00683 0.00000 -0.00003 0.00024 0.00021 0.00704 D2 3.13898 0.00000 -0.00014 0.00023 0.00009 3.13907 D3 -0.00506 -0.00001 0.00020 -0.00055 -0.00035 -0.00541 D4 3.12309 -0.00000 -0.00006 -0.00010 -0.00015 3.12294 D5 -2.84096 -0.00002 -0.00124 -0.00006 -0.00130 -2.84226 D6 -0.75515 -0.00002 -0.00098 -0.00032 -0.00130 -0.75644 D7 1.35792 -0.00001 -0.00117 -0.00024 -0.00140 1.35652 D8 3.03508 0.00002 0.00004 0.00113 0.00117 3.03624 D9 0.01004 0.00001 -0.00027 0.00074 0.00047 0.01051 D10 -1.02975 0.00000 0.00066 0.00068 0.00134 -1.02841 D11 1.05639 0.00000 0.00080 0.00056 0.00136 1.05775 D12 3.11945 0.00001 0.00075 0.00071 0.00146 3.12090 D13 1.96839 0.00002 0.00105 0.00116 0.00221 1.97060 D14 -2.22865 0.00002 0.00119 0.00104 0.00223 -2.22643 D15 -0.16560 0.00002 0.00114 0.00119 0.00233 -0.16327 D16 -0.01622 -0.00001 0.00031 -0.00089 -0.00058 -0.01680 D17 3.13233 -0.00000 0.00016 -0.00032 -0.00015 3.13218 D18 -3.02632 -0.00002 -0.00006 -0.00131 -0.00138 -3.02769 D19 0.12223 -0.00001 -0.00021 -0.00074 -0.00095 0.12128 D20 -0.00652 0.00000 -0.00015 0.00014 -0.00000 -0.00652 D21 -3.13822 0.00001 -0.00003 0.00015 0.00012 -3.13810 D22 0.00250 -0.00001 0.00031 -0.00059 -0.00028 0.00222 D23 -3.12694 -0.00000 0.00011 -0.00002 0.00009 -3.12686 D24 -0.00090 -0.00000 0.00016 -0.00038 -0.00022 -0.00112 D25 3.13521 0.00000 0.00007 -0.00007 0.00000 3.13521 D26 0.01449 0.00001 -0.00019 0.00060 0.00041 0.01490 D27 -3.13442 0.00000 -0.00004 0.00000 -0.00004 -3.13446 D28 -0.00841 -0.00001 0.00002 -0.00013 -0.00011 -0.00852 D29 3.13879 -0.00001 0.00010 -0.00045 -0.00034 3.13845 D30 -0.92058 -0.00001 -0.00085 -0.00001 -0.00086 -0.92145 D31 1.25103 -0.00001 -0.00062 -0.00019 -0.00081 1.25022 D32 -2.98636 -0.00001 -0.00061 -0.00033 -0.00094 -2.98730 D33 -2.99151 0.00001 -0.00105 0.00052 -0.00052 -2.99204 D34 -0.81990 0.00001 -0.00081 0.00034 -0.00047 -0.82038 D35 1.22589 0.00001 -0.00080 0.00020 -0.00060 1.22529 D36 1.17548 -0.00003 -0.00083 -0.00013 -0.00096 1.17453 D37 -2.93609 -0.00003 -0.00060 -0.00031 -0.00091 -2.93700 D38 -0.89030 -0.00003 -0.00059 -0.00045 -0.00103 -0.89133 D39 1.22975 -0.00000 0.00002 0.00022 0.00024 1.22999 D40 -0.85411 -0.00000 -0.00011 0.00028 0.00017 -0.85394 D41 -2.96125 -0.00001 -0.00014 0.00016 0.00002 -2.96123 D42 -2.99860 -0.00000 0.00026 -0.00016 0.00010 -2.99850 D43 1.20072 -0.00000 0.00013 -0.00010 0.00004 1.20076 D44 -0.90642 -0.00001 0.00010 -0.00022 -0.00012 -0.90654 D45 -0.88843 0.00002 0.00008 0.00046 0.00054 -0.88789 D46 -2.97229 0.00002 -0.00004 0.00052 0.00047 -2.97182 D47 1.20375 0.00001 -0.00008 0.00040 0.00032 1.20407 D48 -3.07218 0.00001 -0.00082 0.00048 -0.00034 -3.07253 D49 0.06307 0.00000 -0.00072 -0.00003 -0.00076 0.06231 D50 1.14813 0.00001 -0.00089 0.00057 -0.00033 1.14780 D51 -1.99980 0.00000 -0.00079 0.00005 -0.00074 -2.00054 D52 -0.97052 -0.00002 -0.00088 0.00012 -0.00077 -0.97128 D53 2.16474 -0.00002 -0.00078 -0.00040 -0.00118 2.16356 D54 1.11763 0.00001 0.00019 0.00055 0.00074 1.11838 D55 -0.98473 0.00000 0.00022 0.00052 0.00074 -0.98399 D56 -3.07246 0.00001 0.00021 0.00053 0.00074 -3.07172 D57 -1.07342 0.00000 -0.00013 0.00084 0.00071 -1.07271 D58 3.10741 -0.00000 -0.00010 0.00081 0.00071 3.10811 D59 1.01967 0.00000 -0.00010 0.00081 0.00071 1.02038 D60 -3.12500 0.00000 0.00008 0.00071 0.00079 -3.12421 D61 1.05582 0.00000 0.00011 0.00068 0.00079 1.05661 D62 -1.03191 0.00000 0.00011 0.00068 0.00079 -1.03112 D63 1.92786 0.00001 0.00009 0.00084 0.00093 1.92880 D64 -1.22430 0.00001 -0.00003 0.00083 0.00080 -1.22349 D65 -2.17316 0.00000 0.00026 0.00067 0.00093 -2.17223 D66 0.95786 0.00000 0.00014 0.00066 0.00080 0.95866 D67 -0.10707 0.00001 -0.00001 0.00097 0.00097 -0.10611 D68 3.02395 0.00001 -0.00013 0.00096 0.00084 3.02479 D69 -0.00438 -0.00000 -0.00023 -0.00000 -0.00023 -0.00462 D70 3.13097 -0.00000 -0.00004 -0.00025 -0.00029 3.13068 D71 -3.13989 0.00000 -0.00033 0.00049 0.00017 -3.13973 D72 -0.00454 0.00000 -0.00014 0.00025 0.00011 -0.00443 D73 -3.13279 0.00000 0.00004 0.00012 0.00016 -3.13262 D74 0.01628 -0.00000 0.00006 0.00009 0.00015 0.01642 D75 0.00286 -0.00000 0.00013 -0.00036 -0.00022 0.00264 D76 -3.13126 -0.00001 0.00015 -0.00039 -0.00024 -3.13150 D77 3.13832 -0.00000 0.00023 -0.00026 -0.00003 3.13830 D78 -0.00172 -0.00000 0.00017 -0.00020 -0.00003 -0.00175 D79 0.00284 0.00000 0.00005 -0.00002 0.00003 0.00286 D80 -3.13720 0.00000 -0.00002 0.00003 0.00002 -3.13719 D81 0.00033 0.00000 -0.00004 0.00024 0.00020 0.00053 D82 -3.14083 0.00000 -0.00006 0.00008 0.00002 -3.14080 D83 3.13433 0.00001 -0.00006 0.00027 0.00021 3.13455 D84 -0.00683 0.00000 -0.00008 0.00011 0.00004 -0.00679 D85 0.00265 0.00001 -0.00033 0.00076 0.00043 0.00308 D86 -3.12411 0.00000 -0.00005 0.00026 0.00021 -3.12390 D87 3.13102 0.00000 -0.00011 0.00015 0.00004 3.13106 D88 0.00426 -0.00000 0.00017 -0.00036 -0.00019 0.00408 D89 -2.93510 0.00001 0.00070 0.00070 0.00140 -2.93370 D90 0.20795 0.00001 0.00077 0.00100 0.00177 0.20972 D91 0.22019 0.00002 0.00048 0.00134 0.00181 0.22200 D92 -2.91994 0.00002 0.00054 0.00164 0.00218 -2.91776 D93 -3.14125 0.00000 0.00006 0.00004 0.00010 -3.14115 D94 0.00069 -0.00000 0.00006 -0.00011 -0.00006 0.00064 D95 -0.00123 0.00000 0.00013 -0.00002 0.00011 -0.00112 D96 3.14072 -0.00000 0.00012 -0.00017 -0.00005 3.14067 D97 3.13974 -0.00000 -0.00007 -0.00014 -0.00021 3.13953 D98 -0.00221 -0.00000 -0.00006 0.00001 -0.00005 -0.00226 D99 -0.00228 0.00000 -0.00005 0.00001 -0.00004 -0.00232 D100 3.13896 0.00000 -0.00004 0.00017 0.00012 3.13908 D101 -3.13119 0.00000 0.00006 0.00033 0.00039 -3.13080 D102 0.02316 0.00000 0.00006 0.00033 0.00039 0.02355 D103 0.00895 0.00000 -0.00001 0.00003 0.00002 0.00897 D104 -3.11989 0.00000 -0.00000 0.00003 0.00003 -3.11986 D105 3.13327 -0.00000 -0.00005 -0.00032 -0.00037 3.13289 D106 -0.00580 -0.00000 -0.00004 -0.00030 -0.00033 -0.00613 D107 -0.00690 -0.00000 0.00001 -0.00002 -0.00001 -0.00692 D108 3.13722 0.00000 0.00003 -0.00000 0.00002 3.13724 D109 -0.00502 -0.00000 0.00000 0.00002 0.00002 -0.00501 D110 -3.14014 -0.00000 -0.00001 -0.00003 -0.00004 -3.14018 D111 3.12402 0.00000 -0.00001 0.00002 0.00001 3.12403 D112 -0.01109 -0.00000 -0.00002 -0.00003 -0.00005 -0.01114 D113 0.00097 -0.00000 -0.00000 -0.00003 -0.00003 0.00094 D114 -3.13871 0.00000 0.00002 0.00010 0.00012 -3.13860 D115 3.14001 -0.00000 -0.00002 -0.00005 -0.00007 3.13994 D116 0.00032 0.00000 0.00000 0.00008 0.00008 0.00040 D117 -0.00104 -0.00000 0.00000 -0.00007 -0.00007 -0.00111 D118 -3.13978 -0.00000 0.00000 -0.00019 -0.00019 -3.13997 D119 3.13408 -0.00000 0.00002 -0.00002 -0.00000 3.13408 D120 -0.00465 -0.00000 0.00001 -0.00014 -0.00013 -0.00478 D121 0.00306 0.00000 -0.00000 0.00008 0.00007 0.00313 D122 -3.14140 0.00000 -0.00000 0.00020 0.00020 -3.14120 D123 -3.14044 -0.00000 -0.00002 -0.00005 -0.00008 -3.14051 D124 -0.00170 0.00000 -0.00002 0.00007 0.00005 -0.00165 Item Value Threshold Converged? Maximum Force 0.000107 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.008875 0.000006 NO RMS Displacement 0.001823 0.000004 NO Predicted change in Energy=-5.135080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763507 -1.700746 2.595949 2 9 0 -3.549973 -1.004446 1.765456 3 9 0 -6.991524 -0.955374 -1.400622 4 8 0 -0.814935 0.238784 -1.263932 5 7 0 -2.120352 2.018874 0.703332 6 7 0 1.556227 -1.052458 0.249724 7 7 0 -1.849434 2.726662 -0.418145 8 7 0 -3.662040 3.569557 0.624673 9 7 0 8.635501 0.985972 -1.670473 10 6 0 -1.514348 -0.221644 -0.133558 11 6 0 -0.878328 -1.580316 0.288458 12 6 0 -1.368044 0.817310 1.005975 13 6 0 -2.998778 -0.432340 -0.467408 14 6 0 -0.818233 -2.560038 -0.888003 15 6 0 0.489869 -1.407963 0.897588 16 6 0 -3.943092 -0.807993 0.486612 17 6 0 -3.470766 -0.243837 -1.766346 18 6 0 2.659506 -0.983882 1.074649 19 6 0 -5.286075 -0.990155 0.206726 20 6 0 -4.809801 -0.415899 -2.100254 21 6 0 -3.206982 2.527103 1.301516 22 6 0 2.417925 -1.299777 2.383089 23 6 0 -5.695143 -0.786178 -1.101676 24 6 0 3.954659 -0.574304 0.497888 25 6 0 -2.800966 3.644234 -0.419340 26 6 0 5.151884 -0.718702 1.210133 27 6 0 3.992251 -0.026125 -0.790084 28 6 0 6.357354 -0.316959 0.657849 29 6 0 5.192381 0.377122 -1.353914 30 6 0 6.380594 0.234086 -0.628837 31 6 0 7.626812 0.650057 -1.206516 32 1 0 -1.529530 -1.998294 1.060931 33 1 0 -0.314014 1.081769 1.109816 34 1 0 -1.736078 0.428339 1.954213 35 1 0 -0.159947 -2.175835 -1.667939 36 1 0 -1.814377 -2.712911 -1.309948 37 1 0 -0.435071 -3.525426 -0.549302 38 1 0 -1.012482 1.185793 -1.363049 39 1 0 -2.757935 0.039131 -2.530962 40 1 0 -5.983006 -1.278691 0.983064 41 1 0 -5.163598 -0.267098 -3.113079 42 1 0 -3.617266 2.116855 2.212832 43 1 0 3.102701 -1.306997 3.218064 44 1 0 -2.868355 4.390832 -1.197388 45 1 0 5.151736 -1.158894 2.201023 46 1 0 3.066779 0.081966 -1.342963 47 1 0 7.279544 -0.433527 1.215494 48 1 0 5.212842 0.803177 -2.350542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447545 0.000000 3 F 8.756064 4.676616 0.000000 4 O 4.599123 4.266526 6.292452 0.000000 5 N 5.072891 3.508901 6.082852 2.956850 0.000000 6 N 2.559972 5.326633 8.706153 3.095297 4.812076 7 N 5.959377 4.645548 6.400292 2.824019 1.353540 8 N 7.158735 4.715448 5.971791 4.771466 2.188060 9 N 9.348215 12.816128 15.749462 9.488641 11.063012 10 C 3.850529 2.891851 5.669503 1.406740 2.467296 11 C 2.834544 3.106580 6.372967 2.392291 3.830002 12 C 3.662258 2.942179 6.368488 2.406886 1.449592 13 C 5.014758 2.369980 4.133579 2.419510 2.854946 14 C 3.921505 4.113772 6.399004 2.823958 5.019392 15 C 1.745002 4.151668 7.839505 3.014374 4.312100 16 C 5.234346 1.352250 3.588357 3.734369 3.370538 17 C 6.251501 3.613645 3.610509 2.745685 3.611480 18 C 2.534376 6.247820 9.963440 4.362981 5.656983 19 C 6.542993 2.333216 2.343786 4.864588 4.395756 20 C 7.400468 4.108196 2.353812 4.133643 4.584905 21 C 5.942646 3.578368 5.809643 4.188057 1.340479 22 C 1.715572 6.007037 10.147552 5.110706 5.867793 23 C 7.498201 3.587457 1.341118 4.989320 4.889325 24 C 3.981731 7.623073 11.116135 5.149188 6.608520 25 C 7.096918 5.190816 6.299213 4.031717 2.089359 26 C 4.705609 8.724239 12.423140 6.529985 7.786950 27 C 4.969343 8.023281 11.039908 4.837741 6.616361 28 C 6.079657 9.992725 13.521738 7.446060 8.793730 29 C 6.287598 9.384453 12.256642 6.009582 7.771981 30 C 6.759770 10.289935 13.447081 7.223503 8.787846 31 C 8.190848 11.682916 14.707509 8.451954 10.026385 32 H 2.775398 2.359296 6.081143 3.304565 4.076100 33 H 3.333472 3.905584 7.418988 2.568311 2.075151 34 H 3.345557 2.319206 6.386650 3.352744 2.059653 35 H 4.388533 4.965141 6.944884 2.534288 5.202086 36 H 4.788110 3.922915 5.468090 3.116650 5.151379 37 H 3.828661 4.627749 7.093447 3.850229 5.928619 38 H 5.211517 4.585144 6.350980 0.972459 2.488238 39 H 6.458556 4.491724 4.493326 2.328192 3.845328 40 H 6.949458 2.570409 2.608372 5.836153 5.086480 41 H 8.353378 5.191106 2.597603 4.752488 5.389991 42 H 5.823403 3.153917 5.820761 4.844388 2.128130 43 H 2.452324 6.816133 11.106272 6.150251 6.683231 44 H 8.042832 6.192905 6.754534 4.632544 3.130244 45 H 4.439159 8.713972 12.667755 7.039927 8.076172 46 H 4.898791 7.390803 10.111818 3.885684 5.902988 47 H 6.780137 10.858492 14.518256 8.492358 9.728034 48 H 7.108727 9.848648 12.366947 6.150882 8.036156 6 7 8 9 10 6 N 0.000000 7 N 5.130919 0.000000 8 N 6.980968 2.254658 0.000000 9 N 7.613047 10.701972 12.773885 0.000000 10 C 3.203995 2.980903 4.422749 10.336338 0.000000 11 C 2.491424 4.471286 5.863727 10.046701 1.558399 12 C 3.552367 2.430119 3.603148 10.356773 1.548989 13 C 4.652622 3.361951 4.200922 11.781996 1.536027 14 C 3.034020 5.406787 6.924404 10.127168 2.553791 15 C 1.297393 4.929363 6.487568 8.870016 2.547057 16 C 5.509844 4.206635 4.388736 12.887681 2.574337 17 C 5.476227 3.642833 4.505057 12.168949 2.548344 18 C 1.379285 6.027197 7.803732 6.865023 4.411556 19 C 6.842720 5.100558 4.858307 14.185881 3.864236 20 C 6.815711 4.633461 4.962504 13.525018 3.842608 21 C 6.050428 2.199998 1.323596 12.306592 3.532713 22 C 2.314073 6.501499 7.985514 7.766226 4.791519 23 C 7.381027 5.253260 5.107467 14.451001 4.328394 24 C 2.458189 6.739658 8.671895 5.389484 5.516623 25 C 6.441404 1.321874 1.355356 11.807814 4.084369 26 C 3.736647 7.971216 9.819226 4.831086 6.818447 27 C 2.840559 6.468498 8.574301 4.833136 5.549044 28 C 4.874253 8.818887 10.746831 3.508371 7.911959 29 C 4.223384 7.482191 9.618068 3.510838 6.843099 30 C 5.069673 8.601785 10.656039 2.595177 7.923579 31 C 6.470796 9.733092 11.803175 1.159978 9.245102 32 H 3.327846 4.961373 5.978201 10.940488 2.140916 33 H 2.965212 2.719899 4.199254 9.371926 2.164641 34 H 3.992156 3.305030 3.917175 11.000862 2.197825 35 H 2.807964 5.333932 7.108464 9.346494 2.829768 36 H 4.068250 5.512305 6.828326 11.091063 2.771339 37 H 3.274031 6.411414 7.882280 10.192400 3.500379 38 H 3.769492 1.991886 4.080874 9.654948 1.935044 39 H 5.247454 3.537258 4.820721 11.465048 2.713311 40 H 7.578193 5.923906 5.387099 15.028996 4.725791 41 H 7.555216 5.216220 5.562858 13.930773 4.711330 42 H 6.376783 3.227867 2.152811 12.903071 3.923823 43 H 3.356697 7.349562 8.733165 7.730937 5.807625 44 H 7.162434 2.101161 2.150427 12.006481 4.923414 45 H 4.092259 8.424605 10.125502 5.632544 7.124983 46 H 2.470898 5.658522 7.830192 5.651120 4.747796 47 H 5.837135 9.797644 11.665849 3.490330 8.899291 48 H 4.855471 7.570317 9.760548 3.494354 7.156840 11 12 13 14 15 11 C 0.000000 12 C 2.550150 0.000000 13 C 2.526953 2.528196 0.000000 14 C 1.532164 3.911001 3.075512 0.000000 15 C 1.507550 2.900936 3.871138 2.495344 0.000000 16 C 3.166785 3.089048 1.393915 3.837183 4.492216 17 C 3.567791 3.637752 1.394828 3.629353 4.913081 18 C 3.672887 4.412501 5.890527 4.293126 2.217773 19 C 4.447831 4.388245 2.448947 4.860512 5.832099 20 C 4.745345 4.797412 2.438496 4.690363 6.169097 21 C 4.829059 2.528325 3.454091 6.031511 5.414297 22 C 3.915542 4.551051 6.182107 4.770851 2.436354 23 C 5.075908 5.073180 2.792469 5.193890 6.529782 24 C 4.941020 5.525026 7.021555 5.352039 3.586016 25 C 5.611901 3.475094 4.081653 6.530227 6.171595 26 C 6.160789 6.701528 8.326430 6.590522 4.723044 27 C 5.225065 5.715765 7.010250 5.437927 4.126062 28 C 7.354428 7.815979 9.424262 7.675291 5.972867 29 C 6.586536 6.985845 8.278660 6.706076 5.510845 30 C 7.538265 7.940665 9.404403 7.726409 6.302931 31 C 8.918908 9.264477 10.706121 9.040185 7.720017 32 H 1.093382 2.820767 2.635664 2.149382 2.110247 33 H 2.842495 1.091651 3.462386 4.184289 2.624888 34 H 2.746848 1.088992 2.863465 4.225048 3.072996 35 H 2.167534 4.191448 3.541187 1.090528 2.755688 36 H 2.171143 4.245607 2.704382 1.092571 3.447558 37 H 2.163740 4.706239 4.018268 1.092476 2.726289 38 H 3.224412 2.423732 2.714018 3.780827 3.754345 39 H 3.755617 3.879083 2.130386 3.635580 4.939359 40 H 5.160542 5.068690 3.424296 5.640712 6.474730 41 H 5.626592 5.705153 3.422474 5.393584 7.024864 42 H 4.987391 2.864318 3.750281 6.270813 5.569809 43 H 4.950342 5.421585 7.181627 5.814088 3.495954 44 H 6.467036 4.458228 4.879843 7.253503 7.020870 45 H 6.340124 6.916723 8.606932 6.866281 4.847059 46 H 4.581330 5.072071 6.149966 4.720221 3.725644 47 H 8.290079 8.740096 10.415184 8.632539 6.866606 48 H 7.053205 7.387453 8.514892 7.058618 6.143774 16 17 18 19 20 16 C 0.000000 17 C 2.370060 0.000000 18 C 6.631065 6.796995 0.000000 19 C 1.383879 2.783047 7.992845 0.000000 20 C 2.756229 1.390725 8.135918 2.424616 0.000000 21 C 3.511238 4.142399 6.840626 4.229928 4.775178 22 C 6.655901 7.280763 1.367541 8.011494 8.551119 23 C 2.364914 2.384067 8.635718 1.385950 1.384954 24 C 7.901215 7.770000 1.475746 9.254667 9.142822 25 C 4.684818 4.168951 7.312195 5.295780 4.831725 26 C 9.124146 9.134277 2.510105 10.489590 10.501692 27 C 8.075329 7.529748 2.484097 9.381381 8.907558 28 C 10.313565 10.122944 3.780554 11.671595 11.503142 29 C 9.394089 8.695160 3.763736 10.681904 10.061290 30 C 10.435931 9.928325 4.269872 11.760446 11.305419 31 C 11.783687 11.147587 5.705051 13.093135 12.514168 32 H 2.751716 3.852274 4.310132 3.982165 4.822577 33 H 4.138815 4.471535 3.620769 5.461669 5.723606 34 H 2.924600 4.159751 4.699910 4.203370 5.157444 35 H 4.563471 3.834556 4.109970 5.585462 4.990532 36 H 3.374577 3.008031 5.356442 4.161835 3.856607 37 H 4.556728 4.633084 4.321234 5.525524 5.586849 38 H 3.998112 2.872220 4.912571 5.046041 4.186708 39 H 3.350816 1.082976 6.587537 3.865987 2.145395 40 H 2.151574 3.865428 8.648023 1.082436 3.409938 41 H 3.839268 2.163310 8.902348 3.399840 1.083110 42 H 3.411852 4.629059 7.092805 4.057449 5.141954 43 H 7.573178 8.317759 2.212477 8.918526 9.575294 44 H 5.569443 4.708160 8.037844 6.063985 5.262037 45 H 9.261654 9.535454 2.740540 10.627962 10.875903 46 H 7.299155 6.559337 2.673340 8.562777 7.928549 47 H 11.252513 11.157801 4.654835 12.618329 12.535820 48 H 9.719899 8.765989 4.630878 10.953671 10.099612 21 22 23 24 25 21 C 0.000000 22 C 6.888715 0.000000 23 C 4.790000 8.844730 0.000000 24 C 7.845613 2.538079 9.783771 0.000000 25 C 2.091453 7.715807 5.335765 8.017221 0.000000 26 C 8.967399 3.031172 11.090853 1.400533 9.216193 27 C 7.919767 3.764269 9.722159 1.400281 7.730251 28 C 9.998976 4.411517 12.189289 2.421726 10.036244 29 C 9.067692 4.947200 10.952401 2.422053 8.685681 30 C 10.045188 5.208376 12.127982 2.794310 9.796634 31 C 11.277616 6.619639 13.399562 4.229511 10.877651 32 H 4.832282 4.221188 4.847518 5.693952 5.970416 33 H 3.239599 3.841416 6.110358 4.619372 3.884517 34 H 2.644689 4.519520 5.146621 5.959082 4.136389 35 H 6.341901 4.880956 5.734997 4.917895 6.512079 36 H 6.018043 5.792051 4.337744 6.412775 6.494600 37 H 6.909567 4.657468 5.956254 5.392166 7.551051 38 H 3.703356 5.655025 5.087661 5.588696 3.183267 39 H 4.591245 7.261549 3.369152 7.389800 4.178225 40 H 4.721418 8.516816 2.161383 9.974404 6.027214 41 H 5.578938 9.420923 2.144231 9.812037 5.304411 42 H 1.080339 6.937283 4.871461 8.216898 3.150802 43 H 7.627947 1.079886 9.814961 2.943132 8.520485 44 H 3.135710 8.552638 5.899264 8.606977 1.080421 45 H 9.179535 2.743486 11.344670 2.162269 9.653072 46 H 7.234089 4.026622 8.808131 2.146568 6.926274 47 H 10.896787 5.074348 13.184694 3.404356 10.996249 48 H 9.338248 5.885681 11.093685 3.405002 8.719074 26 27 28 29 30 26 C 0.000000 27 C 2.413562 0.000000 28 C 1.385487 2.788334 0.000000 29 C 2.788693 1.385938 2.426128 0.000000 30 C 2.408183 2.407882 1.399911 1.399302 0.000000 31 C 3.720076 3.720306 2.454078 2.454114 1.435202 32 H 6.804477 6.148640 8.074175 7.527162 8.391001 33 H 5.755675 4.835387 6.831388 6.073457 6.968447 34 H 7.022348 6.368002 8.230411 7.677882 8.519991 35 H 6.214667 4.757377 7.165188 5.938318 7.047420 36 H 7.671797 6.419190 8.740137 7.657996 8.735345 37 H 6.495181 5.648386 7.608449 6.895324 7.784185 38 H 6.946062 5.181157 7.788246 6.257345 7.490153 39 H 8.782673 6.971364 9.663529 8.044079 9.336423 40 H 11.151275 10.208757 12.382051 11.536571 12.559671 41 H 11.193895 9.449018 12.122488 10.524067 11.819096 42 H 9.270586 8.456631 10.384337 9.662206 10.563006 43 H 2.928656 4.300835 4.257657 5.301509 5.283764 44 H 9.809573 8.169658 10.522305 9.006100 10.156025 45 H 1.084265 3.402102 2.131609 3.872799 3.385054 46 H 3.392202 1.083446 3.871727 2.146025 3.393300 47 H 2.146693 3.872289 1.083970 3.408116 2.157632 48 H 3.872756 2.147699 3.408083 1.084071 2.156798 31 32 33 34 35 31 C 0.000000 32 H 9.797637 0.000000 33 H 8.283024 3.311595 0.000000 34 H 9.884487 2.594064 1.778270 0.000000 35 H 8.296518 3.058433 4.283882 4.731374 0.000000 36 H 10.022790 2.492566 4.744043 4.530821 1.775879 37 H 9.102777 2.474434 4.898324 4.857208 1.774384 38 H 8.657305 4.035025 2.571719 3.478729 3.481425 39 H 10.486675 4.308338 4.507228 4.616543 3.521423 40 H 13.919105 4.511911 6.142093 4.679047 6.460704 41 H 12.964211 5.798781 6.570445 6.157027 5.546912 42 H 11.843679 4.756046 3.633114 2.541031 6.740966 43 H 6.623787 5.156421 4.671708 5.293627 5.939089 44 H 11.141904 6.907488 4.774698 5.188062 7.118848 45 H 4.583626 6.829620 6.007140 7.072638 6.649588 46 H 4.597309 5.588582 4.294822 5.835990 3.951587 47 H 2.675982 8.948306 7.743992 9.086802 8.166753 48 H 2.675724 8.058906 6.526701 8.182842 6.181207 36 37 38 39 40 36 H 0.000000 37 H 1.772357 0.000000 38 H 3.980672 4.815721 0.000000 39 H 3.155141 4.693479 2.392793 0.000000 40 H 4.969141 6.178636 6.023623 4.948345 0.000000 41 H 4.522230 6.288770 4.733419 2.493963 4.298039 42 H 6.243959 7.042093 4.520917 5.249663 4.317266 43 H 6.830604 5.624082 6.643443 8.319279 9.356607 44 H 7.182388 8.307107 3.707287 4.552791 6.826339 45 H 7.954157 6.661619 7.496516 9.294613 11.201797 46 H 5.624777 5.089806 4.226016 5.944785 9.442479 47 H 9.709421 8.496448 8.833391 10.724287 13.291485 48 H 7.926381 7.340312 6.314760 8.009344 11.865670 41 42 43 44 45 41 H 0.000000 42 H 6.036530 0.000000 43 H 10.464056 7.608627 0.000000 44 H 5.534827 4.166705 9.360287 0.000000 45 H 11.637917 9.360879 2.292346 10.328142 0.000000 46 H 8.425810 7.839701 4.767963 7.335758 4.294952 47 H 13.175585 11.235640 4.713731 11.492446 2.454586 48 H 10.459324 10.026012 6.317824 8.916657 4.956834 46 47 48 46 H 0.000000 47 H 4.955686 0.000000 48 H 2.478093 4.303174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834786 0.0626960 0.0596568 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9157456690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8736256072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000108 -0.000043 -0.000091 Rot= 1.000000 -0.000027 0.000025 -0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3237 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2702 1516. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609232 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003966 0.000007160 0.000030527 2 9 0.000018216 0.000012879 -0.000015861 3 9 0.000007163 -0.000002610 0.000000040 4 8 0.000039224 -0.000040022 -0.000011281 5 7 -0.000039027 -0.000052172 -0.000098199 6 7 0.000014320 0.000012592 -0.000044312 7 7 0.000047484 0.000015372 0.000058781 8 7 -0.000094542 0.000038069 0.000005975 9 7 -0.000016127 0.000039546 -0.000110522 10 6 0.000025244 0.000018578 -0.000031301 11 6 -0.000008958 -0.000017192 0.000011326 12 6 0.000007757 -0.000012540 0.000022476 13 6 -0.000001282 -0.000014848 0.000041470 14 6 -0.000001343 0.000006559 0.000003940 15 6 -0.000001059 -0.000003765 -0.000013560 16 6 -0.000005755 0.000002114 -0.000004414 17 6 -0.000011224 -0.000007437 -0.000012536 18 6 -0.000006916 -0.000011258 -0.000006039 19 6 0.000020753 -0.000005075 0.000016768 20 6 0.000011298 0.000012563 -0.000005484 21 6 0.000066970 0.000098105 0.000010043 22 6 -0.000014589 -0.000009051 -0.000003220 23 6 -0.000023533 0.000008867 -0.000002872 24 6 -0.000015501 0.000024395 0.000002014 25 6 -0.000009865 -0.000059166 0.000057074 26 6 0.000002949 -0.000023006 0.000015324 27 6 -0.000006087 0.000004624 -0.000004360 28 6 0.000061254 0.000006743 0.000009415 29 6 -0.000023895 0.000003791 -0.000011227 30 6 -0.000061915 0.000031694 -0.000111480 31 6 0.000058100 -0.000073816 0.000225745 32 1 -0.000003026 0.000015975 -0.000014505 33 1 -0.000004548 -0.000009438 0.000015933 34 1 -0.000011126 -0.000013053 0.000009819 35 1 0.000003045 0.000002374 -0.000012170 36 1 0.000003515 0.000005451 0.000000882 37 1 -0.000003340 0.000003728 0.000000783 38 1 -0.000012029 0.000010014 0.000003631 39 1 -0.000013609 -0.000003115 -0.000002610 40 1 -0.000003200 -0.000001304 0.000000506 41 1 -0.000000698 0.000003685 -0.000002628 42 1 0.000005225 -0.000010168 -0.000012608 43 1 -0.000000396 -0.000005454 -0.000001991 44 1 0.000000902 -0.000007351 0.000012663 45 1 0.000003330 -0.000000612 -0.000019460 46 1 0.000001232 0.000001542 -0.000000227 47 1 -0.000003486 -0.000003212 -0.000004372 48 1 -0.000004874 -0.000000755 0.000002104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225745 RMS 0.000034060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239486 RMS 0.000022855 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.61D-08 DEPred=-5.14D-07 R= 1.09D-01 Trust test= 1.09D-01 RLast= 8.92D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00290 0.00383 0.00502 0.00682 0.00740 Eigenvalues --- 0.00936 0.01078 0.01249 0.01479 0.01575 Eigenvalues --- 0.01612 0.01709 0.01781 0.01799 0.01998 Eigenvalues --- 0.02081 0.02104 0.02153 0.02160 0.02172 Eigenvalues --- 0.02189 0.02191 0.02203 0.02211 0.02213 Eigenvalues --- 0.02219 0.02243 0.02249 0.02277 0.02279 Eigenvalues --- 0.02290 0.02373 0.02428 0.02495 0.02546 Eigenvalues --- 0.02562 0.02679 0.03810 0.04071 0.04912 Eigenvalues --- 0.05022 0.05419 0.05611 0.05682 0.05809 Eigenvalues --- 0.06391 0.06956 0.07557 0.09244 0.12701 Eigenvalues --- 0.14532 0.15823 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16020 0.16039 0.16068 0.16164 0.16924 Eigenvalues --- 0.17466 0.19011 0.19758 0.21868 0.22297 Eigenvalues --- 0.22442 0.22750 0.23207 0.23539 0.24041 Eigenvalues --- 0.24118 0.24329 0.24693 0.24911 0.24970 Eigenvalues --- 0.24999 0.25109 0.25176 0.25405 0.26744 Eigenvalues --- 0.27359 0.28130 0.28669 0.29028 0.29475 Eigenvalues --- 0.30274 0.31629 0.32710 0.33744 0.34497 Eigenvalues --- 0.34524 0.34595 0.34659 0.34921 0.35110 Eigenvalues --- 0.35335 0.35429 0.35488 0.35493 0.35565 Eigenvalues --- 0.35641 0.35702 0.35737 0.35946 0.36038 Eigenvalues --- 0.36429 0.38926 0.40264 0.41951 0.42511 Eigenvalues --- 0.43082 0.43334 0.44861 0.45783 0.46222 Eigenvalues --- 0.46766 0.46883 0.47156 0.47631 0.47711 Eigenvalues --- 0.47886 0.48196 0.48478 0.49516 0.52263 Eigenvalues --- 0.52985 0.53214 0.54847 0.56475 0.60630 Eigenvalues --- 0.62327 0.65557 1.28361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.44162253D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78827 0.73156 -0.25494 -0.18398 -0.13021 RFO-DIIS coefs: 0.04310 0.01506 -0.00886 Iteration 1 RMS(Cart)= 0.00078994 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29758 0.00002 -0.00009 0.00006 -0.00004 3.29754 R2 3.24196 -0.00002 0.00009 -0.00007 0.00001 3.24198 R3 2.55538 -0.00001 -0.00000 -0.00001 -0.00002 2.55537 R4 2.53435 -0.00001 -0.00001 0.00001 -0.00000 2.53435 R5 2.65835 0.00001 0.00012 -0.00010 0.00001 2.65837 R6 1.83768 0.00001 0.00003 -0.00001 0.00002 1.83770 R7 2.55782 -0.00007 0.00019 -0.00021 -0.00002 2.55780 R8 2.73933 0.00003 0.00004 -0.00002 0.00002 2.73936 R9 2.53314 0.00003 -0.00010 0.00011 0.00000 2.53314 R10 2.45172 0.00002 -0.00003 0.00004 0.00001 2.45173 R11 2.60647 -0.00000 -0.00005 0.00002 -0.00003 2.60644 R12 2.49798 0.00002 -0.00002 0.00003 0.00001 2.49799 R13 2.50123 -0.00000 0.00008 -0.00010 -0.00001 2.50122 R14 2.56125 -0.00001 -0.00006 0.00004 -0.00003 2.56122 R15 2.19204 0.00004 -0.00004 0.00004 -0.00000 2.19204 R16 2.94495 -0.00003 0.00015 -0.00018 -0.00003 2.94492 R17 2.92717 0.00003 0.00001 0.00001 0.00002 2.92718 R18 2.90267 -0.00000 -0.00023 0.00023 0.00000 2.90267 R19 2.89537 -0.00001 -0.00000 0.00000 0.00000 2.89537 R20 2.84886 -0.00002 0.00010 -0.00010 0.00000 2.84886 R21 2.06619 -0.00001 0.00010 -0.00010 0.00000 2.06619 R22 2.06292 -0.00001 -0.00001 0.00001 0.00000 2.06292 R23 2.05790 0.00002 0.00005 -0.00004 0.00001 2.05790 R24 2.63412 -0.00003 -0.00009 0.00011 0.00002 2.63413 R25 2.63584 0.00002 -0.00008 0.00005 -0.00002 2.63582 R26 2.06080 0.00001 -0.00006 0.00006 -0.00000 2.06080 R27 2.06466 -0.00001 0.00004 -0.00004 0.00000 2.06466 R28 2.06448 -0.00000 0.00002 -0.00002 -0.00000 2.06448 R29 2.61515 -0.00001 0.00000 -0.00002 -0.00001 2.61514 R30 2.62809 -0.00000 0.00004 -0.00002 0.00002 2.62811 R31 2.04653 -0.00001 -0.00000 0.00001 0.00000 2.04653 R32 2.58428 0.00001 -0.00001 0.00002 0.00001 2.58429 R33 2.78876 -0.00001 -0.00000 0.00001 0.00000 2.78876 R34 2.61907 0.00002 0.00001 0.00001 0.00002 2.61908 R35 2.04551 0.00000 -0.00001 0.00002 0.00000 2.04551 R36 2.61718 0.00001 -0.00003 0.00001 -0.00001 2.61717 R37 2.04678 0.00000 -0.00001 0.00001 0.00000 2.04678 R38 2.04154 -0.00001 0.00004 -0.00005 -0.00000 2.04154 R39 2.04069 -0.00000 -0.00001 0.00000 -0.00000 2.04069 R40 2.64662 0.00002 -0.00007 0.00007 -0.00000 2.64662 R41 2.64615 0.00000 -0.00005 0.00005 -0.00000 2.64615 R42 2.04170 -0.00001 0.00005 -0.00006 -0.00001 2.04169 R43 2.61819 0.00001 -0.00001 0.00001 -0.00001 2.61818 R44 2.04896 -0.00002 0.00006 -0.00005 0.00000 2.04897 R45 2.61904 -0.00001 0.00003 -0.00003 -0.00000 2.61904 R46 2.04742 -0.00000 0.00002 -0.00002 0.00000 2.04742 R47 2.64545 -0.00000 -0.00004 0.00004 0.00000 2.64545 R48 2.04841 -0.00000 0.00001 -0.00001 0.00000 2.04841 R49 2.64430 0.00003 -0.00005 0.00005 0.00000 2.64430 R50 2.04860 -0.00000 0.00001 -0.00000 0.00000 2.04860 R51 2.71214 -0.00002 0.00007 -0.00007 0.00000 2.71214 A1 1.56204 -0.00001 0.00008 -0.00008 -0.00000 1.56204 A2 1.87511 -0.00001 0.00025 -0.00032 -0.00007 1.87504 A3 2.09734 0.00003 0.00018 -0.00011 0.00007 2.09741 A4 1.91105 -0.00002 -0.00014 0.00013 -0.00001 1.91105 A5 2.26764 -0.00001 0.00001 -0.00001 -0.00000 2.26764 A6 1.95241 -0.00003 0.00011 -0.00013 -0.00002 1.95239 A7 1.79225 -0.00002 0.00045 -0.00048 -0.00003 1.79223 A8 1.79145 -0.00008 0.00057 -0.00061 -0.00004 1.79141 A9 1.87553 -0.00002 0.00041 -0.00044 -0.00003 1.87550 A10 1.90143 0.00004 0.00023 -0.00019 0.00004 1.90147 A11 1.92915 0.00002 0.00009 -0.00002 0.00007 1.92922 A12 1.92517 -0.00001 0.00013 -0.00013 0.00000 1.92517 A13 1.91100 0.00000 -0.00041 0.00036 -0.00005 1.91095 A14 1.92109 -0.00002 -0.00043 0.00040 -0.00003 1.92106 A15 1.94503 0.00001 -0.00007 0.00004 -0.00003 1.94500 A16 1.96075 -0.00001 0.00033 -0.00032 0.00001 1.96075 A17 1.85619 -0.00001 -0.00003 0.00002 -0.00001 1.85618 A18 1.92597 0.00000 0.00010 -0.00008 0.00002 1.92599 A19 1.89800 0.00000 -0.00019 0.00020 0.00001 1.89801 A20 1.87420 0.00001 -0.00017 0.00017 0.00000 1.87421 A21 1.93196 0.00005 0.00017 -0.00011 0.00006 1.93201 A22 1.89668 -0.00001 0.00006 -0.00000 0.00006 1.89674 A23 1.87808 -0.00002 -0.00014 0.00007 -0.00007 1.87801 A24 1.90039 -0.00001 -0.00003 0.00004 0.00001 1.90040 A25 1.94882 -0.00002 -0.00011 0.00007 -0.00005 1.94877 A26 1.90711 0.00000 0.00006 -0.00006 0.00000 1.90711 A27 2.14469 -0.00006 -0.00042 0.00034 -0.00007 2.14462 A28 2.10701 0.00006 0.00029 -0.00023 0.00006 2.10707 A29 2.03146 0.00000 0.00013 -0.00011 0.00002 2.03148 A30 1.92575 0.00001 -0.00017 0.00016 -0.00001 1.92574 A31 1.92863 -0.00001 0.00001 -0.00003 -0.00002 1.92861 A32 1.91851 -0.00001 0.00007 -0.00007 -0.00000 1.91851 A33 1.90018 -0.00000 0.00004 -0.00003 0.00001 1.90018 A34 1.89794 0.00000 0.00002 -0.00001 0.00002 1.89796 A35 1.89216 0.00000 0.00003 -0.00002 0.00001 1.89217 A36 1.98570 0.00002 -0.00010 0.00011 0.00002 1.98571 A37 2.11342 -0.00002 0.00006 -0.00005 0.00001 2.11343 A38 2.18402 -0.00000 0.00004 -0.00006 -0.00003 2.18400 A39 2.08228 -0.00004 -0.00017 0.00016 -0.00001 2.08226 A40 2.04235 0.00002 0.00023 -0.00020 0.00003 2.04238 A41 2.15854 0.00002 -0.00006 0.00004 -0.00002 2.15852 A42 2.13256 -0.00000 -0.00008 0.00008 -0.00001 2.13255 A43 2.06017 0.00001 0.00002 -0.00001 0.00001 2.06018 A44 2.09043 -0.00001 0.00007 -0.00007 0.00000 2.09043 A45 2.00363 0.00001 -0.00000 0.00002 0.00002 2.00365 A46 2.07380 -0.00000 -0.00000 0.00001 0.00001 2.07381 A47 2.20568 -0.00001 0.00001 -0.00004 -0.00003 2.20565 A48 2.04653 -0.00001 0.00000 0.00000 0.00000 2.04653 A49 2.11164 0.00000 0.00001 0.00001 0.00001 2.11165 A50 2.12501 0.00000 -0.00001 -0.00001 -0.00002 2.12500 A51 2.06629 -0.00000 0.00001 -0.00002 -0.00000 2.06628 A52 2.12002 -0.00000 0.00001 -0.00001 0.00000 2.12002 A53 2.09688 0.00000 -0.00002 0.00002 0.00000 2.09688 A54 1.92742 0.00006 -0.00024 0.00028 0.00003 1.92745 A55 2.14160 -0.00004 0.00016 -0.00015 0.00001 2.14162 A56 2.21414 -0.00002 0.00009 -0.00013 -0.00005 2.21409 A57 1.92097 0.00001 -0.00009 0.00007 -0.00002 1.92095 A58 2.11066 -0.00001 0.00011 -0.00008 0.00003 2.11069 A59 2.25147 -0.00000 -0.00002 0.00001 -0.00002 2.25145 A60 2.06824 0.00000 -0.00003 0.00001 -0.00001 2.06822 A61 2.08397 0.00000 0.00002 -0.00001 0.00001 2.08398 A62 2.13098 -0.00000 0.00000 0.00000 0.00000 2.13099 A63 2.12099 0.00000 0.00002 -0.00003 -0.00001 2.12099 A64 2.08483 -0.00001 -0.00001 0.00000 -0.00001 2.08482 A65 2.07736 0.00001 -0.00001 0.00003 0.00002 2.07738 A66 2.00246 0.00006 -0.00063 0.00068 0.00005 2.00250 A67 2.12377 -0.00003 0.00032 -0.00036 -0.00003 2.12374 A68 2.15695 -0.00003 0.00031 -0.00032 -0.00001 2.15693 A69 2.10732 0.00000 0.00001 -0.00001 -0.00000 2.10732 A70 2.10191 0.00000 -0.00006 0.00004 -0.00001 2.10190 A71 2.07388 -0.00000 0.00005 -0.00003 0.00002 2.07390 A72 2.10754 -0.00000 -0.00005 0.00002 -0.00002 2.10752 A73 2.07772 0.00000 -0.00006 0.00006 -0.00000 2.07772 A74 2.09792 0.00000 0.00011 -0.00008 0.00003 2.09794 A75 2.08859 -0.00002 0.00006 -0.00007 -0.00000 2.08858 A76 2.09898 0.00001 0.00004 -0.00002 0.00002 2.09899 A77 2.09560 0.00001 -0.00010 0.00009 -0.00001 2.09559 A78 2.08836 -0.00001 0.00010 -0.00009 0.00001 2.08837 A79 2.09983 -0.00000 -0.00000 -0.00000 -0.00001 2.09983 A80 2.09500 0.00001 -0.00010 0.00009 -0.00001 2.09499 A81 2.09717 0.00002 -0.00012 0.00012 0.00000 2.09717 A82 2.09261 -0.00006 0.00004 -0.00009 -0.00005 2.09256 A83 2.09340 0.00004 0.00008 -0.00003 0.00005 2.09345 A84 3.13882 0.00024 0.00114 0.00200 0.00314 3.14196 A85 3.14084 0.00001 0.00011 0.00001 0.00012 3.14096 D1 0.00704 -0.00001 -0.00009 -0.00002 -0.00010 0.00694 D2 3.13907 -0.00001 -0.00023 0.00021 -0.00002 3.13905 D3 -0.00541 0.00001 0.00050 -0.00041 0.00009 -0.00533 D4 3.12294 0.00000 0.00005 -0.00008 -0.00003 3.12292 D5 -2.84226 -0.00000 -0.00113 0.00060 -0.00053 -2.84278 D6 -0.75644 -0.00001 -0.00060 0.00009 -0.00052 -0.75696 D7 1.35652 -0.00000 -0.00093 0.00045 -0.00049 1.35603 D8 3.03624 -0.00001 -0.00008 0.00024 0.00016 3.03640 D9 0.01051 -0.00003 -0.00046 0.00015 -0.00031 0.01020 D10 -1.02841 -0.00002 0.00011 0.00016 0.00026 -1.02815 D11 1.05775 -0.00000 0.00021 0.00014 0.00034 1.05809 D12 3.12090 -0.00001 0.00024 0.00010 0.00033 3.12124 D13 1.97060 0.00000 0.00057 0.00027 0.00084 1.97144 D14 -2.22643 0.00002 0.00067 0.00025 0.00092 -2.22551 D15 -0.16327 0.00001 0.00070 0.00021 0.00091 -0.16236 D16 -0.01680 0.00003 0.00056 -0.00021 0.00035 -0.01645 D17 3.13218 0.00001 0.00015 -0.00007 0.00008 3.13226 D18 -3.02769 0.00001 0.00011 -0.00029 -0.00019 -3.02788 D19 0.12128 -0.00002 -0.00030 -0.00015 -0.00045 0.12083 D20 -0.00652 0.00001 -0.00036 0.00044 0.00008 -0.00644 D21 -3.13810 0.00000 -0.00020 0.00021 0.00000 -3.13810 D22 0.00222 0.00000 0.00077 -0.00078 -0.00002 0.00220 D23 -3.12686 0.00000 0.00023 -0.00019 0.00004 -3.12682 D24 -0.00112 0.00002 0.00024 -0.00006 0.00018 -0.00094 D25 3.13521 0.00001 0.00009 0.00003 0.00012 3.13533 D26 0.01490 -0.00002 -0.00037 0.00015 -0.00022 0.01468 D27 -3.13446 0.00001 0.00006 0.00000 0.00006 -3.13439 D28 -0.00852 0.00000 0.00008 -0.00006 0.00002 -0.00850 D29 3.13845 0.00001 0.00023 -0.00015 0.00008 3.13853 D30 -0.92145 0.00000 -0.00020 -0.00008 -0.00027 -0.92172 D31 1.25022 0.00000 0.00013 -0.00040 -0.00027 1.24995 D32 -2.98730 0.00000 0.00009 -0.00035 -0.00026 -2.98756 D33 -2.99204 -0.00002 -0.00079 0.00049 -0.00030 -2.99234 D34 -0.82038 -0.00002 -0.00047 0.00017 -0.00030 -0.82067 D35 1.22529 -0.00002 -0.00051 0.00021 -0.00030 1.22500 D36 1.17453 0.00002 -0.00008 -0.00016 -0.00024 1.17429 D37 -2.93700 0.00002 0.00025 -0.00048 -0.00023 -2.93723 D38 -0.89133 0.00002 0.00021 -0.00044 -0.00023 -0.89156 D39 1.22999 0.00002 -0.00037 0.00031 -0.00007 1.22992 D40 -0.85394 0.00000 -0.00053 0.00035 -0.00017 -0.85411 D41 -2.96123 0.00002 -0.00052 0.00037 -0.00015 -2.96138 D42 -2.99850 0.00001 0.00034 -0.00042 -0.00007 -2.99858 D43 1.20076 -0.00001 0.00019 -0.00037 -0.00018 1.20058 D44 -0.90654 0.00001 0.00020 -0.00036 -0.00016 -0.90670 D45 -0.88789 -0.00001 -0.00036 0.00020 -0.00016 -0.88805 D46 -2.97182 -0.00003 -0.00052 0.00025 -0.00027 -2.97208 D47 1.20407 -0.00002 -0.00051 0.00026 -0.00024 1.20383 D48 -3.07253 -0.00001 0.00026 0.00018 0.00044 -3.07209 D49 0.06231 -0.00001 0.00039 0.00005 0.00044 0.06275 D50 1.14780 0.00000 -0.00005 0.00051 0.00046 1.14826 D51 -2.00054 0.00000 0.00008 0.00038 0.00046 -2.00008 D52 -0.97128 0.00004 0.00032 0.00019 0.00051 -0.97078 D53 2.16356 0.00004 0.00045 0.00006 0.00051 2.16407 D54 1.11838 -0.00000 0.00043 -0.00027 0.00017 1.11854 D55 -0.98399 -0.00000 0.00049 -0.00031 0.00018 -0.98381 D56 -3.07172 0.00000 0.00040 -0.00022 0.00018 -3.07154 D57 -1.07271 0.00001 -0.00002 0.00019 0.00017 -1.07254 D58 3.10811 0.00000 0.00003 0.00014 0.00018 3.10829 D59 1.02038 0.00001 -0.00006 0.00024 0.00018 1.02056 D60 -3.12421 -0.00000 0.00024 -0.00010 0.00015 -3.12406 D61 1.05661 -0.00001 0.00030 -0.00014 0.00016 1.05677 D62 -1.03112 -0.00000 0.00021 -0.00005 0.00016 -1.03096 D63 1.92880 -0.00000 -0.00007 0.00024 0.00017 1.92897 D64 -1.22349 -0.00000 -0.00023 0.00049 0.00026 -1.22324 D65 -2.17223 -0.00000 0.00017 -0.00002 0.00015 -2.17208 D66 0.95866 0.00000 0.00000 0.00023 0.00024 0.95890 D67 -0.10611 0.00000 -0.00011 0.00029 0.00017 -0.10593 D68 3.02479 0.00001 -0.00028 0.00054 0.00026 3.02505 D69 -0.00462 0.00000 -0.00011 0.00007 -0.00004 -0.00466 D70 3.13068 0.00000 0.00007 -0.00010 -0.00004 3.13065 D71 -3.13973 0.00000 -0.00024 0.00019 -0.00005 -3.13977 D72 -0.00443 0.00000 -0.00006 0.00002 -0.00004 -0.00447 D73 -3.13262 0.00000 -0.00011 0.00015 0.00003 -3.13259 D74 0.01642 0.00000 -0.00005 0.00011 0.00006 0.01648 D75 0.00264 0.00000 0.00001 0.00003 0.00004 0.00268 D76 -3.13150 0.00000 0.00007 -0.00001 0.00006 -3.13144 D77 3.13830 -0.00001 0.00023 -0.00022 0.00001 3.13831 D78 -0.00175 -0.00000 0.00018 -0.00017 0.00001 -0.00175 D79 0.00286 -0.00000 0.00006 -0.00005 0.00001 0.00287 D80 -3.13719 0.00000 0.00001 -0.00001 0.00000 -3.13718 D81 0.00053 -0.00000 0.00004 -0.00005 -0.00000 0.00053 D82 -3.14080 0.00000 -0.00006 0.00005 -0.00000 -3.14081 D83 3.13455 -0.00000 -0.00002 -0.00000 -0.00003 3.13452 D84 -0.00679 -0.00000 -0.00012 0.00010 -0.00003 -0.00682 D85 0.00308 -0.00001 -0.00082 0.00076 -0.00006 0.00302 D86 -3.12390 0.00000 -0.00032 0.00039 0.00006 -3.12384 D87 3.13106 -0.00001 -0.00023 0.00011 -0.00012 3.13094 D88 0.00408 -0.00000 0.00026 -0.00025 0.00001 0.00408 D89 -2.93370 0.00001 0.00060 0.00011 0.00071 -2.93299 D90 0.20972 0.00001 0.00081 -0.00011 0.00070 0.21042 D91 0.22200 0.00001 -0.00001 0.00077 0.00077 0.22277 D92 -2.91776 0.00001 0.00020 0.00056 0.00076 -2.91700 D93 -3.14115 -0.00000 0.00014 -0.00015 -0.00001 -3.14116 D94 0.00064 0.00000 -0.00001 0.00003 0.00003 0.00066 D95 -0.00112 -0.00000 0.00019 -0.00019 -0.00000 -0.00112 D96 3.14067 -0.00000 0.00005 -0.00002 0.00004 3.14071 D97 3.13953 0.00000 -0.00019 0.00020 0.00001 3.13954 D98 -0.00226 0.00000 -0.00005 0.00002 -0.00003 -0.00229 D99 -0.00232 0.00000 -0.00009 0.00010 0.00001 -0.00231 D100 3.13908 -0.00000 0.00005 -0.00008 -0.00003 3.13905 D101 -3.13080 -0.00000 0.00019 -0.00014 0.00004 -3.13076 D102 0.02355 -0.00000 0.00019 -0.00011 0.00008 0.02363 D103 0.00897 0.00000 -0.00002 0.00008 0.00005 0.00902 D104 -3.11986 0.00000 -0.00002 0.00010 0.00009 -3.11977 D105 3.13289 0.00000 -0.00019 0.00015 -0.00004 3.13286 D106 -0.00613 0.00000 -0.00019 0.00015 -0.00004 -0.00617 D107 -0.00692 -0.00000 0.00001 -0.00006 -0.00005 -0.00696 D108 3.13724 -0.00000 0.00002 -0.00006 -0.00005 3.13720 D109 -0.00501 -0.00000 0.00003 -0.00005 -0.00002 -0.00502 D110 -3.14018 0.00000 -0.00003 0.00003 0.00000 -3.14018 D111 3.12403 -0.00000 0.00002 -0.00008 -0.00005 3.12397 D112 -0.01114 -0.00000 -0.00003 -0.00000 -0.00004 -0.01118 D113 0.00094 0.00000 -0.00001 0.00002 0.00001 0.00095 D114 -3.13860 -0.00000 0.00005 -0.00003 0.00002 -3.13858 D115 3.13994 0.00000 -0.00002 0.00002 0.00001 3.13994 D116 0.00040 -0.00000 0.00004 -0.00003 0.00002 0.00042 D117 -0.00111 -0.00000 -0.00003 0.00001 -0.00002 -0.00113 D118 -3.13997 0.00000 -0.00008 0.00006 -0.00002 -3.13999 D119 3.13408 -0.00000 0.00003 -0.00007 -0.00004 3.13404 D120 -0.00478 -0.00000 -0.00002 -0.00002 -0.00004 -0.00482 D121 0.00313 0.00000 0.00002 0.00001 0.00003 0.00315 D122 -3.14120 0.00000 0.00007 -0.00004 0.00002 -3.14117 D123 -3.14051 0.00000 -0.00004 0.00006 0.00002 -3.14050 D124 -0.00165 0.00000 0.00001 0.00001 0.00001 -0.00164 Item Value Threshold Converged? Maximum Force 0.000239 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.005036 0.000006 NO RMS Displacement 0.000790 0.000004 NO Predicted change in Energy=-5.794588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763533 -1.700942 2.596145 2 9 0 -3.550228 -1.003427 1.765479 3 9 0 -6.991250 -0.955550 -1.401203 4 8 0 -0.814554 0.238632 -1.263688 5 7 0 -2.120329 2.018908 0.703279 6 7 0 1.556163 -1.052536 0.249921 7 7 0 -1.849299 2.726582 -0.418230 8 7 0 -3.661522 3.570121 0.624786 9 7 0 8.633614 0.987435 -1.673138 10 6 0 -1.514259 -0.221722 -0.133457 11 6 0 -0.878381 -1.580389 0.288726 12 6 0 -1.368220 0.817251 1.006107 13 6 0 -2.998627 -0.432450 -0.467563 14 6 0 -0.818426 -2.560244 -0.887633 15 6 0 0.489842 -1.408108 0.897820 16 6 0 -3.943139 -0.807551 0.486490 17 6 0 -3.470350 -0.244571 -1.766675 18 6 0 2.659470 -0.984054 1.074786 19 6 0 -5.286083 -0.989709 0.206453 20 6 0 -4.809352 -0.416659 -2.100737 21 6 0 -3.206571 2.527680 1.301709 22 6 0 2.417973 -1.300066 2.383219 23 6 0 -5.694903 -0.786326 -1.102128 24 6 0 3.954592 -0.574376 0.498022 25 6 0 -2.800615 3.644384 -0.419375 26 6 0 5.151946 -0.719630 1.209876 27 6 0 3.992004 -0.025241 -0.789548 28 6 0 6.357380 -0.317738 0.657633 29 6 0 5.192105 0.378158 -1.353330 30 6 0 6.380450 0.234305 -0.628629 31 6 0 7.626661 0.650440 -1.206205 32 1 0 -1.529625 -1.998195 1.061259 33 1 0 -0.314189 1.081556 1.110341 34 1 0 -1.736659 0.428312 1.954204 35 1 0 -0.159986 -2.176268 -1.667546 36 1 0 -1.814580 -2.712899 -1.309638 37 1 0 -0.435535 -3.525692 -0.548802 38 1 0 -1.012461 1.185543 -1.363115 39 1 0 -2.757346 0.037904 -2.531314 40 1 0 -5.983194 -1.277800 0.982797 41 1 0 -5.162954 -0.268342 -3.113701 42 1 0 -3.616836 2.117677 2.213140 43 1 0 3.102806 -1.307312 3.218145 44 1 0 -2.867921 4.390898 -1.197507 45 1 0 5.151908 -1.160645 2.200402 46 1 0 3.066424 0.083464 -1.342126 47 1 0 7.279683 -0.434965 1.214958 48 1 0 5.212441 0.804974 -2.349638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448040 0.000000 3 F 8.756200 4.676623 0.000000 4 O 4.598980 4.266437 6.292579 0.000000 5 N 5.073153 3.508189 6.082936 2.956922 0.000000 6 N 2.559973 5.326777 8.705968 3.094903 4.812057 7 N 5.959556 4.644859 6.400312 2.824073 1.353530 8 N 7.159012 4.714966 5.972722 4.771832 2.188081 9 N 9.348386 12.815366 15.747555 9.486634 11.061581 10 C 3.850604 2.891745 5.669489 1.406747 2.467361 11 C 2.834536 3.106839 6.372868 2.392259 3.830043 12 C 3.662497 2.941543 6.368393 2.406930 1.449605 13 C 5.014900 2.369970 4.133564 2.419575 2.855072 14 C 3.921441 4.114052 6.398636 2.824029 5.019421 15 C 1.744983 4.151959 7.839454 3.014187 4.312224 16 C 5.234648 1.352242 3.588352 3.734390 3.370238 17 C 6.251478 3.613635 3.610512 2.745857 3.612003 18 C 2.534372 6.248022 9.963319 4.362599 5.657056 19 C 6.543265 2.333226 2.343783 4.864639 4.395521 20 C 7.400481 4.108201 2.353811 4.133820 4.585339 21 C 5.942939 3.577974 5.810543 4.188406 1.340481 22 C 1.715579 6.007414 10.147611 5.110456 5.868047 23 C 7.498342 3.587469 1.341118 4.989434 4.889418 24 C 3.981724 7.623179 11.115925 5.148724 6.608473 25 C 7.097113 5.190150 6.299587 4.031929 2.089333 26 C 4.705623 8.724509 12.422986 6.529618 7.787311 27 C 4.969297 8.023108 11.039540 4.837089 6.615715 28 C 6.079656 9.992907 13.521521 7.445647 8.793950 29 C 6.287548 9.384249 12.256231 6.008947 7.771318 30 C 6.759742 10.289903 13.446746 7.222977 8.787607 31 C 8.190812 11.682852 14.707160 8.451450 10.026099 32 H 2.775393 2.359730 6.081132 3.304558 4.076052 33 H 3.333376 3.904908 7.418948 2.568443 2.075203 34 H 3.346157 2.318302 6.386278 3.352773 2.059615 35 H 4.388380 4.965376 6.944585 2.534424 5.202236 36 H 4.788096 3.923151 5.467592 3.116681 5.151244 37 H 3.828599 4.628070 7.092927 3.850306 5.928645 38 H 5.211687 4.584752 6.350720 0.972467 2.488344 39 H 6.458405 4.491710 4.493333 2.328435 3.846135 40 H 6.949839 2.570447 2.608347 5.836189 5.086073 41 H 8.353318 5.191111 2.597608 4.752699 5.390585 42 H 5.823760 3.153748 5.821930 4.844784 2.128138 43 H 2.452352 6.816557 11.106398 6.149999 6.683519 44 H 8.042995 6.192219 6.754838 4.632711 3.130211 45 H 4.439186 8.714416 12.667672 7.039643 8.076904 46 H 4.898713 7.390441 10.111371 3.884870 5.901867 47 H 6.780161 10.858784 14.518086 8.492001 9.728491 48 H 7.108668 9.848292 12.366448 6.150178 8.035139 6 7 8 9 10 6 N 0.000000 7 N 5.130821 0.000000 8 N 6.980954 2.254683 0.000000 9 N 7.612486 10.700041 12.771886 0.000000 10 C 3.203860 2.980913 4.423092 10.334989 0.000000 11 C 2.491413 4.471294 5.864006 10.045928 1.558382 12 C 3.552455 2.430168 3.603184 10.355867 1.548999 13 C 4.652462 3.361974 4.201575 11.780429 1.536028 14 C 3.034120 5.406807 6.924736 10.126406 2.553752 15 C 1.297400 4.929425 6.487768 8.869581 2.547050 16 C 5.509837 4.206279 4.388900 12.886453 2.574293 17 C 5.475883 3.643330 4.506385 12.166861 2.548375 18 C 1.379268 6.027182 7.803714 6.865001 4.411465 19 C 6.842672 5.100248 4.858626 14.184495 3.864194 20 C 6.815402 4.633865 4.963910 13.522856 3.842633 21 C 6.050441 2.199987 1.323589 12.304960 3.533105 22 C 2.314076 6.501663 7.985679 7.766651 4.791548 23 C 7.380844 5.253276 5.108375 14.449176 4.328381 24 C 2.458181 6.739510 8.671685 5.389474 5.516472 25 C 6.441314 1.321879 1.355341 11.805630 4.084512 26 C 3.736575 7.971483 9.819445 4.831961 6.818412 27 C 2.840625 6.467706 8.573413 4.832265 5.548693 28 C 4.874202 8.819011 10.746857 3.509588 7.911874 29 C 4.223431 7.481368 9.617082 3.509627 6.842753 30 C 5.069670 8.601423 10.655511 2.595178 7.923357 31 C 6.470810 9.732682 11.802548 1.159976 9.244884 32 H 3.327856 4.961310 5.978430 10.939942 2.140896 33 H 2.965281 2.720147 4.199208 9.371221 2.164656 34 H 3.992514 3.305023 3.917067 11.000581 2.197802 35 H 2.807956 5.334089 7.108905 9.345396 2.829794 36 H 4.068284 5.512147 6.828582 11.090056 2.771201 37 H 3.274343 6.411452 7.882567 10.192247 3.500340 38 H 3.769444 1.991961 4.081114 9.653088 1.935008 39 H 5.246969 3.538172 4.822350 11.462637 2.713372 40 H 7.578242 5.923432 5.387083 15.027852 4.725749 41 H 7.554829 5.216842 5.564565 13.928297 4.711369 42 H 6.376865 3.227858 2.152779 12.901710 3.924301 43 H 3.356691 7.349753 8.733326 7.731775 5.807670 44 H 7.162300 2.101146 2.150403 12.003962 4.923502 45 H 4.092120 8.425240 10.126167 5.633900 7.125045 46 H 2.471031 5.657206 7.828842 5.649809 4.747281 47 H 5.837069 9.798009 11.666146 3.492484 8.899276 48 H 4.855555 7.569087 9.759122 3.492186 7.156400 11 12 13 14 15 11 C 0.000000 12 C 2.550148 0.000000 13 C 2.526891 2.528178 0.000000 14 C 1.532165 3.911009 3.075263 0.000000 15 C 1.507551 2.901093 3.871123 2.495360 0.000000 16 C 3.166880 3.088720 1.393923 3.837183 4.492346 17 C 3.567546 3.637957 1.394816 3.628740 4.912888 18 C 3.672860 4.412675 5.890431 4.293161 2.217753 19 C 4.447865 4.387960 2.448936 4.860407 5.832182 20 C 4.745138 4.797541 2.438489 4.689783 6.168936 21 C 4.829372 2.528336 3.454842 6.031867 5.414519 22 C 3.915538 4.551343 6.182174 4.770828 2.436345 23 C 5.075815 5.073096 2.792455 5.193537 6.529738 24 C 4.941002 5.525134 7.021378 5.352141 3.586006 25 C 5.612009 3.475117 4.081925 6.530371 6.171693 26 C 6.160704 6.701946 8.326351 6.590353 4.722986 27 C 5.225113 5.715432 7.009880 5.438391 4.126096 28 C 7.354361 7.816299 9.424123 7.675212 5.972822 29 C 6.586581 6.985528 8.278270 6.706531 5.510871 30 C 7.538255 7.940659 9.404126 7.726604 6.302923 31 C 8.918922 9.264450 10.705839 9.040436 7.720022 32 H 1.093383 2.820608 2.635682 2.149391 2.110251 33 H 2.842414 1.091651 3.462399 4.184359 2.624893 34 H 2.746878 1.088995 2.863290 4.225003 3.073385 35 H 2.167525 4.191587 3.541009 1.090526 2.755621 36 H 2.171132 4.245453 2.703979 1.092572 3.447566 37 H 2.163740 4.706251 4.017983 1.092476 2.726389 38 H 3.224428 2.423926 2.713811 3.780827 3.754433 39 H 3.755264 3.879484 2.130379 3.634758 4.939042 40 H 5.160660 5.068310 3.424296 5.640744 6.474905 41 H 5.626325 5.705377 3.422467 5.392876 7.024632 42 H 4.987806 2.864318 3.751201 6.271271 5.570102 43 H 4.950346 5.421896 7.181735 5.814062 3.495948 44 H 6.467104 4.458248 4.880020 7.253608 7.020929 45 H 6.339959 6.917404 8.606947 6.865838 4.846940 46 H 4.581438 5.071361 6.149461 4.720997 3.725711 47 H 8.289989 8.740588 10.415111 8.632327 6.866551 48 H 7.053299 7.386898 8.514403 7.059285 6.143831 16 17 18 19 20 16 C 0.000000 17 C 2.370070 0.000000 18 C 6.631115 6.796722 0.000000 19 C 1.383872 2.783047 7.992862 0.000000 20 C 2.756242 1.390733 8.135674 2.424620 0.000000 21 C 3.511535 4.143662 6.840629 4.230363 4.776471 22 C 6.656117 7.280662 1.367545 8.011686 8.551052 23 C 2.364918 2.384064 8.635601 1.385959 1.384946 24 C 7.901180 7.769645 1.475748 9.254598 9.142491 25 C 4.684622 4.169860 7.312147 5.295661 4.832606 26 C 9.124230 9.133976 2.510100 10.489625 10.501400 27 C 8.075071 7.529250 2.484091 9.381103 8.907092 28 C 10.313578 10.122593 3.780546 11.671561 11.502795 29 C 9.393802 8.694640 3.763722 10.681591 10.060790 30 C 10.435777 9.927876 4.269861 11.760253 11.304978 31 C 11.783515 11.147144 5.705040 13.092923 12.513725 32 H 2.751915 3.852119 4.310126 3.982300 4.822456 33 H 4.138501 4.471821 3.620865 5.461399 5.723824 34 H 2.924054 4.159735 4.700437 4.202835 5.157321 35 H 4.563497 3.834031 4.109878 5.585398 4.990039 36 H 3.374491 3.007175 5.356446 4.161640 3.855802 37 H 4.556688 4.632394 4.321461 5.525345 5.586131 38 H 3.997791 2.872160 4.912595 5.045702 4.186588 39 H 3.350827 1.082976 6.587128 3.865988 2.145403 40 H 2.151576 3.865430 8.648144 1.082437 3.409934 41 H 3.839280 2.163320 8.902021 3.399846 1.083110 42 H 3.412441 4.630400 7.092857 4.058204 5.143393 43 H 7.573443 8.317706 2.212471 8.918779 9.575281 44 H 5.569185 4.708975 8.037754 6.063789 5.262850 45 H 9.261860 9.535210 2.740518 10.628109 10.875662 46 H 7.298747 6.558754 2.673326 8.562369 7.928017 47 H 11.252609 11.157490 4.654837 12.618371 12.535507 48 H 9.719490 8.765400 4.630870 10.953241 10.099043 21 22 23 24 25 21 C 0.000000 22 C 6.888889 0.000000 23 C 4.790914 8.844791 0.000000 24 C 7.845439 2.538068 9.783566 0.000000 25 C 2.091401 7.715944 5.336126 8.017006 0.000000 26 C 8.967623 3.031212 11.090714 1.400532 9.216415 27 C 7.918979 3.764200 9.721786 1.400281 7.729350 28 C 9.999020 4.411524 12.189088 2.421720 10.036296 29 C 9.066831 4.947124 10.951989 2.422037 8.684704 30 C 10.044737 5.208334 12.127656 2.794297 9.796142 31 C 11.277082 6.619582 13.399224 4.229499 10.877081 32 H 4.832546 4.221196 4.847516 5.693956 5.970460 33 H 3.239408 3.841491 6.110326 4.619474 3.884640 34 H 2.644567 4.520212 5.146280 5.959546 4.136303 35 H 6.342340 4.880809 5.734715 4.917875 6.512361 36 H 6.018342 5.792046 4.337240 6.412820 6.494604 37 H 6.909873 4.657539 5.955775 5.392525 7.551182 38 H 3.703611 5.655188 5.087401 5.588628 3.183401 39 H 4.592695 7.261317 3.369150 7.389308 4.179576 40 H 4.721548 8.517117 2.161381 9.974437 6.026839 41 H 5.580413 9.420777 2.144226 9.811618 5.305607 42 H 1.080337 6.937494 4.872638 8.216770 3.150744 43 H 7.628114 1.079885 9.815084 2.943094 8.520635 44 H 3.135658 8.552740 5.899540 8.606710 1.080418 45 H 9.180172 2.743585 11.344608 2.162261 9.653713 46 H 7.232877 4.026517 8.807666 2.146566 6.924866 47 H 10.897078 5.074392 13.184545 3.404359 10.996569 48 H 9.337013 5.885590 11.093181 3.404990 8.717639 26 27 28 29 30 26 C 0.000000 27 C 2.413574 0.000000 28 C 1.385483 2.788349 0.000000 29 C 2.788687 1.385938 2.426130 0.000000 30 C 2.408177 2.407890 1.399912 1.399303 0.000000 31 C 3.720048 3.720334 2.454045 2.454149 1.435202 32 H 6.804425 6.148692 8.074138 7.527213 8.391011 33 H 5.756111 4.835067 6.831750 6.073196 6.968504 34 H 7.023153 6.368003 8.231109 7.677895 8.520336 35 H 6.214336 4.757816 7.164960 5.938745 7.047518 36 H 7.671607 6.419534 8.740016 7.658340 8.735462 37 H 6.495143 5.649267 7.608558 6.896205 7.784703 38 H 6.946213 5.180699 7.788314 6.256884 7.489957 39 H 8.782213 6.970757 9.663027 8.043456 9.335850 40 H 11.151433 10.208559 12.382133 11.536333 12.559572 41 H 11.193486 9.448494 12.122025 10.523502 11.818562 42 H 9.270836 8.455926 10.384404 9.661422 10.562598 43 H 2.928735 4.300695 4.257667 5.301354 5.283673 44 H 9.809753 8.168677 10.522309 9.005020 10.155455 45 H 1.084268 3.402105 2.131617 3.872795 3.385058 46 H 3.392209 1.083448 3.871743 2.146041 3.393317 47 H 2.146701 3.872306 1.083972 3.408116 2.157627 48 H 3.872753 2.147697 3.408085 1.084073 2.156798 31 32 33 34 35 31 C 0.000000 32 H 9.797665 0.000000 33 H 8.283076 3.311278 0.000000 34 H 9.884801 2.593868 1.778273 0.000000 35 H 8.296685 3.058431 4.284140 4.731470 0.000000 36 H 10.022963 2.492620 4.743982 4.530556 1.775881 37 H 9.103366 2.474384 4.898390 4.857171 1.774391 38 H 8.657100 4.035001 2.572233 3.478860 3.481546 39 H 10.486120 4.308082 4.507757 4.616718 3.520644 40 H 13.918980 4.512139 6.141697 4.678408 6.460752 41 H 12.963678 5.798599 6.570789 6.156986 5.546281 42 H 11.843181 4.756436 3.632794 2.540880 6.741477 43 H 6.623664 5.156442 4.671765 5.294371 5.938929 44 H 11.141246 6.907501 4.774877 5.187979 7.119096 45 H 4.583602 6.829497 6.007822 7.073737 6.648965 46 H 4.597358 5.588669 4.294104 5.835608 3.952468 47 H 2.675917 8.948252 7.744525 9.087692 8.166372 48 H 2.675776 8.058996 6.526223 8.182599 6.181910 36 37 38 39 40 36 H 0.000000 37 H 1.772363 0.000000 38 H 3.980465 4.815775 0.000000 39 H 3.154079 4.692588 2.392987 0.000000 40 H 4.969115 6.178619 6.023251 4.948348 0.000000 41 H 4.521295 6.287887 4.733384 2.493975 4.298033 42 H 6.244403 7.042487 4.521200 5.251098 4.317715 43 H 6.830606 5.624141 6.643621 8.319090 9.356979 44 H 7.182342 8.307210 3.707353 4.554100 6.825891 45 H 7.953731 6.661163 7.496846 9.294189 11.202088 46 H 5.625380 5.091079 4.225200 5.944118 9.442133 47 H 9.709180 8.496354 8.833581 10.723810 13.291658 48 H 7.926919 7.341479 6.314069 8.008677 11.865298 41 42 43 44 45 41 H 0.000000 42 H 6.038113 0.000000 43 H 10.463963 7.608822 0.000000 44 H 5.536018 4.166644 9.360404 0.000000 45 H 11.637537 9.361540 2.292625 10.328750 0.000000 46 H 8.425253 7.838617 4.767773 7.334259 4.294946 47 H 13.175138 11.235946 4.713814 11.492729 2.454615 48 H 10.458710 10.024883 6.317635 8.915072 4.956832 46 47 48 46 H 0.000000 47 H 4.955704 0.000000 48 H 2.478113 4.303171 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834104 0.0627015 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9141671079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8720483679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000007 0.000102 -0.000085 Rot= 1.000000 0.000004 -0.000005 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3125 596. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609279 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010596 -0.000000773 0.000033517 2 9 0.000008635 0.000003569 -0.000009248 3 9 0.000006452 -0.000001356 -0.000001079 4 8 0.000014869 -0.000029585 -0.000009683 5 7 -0.000017528 -0.000036299 -0.000071038 6 7 0.000007709 0.000004037 -0.000046210 7 7 0.000019950 -0.000000460 0.000041539 8 7 -0.000077806 0.000042730 0.000012958 9 7 0.000046275 0.000008333 -0.000006925 10 6 0.000021469 0.000026119 -0.000029900 11 6 -0.000008443 -0.000018674 0.000015288 12 6 0.000014066 -0.000012508 0.000027725 13 6 0.000000309 -0.000008328 0.000053408 14 6 -0.000000818 0.000004892 0.000008472 15 6 -0.000006158 0.000008769 -0.000022175 16 6 -0.000003533 0.000005765 -0.000018634 17 6 -0.000014392 -0.000007035 -0.000017603 18 6 0.000003335 -0.000012317 0.000003235 19 6 0.000015103 -0.000005329 0.000015499 20 6 0.000017212 0.000013830 -0.000007790 21 6 0.000040136 0.000059532 0.000005458 22 6 -0.000018248 -0.000002877 -0.000006688 23 6 -0.000023378 0.000003647 0.000004681 24 6 -0.000015543 0.000019717 0.000006188 25 6 0.000006660 -0.000038117 0.000036753 26 6 -0.000001588 -0.000027583 0.000024945 27 6 0.000003596 0.000001423 0.000003865 28 6 0.000040572 0.000007306 0.000002424 29 6 -0.000012744 0.000017975 -0.000038321 30 6 0.000011324 -0.000010766 0.000022258 31 6 -0.000073159 -0.000005593 0.000000547 32 1 -0.000004336 0.000013046 -0.000014756 33 1 -0.000004834 -0.000005276 0.000011129 34 1 0.000000389 -0.000010125 0.000005650 35 1 0.000004082 0.000002628 -0.000014157 36 1 0.000006514 0.000002733 0.000000946 37 1 -0.000001967 0.000003458 -0.000000307 38 1 -0.000003566 0.000005247 0.000004333 39 1 -0.000011549 0.000000769 -0.000002362 40 1 -0.000002372 -0.000000799 0.000000705 41 1 -0.000000233 0.000003541 -0.000002613 42 1 0.000007891 -0.000013737 -0.000010567 43 1 -0.000000773 -0.000005431 -0.000001010 44 1 0.000000957 -0.000004815 0.000010698 45 1 0.000001133 0.000000046 -0.000018874 46 1 0.000003231 0.000003464 -0.000002507 47 1 -0.000006116 -0.000003793 -0.000002849 48 1 -0.000003382 -0.000000998 0.000003078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077806 RMS 0.000019838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067305 RMS 0.000012652 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.75D-07 DEPred=-5.79D-07 R= 8.20D-01 Trust test= 8.20D-01 RLast= 4.36D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00287 0.00376 0.00528 0.00676 0.00746 Eigenvalues --- 0.00934 0.01074 0.01248 0.01489 0.01564 Eigenvalues --- 0.01613 0.01714 0.01770 0.01816 0.02004 Eigenvalues --- 0.02089 0.02105 0.02154 0.02159 0.02176 Eigenvalues --- 0.02189 0.02192 0.02204 0.02211 0.02215 Eigenvalues --- 0.02219 0.02245 0.02252 0.02278 0.02281 Eigenvalues --- 0.02291 0.02406 0.02443 0.02500 0.02548 Eigenvalues --- 0.02643 0.02660 0.03782 0.04900 0.05012 Eigenvalues --- 0.05417 0.05611 0.05680 0.05725 0.05987 Eigenvalues --- 0.06694 0.07407 0.08298 0.09234 0.12707 Eigenvalues --- 0.14677 0.15885 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16025 0.16055 0.16068 0.16147 0.16968 Eigenvalues --- 0.17476 0.19116 0.19888 0.21981 0.22313 Eigenvalues --- 0.22465 0.22757 0.23217 0.23542 0.24053 Eigenvalues --- 0.24090 0.24446 0.24894 0.24940 0.24999 Eigenvalues --- 0.25030 0.25108 0.25350 0.25865 0.26631 Eigenvalues --- 0.27467 0.28189 0.28505 0.29002 0.29490 Eigenvalues --- 0.30777 0.31635 0.32719 0.34025 0.34493 Eigenvalues --- 0.34525 0.34594 0.34611 0.34958 0.35193 Eigenvalues --- 0.35338 0.35483 0.35490 0.35560 0.35612 Eigenvalues --- 0.35641 0.35703 0.35747 0.35951 0.36042 Eigenvalues --- 0.36682 0.38994 0.40260 0.41956 0.42546 Eigenvalues --- 0.43097 0.43324 0.44602 0.45943 0.46225 Eigenvalues --- 0.46740 0.46984 0.47403 0.47669 0.47707 Eigenvalues --- 0.47925 0.48201 0.48662 0.49552 0.52445 Eigenvalues --- 0.53128 0.53297 0.54903 0.56304 0.60817 Eigenvalues --- 0.61736 0.65494 1.28631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.86565787D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21663 0.04419 0.12457 -0.20206 -0.12817 RFO-DIIS coefs: -0.07493 0.01922 -0.00024 0.00079 Iteration 1 RMS(Cart)= 0.00147035 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29754 0.00003 -0.00008 0.00007 -0.00001 3.29753 R2 3.24198 -0.00002 0.00014 -0.00013 0.00001 3.24199 R3 2.55537 -0.00001 0.00002 -0.00004 -0.00002 2.55535 R4 2.53435 -0.00001 -0.00007 0.00005 -0.00002 2.53432 R5 2.65837 0.00000 0.00003 -0.00001 0.00002 2.65838 R6 1.83770 0.00000 0.00003 -0.00001 0.00002 1.83772 R7 2.55780 -0.00005 0.00013 -0.00018 -0.00004 2.55776 R8 2.73936 0.00002 -0.00002 0.00005 0.00003 2.73939 R9 2.53314 0.00002 -0.00004 0.00005 0.00001 2.53316 R10 2.45173 0.00002 -0.00005 0.00007 0.00002 2.45175 R11 2.60644 0.00001 -0.00008 0.00005 -0.00003 2.60641 R12 2.49799 0.00001 -0.00001 0.00002 0.00002 2.49801 R13 2.50122 0.00001 -0.00002 0.00001 -0.00001 2.50121 R14 2.56122 0.00001 -0.00009 0.00006 -0.00003 2.56120 R15 2.19204 0.00004 -0.00005 0.00005 0.00001 2.19204 R16 2.94492 -0.00002 0.00015 -0.00017 -0.00003 2.94489 R17 2.92718 0.00002 -0.00001 0.00006 0.00004 2.92723 R18 2.90267 0.00000 -0.00006 0.00010 0.00004 2.90272 R19 2.89537 -0.00001 0.00006 -0.00004 0.00002 2.89539 R20 2.84886 -0.00002 0.00007 -0.00008 -0.00001 2.84885 R21 2.06619 -0.00001 0.00006 -0.00008 -0.00001 2.06618 R22 2.06292 -0.00001 0.00001 -0.00001 -0.00000 2.06292 R23 2.05790 0.00001 0.00001 -0.00001 -0.00000 2.05790 R24 2.63413 -0.00002 0.00002 0.00001 0.00002 2.63416 R25 2.63582 0.00003 -0.00008 0.00008 -0.00001 2.63581 R26 2.06080 0.00001 -0.00005 0.00006 0.00000 2.06080 R27 2.06466 -0.00001 0.00002 -0.00003 -0.00001 2.06465 R28 2.06448 -0.00000 0.00000 -0.00001 -0.00001 2.06447 R29 2.61514 -0.00001 -0.00003 -0.00001 -0.00004 2.61510 R30 2.62811 -0.00001 0.00004 -0.00002 0.00002 2.62812 R31 2.04653 -0.00001 0.00001 -0.00001 -0.00000 2.04653 R32 2.58429 0.00000 -0.00001 0.00002 0.00001 2.58429 R33 2.78876 -0.00001 0.00003 -0.00002 0.00001 2.78877 R34 2.61908 0.00001 0.00004 0.00000 0.00005 2.61913 R35 2.04551 0.00000 -0.00000 0.00001 0.00001 2.04552 R36 2.61717 0.00002 -0.00005 0.00004 -0.00001 2.61716 R37 2.04678 0.00000 -0.00000 0.00001 0.00001 2.04679 R38 2.04154 -0.00001 0.00004 -0.00005 -0.00001 2.04153 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00002 -0.00007 0.00008 0.00001 2.64663 R41 2.64615 0.00001 0.00001 0.00003 0.00004 2.64618 R42 2.04169 -0.00001 0.00003 -0.00004 -0.00001 2.04169 R43 2.61818 0.00002 -0.00005 0.00004 -0.00001 2.61817 R44 2.04897 -0.00002 0.00007 -0.00007 -0.00001 2.04896 R45 2.61904 -0.00001 -0.00000 -0.00002 -0.00002 2.61902 R46 2.04742 -0.00000 0.00001 -0.00002 -0.00001 2.04741 R47 2.64545 0.00001 0.00000 0.00003 0.00003 2.64548 R48 2.04841 -0.00001 0.00003 -0.00002 0.00000 2.04841 R49 2.64430 0.00002 -0.00004 0.00006 0.00002 2.64432 R50 2.04860 -0.00000 0.00003 -0.00002 0.00001 2.04861 R51 2.71214 -0.00002 0.00005 -0.00008 -0.00003 2.71211 A1 1.56204 -0.00001 0.00006 -0.00007 -0.00001 1.56203 A2 1.87504 -0.00001 0.00008 -0.00020 -0.00012 1.87492 A3 2.09741 0.00002 0.00014 -0.00000 0.00014 2.09755 A4 1.91105 -0.00001 -0.00006 0.00005 -0.00002 1.91103 A5 2.26764 -0.00001 -0.00001 0.00000 -0.00000 2.26763 A6 1.95239 -0.00003 0.00012 -0.00016 -0.00004 1.95235 A7 1.79223 -0.00001 0.00026 -0.00029 -0.00003 1.79220 A8 1.79141 -0.00007 0.00043 -0.00051 -0.00008 1.79133 A9 1.87550 -0.00001 0.00020 -0.00020 -0.00001 1.87550 A10 1.90147 0.00003 -0.00001 0.00013 0.00012 1.90159 A11 1.92922 0.00001 0.00007 0.00006 0.00013 1.92935 A12 1.92517 -0.00002 0.00015 -0.00025 -0.00011 1.92507 A13 1.91095 0.00000 -0.00018 0.00007 -0.00011 1.91084 A14 1.92106 -0.00001 -0.00021 0.00019 -0.00003 1.92104 A15 1.94500 0.00002 -0.00008 0.00010 0.00003 1.94503 A16 1.96075 -0.00001 0.00016 -0.00019 -0.00003 1.96073 A17 1.85618 -0.00001 0.00002 -0.00009 -0.00007 1.85611 A18 1.92599 -0.00000 0.00007 -0.00004 0.00003 1.92602 A19 1.89801 -0.00000 -0.00003 0.00007 0.00004 1.89805 A20 1.87421 0.00001 -0.00015 0.00015 -0.00000 1.87420 A21 1.93201 0.00003 0.00005 0.00004 0.00009 1.93210 A22 1.89674 -0.00000 0.00013 -0.00003 0.00011 1.89684 A23 1.87801 -0.00001 -0.00015 0.00004 -0.00011 1.87790 A24 1.90040 -0.00000 -0.00003 0.00006 0.00003 1.90044 A25 1.94877 -0.00001 -0.00008 -0.00001 -0.00009 1.94868 A26 1.90711 0.00000 0.00008 -0.00011 -0.00003 1.90709 A27 2.14462 -0.00002 -0.00022 0.00012 -0.00010 2.14452 A28 2.10707 0.00003 0.00014 -0.00005 0.00009 2.10715 A29 2.03148 -0.00001 0.00008 -0.00008 0.00001 2.03149 A30 1.92574 0.00001 -0.00019 0.00019 0.00000 1.92574 A31 1.92861 -0.00000 0.00002 -0.00003 -0.00002 1.92860 A32 1.91851 -0.00001 0.00006 -0.00009 -0.00002 1.91849 A33 1.90018 -0.00000 0.00005 -0.00004 0.00001 1.90019 A34 1.89796 0.00000 0.00003 -0.00001 0.00003 1.89799 A35 1.89217 0.00000 0.00003 -0.00003 0.00000 1.89217 A36 1.98571 0.00002 -0.00008 0.00011 0.00003 1.98574 A37 2.11343 -0.00002 0.00011 -0.00011 -0.00000 2.11343 A38 2.18400 0.00000 -0.00003 -0.00000 -0.00003 2.18397 A39 2.08226 -0.00002 -0.00004 0.00001 -0.00002 2.08224 A40 2.04238 0.00001 0.00011 -0.00008 0.00003 2.04241 A41 2.15852 0.00002 -0.00008 0.00007 -0.00001 2.15852 A42 2.13255 0.00000 -0.00004 0.00004 0.00000 2.13255 A43 2.06018 0.00001 -0.00007 0.00008 0.00001 2.06019 A44 2.09043 -0.00001 0.00011 -0.00012 -0.00001 2.09042 A45 2.00365 0.00001 0.00000 0.00004 0.00004 2.00369 A46 2.07381 -0.00000 0.00003 0.00001 0.00004 2.07384 A47 2.20565 -0.00001 -0.00003 -0.00005 -0.00008 2.20557 A48 2.04653 -0.00000 0.00004 -0.00003 0.00001 2.04654 A49 2.11165 0.00000 0.00003 0.00000 0.00003 2.11169 A50 2.12500 0.00000 -0.00007 0.00003 -0.00004 2.12496 A51 2.06628 -0.00000 0.00001 -0.00002 -0.00001 2.06627 A52 2.12002 -0.00000 0.00003 -0.00003 0.00001 2.12003 A53 2.09688 0.00000 -0.00005 0.00005 0.00000 2.09688 A54 1.92745 0.00004 -0.00021 0.00027 0.00006 1.92751 A55 2.14162 -0.00003 0.00019 -0.00021 -0.00002 2.14159 A56 2.21409 -0.00001 0.00002 -0.00006 -0.00003 2.21406 A57 1.92095 0.00001 -0.00009 0.00008 -0.00002 1.92093 A58 2.11069 -0.00001 0.00018 -0.00011 0.00006 2.11075 A59 2.25145 -0.00000 -0.00008 0.00004 -0.00005 2.25140 A60 2.06822 0.00001 -0.00003 0.00002 -0.00001 2.06821 A61 2.08398 -0.00000 0.00005 -0.00003 0.00002 2.08399 A62 2.13099 -0.00000 -0.00002 0.00001 -0.00000 2.13099 A63 2.12099 0.00000 -0.00003 -0.00001 -0.00005 2.12094 A64 2.08482 -0.00001 -0.00001 -0.00000 -0.00001 2.08481 A65 2.07738 0.00001 0.00004 0.00002 0.00005 2.07743 A66 2.00250 0.00004 -0.00042 0.00048 0.00007 2.00257 A67 2.12374 -0.00002 0.00019 -0.00025 -0.00006 2.12368 A68 2.15693 -0.00002 0.00022 -0.00023 -0.00001 2.15692 A69 2.10732 -0.00001 -0.00002 -0.00001 -0.00003 2.10729 A70 2.10190 0.00000 -0.00007 0.00005 -0.00002 2.10188 A71 2.07390 0.00000 0.00009 -0.00004 0.00005 2.07395 A72 2.10752 0.00001 -0.00008 0.00006 -0.00002 2.10750 A73 2.07772 0.00000 -0.00007 0.00007 0.00000 2.07772 A74 2.09794 -0.00001 0.00015 -0.00013 0.00002 2.09796 A75 2.08858 -0.00001 0.00006 -0.00008 -0.00002 2.08856 A76 2.09899 0.00000 0.00005 -0.00004 0.00002 2.09901 A77 2.09559 0.00001 -0.00011 0.00012 0.00001 2.09560 A78 2.08837 -0.00001 0.00010 -0.00012 -0.00003 2.08834 A79 2.09983 0.00000 0.00000 0.00000 0.00001 2.09983 A80 2.09499 0.00001 -0.00010 0.00012 0.00002 2.09501 A81 2.09717 0.00002 -0.00009 0.00014 0.00005 2.09722 A82 2.09256 -0.00001 0.00003 -0.00006 -0.00003 2.09253 A83 2.09345 -0.00001 0.00007 -0.00008 -0.00002 2.09343 A84 3.14196 -0.00003 0.00010 -0.00049 -0.00039 3.14156 A85 3.14096 0.00000 -0.00002 0.00017 0.00014 3.14110 D1 0.00694 -0.00000 0.00001 -0.00017 -0.00015 0.00678 D2 3.13905 -0.00000 -0.00002 -0.00010 -0.00013 3.13892 D3 -0.00533 0.00000 0.00017 -0.00003 0.00014 -0.00519 D4 3.12292 0.00000 -0.00007 0.00002 -0.00005 3.12287 D5 -2.84278 0.00001 -0.00124 0.00032 -0.00092 -2.84371 D6 -0.75696 -0.00001 -0.00096 -0.00003 -0.00099 -0.75795 D7 1.35603 0.00000 -0.00119 0.00033 -0.00086 1.35517 D8 3.03640 -0.00000 0.00051 -0.00001 0.00050 3.03691 D9 0.01020 -0.00001 -0.00007 -0.00041 -0.00048 0.00972 D10 -1.02815 -0.00001 0.00084 -0.00046 0.00038 -1.02777 D11 1.05809 -0.00000 0.00091 -0.00038 0.00053 1.05863 D12 3.12124 -0.00001 0.00100 -0.00050 0.00050 3.12174 D13 1.97144 0.00000 0.00155 0.00004 0.00159 1.97303 D14 -2.22551 0.00001 0.00163 0.00012 0.00175 -2.22376 D15 -0.16236 0.00001 0.00172 -0.00001 0.00171 -0.16065 D16 -0.01645 0.00002 0.00010 0.00047 0.00057 -0.01588 D17 3.13226 0.00000 -0.00003 0.00012 0.00009 3.13235 D18 -3.02788 0.00000 -0.00057 0.00002 -0.00055 -3.02843 D19 0.12083 -0.00002 -0.00070 -0.00033 -0.00103 0.11980 D20 -0.00644 0.00000 -0.00019 0.00031 0.00012 -0.00632 D21 -3.13810 0.00000 -0.00016 0.00025 0.00009 -3.13801 D22 0.00220 0.00000 0.00034 -0.00034 -0.00001 0.00220 D23 -3.12682 0.00000 0.00020 -0.00009 0.00011 -3.12671 D24 -0.00094 0.00001 0.00003 0.00022 0.00025 -0.00069 D25 3.13533 0.00001 0.00004 0.00018 0.00022 3.13555 D26 0.01468 -0.00001 -0.00007 -0.00032 -0.00039 0.01430 D27 -3.13439 0.00000 0.00006 0.00005 0.00012 -3.13428 D28 -0.00850 0.00000 0.00002 0.00005 0.00008 -0.00842 D29 3.13853 0.00000 0.00001 0.00009 0.00010 3.13863 D30 -0.92172 0.00001 0.00036 0.00006 0.00042 -0.92130 D31 1.24995 0.00001 0.00051 -0.00005 0.00046 1.25041 D32 -2.98756 0.00000 0.00042 -0.00002 0.00040 -2.98716 D33 -2.99234 -0.00001 0.00017 0.00016 0.00034 -2.99200 D34 -0.82067 -0.00001 0.00033 0.00005 0.00038 -0.82030 D35 1.22500 -0.00001 0.00024 0.00008 0.00032 1.22532 D36 1.17429 0.00001 0.00046 0.00005 0.00051 1.17480 D37 -2.93723 0.00001 0.00061 -0.00006 0.00055 -2.93668 D38 -0.89156 0.00001 0.00053 -0.00004 0.00049 -0.89107 D39 1.22992 0.00001 0.00009 0.00020 0.00029 1.23021 D40 -0.85411 0.00000 -0.00008 0.00017 0.00009 -0.85402 D41 -2.96138 0.00001 -0.00012 0.00027 0.00015 -2.96123 D42 -2.99858 0.00001 0.00041 -0.00012 0.00029 -2.99828 D43 1.20058 -0.00000 0.00023 -0.00014 0.00009 1.20066 D44 -0.90670 0.00001 0.00020 -0.00004 0.00016 -0.90654 D45 -0.88805 -0.00001 0.00014 -0.00008 0.00007 -0.88798 D46 -2.97208 -0.00002 -0.00003 -0.00010 -0.00013 -2.97222 D47 1.20383 -0.00001 -0.00006 -0.00000 -0.00007 1.20376 D48 -3.07209 -0.00001 0.00049 -0.00019 0.00029 -3.07180 D49 0.06275 -0.00001 0.00042 -0.00006 0.00036 0.06311 D50 1.14826 -0.00000 0.00031 -0.00002 0.00029 1.14855 D51 -2.00008 -0.00000 0.00024 0.00011 0.00035 -1.99973 D52 -0.97078 0.00003 0.00038 0.00013 0.00051 -0.97027 D53 2.16407 0.00003 0.00031 0.00026 0.00057 2.16464 D54 1.11854 -0.00000 0.00046 -0.00019 0.00027 1.11882 D55 -0.98381 -0.00000 0.00052 -0.00025 0.00027 -0.98354 D56 -3.07154 -0.00000 0.00042 -0.00013 0.00029 -3.07125 D57 -1.07254 0.00000 0.00026 0.00000 0.00026 -1.07228 D58 3.10829 0.00000 0.00031 -0.00005 0.00026 3.10855 D59 1.02056 0.00001 0.00022 0.00006 0.00028 1.02084 D60 -3.12406 -0.00000 0.00042 -0.00020 0.00022 -3.12384 D61 1.05677 -0.00000 0.00047 -0.00025 0.00022 1.05699 D62 -1.03096 -0.00000 0.00038 -0.00014 0.00024 -1.03072 D63 1.92897 -0.00001 0.00025 0.00006 0.00031 1.92928 D64 -1.22324 -0.00001 0.00021 0.00013 0.00034 -1.22290 D65 -2.17208 0.00000 0.00032 0.00003 0.00035 -2.17173 D66 0.95890 0.00000 0.00028 0.00010 0.00038 0.95928 D67 -0.10593 0.00001 0.00024 0.00018 0.00041 -0.10552 D68 3.02505 0.00001 0.00019 0.00025 0.00044 3.02549 D69 -0.00466 0.00000 -0.00015 0.00008 -0.00007 -0.00473 D70 3.13065 0.00000 -0.00008 0.00007 -0.00000 3.13065 D71 -3.13977 0.00000 -0.00009 -0.00004 -0.00013 -3.13990 D72 -0.00447 0.00000 -0.00001 -0.00005 -0.00006 -0.00453 D73 -3.13259 -0.00000 -0.00001 0.00002 0.00001 -3.13258 D74 0.01648 -0.00000 0.00008 -0.00007 0.00001 0.01649 D75 0.00268 0.00000 -0.00007 0.00014 0.00007 0.00275 D76 -3.13144 0.00000 0.00001 0.00006 0.00007 -3.13137 D77 3.13831 -0.00000 0.00013 -0.00005 0.00007 3.13838 D78 -0.00175 -0.00000 0.00009 -0.00004 0.00005 -0.00169 D79 0.00287 -0.00000 0.00005 -0.00004 0.00001 0.00288 D80 -3.13718 -0.00000 0.00001 -0.00002 -0.00001 -3.13720 D81 0.00053 -0.00000 0.00011 -0.00014 -0.00002 0.00050 D82 -3.14081 0.00000 -0.00003 0.00002 -0.00000 -3.14081 D83 3.13452 -0.00000 0.00003 -0.00005 -0.00002 3.13450 D84 -0.00682 0.00000 -0.00011 0.00011 0.00000 -0.00681 D85 0.00302 -0.00000 -0.00032 0.00021 -0.00011 0.00292 D86 -3.12384 0.00000 -0.00006 0.00015 0.00010 -3.12374 D87 3.13094 -0.00000 -0.00017 -0.00006 -0.00023 3.13071 D88 0.00408 -0.00000 0.00009 -0.00012 -0.00002 0.00406 D89 -2.93299 0.00001 0.00112 0.00050 0.00162 -2.93137 D90 0.21042 0.00001 0.00140 0.00016 0.00157 0.21199 D91 0.22277 0.00001 0.00097 0.00078 0.00175 0.22452 D92 -2.91700 0.00001 0.00125 0.00044 0.00169 -2.91531 D93 -3.14116 -0.00000 0.00012 -0.00016 -0.00004 -3.14120 D94 0.00066 0.00000 -0.00001 0.00005 0.00005 0.00071 D95 -0.00112 -0.00000 0.00016 -0.00018 -0.00002 -0.00114 D96 3.14071 -0.00000 0.00003 0.00004 0.00006 3.14077 D97 3.13954 0.00000 -0.00020 0.00025 0.00005 3.13959 D98 -0.00229 0.00000 -0.00007 0.00003 -0.00004 -0.00233 D99 -0.00231 0.00000 -0.00006 0.00009 0.00003 -0.00228 D100 3.13905 -0.00000 0.00007 -0.00013 -0.00006 3.13899 D101 -3.13076 -0.00000 0.00029 -0.00023 0.00006 -3.13070 D102 0.02363 -0.00000 0.00033 -0.00020 0.00014 0.02377 D103 0.00902 0.00000 0.00001 0.00011 0.00012 0.00914 D104 -3.11977 0.00000 0.00005 0.00014 0.00019 -3.11958 D105 3.13286 0.00000 -0.00029 0.00025 -0.00004 3.13281 D106 -0.00617 0.00000 -0.00029 0.00026 -0.00004 -0.00621 D107 -0.00696 -0.00000 -0.00002 -0.00008 -0.00010 -0.00706 D108 3.13720 -0.00000 -0.00002 -0.00007 -0.00009 3.13710 D109 -0.00502 -0.00000 0.00002 -0.00008 -0.00006 -0.00508 D110 -3.14018 0.00000 -0.00002 0.00003 0.00000 -3.14017 D111 3.12397 -0.00000 -0.00002 -0.00011 -0.00013 3.12384 D112 -0.01118 -0.00000 -0.00006 -0.00001 -0.00007 -0.01125 D113 0.00095 0.00000 -0.00001 0.00003 0.00002 0.00097 D114 -3.13858 -0.00000 0.00008 -0.00005 0.00003 -3.13855 D115 3.13994 0.00000 -0.00001 0.00002 0.00001 3.13996 D116 0.00042 -0.00000 0.00008 -0.00006 0.00002 0.00044 D117 -0.00113 0.00000 -0.00006 0.00003 -0.00003 -0.00115 D118 -3.13999 0.00000 -0.00012 0.00011 -0.00001 -3.14000 D119 3.13404 -0.00000 -0.00001 -0.00008 -0.00009 3.13395 D120 -0.00482 -0.00000 -0.00007 -0.00000 -0.00008 -0.00490 D121 0.00315 0.00000 0.00005 -0.00000 0.00005 0.00320 D122 -3.14117 -0.00000 0.00011 -0.00008 0.00003 -3.14114 D123 -3.14050 0.00000 -0.00004 0.00008 0.00004 -3.14046 D124 -0.00164 0.00000 0.00003 -0.00000 0.00003 -0.00161 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.007780 0.000006 NO RMS Displacement 0.001470 0.000004 NO Predicted change in Energy=-1.720982D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763154 -1.701176 2.595825 2 9 0 -3.549488 -1.001918 1.765820 3 9 0 -6.991769 -0.955847 -1.399516 4 8 0 -0.814639 0.237746 -1.264954 5 7 0 -2.119841 2.018941 0.702177 6 7 0 1.556012 -1.052574 0.249698 7 7 0 -1.849697 2.726267 -0.419737 8 7 0 -3.660236 3.571092 0.625260 9 7 0 8.633793 0.988489 -1.671294 10 6 0 -1.514174 -0.221993 -0.134355 11 6 0 -0.878486 -1.580611 0.288224 12 6 0 -1.367659 0.817284 1.004901 13 6 0 -2.998707 -0.432687 -0.467856 14 6 0 -0.818469 -2.560786 -0.887876 15 6 0 0.489651 -1.408277 0.897487 16 6 0 -3.942913 -0.806890 0.486870 17 6 0 -3.470888 -0.245798 -1.766940 18 6 0 2.659218 -0.984194 1.074681 19 6 0 -5.285980 -0.989019 0.207500 20 6 0 -4.810060 -0.417895 -2.100350 21 6 0 -3.204840 2.528737 1.302006 22 6 0 2.417645 -1.300396 2.383058 23 6 0 -5.695290 -0.786575 -1.101099 24 6 0 3.954390 -0.574272 0.498191 25 6 0 -2.800593 3.644518 -0.419983 26 6 0 5.151861 -0.721406 1.209474 27 6 0 3.991702 -0.023063 -0.788517 28 6 0 6.357342 -0.319202 0.657573 29 6 0 5.191844 0.380645 -1.351959 30 6 0 6.380303 0.234988 -0.627786 31 6 0 7.626556 0.651468 -1.204985 32 1 0 -1.529896 -1.998092 1.060781 33 1 0 -0.313565 1.081466 1.108808 34 1 0 -1.735871 0.428561 1.953174 35 1 0 -0.159675 -2.177204 -1.667688 36 1 0 -1.814542 -2.713237 -1.310128 37 1 0 -0.435990 -3.526257 -0.548658 38 1 0 -1.013108 1.184473 -1.365127 39 1 0 -2.758130 0.035896 -2.532093 40 1 0 -5.982866 -1.276401 0.984315 41 1 0 -5.164026 -0.270351 -3.113305 42 1 0 -3.614185 2.119223 2.214062 43 1 0 3.102445 -1.307646 3.218012 44 1 0 -2.868478 4.390779 -1.198301 45 1 0 5.151834 -1.164198 2.199203 46 1 0 3.066021 0.086996 -1.340652 47 1 0 7.279756 -0.437876 1.214410 48 1 0 5.212132 0.809090 -2.347574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447106 0.000000 3 F 8.755404 4.676620 0.000000 4 O 4.599398 4.266352 6.292830 0.000000 5 N 5.073148 3.507252 6.082940 2.957333 0.000000 6 N 2.560003 5.326098 8.705964 3.095009 4.811532 7 N 5.960105 4.643846 6.399909 2.824619 1.353506 8 N 7.158653 4.714399 5.974279 4.773000 2.188128 9 N 9.348238 12.814360 15.748412 9.486917 11.060553 10 C 3.850725 2.891618 5.669499 1.406756 2.467470 11 C 2.834526 3.106836 6.372678 2.392250 3.830025 12 C 3.662519 2.940897 6.368346 2.407060 1.449621 13 C 5.014659 2.369957 4.133550 2.419710 2.855148 14 C 3.921305 4.114685 6.399002 2.823824 5.019536 15 C 1.744977 4.151358 7.839168 3.014418 4.312009 16 C 5.233976 1.352233 3.588337 3.734468 3.369759 17 C 6.251316 3.613626 3.610509 2.746173 3.612605 18 C 2.534364 6.247081 9.963133 4.362879 5.656589 19 C 6.542422 2.333223 2.343783 4.864767 4.395107 20 C 7.400107 4.108211 2.353808 4.134143 4.585805 21 C 5.942315 3.577629 5.812175 4.189390 1.340488 22 C 1.715586 6.006393 10.147101 5.110923 5.867891 23 C 7.497682 3.587487 1.341106 4.989673 4.889434 24 C 3.981704 7.622202 11.115993 5.148951 6.607772 25 C 7.097311 5.189214 6.299905 4.032876 2.089298 26 C 4.705599 8.723628 12.422944 6.530076 7.787458 27 C 4.969240 8.021991 11.039929 4.836933 6.613842 28 C 6.079606 9.991976 13.521675 7.446046 8.793835 29 C 6.287469 9.383118 12.256789 6.008812 7.769442 30 C 6.759642 10.288831 13.447155 7.223100 8.786566 31 C 8.190688 11.681752 14.707710 8.451540 10.024944 32 H 2.775356 2.359702 6.080410 3.304483 4.075928 33 H 3.333713 3.904273 7.418945 2.568596 2.075293 34 H 3.345729 2.317450 6.386046 3.352824 2.059548 35 H 4.388138 4.965995 6.945584 2.534394 5.202514 36 H 4.788033 3.924297 5.468097 3.116111 5.151320 37 H 3.828399 4.628495 7.092898 3.850217 5.928673 38 H 5.212601 4.584360 6.350318 0.972480 2.488964 39 H 6.458514 4.491700 4.493327 2.328850 3.847127 40 H 6.948826 2.570490 2.608312 5.836302 5.085454 41 H 8.353016 5.191125 2.597618 4.753076 5.391273 42 H 5.822567 3.153827 5.824266 4.845716 2.128125 43 H 2.452400 6.815464 11.105786 6.150510 6.683404 44 H 8.043386 6.191201 6.754882 4.633615 3.130158 45 H 4.439163 8.713620 12.667332 7.040216 8.077792 46 H 4.898633 7.389240 10.111881 3.884325 5.899045 47 H 6.780142 10.857933 14.518172 8.492522 9.728862 48 H 7.108588 9.847118 12.367255 6.149834 8.032593 6 7 8 9 10 6 N 0.000000 7 N 5.130949 0.000000 8 N 6.980586 2.254728 0.000000 9 N 7.612565 10.699992 12.770558 0.000000 10 C 3.203654 2.980982 4.423810 10.334828 0.000000 11 C 2.491402 4.471426 5.864450 10.046066 1.558369 12 C 3.551697 2.430261 3.603262 10.354727 1.549022 13 C 4.652376 3.361775 4.202711 11.780622 1.536051 14 C 3.034293 5.406987 6.925687 10.127011 2.553771 15 C 1.297412 4.929714 6.487664 8.869621 2.547014 16 C 5.509518 4.205554 4.389281 12.886217 2.574257 17 C 5.476079 3.643677 4.508562 12.167823 2.548457 18 C 1.379253 6.027531 7.803084 6.864940 4.411340 19 C 6.842416 5.099492 4.859237 14.184515 3.864157 20 C 6.815601 4.634001 4.966193 13.524023 3.842705 21 C 6.049698 2.199961 1.323584 12.303094 3.533837 22 C 2.314098 6.502298 7.985104 7.766418 4.791609 23 C 7.380839 5.252894 5.109895 14.449865 4.328404 24 C 2.458199 6.739702 8.670797 5.389406 5.516286 25 C 6.441362 1.321888 1.355327 11.805314 4.084895 26 C 3.736439 7.972615 9.819363 4.831813 6.818454 27 C 2.840840 6.466588 8.571398 4.832343 5.548168 28 C 4.874112 8.819918 10.746501 3.509402 7.911849 29 C 4.223588 7.480259 9.614971 3.509767 6.842251 30 C 5.069673 8.601317 10.654207 2.595167 7.923072 31 C 6.470809 9.732460 11.801088 1.159980 9.244573 32 H 3.327865 4.961226 5.978615 10.940040 2.140823 33 H 2.964374 2.720573 4.199078 9.369783 2.164699 34 H 3.991501 3.305014 3.916892 10.999101 2.197760 35 H 2.807979 5.334565 7.110165 9.345946 2.829952 36 H 4.068353 5.512008 6.829722 11.090578 2.771094 37 H 3.274835 6.411649 7.883287 10.193341 3.500327 38 H 3.769936 1.992680 4.082264 9.653748 1.934945 39 H 5.247375 3.539123 4.824965 11.464044 2.713500 40 H 7.577891 5.922482 5.387182 15.027598 4.725718 41 H 7.555168 5.217260 5.567310 13.929964 4.711465 42 H 6.375732 3.227819 2.152751 12.899129 3.925099 43 H 3.356695 7.350468 8.732600 7.731323 5.807769 44 H 7.162605 2.101114 2.150382 12.004230 4.923798 45 H 4.091818 8.427100 10.126838 5.633724 7.125231 46 H 2.471430 5.654920 7.825999 5.649964 4.746453 47 H 5.836931 9.799446 11.666290 3.492166 8.899380 48 H 4.855804 7.567136 9.756295 3.492464 7.155743 11 12 13 14 15 11 C 0.000000 12 C 2.550062 0.000000 13 C 2.526801 2.528193 0.000000 14 C 1.532174 3.910955 3.075492 0.000000 15 C 1.507547 2.900735 3.870991 2.495390 0.000000 16 C 3.166831 3.088403 1.393935 3.837737 4.491981 17 C 3.567348 3.638244 1.394813 3.628670 4.912881 18 C 3.672816 4.412022 5.890305 4.293202 2.217717 19 C 4.447752 4.387689 2.448924 4.860961 5.831789 20 C 4.744941 4.797747 2.438495 4.689869 6.168859 21 C 4.829743 2.528355 3.456145 6.032710 5.414146 22 C 3.915524 4.551089 6.182030 4.770747 2.436334 23 C 5.075659 5.073065 2.792453 5.193906 6.529498 24 C 4.941001 5.524255 7.021314 5.352346 3.586003 25 C 5.612310 3.475175 4.082297 6.530967 6.171885 26 C 6.160521 6.701758 8.326377 6.589919 4.722852 27 C 5.225328 5.713605 7.009738 5.439453 4.126232 28 C 7.354235 7.815873 9.424177 7.674984 5.972725 29 C 6.586776 6.983732 8.278180 6.707552 5.510977 30 C 7.538268 7.939499 9.404105 7.726987 6.302901 31 C 8.918945 9.263206 10.705837 9.040884 7.719997 32 H 1.093376 2.820600 2.635266 2.149422 2.110241 33 H 2.842384 1.091651 3.462444 4.184217 2.624621 34 H 2.746623 1.088994 2.863196 4.224853 3.072686 35 H 2.167534 4.191529 3.541615 1.090528 2.755539 36 H 2.171123 4.245426 2.704177 1.092566 3.447578 37 H 2.163727 4.706156 4.017987 1.092471 2.726533 38 H 3.224497 2.424369 2.713467 3.780557 3.755004 39 H 3.755042 3.879988 2.130381 3.634348 4.939204 40 H 5.160599 5.067946 3.424304 5.641430 6.474442 41 H 5.626103 5.705696 3.422478 5.392818 7.024627 42 H 4.988153 2.864262 3.752831 6.272202 5.569389 43 H 4.950351 5.421717 7.181590 5.813970 3.495949 44 H 6.467405 4.458298 4.880199 7.254182 7.021283 45 H 6.339559 6.917834 8.606953 6.864768 4.846648 46 H 4.581843 5.068773 6.149209 4.722819 3.725962 47 H 8.289787 8.740543 10.415221 8.631778 6.866414 48 H 7.053632 7.384632 8.514295 7.060802 6.144018 16 17 18 19 20 16 C 0.000000 17 C 2.370083 0.000000 18 C 6.630618 6.796929 0.000000 19 C 1.383852 2.783047 7.992384 0.000000 20 C 2.756260 1.390741 8.135824 2.424635 0.000000 21 C 3.512208 4.145752 6.839558 4.231276 4.778640 22 C 6.655507 7.280761 1.367549 8.010983 8.550993 23 C 2.364927 2.384062 8.635443 1.385983 1.384941 24 C 7.900737 7.770037 1.475753 9.254240 9.142891 25 C 4.684263 4.171109 7.312218 5.295333 4.833715 26 C 9.123836 9.134388 2.510078 10.489236 10.501758 27 C 8.074597 7.529752 2.484108 9.380858 8.907739 28 C 10.313207 10.123129 3.780517 11.671253 11.503336 29 C 9.393365 8.695261 3.763716 10.681417 10.061602 30 C 10.435361 9.928484 4.269809 11.760019 11.305703 31 C 11.783115 11.147831 5.704972 13.092742 12.514577 32 H 2.751542 3.851492 4.310089 3.981768 4.821747 33 H 4.138220 4.472163 3.620161 5.461151 5.724094 34 H 2.923597 4.159843 4.699408 4.202402 5.157343 35 H 4.564293 3.834620 4.109747 5.586332 4.990836 36 H 3.375400 3.006728 5.356439 4.162571 3.855667 37 H 4.556949 4.632087 4.321762 5.525554 5.585888 38 H 3.997397 2.871900 4.913427 5.045261 4.186285 39 H 3.350842 1.082975 6.587645 3.865986 2.145401 40 H 2.151581 3.865434 8.647495 1.082442 3.409936 41 H 3.839303 2.163335 8.902357 3.399868 1.083115 42 H 3.413706 4.632735 7.091190 4.059847 5.145992 43 H 7.572778 8.317811 2.212451 8.917980 9.575196 44 H 5.568660 4.710000 8.038173 6.063235 5.263723 45 H 9.261436 9.535465 2.740454 10.627584 10.875775 46 H 7.298221 6.559242 2.673344 8.562155 7.928727 47 H 11.252279 11.158032 4.654820 12.618055 12.536015 48 H 9.719069 8.766114 4.630882 10.953170 10.100046 21 22 23 24 25 21 C 0.000000 22 C 6.887908 0.000000 23 C 4.792551 8.844381 0.000000 24 C 7.844066 2.538023 9.783615 0.000000 25 C 2.091322 7.716166 5.336458 8.016921 0.000000 26 C 8.966964 3.031248 11.090702 1.400538 9.217263 27 C 7.916577 3.764056 9.722061 1.400300 7.728016 28 C 9.998068 4.411490 12.189228 2.421702 10.036930 29 C 9.064333 4.946961 10.952397 2.422027 8.683345 30 C 10.042925 5.208189 12.127966 2.794240 9.795760 31 C 11.275118 6.619409 13.399639 4.229426 10.876581 32 H 4.832784 4.221170 4.846854 5.693959 5.970459 33 H 3.239041 3.841418 6.110338 4.618416 3.884809 34 H 2.644359 4.519490 5.146080 5.958332 4.136168 35 H 6.343342 4.880565 5.735669 4.917922 6.513345 36 H 6.019507 5.791991 4.337732 6.412938 6.495052 37 H 6.910459 4.657537 5.955777 5.393101 7.551683 38 H 3.704637 5.656282 5.087000 5.589381 3.184371 39 H 4.595010 7.261751 3.369141 7.390051 4.181503 40 H 4.722016 8.516199 2.161384 9.973884 6.026140 41 H 5.582855 9.420867 2.144225 9.812277 5.307165 42 H 1.080330 6.935800 4.874930 8.214771 3.150659 43 H 7.626976 1.079885 9.814600 2.942970 8.520845 44 H 3.135582 8.553286 5.899603 8.607053 1.080413 45 H 9.180237 2.743746 11.344369 2.162251 9.655308 46 H 7.229760 4.026321 8.808012 2.146583 6.922481 47 H 10.896569 5.074425 13.184649 3.404354 10.997754 48 H 9.333918 5.885402 11.093768 3.404994 8.715446 26 27 28 29 30 26 C 0.000000 27 C 2.413632 0.000000 28 C 1.385477 2.788391 0.000000 29 C 2.788737 1.385925 2.426188 0.000000 30 C 2.408170 2.407871 1.399928 1.399314 0.000000 31 C 3.720015 3.720296 2.454022 2.454133 1.435187 32 H 6.804257 6.148877 8.074018 7.527383 8.391016 33 H 5.755985 4.832717 6.831287 6.070919 6.967077 34 H 7.022561 6.365998 8.230299 7.675900 8.518868 35 H 6.213681 4.758907 7.164532 5.939784 7.047793 36 H 7.671151 6.420404 8.739734 7.659197 8.735738 37 H 6.494789 5.651048 7.608518 6.897948 7.785568 38 H 6.947502 5.180612 7.789472 6.256815 7.490509 39 H 8.782983 6.971640 9.663948 8.044479 9.336861 40 H 11.150823 10.208124 12.381588 11.535949 12.559105 41 H 11.194078 9.449505 12.122863 10.524741 11.819675 42 H 9.269409 8.453070 10.382674 9.658432 10.560125 43 H 2.928823 4.300372 4.257607 5.300995 5.283392 44 H 9.811099 8.167742 10.523495 9.004087 10.155592 45 H 1.084264 3.402142 2.131641 3.872841 3.385074 46 H 3.392254 1.083444 3.871781 2.146038 3.393309 47 H 2.146707 3.872349 1.083974 3.408167 2.157648 48 H 3.872808 2.147693 3.408145 1.084078 2.156824 31 32 33 34 35 31 C 0.000000 32 H 9.797677 0.000000 33 H 8.281549 3.311411 0.000000 34 H 9.883253 2.593729 1.778256 0.000000 35 H 8.297040 3.058452 4.283871 4.731284 0.000000 36 H 10.023304 2.492723 4.743834 4.530588 1.775884 37 H 9.104328 2.474311 4.898295 4.856896 1.774407 38 H 8.657571 4.034950 2.572999 3.479212 3.481489 39 H 10.487223 4.307483 4.508356 4.617014 3.520934 40 H 13.918551 4.511720 6.141336 4.677879 6.461742 41 H 12.964969 5.797843 6.571196 6.157104 5.547019 42 H 11.840543 4.756742 3.632164 2.540564 6.742470 43 H 6.623338 5.156447 4.671801 5.293726 5.938655 44 H 11.141285 6.907454 4.775132 5.187848 7.120137 45 H 4.583600 6.829122 6.008541 7.073747 6.647644 46 H 4.597337 5.589001 4.290737 5.833020 3.954577 47 H 2.675895 8.948064 7.744551 9.087244 8.165591 48 H 2.675780 8.059286 6.523350 8.180219 6.183568 36 37 38 39 40 36 H 0.000000 37 H 1.772356 0.000000 38 H 3.979631 4.815668 0.000000 39 H 3.152981 4.692044 2.392935 0.000000 40 H 4.970300 6.178972 6.022813 4.948350 0.000000 41 H 4.520860 6.287500 4.733155 2.493979 4.298037 42 H 6.245902 7.043081 4.522163 5.253482 4.318933 43 H 6.830557 5.624105 6.644817 8.319564 9.355921 44 H 7.182641 8.307737 3.708184 4.555896 6.824966 45 H 7.952694 6.659868 7.498481 9.294780 11.201343 46 H 5.626912 5.093813 4.224257 5.944988 9.441752 47 H 9.708595 8.495836 8.835022 10.724733 13.291095 48 H 7.928255 7.343882 6.313456 8.009803 11.865021 41 42 43 44 45 41 H 0.000000 42 H 6.040936 0.000000 43 H 10.464038 7.606870 0.000000 44 H 5.537411 4.166565 9.360972 0.000000 45 H 11.637813 9.360778 2.293151 10.330838 0.000000 46 H 8.426368 7.835247 4.767365 7.332196 4.294960 47 H 13.175920 11.234590 4.713899 11.494509 2.454671 48 H 10.460219 10.021419 6.317206 8.913225 4.956883 46 47 48 46 H 0.000000 47 H 4.955743 0.000000 48 H 2.478125 4.303223 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834117 0.0627059 0.0596611 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9102844559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8681678551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000010 0.000132 0.000107 Rot= 1.000000 0.000012 0.000006 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3440 2644. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609294 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018753 -0.000014507 0.000026833 2 9 -0.000000642 -0.000001653 0.000000778 3 9 -0.000001432 0.000000590 -0.000003545 4 8 -0.000028464 0.000008336 -0.000002701 5 7 0.000010361 0.000007285 -0.000022727 6 7 -0.000000283 -0.000004865 -0.000039860 7 7 -0.000008951 -0.000030565 0.000009117 8 7 -0.000042121 0.000045446 0.000024428 9 7 0.000030454 0.000015666 -0.000013770 10 6 0.000006747 0.000019135 -0.000013613 11 6 -0.000002177 -0.000013396 0.000012948 12 6 0.000007957 -0.000005117 0.000015873 13 6 0.000009174 -0.000001393 0.000053039 14 6 0.000001472 0.000011743 0.000017767 15 6 -0.000004264 0.000008923 -0.000030009 16 6 0.000006817 0.000009698 -0.000033200 17 6 -0.000011847 -0.000004201 -0.000013186 18 6 0.000021738 -0.000009054 0.000011259 19 6 -0.000005534 -0.000004451 0.000000691 20 6 0.000018822 0.000013125 -0.000009700 21 6 0.000000298 -0.000005055 -0.000007407 22 6 -0.000022095 0.000006440 -0.000010264 23 6 -0.000009354 -0.000003760 0.000021455 24 6 -0.000018946 0.000012535 -0.000003862 25 6 0.000026469 -0.000016831 0.000007634 26 6 -0.000013732 -0.000021740 0.000014156 27 6 0.000000046 -0.000009670 0.000028307 28 6 0.000042864 0.000014039 -0.000014533 29 6 -0.000004091 0.000018478 -0.000032767 30 6 -0.000001722 -0.000005268 0.000018910 31 6 -0.000037367 -0.000019997 0.000014471 32 1 -0.000002690 0.000004580 -0.000012126 33 1 -0.000005102 0.000000130 0.000001382 34 1 0.000007649 -0.000009702 0.000004529 35 1 0.000002273 0.000001550 -0.000012128 36 1 0.000002431 0.000001471 -0.000001616 37 1 0.000000319 0.000000779 -0.000001384 38 1 0.000009639 -0.000007551 0.000009536 39 1 -0.000002225 0.000004924 -0.000003496 40 1 0.000001279 0.000000109 0.000000524 41 1 0.000001517 0.000003323 0.000000435 42 1 0.000007682 -0.000016026 -0.000004627 43 1 -0.000003190 -0.000003773 -0.000000364 44 1 0.000000067 0.000000669 0.000008827 45 1 0.000001127 -0.000000130 -0.000014157 46 1 -0.000001908 0.000003842 -0.000003863 47 1 -0.000006585 -0.000002196 -0.000004660 48 1 -0.000001235 -0.000001915 0.000006665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053039 RMS 0.000014967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038364 RMS 0.000008541 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.47D-07 DEPred=-1.72D-07 R= 8.54D-01 Trust test= 8.54D-01 RLast= 5.52D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00222 0.00349 0.00523 0.00692 0.00752 Eigenvalues --- 0.00937 0.01065 0.01255 0.01509 0.01598 Eigenvalues --- 0.01647 0.01737 0.01792 0.01831 0.02017 Eigenvalues --- 0.02091 0.02106 0.02154 0.02159 0.02176 Eigenvalues --- 0.02189 0.02194 0.02204 0.02215 0.02216 Eigenvalues --- 0.02219 0.02246 0.02253 0.02278 0.02282 Eigenvalues --- 0.02291 0.02417 0.02466 0.02501 0.02542 Eigenvalues --- 0.02684 0.03223 0.03822 0.04900 0.05052 Eigenvalues --- 0.05422 0.05612 0.05682 0.05845 0.06240 Eigenvalues --- 0.07028 0.07565 0.08023 0.09266 0.12726 Eigenvalues --- 0.14740 0.15935 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16027 0.16062 0.16084 0.16212 0.17036 Eigenvalues --- 0.17540 0.19086 0.20286 0.22006 0.22326 Eigenvalues --- 0.22673 0.22941 0.23339 0.23628 0.24001 Eigenvalues --- 0.24147 0.24525 0.24892 0.24974 0.25003 Eigenvalues --- 0.25098 0.25295 0.25587 0.25866 0.26603 Eigenvalues --- 0.27525 0.28406 0.28968 0.29417 0.30328 Eigenvalues --- 0.30995 0.32103 0.32992 0.34009 0.34501 Eigenvalues --- 0.34528 0.34549 0.34634 0.34895 0.35235 Eigenvalues --- 0.35373 0.35465 0.35490 0.35523 0.35617 Eigenvalues --- 0.35673 0.35746 0.35892 0.35948 0.36044 Eigenvalues --- 0.36398 0.39416 0.40193 0.41961 0.42574 Eigenvalues --- 0.43094 0.43297 0.44949 0.45890 0.46550 Eigenvalues --- 0.46749 0.47127 0.47604 0.47686 0.47821 Eigenvalues --- 0.48171 0.48350 0.49537 0.49696 0.52516 Eigenvalues --- 0.52987 0.53904 0.54911 0.56395 0.60507 Eigenvalues --- 0.62168 0.65309 1.28512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.52581449D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23725 0.11266 -0.17101 -0.12642 -0.03091 RFO-DIIS coefs: -0.02198 -0.00800 0.00662 -0.00153 0.00332 Iteration 1 RMS(Cart)= 0.00100982 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29753 0.00002 -0.00001 0.00006 0.00005 3.29758 R2 3.24199 -0.00002 0.00006 -0.00009 -0.00003 3.24196 R3 2.55535 0.00000 0.00001 -0.00001 -0.00000 2.55535 R4 2.53432 0.00000 -0.00005 0.00003 -0.00002 2.53430 R5 2.65838 -0.00001 -0.00001 -0.00001 -0.00001 2.65837 R6 1.83772 -0.00001 0.00002 -0.00002 -0.00000 1.83772 R7 2.55776 -0.00003 0.00002 -0.00007 -0.00005 2.55770 R8 2.73939 -0.00000 -0.00002 0.00001 -0.00000 2.73939 R9 2.53316 0.00000 0.00001 -0.00000 0.00001 2.53316 R10 2.45175 0.00001 -0.00001 0.00003 0.00002 2.45178 R11 2.60641 0.00002 -0.00003 0.00004 0.00001 2.60642 R12 2.49801 0.00000 0.00000 0.00000 0.00001 2.49801 R13 2.50121 0.00002 -0.00003 0.00005 0.00002 2.50123 R14 2.56120 0.00002 -0.00003 0.00005 0.00002 2.56122 R15 2.19204 0.00004 -0.00001 0.00003 0.00002 2.19207 R16 2.94489 -0.00000 0.00006 -0.00005 0.00001 2.94490 R17 2.92723 -0.00001 0.00001 -0.00003 -0.00002 2.92721 R18 2.90272 -0.00001 0.00004 -0.00005 -0.00001 2.90271 R19 2.89539 -0.00002 0.00004 -0.00007 -0.00003 2.89536 R20 2.84885 -0.00001 0.00001 -0.00003 -0.00002 2.84883 R21 2.06618 -0.00001 -0.00000 -0.00002 -0.00002 2.06616 R22 2.06292 -0.00000 0.00001 -0.00002 -0.00001 2.06291 R23 2.05790 0.00000 -0.00001 0.00001 0.00000 2.05790 R24 2.63416 -0.00002 0.00004 -0.00005 -0.00002 2.63414 R25 2.63581 0.00002 -0.00002 0.00004 0.00002 2.63583 R26 2.06080 0.00001 -0.00001 0.00003 0.00001 2.06081 R27 2.06465 -0.00000 -0.00000 -0.00001 -0.00001 2.06464 R28 2.06447 0.00000 -0.00001 0.00000 -0.00000 2.06447 R29 2.61510 0.00000 -0.00003 0.00002 -0.00002 2.61508 R30 2.62812 -0.00001 0.00001 -0.00002 -0.00001 2.62811 R31 2.04653 0.00000 0.00000 0.00000 0.00001 2.04653 R32 2.58429 -0.00000 -0.00000 -0.00000 -0.00000 2.58429 R33 2.78877 -0.00001 0.00002 -0.00004 -0.00002 2.78875 R34 2.61913 -0.00000 0.00004 -0.00002 0.00002 2.61915 R35 2.04552 -0.00000 0.00001 -0.00000 0.00000 2.04552 R36 2.61716 0.00002 -0.00002 0.00003 0.00002 2.61718 R37 2.04679 -0.00000 0.00001 -0.00000 0.00000 2.04680 R38 2.04153 -0.00000 0.00000 -0.00002 -0.00001 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64663 0.00001 -0.00001 0.00003 0.00001 2.64665 R41 2.64618 -0.00001 0.00004 -0.00004 -0.00000 2.64618 R42 2.04169 -0.00000 0.00000 -0.00001 -0.00001 2.04168 R43 2.61817 0.00003 -0.00003 0.00006 0.00003 2.61820 R44 2.04896 -0.00001 0.00002 -0.00004 -0.00002 2.04894 R45 2.61902 0.00001 -0.00002 0.00002 -0.00001 2.61901 R46 2.04741 0.00000 -0.00001 0.00001 0.00000 2.04741 R47 2.64548 -0.00001 0.00003 -0.00002 0.00000 2.64548 R48 2.04841 -0.00001 0.00001 -0.00002 -0.00001 2.04840 R49 2.64432 0.00001 0.00000 0.00003 0.00003 2.64435 R50 2.04861 -0.00001 0.00002 -0.00003 -0.00001 2.04860 R51 2.71211 -0.00001 -0.00000 -0.00002 -0.00003 2.71208 A1 1.56203 -0.00001 0.00001 -0.00003 -0.00002 1.56201 A2 1.87492 -0.00000 -0.00004 -0.00002 -0.00006 1.87486 A3 2.09755 -0.00001 0.00008 -0.00003 0.00005 2.09760 A4 1.91103 0.00000 -0.00001 -0.00000 -0.00001 1.91102 A5 2.26763 0.00000 -0.00001 0.00002 0.00002 2.26765 A6 1.95235 -0.00002 0.00003 -0.00009 -0.00006 1.95229 A7 1.79220 -0.00000 0.00003 -0.00004 -0.00001 1.79219 A8 1.79133 -0.00004 0.00008 -0.00016 -0.00008 1.79125 A9 1.87550 0.00001 0.00001 0.00006 0.00007 1.87557 A10 1.90159 0.00000 -0.00000 0.00006 0.00006 1.90165 A11 1.92935 -0.00001 0.00005 -0.00007 -0.00002 1.92933 A12 1.92507 -0.00001 0.00002 -0.00007 -0.00005 1.92502 A13 1.91084 0.00000 -0.00004 -0.00001 -0.00005 1.91078 A14 1.92104 0.00000 -0.00003 0.00003 -0.00000 1.92104 A15 1.94503 0.00001 -0.00002 0.00007 0.00005 1.94508 A16 1.96073 0.00000 0.00001 -0.00000 0.00001 1.96074 A17 1.85611 -0.00001 -0.00001 -0.00006 -0.00007 1.85604 A18 1.92602 -0.00001 0.00003 -0.00006 -0.00003 1.92599 A19 1.89805 -0.00000 0.00003 -0.00003 0.00000 1.89805 A20 1.87420 0.00001 -0.00004 0.00008 0.00004 1.87425 A21 1.93210 -0.00003 0.00002 -0.00009 -0.00007 1.93203 A22 1.89684 0.00000 0.00009 -0.00005 0.00004 1.89688 A23 1.87790 0.00002 -0.00008 0.00013 0.00004 1.87794 A24 1.90044 0.00001 0.00001 0.00001 0.00002 1.90045 A25 1.94868 0.00000 -0.00005 0.00003 -0.00002 1.94867 A26 1.90709 -0.00001 0.00002 -0.00003 -0.00001 1.90708 A27 2.14452 0.00003 -0.00005 0.00008 0.00003 2.14456 A28 2.10715 -0.00002 0.00003 -0.00005 -0.00002 2.10714 A29 2.03149 -0.00001 0.00001 -0.00003 -0.00001 2.03148 A30 1.92574 0.00001 -0.00006 0.00008 0.00003 1.92577 A31 1.92860 -0.00000 -0.00000 -0.00001 -0.00001 1.92859 A32 1.91849 -0.00001 0.00001 -0.00004 -0.00004 1.91845 A33 1.90019 -0.00000 0.00002 -0.00002 0.00000 1.90019 A34 1.89799 -0.00000 0.00002 -0.00001 0.00002 1.89800 A35 1.89217 0.00000 0.00001 -0.00001 -0.00000 1.89217 A36 1.98574 0.00001 -0.00002 0.00005 0.00003 1.98578 A37 2.11343 -0.00002 0.00005 -0.00009 -0.00003 2.11340 A38 2.18397 0.00001 -0.00003 0.00003 0.00000 2.18397 A39 2.08224 -0.00000 0.00001 -0.00003 -0.00002 2.08222 A40 2.04241 -0.00001 0.00001 -0.00001 -0.00000 2.04241 A41 2.15852 0.00001 -0.00002 0.00004 0.00002 2.15854 A42 2.13255 0.00000 -0.00000 0.00001 0.00001 2.13257 A43 2.06019 0.00000 -0.00004 0.00005 0.00001 2.06019 A44 2.09042 -0.00001 0.00004 -0.00006 -0.00002 2.09040 A45 2.00369 0.00001 0.00001 0.00002 0.00004 2.00373 A46 2.07384 -0.00001 0.00004 -0.00003 0.00001 2.07385 A47 2.20557 0.00000 -0.00005 0.00000 -0.00004 2.20553 A48 2.04654 -0.00000 0.00002 -0.00002 0.00000 2.04654 A49 2.11169 0.00000 0.00003 -0.00001 0.00002 2.11170 A50 2.12496 0.00000 -0.00005 0.00003 -0.00002 2.12494 A51 2.06627 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12003 -0.00000 0.00002 -0.00002 -0.00000 2.12003 A53 2.09688 0.00000 -0.00002 0.00003 0.00000 2.09689 A54 1.92751 0.00002 -0.00004 0.00009 0.00005 1.92756 A55 2.14159 -0.00002 0.00005 -0.00013 -0.00009 2.14151 A56 2.21406 0.00001 -0.00000 0.00004 0.00004 2.21410 A57 1.92093 0.00001 -0.00003 0.00004 0.00001 1.92094 A58 2.11075 -0.00001 0.00009 -0.00007 0.00002 2.11077 A59 2.25140 -0.00000 -0.00006 0.00003 -0.00003 2.25138 A60 2.06821 0.00001 -0.00001 0.00002 0.00001 2.06821 A61 2.08399 -0.00000 0.00003 -0.00002 0.00000 2.08400 A62 2.13099 -0.00000 -0.00001 -0.00000 -0.00001 2.13097 A63 2.12094 0.00001 -0.00005 0.00005 -0.00000 2.12094 A64 2.08481 -0.00001 0.00001 -0.00003 -0.00003 2.08478 A65 2.07743 0.00000 0.00004 -0.00001 0.00003 2.07746 A66 2.00257 0.00002 -0.00006 0.00011 0.00005 2.00262 A67 2.12368 -0.00001 0.00001 -0.00005 -0.00004 2.12364 A68 2.15692 -0.00001 0.00005 -0.00006 -0.00001 2.15691 A69 2.10729 -0.00000 -0.00002 0.00000 -0.00002 2.10727 A70 2.10188 0.00000 -0.00003 0.00001 -0.00001 2.10186 A71 2.07395 0.00000 0.00005 -0.00002 0.00003 2.07398 A72 2.10750 0.00001 -0.00004 0.00004 0.00000 2.10750 A73 2.07772 -0.00000 -0.00002 0.00001 -0.00000 2.07772 A74 2.09796 -0.00001 0.00006 -0.00006 -0.00000 2.09796 A75 2.08856 -0.00001 0.00000 -0.00003 -0.00003 2.08853 A76 2.09901 0.00000 0.00002 -0.00001 0.00001 2.09902 A77 2.09560 0.00001 -0.00002 0.00004 0.00002 2.09562 A78 2.08834 -0.00001 0.00001 -0.00005 -0.00004 2.08830 A79 2.09983 0.00000 0.00000 0.00001 0.00002 2.09985 A80 2.09501 0.00001 -0.00002 0.00004 0.00002 2.09503 A81 2.09722 0.00001 0.00000 0.00005 0.00005 2.09727 A82 2.09253 -0.00001 -0.00002 -0.00002 -0.00004 2.09249 A83 2.09343 -0.00000 0.00002 -0.00003 -0.00001 2.09342 A84 3.14156 -0.00000 0.00043 -0.00034 0.00009 3.14165 A85 3.14110 -0.00001 0.00003 -0.00029 -0.00026 3.14085 D1 0.00678 0.00000 -0.00003 0.00017 0.00014 0.00692 D2 3.13892 0.00000 -0.00002 -0.00001 -0.00002 3.13890 D3 -0.00519 -0.00000 0.00003 -0.00014 -0.00011 -0.00529 D4 3.12287 -0.00000 -0.00005 -0.00008 -0.00013 3.12274 D5 -2.84371 0.00001 -0.00065 0.00032 -0.00033 -2.84403 D6 -0.75795 0.00000 -0.00062 0.00031 -0.00032 -0.75826 D7 1.35517 0.00001 -0.00063 0.00034 -0.00029 1.35488 D8 3.03691 0.00001 0.00041 0.00020 0.00062 3.03752 D9 0.00972 0.00001 -0.00014 0.00029 0.00014 0.00987 D10 -1.02777 0.00000 0.00043 -0.00009 0.00035 -1.02742 D11 1.05863 -0.00000 0.00051 -0.00016 0.00035 1.05898 D12 3.12174 0.00000 0.00053 -0.00015 0.00038 3.12212 D13 1.97303 0.00000 0.00112 -0.00019 0.00092 1.97395 D14 -2.22376 -0.00000 0.00119 -0.00026 0.00093 -2.22283 D15 -0.16065 0.00000 0.00122 -0.00026 0.00096 -0.15969 D16 -0.01588 -0.00001 0.00016 -0.00030 -0.00014 -0.01602 D17 3.13235 -0.00001 0.00001 -0.00019 -0.00019 3.13216 D18 -3.02843 -0.00001 -0.00047 -0.00020 -0.00067 -3.02911 D19 0.11980 -0.00001 -0.00063 -0.00009 -0.00072 0.11908 D20 -0.00632 -0.00000 0.00003 -0.00015 -0.00013 -0.00644 D21 -3.13801 -0.00000 0.00001 0.00004 0.00004 -3.13797 D22 0.00220 0.00000 -0.00000 0.00004 0.00004 0.00224 D23 -3.12671 0.00000 0.00008 0.00007 0.00015 -3.12657 D24 -0.00069 -0.00001 0.00008 -0.00019 -0.00011 -0.00080 D25 3.13555 -0.00000 0.00009 -0.00011 -0.00002 3.13553 D26 0.01430 0.00001 -0.00010 0.00017 0.00007 0.01436 D27 -3.13428 0.00000 0.00006 0.00006 0.00012 -3.13416 D28 -0.00842 -0.00000 0.00001 0.00002 0.00003 -0.00840 D29 3.13863 -0.00000 -0.00000 -0.00006 -0.00006 3.13857 D30 -0.92130 0.00001 0.00004 0.00001 0.00004 -0.92126 D31 1.25041 -0.00000 0.00006 -0.00002 0.00004 1.25045 D32 -2.98716 0.00000 0.00002 0.00004 0.00006 -2.98711 D33 -2.99200 0.00000 0.00002 -0.00007 -0.00004 -2.99205 D34 -0.82030 -0.00001 0.00005 -0.00009 -0.00004 -0.82034 D35 1.22532 -0.00000 0.00000 -0.00003 -0.00003 1.22529 D36 1.17480 -0.00000 0.00008 -0.00005 0.00003 1.17483 D37 -2.93668 -0.00001 0.00011 -0.00008 0.00003 -2.93665 D38 -0.89107 -0.00000 0.00006 -0.00002 0.00004 -0.89102 D39 1.23021 -0.00001 0.00024 -0.00011 0.00012 1.23033 D40 -0.85402 -0.00000 0.00011 -0.00000 0.00011 -0.85392 D41 -2.96123 -0.00000 0.00011 0.00001 0.00012 -2.96111 D42 -2.99828 -0.00000 0.00026 -0.00005 0.00021 -2.99807 D43 1.20066 0.00000 0.00013 0.00006 0.00019 1.20086 D44 -0.90654 0.00000 0.00013 0.00007 0.00021 -0.90633 D45 -0.88798 0.00000 0.00019 -0.00009 0.00011 -0.88787 D46 -2.97222 0.00001 0.00007 0.00002 0.00009 -2.97213 D47 1.20376 0.00000 0.00007 0.00004 0.00010 1.20387 D48 -3.07180 0.00000 0.00049 -0.00015 0.00035 -3.07145 D49 0.06311 0.00000 0.00041 0.00008 0.00049 0.06360 D50 1.14855 -0.00000 0.00047 -0.00016 0.00031 1.14886 D51 -1.99973 0.00000 0.00039 0.00006 0.00045 -1.99927 D52 -0.97027 0.00000 0.00050 -0.00009 0.00041 -0.96986 D53 2.16464 0.00001 0.00042 0.00013 0.00056 2.16520 D54 1.11882 0.00000 0.00029 -0.00020 0.00009 1.11891 D55 -0.98354 -0.00000 0.00030 -0.00022 0.00008 -0.98346 D56 -3.07125 0.00000 0.00029 -0.00018 0.00011 -3.07114 D57 -1.07228 -0.00000 0.00027 -0.00020 0.00007 -1.07221 D58 3.10855 -0.00000 0.00028 -0.00023 0.00005 3.10860 D59 1.02084 0.00000 0.00027 -0.00018 0.00009 1.02093 D60 -3.12384 -0.00000 0.00028 -0.00024 0.00004 -3.12380 D61 1.05699 -0.00000 0.00029 -0.00027 0.00002 1.05701 D62 -1.03072 -0.00000 0.00028 -0.00023 0.00005 -1.03067 D63 1.92928 -0.00000 0.00029 0.00006 0.00035 1.92963 D64 -1.22290 -0.00000 0.00031 -0.00014 0.00017 -1.22272 D65 -2.17173 0.00001 0.00029 0.00011 0.00040 -2.17133 D66 0.95928 0.00000 0.00031 -0.00009 0.00022 0.95950 D67 -0.10552 0.00000 0.00032 0.00009 0.00041 -0.10511 D68 3.02549 -0.00000 0.00034 -0.00011 0.00023 3.02572 D69 -0.00473 0.00000 -0.00006 0.00009 0.00003 -0.00469 D70 3.13065 0.00000 -0.00007 0.00018 0.00011 3.13076 D71 -3.13990 0.00000 0.00001 -0.00012 -0.00011 -3.14001 D72 -0.00453 0.00000 0.00001 -0.00004 -0.00003 -0.00456 D73 -3.13258 -0.00000 0.00003 -0.00012 -0.00008 -3.13266 D74 0.01649 -0.00000 0.00006 -0.00016 -0.00010 0.01639 D75 0.00275 0.00000 -0.00004 0.00009 0.00005 0.00280 D76 -3.13137 0.00000 -0.00001 0.00005 0.00004 -3.13134 D77 3.13838 -0.00000 0.00001 0.00007 0.00008 3.13845 D78 -0.00169 0.00000 0.00000 0.00006 0.00007 -0.00163 D79 0.00288 -0.00000 0.00001 -0.00001 -0.00000 0.00288 D80 -3.13720 -0.00000 0.00000 -0.00002 -0.00001 -3.13721 D81 0.00050 -0.00000 0.00005 -0.00009 -0.00004 0.00046 D82 -3.14081 0.00000 0.00000 0.00001 0.00001 -3.14080 D83 3.13450 -0.00000 0.00002 -0.00005 -0.00003 3.13447 D84 -0.00681 0.00000 -0.00002 0.00005 0.00003 -0.00679 D85 0.00292 0.00000 -0.00002 0.00009 0.00007 0.00298 D86 -3.12374 0.00000 0.00006 0.00003 0.00009 -3.12365 D87 3.13071 0.00000 -0.00011 0.00006 -0.00005 3.13066 D88 0.00406 -0.00000 -0.00003 -0.00000 -0.00003 0.00403 D89 -2.93137 0.00001 0.00094 0.00056 0.00149 -2.92988 D90 0.21199 0.00001 0.00102 0.00035 0.00136 0.21335 D91 0.22452 0.00001 0.00102 0.00059 0.00161 0.22613 D92 -2.91531 0.00001 0.00111 0.00038 0.00149 -2.91383 D93 -3.14120 -0.00000 0.00002 -0.00006 -0.00004 -3.14124 D94 0.00071 -0.00000 0.00000 0.00001 0.00001 0.00072 D95 -0.00114 -0.00000 0.00003 -0.00005 -0.00003 -0.00117 D96 3.14077 -0.00000 0.00001 0.00002 0.00002 3.14079 D97 3.13959 0.00000 -0.00005 0.00011 0.00006 3.13965 D98 -0.00233 0.00000 -0.00003 0.00004 0.00001 -0.00232 D99 -0.00228 0.00000 -0.00001 0.00001 0.00001 -0.00227 D100 3.13899 -0.00000 0.00001 -0.00006 -0.00005 3.13895 D101 -3.13070 -0.00000 0.00013 -0.00016 -0.00003 -3.13072 D102 0.02377 -0.00000 0.00017 -0.00012 0.00005 0.02381 D103 0.00914 0.00000 0.00005 0.00005 0.00010 0.00924 D104 -3.11958 0.00000 0.00009 0.00009 0.00017 -3.11941 D105 3.13281 0.00000 -0.00012 0.00017 0.00005 3.13286 D106 -0.00621 0.00000 -0.00012 0.00017 0.00004 -0.00616 D107 -0.00706 -0.00000 -0.00004 -0.00003 -0.00008 -0.00714 D108 3.13710 -0.00000 -0.00004 -0.00004 -0.00008 3.13702 D109 -0.00508 -0.00000 -0.00001 -0.00006 -0.00007 -0.00515 D110 -3.14017 0.00000 -0.00001 0.00003 0.00002 -3.14015 D111 3.12384 -0.00000 -0.00005 -0.00009 -0.00014 3.12370 D112 -0.01125 -0.00000 -0.00005 -0.00001 -0.00005 -0.01130 D113 0.00097 0.00000 0.00000 0.00003 0.00003 0.00099 D114 -3.13855 -0.00000 0.00004 -0.00006 -0.00002 -3.13857 D115 3.13996 0.00000 -0.00000 0.00003 0.00003 3.13999 D116 0.00044 -0.00000 0.00004 -0.00005 -0.00001 0.00042 D117 -0.00115 0.00000 -0.00003 0.00005 0.00002 -0.00114 D118 -3.14000 0.00000 -0.00006 0.00012 0.00006 -3.13994 D119 3.13395 -0.00000 -0.00004 -0.00004 -0.00007 3.13388 D120 -0.00490 0.00000 -0.00006 0.00003 -0.00003 -0.00493 D121 0.00320 -0.00000 0.00004 -0.00003 0.00000 0.00320 D122 -3.14114 -0.00000 0.00006 -0.00011 -0.00004 -3.14118 D123 -3.14046 0.00000 -0.00000 0.00005 0.00005 -3.14041 D124 -0.00161 -0.00000 0.00002 -0.00002 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005929 0.000006 NO RMS Displacement 0.001010 0.000004 NO Predicted change in Energy=-7.059006D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763166 -1.701319 2.595858 2 9 0 -3.549558 -1.000672 1.766026 3 9 0 -6.991698 -0.956382 -1.399485 4 8 0 -0.814660 0.237506 -1.265277 5 7 0 -2.119870 2.018962 0.701691 6 7 0 1.555975 -1.052566 0.249693 7 7 0 -1.850237 2.725919 -0.420543 8 7 0 -3.659738 3.571743 0.625550 9 7 0 8.633619 0.989055 -1.670992 10 6 0 -1.514121 -0.221990 -0.134543 11 6 0 -0.878528 -1.580572 0.288320 12 6 0 -1.367534 0.817437 1.004554 13 6 0 -2.998672 -0.432719 -0.467928 14 6 0 -0.818563 -2.561044 -0.887515 15 6 0 0.489618 -1.408226 0.897533 16 6 0 -3.942939 -0.806320 0.486961 17 6 0 -3.470787 -0.246639 -1.767162 18 6 0 2.659175 -0.984234 1.074700 19 6 0 -5.285990 -0.988585 0.207648 20 6 0 -4.809945 -0.418876 -2.100535 21 6 0 -3.204303 2.529272 1.302113 22 6 0 2.417620 -1.300458 2.383072 23 6 0 -5.695246 -0.786920 -1.101099 24 6 0 3.954332 -0.574193 0.498285 25 6 0 -2.800722 3.644602 -0.420263 26 6 0 5.152009 -0.722993 1.208888 27 6 0 3.991412 -0.021316 -0.787714 28 6 0 6.357496 -0.320675 0.657044 29 6 0 5.191532 0.382502 -1.351115 30 6 0 6.380198 0.235221 -0.627583 31 6 0 7.626446 0.651742 -1.204727 32 1 0 -1.530012 -1.997781 1.060948 33 1 0 -0.313453 1.081707 1.108316 34 1 0 -1.735604 0.428793 1.952917 35 1 0 -0.159665 -2.177772 -1.667403 36 1 0 -1.814628 -2.713474 -1.309780 37 1 0 -0.436250 -3.526470 -0.547987 38 1 0 -1.013364 1.184151 -1.365737 39 1 0 -2.757985 0.034540 -2.532467 40 1 0 -5.982928 -1.275490 0.984596 41 1 0 -5.163843 -0.271971 -3.113609 42 1 0 -3.613217 2.119950 2.214441 43 1 0 3.102442 -1.307657 3.218009 44 1 0 -2.868807 4.390733 -1.198684 45 1 0 5.152123 -1.167233 2.197956 46 1 0 3.065564 0.089950 -1.339329 47 1 0 7.280080 -0.440650 1.213310 48 1 0 5.211657 0.812228 -2.346176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447372 0.000000 3 F 8.755319 4.676617 0.000000 4 O 4.599668 4.266327 6.292787 0.000000 5 N 5.073486 3.506424 6.082953 2.957384 0.000000 6 N 2.560062 5.326202 8.705846 3.095049 4.811489 7 N 5.960620 4.642872 6.399397 2.824570 1.353477 8 N 7.158867 4.713788 5.975503 4.773555 2.188177 9 N 9.348163 12.814129 15.748300 9.486801 11.060192 10 C 3.850914 2.891628 5.669502 1.406749 2.467405 11 C 2.834515 3.107137 6.372530 2.392310 3.829941 12 C 3.662822 2.940508 6.368442 2.407098 1.449620 13 C 5.014734 2.369937 4.133555 2.419685 2.855003 14 C 3.921082 4.115140 6.398800 2.823933 5.019505 15 C 1.745005 4.151545 7.839040 3.014518 4.312007 16 C 5.234109 1.352231 3.588332 3.734440 3.369259 17 C 6.251272 3.613612 3.610503 2.746142 3.612916 18 C 2.534360 6.247124 9.963017 4.362988 5.656641 19 C 6.542463 2.333213 2.343790 4.864730 4.394739 20 C 7.400023 4.108207 2.353812 4.134102 4.586069 21 C 5.942432 3.576999 5.813155 4.189759 1.340492 22 C 1.715571 6.006482 10.146989 5.111107 5.868084 23 C 7.497647 3.587488 1.341096 4.989641 4.889411 24 C 3.981679 7.622166 11.115897 5.149008 6.607704 25 C 7.097687 5.188370 6.300175 4.033211 2.089269 26 C 4.705609 8.723806 12.422870 6.530329 7.788183 27 C 4.969159 8.021655 11.039805 4.836670 6.612777 28 C 6.079614 9.992095 13.521627 7.446255 8.794409 29 C 6.287394 9.382771 12.256673 6.008555 7.768436 30 C 6.759572 10.288676 13.447057 7.223063 8.786345 31 C 8.190602 11.681563 14.707621 8.451481 10.024689 32 H 2.775338 2.360070 6.080153 3.304476 4.075687 33 H 3.334235 3.904005 7.419017 2.568623 2.075315 34 H 3.345834 2.317051 6.386222 3.352834 2.059578 35 H 4.387940 4.966424 6.945519 2.534618 5.202652 36 H 4.787848 3.924826 5.467858 3.116119 5.151227 37 H 3.827994 4.628931 7.092552 3.850352 5.928583 38 H 5.213083 4.584067 6.350078 0.972478 2.489081 39 H 6.458439 4.491692 4.493317 2.328836 3.847714 40 H 6.948905 2.570496 2.608311 5.836272 5.084946 41 H 8.352873 5.191123 2.597633 4.753029 5.391722 42 H 5.822397 3.153317 5.825668 4.846025 2.128074 43 H 2.452397 6.815540 11.105687 6.150696 6.683621 44 H 8.043810 6.190329 6.755012 4.633924 3.130116 45 H 4.439202 8.713986 12.667218 7.040580 8.079141 46 H 4.898508 7.388675 10.111723 3.883734 5.897081 47 H 6.780184 10.858185 14.518138 8.492827 9.729877 48 H 7.108494 9.846609 12.367137 6.149402 8.031002 6 7 8 9 10 6 N 0.000000 7 N 5.131126 0.000000 8 N 6.980628 2.254777 0.000000 9 N 7.612508 10.700073 12.769925 0.000000 10 C 3.203590 2.980762 4.424231 10.334599 0.000000 11 C 2.491403 4.471305 5.864742 10.046035 1.558375 12 C 3.551567 2.430270 3.603338 10.354277 1.549012 13 C 4.652312 3.361271 4.203381 11.780449 1.536048 14 C 3.034334 5.406884 6.926234 10.127230 2.553809 15 C 1.297424 4.929849 6.487775 8.869555 2.547019 16 C 5.509537 4.204721 4.389401 12.886036 2.574270 17 C 5.475908 3.643579 4.510079 12.167696 2.548450 18 C 1.379259 6.027917 7.803032 6.864887 4.411313 19 C 6.842394 5.098682 4.859622 14.184352 3.864163 20 C 6.815430 4.633787 4.967852 13.523911 3.842700 21 C 6.049579 2.199933 1.323595 12.302358 3.534139 22 C 2.314128 6.502813 7.985080 7.766334 4.791666 23 C 7.380746 5.252360 5.111022 14.449748 4.328415 24 C 2.458201 6.740031 8.670585 5.389363 5.516203 25 C 6.441509 1.321892 1.355338 11.805100 4.085035 26 C 3.736326 7.973801 9.819976 4.831813 6.818585 27 C 2.840957 6.465832 8.570150 4.832299 5.547774 28 C 4.874033 8.820988 10.746948 3.509399 7.911935 29 C 4.223657 7.479578 9.613711 3.509728 6.841874 30 C 5.069629 8.601542 10.653781 2.595163 7.922904 31 C 6.470751 9.732661 11.800604 1.159991 9.244386 32 H 3.327895 4.960918 5.978704 10.940021 2.140767 33 H 2.964307 2.720763 4.198924 9.369270 2.164700 34 H 3.991227 3.305033 3.916928 10.998517 2.197740 35 H 2.807983 5.334687 7.110911 9.346157 2.830069 36 H 4.068358 5.511715 6.830364 11.090764 2.771096 37 H 3.274974 6.411550 7.883698 10.193803 3.500333 38 H 3.770149 1.992686 4.082782 9.653782 1.934898 39 H 5.247139 3.539456 4.826804 11.463937 2.713493 40 H 7.577918 5.921556 5.387188 15.027433 4.725734 41 H 7.554938 5.217272 5.569361 13.929869 4.711454 42 H 6.375394 3.227761 2.152776 12.898081 3.925381 43 H 3.356714 7.351043 8.732494 7.731179 5.807833 44 H 7.162820 2.101093 2.150383 12.004177 4.923899 45 H 4.091595 8.428892 10.128141 5.633751 7.125506 46 H 2.471678 5.653106 7.823894 5.649922 4.745770 47 H 5.836812 9.800987 11.667235 3.492180 8.899579 48 H 4.855924 7.565754 9.754370 3.492415 7.155210 11 12 13 14 15 11 C 0.000000 12 C 2.550012 0.000000 13 C 2.526754 2.528182 0.000000 14 C 1.532159 3.910936 3.075499 0.000000 15 C 1.507537 2.900697 3.870952 2.495341 0.000000 16 C 3.166945 3.088235 1.393927 3.837964 4.492040 17 C 3.567098 3.638453 1.394822 3.628297 4.912708 18 C 3.672785 4.411952 5.890255 4.293167 2.217686 19 C 4.447772 4.387604 2.448921 4.861061 5.831783 20 C 4.744703 4.797941 2.438505 4.689502 6.168679 21 C 4.829888 2.528368 3.456692 6.033038 5.414114 22 C 3.915487 4.551174 6.182022 4.770608 2.436315 23 C 5.075543 5.073147 2.792467 5.193762 6.529402 24 C 4.940993 5.524056 7.021242 5.352433 3.585979 25 C 5.612429 3.475197 4.082401 6.531257 6.172033 26 C 6.160379 6.702173 8.326439 6.589467 4.722751 27 C 5.225460 5.712620 7.009478 5.440224 4.126273 28 C 7.354138 7.816147 9.424224 7.674682 5.972654 29 C 6.586883 6.982814 8.277925 6.708251 5.510999 30 C 7.538242 7.939156 9.403980 7.727149 6.302843 31 C 8.918912 9.262832 10.705702 9.041062 7.719927 32 H 1.093366 2.820466 2.635118 2.149403 2.110257 33 H 2.842433 1.091646 3.462431 4.184269 2.624713 34 H 2.746454 1.088996 2.863221 4.224706 3.072473 35 H 2.167547 4.191607 3.541738 1.090536 2.755479 36 H 2.171099 4.245393 2.704167 1.092560 3.447528 37 H 2.163687 4.706081 4.017924 1.092470 2.726485 38 H 3.224558 2.424499 2.713259 3.780625 3.755232 39 H 3.754701 3.880309 2.130395 3.633769 4.938967 40 H 5.160695 5.067800 3.424306 5.641640 6.474492 41 H 5.625787 5.705965 3.422489 5.392291 7.024383 42 H 4.988219 2.864169 3.753517 6.272474 5.569159 43 H 4.950321 5.421816 7.181590 5.813827 3.495936 44 H 6.467524 4.458309 4.880220 7.254483 7.021472 45 H 6.339267 6.918746 8.607084 6.863813 4.846454 46 H 4.582111 5.067088 6.148779 4.724230 3.726067 47 H 8.289627 8.741144 10.415343 8.631197 6.866316 48 H 7.053823 7.383304 8.513942 7.061884 6.144080 16 17 18 19 20 16 C 0.000000 17 C 2.370073 0.000000 18 C 6.630611 6.796812 0.000000 19 C 1.383843 2.783042 7.992336 0.000000 20 C 2.756257 1.390736 8.135693 2.424644 0.000000 21 C 3.512297 4.146944 6.839358 4.231618 4.779924 22 C 6.655533 7.280681 1.367546 8.010951 8.550884 23 C 2.364929 2.384064 8.635356 1.385994 1.384950 24 C 7.900690 7.769938 1.475744 9.254174 9.142786 25 C 4.683846 4.171916 7.312421 5.295021 4.834474 26 C 9.123936 9.134353 2.510075 10.489273 10.501681 27 C 8.074339 7.529575 2.484080 9.380647 8.907605 28 C 10.313280 10.123113 3.780520 11.671282 11.503288 29 C 9.393103 8.695095 3.763692 10.681202 10.061480 30 C 10.435238 9.928381 4.269760 11.759901 11.305607 31 C 11.782972 11.147735 5.704910 13.092612 12.514492 32 H 2.751592 3.851145 4.310075 3.981704 4.821399 33 H 4.138103 4.472319 3.620187 5.461083 5.724239 34 H 2.923501 4.160055 4.699147 4.202400 5.157576 35 H 4.564573 3.834417 4.109686 5.586518 4.990633 36 H 3.375681 3.006216 5.356391 4.162714 3.855178 37 H 4.557105 4.631641 4.321774 5.525561 5.585406 38 H 3.997108 2.871799 4.913773 5.044963 4.186126 39 H 3.350837 1.082978 6.587501 3.865984 2.145389 40 H 2.151584 3.865431 8.647478 1.082443 3.409943 41 H 3.839302 2.163330 8.902182 3.399883 1.083117 42 H 3.414082 4.634026 7.090689 4.060588 5.147506 43 H 7.572803 8.317753 2.212433 8.917952 9.575109 44 H 5.568170 4.710707 8.038477 6.062805 5.264379 45 H 9.261636 9.535419 2.740434 10.627673 10.875654 46 H 7.297791 6.558980 2.673305 8.561824 7.928555 47 H 11.252443 11.158047 4.654833 12.618150 12.535979 48 H 9.718693 8.765917 4.630857 10.952878 10.099924 21 22 23 24 25 21 C 0.000000 22 C 6.887767 0.000000 23 C 4.793470 8.844307 0.000000 24 C 7.843704 2.537985 9.783539 0.000000 25 C 2.091271 7.716437 5.336683 8.017027 0.000000 26 C 8.967379 3.031346 11.090675 1.400546 9.218240 27 C 7.915250 3.763895 9.721918 1.400300 7.727034 28 C 9.998316 4.411550 12.189218 2.421709 10.037777 29 C 9.063017 4.946827 10.952259 2.422026 8.682390 30 C 10.042364 5.208107 12.127874 2.794201 9.795722 31 C 11.274506 6.619310 13.399551 4.229373 10.876508 32 H 4.832765 4.221145 4.846628 5.693963 5.970358 33 H 3.238830 3.841676 6.110398 4.618239 3.884777 34 H 2.644359 4.519360 5.146235 5.957961 4.136168 35 H 6.343824 4.880412 5.735662 4.917991 6.513875 36 H 6.019931 5.791864 4.337551 6.412996 6.495286 37 H 6.910644 4.657339 5.955511 5.393313 7.551908 38 H 3.704995 5.656722 5.086764 5.589665 3.184712 39 H 4.596400 7.261655 3.369141 7.389939 4.182795 40 H 4.722054 8.516194 2.161385 9.973838 6.025559 41 H 5.584385 9.420715 2.144239 9.812147 5.308295 42 H 1.080323 6.935317 4.876222 8.214098 3.150615 43 H 7.626776 1.079885 9.814538 2.942887 8.521105 44 H 3.135535 8.553651 5.899692 8.607288 1.080411 45 H 9.181314 2.743997 11.344329 2.162239 9.656943 46 H 7.227637 4.026082 8.807806 2.146583 6.920516 47 H 10.897276 5.074558 13.184668 3.404365 10.999110 48 H 9.332023 5.885225 11.093603 3.404995 8.713765 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385492 2.788422 0.000000 29 C 2.788780 1.385922 2.426239 0.000000 30 C 2.408162 2.407853 1.399929 1.399328 0.000000 31 C 3.719983 3.720267 2.453981 2.454125 1.435172 32 H 6.804144 6.148990 8.073946 7.527479 8.390999 33 H 5.756591 4.831506 6.831682 6.069806 6.966696 34 H 7.022778 6.364932 8.230386 7.674893 8.518374 35 H 6.213157 4.759789 7.164165 5.940568 7.047948 36 H 7.670706 6.421087 8.739422 7.659833 8.735867 37 H 6.494208 5.652235 7.608167 6.899058 7.785924 38 H 6.948217 5.180255 7.790104 6.256484 7.490668 39 H 8.782915 6.971487 9.663910 8.044345 9.336768 40 H 11.150892 10.207913 12.381641 11.535728 12.558991 41 H 11.193936 9.449407 12.122766 10.524661 11.819579 42 H 9.269448 8.451529 10.382546 9.656890 10.559245 43 H 2.929015 4.300087 4.257705 5.300738 5.283250 44 H 9.812242 8.166864 10.524531 9.003233 10.155714 45 H 1.084253 3.402146 2.131664 3.872871 3.385072 46 H 3.392276 1.083445 3.871813 2.146035 3.393300 47 H 2.146724 3.872374 1.083968 3.408209 2.157655 48 H 3.872846 2.147696 3.408188 1.084074 2.156847 31 32 33 34 35 31 C 0.000000 32 H 9.797652 0.000000 33 H 8.281125 3.311420 0.000000 34 H 9.882732 2.593480 1.778246 0.000000 35 H 8.297213 3.058455 4.283978 4.731224 0.000000 36 H 10.023452 2.492704 4.743849 4.530483 1.775886 37 H 9.104715 2.474243 4.898338 4.856640 1.774423 38 H 8.657696 4.034900 2.573190 3.479318 3.481713 39 H 10.487146 4.307073 4.508613 4.617290 3.520501 40 H 13.918420 4.511762 6.141224 4.677819 6.462011 41 H 12.964897 5.797420 6.571406 6.157400 5.546655 42 H 11.839611 4.756679 3.631791 2.540441 6.742859 43 H 6.623176 5.156433 4.672066 5.293619 5.938492 44 H 11.141383 6.907345 4.775116 5.187842 7.120702 45 H 4.583579 6.828874 6.009789 7.074469 6.646599 46 H 4.597323 5.589210 4.288625 5.831373 3.956299 47 H 2.675854 8.947938 7.745343 9.087657 8.164920 48 H 2.675792 8.059451 6.521731 8.178854 6.184815 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.979527 4.815779 0.000000 39 H 3.152216 4.691419 2.393024 0.000000 40 H 4.970581 6.179106 6.022496 4.948350 0.000000 41 H 4.520174 6.286837 4.733056 2.493958 4.298050 42 H 6.246362 7.043166 4.522459 5.254854 4.319382 43 H 6.830429 5.623895 6.645275 8.319499 9.355913 44 H 7.182853 8.307999 3.708469 4.557156 6.824261 45 H 7.951772 6.658536 7.499476 9.294673 11.201487 46 H 5.628173 5.095824 4.223224 5.944776 9.441412 47 H 9.708009 8.495070 8.835875 10.724710 13.291225 48 H 7.929273 7.345518 6.312724 8.009663 11.864710 41 42 43 44 45 41 H 0.000000 42 H 6.042669 0.000000 43 H 10.463913 7.606294 0.000000 44 H 5.538495 4.166537 9.361337 0.000000 45 H 11.637583 9.361465 2.293778 10.332640 0.000000 46 H 8.426280 7.833026 4.766969 7.330298 4.294953 47 H 13.175807 11.234895 4.714147 11.496081 2.454721 48 H 10.460183 10.019370 6.316870 8.911584 4.956908 46 47 48 46 H 0.000000 47 H 4.955769 0.000000 48 H 2.478133 4.303256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833914 0.0627079 0.0596614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9052517585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8631358459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000012 0.000076 -0.000008 Rot= 1.000000 0.000013 0.000005 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2285 2029. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609301 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009708 -0.000000738 0.000011280 2 9 -0.000003239 -0.000002958 0.000006657 3 9 -0.000007875 0.000001920 -0.000003901 4 8 -0.000021832 0.000004982 0.000001991 5 7 -0.000011777 0.000011303 -0.000002523 6 7 -0.000009599 0.000002078 -0.000014950 7 7 0.000002505 0.000001519 0.000016382 8 7 -0.000015926 0.000012854 0.000010062 9 7 0.000011478 -0.000001552 -0.000004131 10 6 0.000000609 0.000002983 -0.000004149 11 6 0.000000535 -0.000000085 0.000001418 12 6 0.000001008 -0.000010608 -0.000002440 13 6 0.000003971 -0.000004937 0.000035277 14 6 0.000000739 0.000009980 0.000012016 15 6 -0.000000852 -0.000006270 -0.000024742 16 6 0.000013543 0.000004917 -0.000029754 17 6 -0.000007998 0.000000994 -0.000009772 18 6 0.000023914 -0.000003519 0.000012939 19 6 -0.000019344 -0.000001788 -0.000011061 20 6 0.000011041 0.000007495 -0.000005783 21 6 0.000008255 -0.000007716 0.000013187 22 6 -0.000011513 -0.000001299 -0.000011650 23 6 0.000005803 -0.000004910 0.000025237 24 6 -0.000009213 0.000001132 -0.000006244 25 6 0.000017232 -0.000010346 -0.000013623 26 6 -0.000013806 -0.000009713 0.000000361 27 6 0.000000021 -0.000005641 0.000027582 28 6 0.000019626 0.000009515 -0.000019629 29 6 0.000002642 0.000009975 -0.000018360 30 6 -0.000001783 -0.000013284 0.000017903 31 6 -0.000011193 0.000011230 -0.000000865 32 1 -0.000002575 -0.000001544 -0.000004692 33 1 -0.000001037 0.000002625 -0.000001003 34 1 0.000007082 -0.000002852 0.000001586 35 1 -0.000000083 0.000001206 -0.000007513 36 1 -0.000000624 -0.000000403 -0.000004621 37 1 0.000002078 -0.000000778 -0.000004539 38 1 0.000009912 -0.000004212 0.000007641 39 1 -0.000001372 0.000005501 -0.000000295 40 1 0.000003321 0.000000104 0.000000631 41 1 0.000001370 0.000003631 0.000002244 42 1 0.000004258 -0.000010092 0.000002920 43 1 -0.000000644 -0.000003076 -0.000001796 44 1 -0.000001460 0.000002846 0.000007259 45 1 -0.000000247 -0.000002775 -0.000004017 46 1 -0.000003360 0.000003795 -0.000003837 47 1 -0.000003558 -0.000001681 -0.000003464 48 1 0.000000261 0.000000193 0.000004778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035277 RMS 0.000009624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029312 RMS 0.000005299 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -7.00D-08 DEPred=-7.06D-08 R= 9.91D-01 Trust test= 9.91D-01 RLast= 4.01D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00187 0.00343 0.00530 0.00691 0.00751 Eigenvalues --- 0.00927 0.01016 0.01268 0.01510 0.01639 Eigenvalues --- 0.01701 0.01759 0.01786 0.01843 0.02020 Eigenvalues --- 0.02093 0.02106 0.02154 0.02159 0.02175 Eigenvalues --- 0.02189 0.02195 0.02205 0.02214 0.02218 Eigenvalues --- 0.02219 0.02245 0.02251 0.02277 0.02286 Eigenvalues --- 0.02296 0.02421 0.02501 0.02504 0.02540 Eigenvalues --- 0.02700 0.03778 0.03838 0.04897 0.05069 Eigenvalues --- 0.05442 0.05612 0.05683 0.05869 0.06446 Eigenvalues --- 0.07171 0.07596 0.08325 0.09286 0.12698 Eigenvalues --- 0.14743 0.15871 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16028 0.16057 0.16074 0.16206 0.16953 Eigenvalues --- 0.17575 0.18958 0.20296 0.21980 0.22343 Eigenvalues --- 0.22753 0.23124 0.23561 0.23697 0.23977 Eigenvalues --- 0.24193 0.24512 0.24899 0.24932 0.24985 Eigenvalues --- 0.25016 0.25220 0.25628 0.25900 0.26994 Eigenvalues --- 0.27567 0.28533 0.28957 0.29445 0.30273 Eigenvalues --- 0.31340 0.32676 0.32744 0.33488 0.34488 Eigenvalues --- 0.34531 0.34581 0.34646 0.34847 0.35199 Eigenvalues --- 0.35368 0.35490 0.35494 0.35544 0.35601 Eigenvalues --- 0.35668 0.35757 0.35867 0.36003 0.36049 Eigenvalues --- 0.36301 0.39342 0.40341 0.41966 0.42559 Eigenvalues --- 0.43076 0.43415 0.44950 0.45784 0.46600 Eigenvalues --- 0.46752 0.47083 0.47610 0.47629 0.47781 Eigenvalues --- 0.48176 0.48341 0.49535 0.50262 0.52123 Eigenvalues --- 0.52807 0.53396 0.54908 0.56724 0.61137 Eigenvalues --- 0.62769 0.65604 1.28275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.85983478D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50976 -0.26331 -0.18723 -0.11620 0.05699 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00097704 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29758 0.00001 0.00002 0.00004 0.00006 3.29765 R2 3.24196 -0.00001 -0.00002 -0.00001 -0.00003 3.24193 R3 2.55535 0.00001 -0.00001 0.00002 0.00001 2.55536 R4 2.53430 0.00001 -0.00001 -0.00000 -0.00001 2.53429 R5 2.65837 -0.00001 0.00000 -0.00003 -0.00003 2.65834 R6 1.83772 -0.00001 0.00000 -0.00002 -0.00001 1.83770 R7 2.55770 -0.00001 -0.00005 0.00000 -0.00004 2.55766 R8 2.73939 0.00000 0.00002 -0.00002 -0.00000 2.73938 R9 2.53316 -0.00001 0.00001 -0.00001 -0.00000 2.53316 R10 2.45178 0.00000 0.00002 -0.00001 0.00001 2.45179 R11 2.60642 0.00002 -0.00000 0.00004 0.00004 2.60646 R12 2.49801 -0.00001 0.00001 -0.00002 -0.00001 2.49801 R13 2.50123 0.00002 0.00001 0.00001 0.00003 2.50126 R14 2.56122 0.00002 0.00000 0.00003 0.00004 2.56126 R15 2.19207 0.00001 0.00001 0.00000 0.00002 2.19208 R16 2.94490 -0.00000 -0.00002 0.00003 0.00001 2.94492 R17 2.92721 -0.00000 0.00000 -0.00002 -0.00001 2.92719 R18 2.90271 -0.00000 -0.00001 0.00001 0.00001 2.90272 R19 2.89536 -0.00001 -0.00002 -0.00001 -0.00003 2.89533 R20 2.84883 -0.00000 -0.00001 -0.00000 -0.00002 2.84881 R21 2.06616 -0.00000 -0.00001 -0.00000 -0.00001 2.06615 R22 2.06291 -0.00000 -0.00001 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00001 -0.00001 -0.00001 2.05790 R24 2.63414 -0.00001 -0.00001 -0.00001 -0.00003 2.63412 R25 2.63583 0.00001 0.00001 0.00002 0.00003 2.63586 R26 2.06081 0.00000 0.00001 0.00000 0.00001 2.06083 R27 2.06464 0.00000 -0.00001 0.00000 -0.00000 2.06463 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61508 0.00001 -0.00001 0.00002 0.00000 2.61509 R30 2.62811 -0.00001 -0.00000 -0.00002 -0.00002 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58429 -0.00001 0.00000 -0.00002 -0.00002 2.58427 R33 2.78875 -0.00001 -0.00001 -0.00001 -0.00003 2.78872 R34 2.61915 -0.00001 0.00002 -0.00002 -0.00001 2.61914 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61718 0.00001 0.00001 0.00002 0.00002 2.61720 R37 2.04680 -0.00000 0.00000 -0.00000 0.00000 2.04680 R38 2.04152 0.00000 -0.00001 0.00001 -0.00000 2.04151 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64665 -0.00000 0.00001 -0.00001 0.00000 2.64665 R41 2.64618 -0.00001 -0.00000 -0.00001 -0.00001 2.64617 R42 2.04168 0.00000 -0.00001 0.00000 -0.00000 2.04168 R43 2.61820 0.00002 0.00002 0.00002 0.00004 2.61824 R44 2.04894 -0.00000 -0.00001 0.00000 -0.00001 2.04893 R45 2.61901 0.00001 -0.00000 0.00001 0.00000 2.61902 R46 2.04741 0.00000 0.00000 0.00001 0.00001 2.04742 R47 2.64548 -0.00001 0.00000 -0.00002 -0.00002 2.64547 R48 2.04840 -0.00000 -0.00001 -0.00001 -0.00001 2.04839 R49 2.64435 0.00000 0.00002 0.00000 0.00002 2.64437 R50 2.04860 -0.00001 -0.00001 -0.00001 -0.00001 2.04859 R51 2.71208 0.00000 -0.00002 0.00001 -0.00001 2.71207 A1 1.56201 0.00000 -0.00002 0.00000 -0.00001 1.56200 A2 1.87486 0.00000 -0.00006 0.00003 -0.00002 1.87484 A3 2.09760 -0.00001 0.00006 -0.00005 0.00001 2.09761 A4 1.91102 0.00001 -0.00001 0.00003 0.00002 1.91104 A5 2.26765 0.00000 0.00001 0.00002 0.00003 2.26768 A6 1.95229 -0.00001 -0.00005 0.00001 -0.00004 1.95225 A7 1.79219 0.00000 -0.00002 0.00002 0.00000 1.79219 A8 1.79125 -0.00001 -0.00008 0.00005 -0.00003 1.79122 A9 1.87557 0.00000 0.00003 -0.00001 0.00002 1.87559 A10 1.90165 -0.00000 0.00008 -0.00007 0.00001 1.90166 A11 1.92933 -0.00001 0.00003 -0.00008 -0.00005 1.92928 A12 1.92502 -0.00001 -0.00006 0.00002 -0.00005 1.92497 A13 1.91078 0.00000 -0.00007 0.00006 -0.00001 1.91078 A14 1.92104 0.00001 -0.00002 0.00009 0.00007 1.92111 A15 1.94508 0.00001 0.00003 0.00002 0.00005 1.94513 A16 1.96074 -0.00000 -0.00000 -0.00001 -0.00002 1.96072 A17 1.85604 -0.00000 -0.00006 0.00002 -0.00004 1.85600 A18 1.92599 -0.00001 -0.00001 -0.00003 -0.00004 1.92594 A19 1.89805 -0.00000 0.00001 -0.00000 0.00000 1.89805 A20 1.87425 0.00000 0.00003 0.00002 0.00004 1.87429 A21 1.93203 -0.00000 0.00000 -0.00002 -0.00002 1.93202 A22 1.89688 -0.00000 0.00004 -0.00007 -0.00003 1.89685 A23 1.87794 0.00000 -0.00001 0.00006 0.00006 1.87800 A24 1.90045 0.00000 0.00001 -0.00001 0.00000 1.90046 A25 1.94867 -0.00000 -0.00004 0.00003 -0.00000 1.94867 A26 1.90708 -0.00000 -0.00002 0.00000 -0.00002 1.90706 A27 2.14456 0.00003 -0.00002 0.00013 0.00011 2.14466 A28 2.10714 -0.00002 0.00003 -0.00009 -0.00007 2.10707 A29 2.03148 -0.00001 -0.00000 -0.00003 -0.00004 2.03144 A30 1.92577 0.00000 0.00002 0.00001 0.00003 1.92580 A31 1.92859 0.00000 -0.00001 0.00002 0.00001 1.92860 A32 1.91845 -0.00000 -0.00002 0.00000 -0.00002 1.91843 A33 1.90019 -0.00000 0.00000 -0.00001 -0.00001 1.90018 A34 1.89800 -0.00000 0.00001 -0.00001 0.00000 1.89800 A35 1.89217 -0.00000 0.00000 -0.00001 -0.00001 1.89216 A36 1.98578 -0.00000 0.00003 -0.00002 0.00001 1.98579 A37 2.11340 -0.00001 -0.00003 -0.00001 -0.00004 2.11336 A38 2.18397 0.00001 -0.00000 0.00003 0.00002 2.18399 A39 2.08222 0.00000 -0.00002 0.00003 0.00000 2.08223 A40 2.04241 -0.00001 0.00002 -0.00005 -0.00004 2.04237 A41 2.15854 0.00001 0.00001 0.00002 0.00003 2.15857 A42 2.13257 0.00000 0.00000 0.00001 0.00002 2.13258 A43 2.06019 -0.00000 0.00001 -0.00002 -0.00000 2.06019 A44 2.09040 -0.00000 -0.00002 0.00000 -0.00001 2.09039 A45 2.00373 0.00000 0.00003 -0.00001 0.00002 2.00375 A46 2.07385 -0.00000 0.00000 0.00001 0.00001 2.07386 A47 2.20553 0.00000 -0.00003 0.00000 -0.00003 2.20550 A48 2.04654 -0.00000 -0.00000 -0.00000 -0.00000 2.04654 A49 2.11170 -0.00000 0.00001 -0.00001 0.00000 2.11170 A50 2.12494 0.00000 -0.00001 0.00001 -0.00000 2.12494 A51 2.06627 0.00000 -0.00000 0.00001 0.00001 2.06628 A52 2.12003 -0.00000 -0.00000 -0.00000 -0.00001 2.12002 A53 2.09689 0.00000 0.00001 -0.00000 0.00000 2.09689 A54 1.92756 -0.00000 0.00006 -0.00005 0.00000 1.92756 A55 2.14151 -0.00001 -0.00006 -0.00002 -0.00007 2.14143 A56 2.21410 0.00001 0.00000 0.00007 0.00007 2.21417 A57 1.92094 0.00001 0.00001 0.00002 0.00002 1.92096 A58 2.11077 -0.00000 0.00001 -0.00000 0.00001 2.11078 A59 2.25138 -0.00000 -0.00002 -0.00002 -0.00004 2.25134 A60 2.06821 0.00000 0.00000 0.00002 0.00002 2.06823 A61 2.08400 -0.00000 0.00000 -0.00001 -0.00000 2.08400 A62 2.13097 -0.00000 -0.00001 -0.00001 -0.00002 2.13095 A63 2.12094 0.00000 -0.00000 -0.00000 -0.00000 2.12094 A64 2.08478 -0.00000 -0.00002 0.00001 -0.00002 2.08477 A65 2.07746 -0.00000 0.00002 -0.00001 0.00002 2.07748 A66 2.00262 -0.00000 0.00006 -0.00005 0.00001 2.00263 A67 2.12364 0.00000 -0.00004 0.00003 -0.00001 2.12363 A68 2.15691 -0.00000 -0.00002 0.00002 -0.00000 2.15691 A69 2.10727 0.00000 -0.00001 -0.00000 -0.00001 2.10726 A70 2.10186 -0.00000 -0.00001 -0.00001 -0.00002 2.10185 A71 2.07398 0.00000 0.00002 0.00001 0.00003 2.07401 A72 2.10750 0.00001 -0.00000 0.00001 0.00001 2.10751 A73 2.07772 -0.00000 -0.00000 -0.00000 -0.00000 2.07772 A74 2.09796 -0.00000 0.00000 -0.00001 -0.00001 2.09795 A75 2.08853 -0.00000 -0.00002 0.00000 -0.00002 2.08851 A76 2.09902 -0.00000 0.00001 -0.00001 0.00001 2.09903 A77 2.09562 0.00000 0.00001 0.00000 0.00001 2.09563 A78 2.08830 -0.00000 -0.00002 -0.00001 -0.00004 2.08827 A79 2.09985 0.00000 0.00001 0.00001 0.00002 2.09987 A80 2.09503 0.00000 0.00002 -0.00000 0.00001 2.09505 A81 2.09727 0.00000 0.00004 0.00000 0.00004 2.09731 A82 2.09249 0.00000 -0.00003 0.00000 -0.00003 2.09246 A83 2.09342 -0.00000 -0.00000 -0.00000 -0.00001 2.09341 A84 3.14165 -0.00001 0.00033 -0.00035 -0.00002 3.14163 A85 3.14085 0.00001 -0.00007 0.00060 0.00053 3.14137 D1 0.00692 -0.00000 0.00002 -0.00011 -0.00009 0.00683 D2 3.13890 -0.00000 -0.00005 0.00001 -0.00003 3.13887 D3 -0.00529 0.00000 0.00000 0.00006 0.00006 -0.00523 D4 3.12274 -0.00000 -0.00007 0.00002 -0.00005 3.12269 D5 -2.84403 0.00001 -0.00035 0.00040 0.00005 -2.84398 D6 -0.75826 0.00000 -0.00036 0.00037 0.00001 -0.75825 D7 1.35488 0.00001 -0.00031 0.00039 0.00008 1.35496 D8 3.03752 -0.00000 0.00038 -0.00009 0.00029 3.03782 D9 0.00987 -0.00000 -0.00009 -0.00005 -0.00014 0.00973 D10 -1.02742 -0.00000 0.00021 -0.00016 0.00005 -1.02737 D11 1.05898 -0.00000 0.00025 -0.00022 0.00003 1.05901 D12 3.12212 -0.00000 0.00025 -0.00023 0.00003 3.12214 D13 1.97395 0.00000 0.00079 -0.00020 0.00059 1.97454 D14 -2.22283 -0.00000 0.00083 -0.00027 0.00057 -2.22227 D15 -0.15969 -0.00000 0.00083 -0.00027 0.00056 -0.15913 D16 -0.01602 0.00000 0.00012 0.00001 0.00013 -0.01589 D17 3.13216 -0.00000 -0.00006 -0.00002 -0.00007 3.13209 D18 -3.02911 0.00000 -0.00041 0.00005 -0.00036 -3.02947 D19 0.11908 -0.00000 -0.00059 0.00003 -0.00057 0.11852 D20 -0.00644 0.00000 -0.00003 0.00012 0.00009 -0.00635 D21 -3.13797 0.00000 0.00004 -0.00000 0.00004 -3.13793 D22 0.00224 -0.00000 0.00003 -0.00008 -0.00005 0.00219 D23 -3.12657 -0.00000 0.00010 -0.00006 0.00003 -3.12653 D24 -0.00080 0.00000 0.00003 0.00009 0.00012 -0.00068 D25 3.13553 0.00000 0.00005 -0.00001 0.00005 3.13558 D26 0.01436 -0.00000 -0.00010 0.00004 -0.00005 0.01431 D27 -3.13416 0.00000 0.00009 0.00006 0.00016 -3.13401 D28 -0.00840 -0.00000 0.00004 -0.00008 -0.00004 -0.00844 D29 3.13857 0.00000 0.00002 0.00001 0.00003 3.13860 D30 -0.92126 0.00000 0.00016 -0.00009 0.00006 -0.92119 D31 1.25045 -0.00000 0.00017 -0.00013 0.00003 1.25049 D32 -2.98711 0.00000 0.00017 -0.00011 0.00005 -2.98705 D33 -2.99205 0.00001 0.00007 -0.00001 0.00007 -2.99198 D34 -0.82034 0.00000 0.00008 -0.00005 0.00004 -0.82030 D35 1.22529 0.00000 0.00008 -0.00002 0.00006 1.22535 D36 1.17483 -0.00000 0.00018 -0.00017 0.00001 1.17484 D37 -2.93665 -0.00001 0.00019 -0.00021 -0.00002 -2.93667 D38 -0.89102 -0.00000 0.00019 -0.00019 0.00000 -0.89102 D39 1.23033 -0.00000 0.00012 -0.00010 0.00002 1.23035 D40 -0.85392 0.00000 0.00005 0.00000 0.00006 -0.85386 D41 -2.96111 0.00000 0.00009 -0.00001 0.00008 -2.96103 D42 -2.99807 -0.00001 0.00017 -0.00015 0.00002 -2.99805 D43 1.20086 -0.00000 0.00011 -0.00005 0.00006 1.20092 D44 -0.90633 -0.00000 0.00014 -0.00006 0.00008 -0.90625 D45 -0.88787 -0.00000 0.00003 -0.00001 0.00002 -0.88785 D46 -2.97213 0.00000 -0.00003 0.00010 0.00007 -2.97206 D47 1.20387 0.00000 0.00000 0.00008 0.00008 1.20395 D48 -3.07145 -0.00000 0.00029 -0.00008 0.00021 -3.07124 D49 0.06360 0.00000 0.00041 -0.00006 0.00035 0.06395 D50 1.14886 -0.00000 0.00027 -0.00005 0.00023 1.14908 D51 -1.99927 0.00000 0.00039 -0.00003 0.00036 -1.99891 D52 -0.96986 -0.00000 0.00041 -0.00016 0.00024 -0.96962 D53 2.16520 0.00000 0.00052 -0.00014 0.00038 2.16557 D54 1.11891 -0.00000 0.00008 -0.00019 -0.00011 1.11880 D55 -0.98346 -0.00000 0.00008 -0.00020 -0.00012 -0.98358 D56 -3.07114 -0.00000 0.00010 -0.00020 -0.00010 -3.07125 D57 -1.07221 0.00000 0.00007 -0.00016 -0.00009 -1.07230 D58 3.10860 -0.00000 0.00006 -0.00017 -0.00010 3.10850 D59 1.02093 -0.00000 0.00008 -0.00017 -0.00009 1.02084 D60 -3.12380 -0.00000 0.00004 -0.00016 -0.00012 -3.12392 D61 1.05701 -0.00000 0.00003 -0.00017 -0.00014 1.05688 D62 -1.03067 -0.00000 0.00005 -0.00017 -0.00012 -1.03079 D63 1.92963 -0.00000 0.00021 -0.00001 0.00021 1.92984 D64 -1.22272 -0.00000 0.00014 0.00013 0.00027 -1.22246 D65 -2.17133 0.00000 0.00025 -0.00002 0.00023 -2.17110 D66 0.95950 0.00000 0.00017 0.00012 0.00029 0.95979 D67 -0.10511 -0.00000 0.00027 -0.00003 0.00024 -0.10488 D68 3.02572 0.00000 0.00019 0.00010 0.00030 3.02602 D69 -0.00469 0.00000 0.00001 0.00011 0.00012 -0.00458 D70 3.13076 0.00000 0.00007 0.00005 0.00012 3.13088 D71 -3.14001 0.00000 -0.00010 0.00009 -0.00001 -3.14002 D72 -0.00456 0.00000 -0.00004 0.00003 -0.00001 -0.00457 D73 -3.13266 -0.00000 -0.00005 -0.00007 -0.00012 -3.13278 D74 0.01639 -0.00000 -0.00005 -0.00008 -0.00014 0.01625 D75 0.00280 -0.00000 0.00006 -0.00005 0.00001 0.00281 D76 -3.13134 -0.00000 0.00005 -0.00006 -0.00001 -3.13135 D77 3.13845 -0.00000 0.00006 -0.00004 0.00002 3.13848 D78 -0.00163 0.00000 0.00005 -0.00002 0.00002 -0.00160 D79 0.00288 0.00000 0.00000 0.00002 0.00002 0.00289 D80 -3.13721 0.00000 -0.00001 0.00003 0.00002 -3.13719 D81 0.00046 -0.00000 -0.00004 0.00003 -0.00001 0.00045 D82 -3.14080 0.00000 0.00000 0.00001 0.00002 -3.14078 D83 3.13447 0.00000 -0.00003 0.00004 0.00000 3.13448 D84 -0.00679 0.00000 0.00001 0.00002 0.00004 -0.00675 D85 0.00298 -0.00000 -0.00002 -0.00000 -0.00002 0.00296 D86 -3.12365 0.00000 0.00006 0.00004 0.00010 -3.12355 D87 3.13066 -0.00000 -0.00009 -0.00002 -0.00011 3.13055 D88 0.00403 0.00000 -0.00001 0.00002 0.00001 0.00404 D89 -2.92988 0.00001 0.00112 0.00031 0.00143 -2.92844 D90 0.21335 0.00001 0.00102 0.00035 0.00137 0.21472 D91 0.22613 0.00001 0.00120 0.00033 0.00152 0.22766 D92 -2.91383 0.00001 0.00110 0.00037 0.00146 -2.91236 D93 -3.14124 0.00000 -0.00004 0.00002 -0.00001 -3.14125 D94 0.00072 -0.00000 0.00002 -0.00005 -0.00002 0.00070 D95 -0.00117 -0.00000 -0.00003 0.00001 -0.00002 -0.00118 D96 3.14079 -0.00000 0.00003 -0.00006 -0.00003 3.14077 D97 3.13965 -0.00000 0.00006 -0.00004 0.00001 3.13966 D98 -0.00232 0.00000 -0.00000 0.00003 0.00002 -0.00229 D99 -0.00227 -0.00000 0.00001 -0.00003 -0.00002 -0.00229 D100 3.13895 0.00000 -0.00005 0.00004 -0.00001 3.13894 D101 -3.13072 -0.00000 -0.00002 -0.00000 -0.00002 -3.13074 D102 0.02381 -0.00000 0.00004 0.00000 0.00004 0.02386 D103 0.00924 -0.00000 0.00008 -0.00004 0.00004 0.00928 D104 -3.11941 -0.00000 0.00014 -0.00004 0.00010 -3.11930 D105 3.13286 0.00000 0.00003 0.00001 0.00004 3.13290 D106 -0.00616 0.00000 0.00003 0.00000 0.00003 -0.00613 D107 -0.00714 0.00000 -0.00007 0.00005 -0.00002 -0.00716 D108 3.13702 0.00000 -0.00007 0.00004 -0.00003 3.13700 D109 -0.00515 -0.00000 -0.00005 0.00001 -0.00004 -0.00519 D110 -3.14015 0.00000 0.00001 0.00000 0.00002 -3.14013 D111 3.12370 -0.00000 -0.00011 0.00001 -0.00010 3.12360 D112 -0.01130 -0.00000 -0.00004 0.00000 -0.00004 -0.01134 D113 0.00099 -0.00000 0.00002 -0.00002 -0.00000 0.00099 D114 -3.13857 -0.00000 -0.00001 -0.00002 -0.00002 -3.13859 D115 3.13999 -0.00000 0.00002 -0.00002 0.00000 3.13999 D116 0.00042 -0.00000 -0.00001 -0.00001 -0.00002 0.00040 D117 -0.00114 0.00000 0.00000 0.00001 0.00002 -0.00112 D118 -3.13994 0.00000 0.00004 -0.00000 0.00003 -3.13990 D119 3.13388 0.00000 -0.00006 0.00002 -0.00004 3.13383 D120 -0.00493 0.00000 -0.00003 0.00000 -0.00002 -0.00495 D121 0.00320 -0.00000 0.00001 -0.00001 0.00000 0.00321 D122 -3.14118 -0.00000 -0.00002 0.00001 -0.00001 -3.14119 D123 -3.14041 0.00000 0.00004 -0.00001 0.00003 -3.14039 D124 -0.00161 -0.00000 0.00001 0.00000 0.00001 -0.00160 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.006171 0.000006 NO RMS Displacement 0.000977 0.000004 NO Predicted change in Energy=-3.784954D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763162 -1.701350 2.595974 2 9 0 -3.549937 -0.999742 1.766246 3 9 0 -6.991677 -0.956865 -1.399702 4 8 0 -0.814771 0.237117 -1.265450 5 7 0 -2.119669 2.018997 0.701321 6 7 0 1.555853 -1.052501 0.249746 7 7 0 -1.850148 2.725706 -0.421071 8 7 0 -3.659006 3.572337 0.625522 9 7 0 8.633442 0.989189 -1.670981 10 6 0 -1.514158 -0.222118 -0.134587 11 6 0 -0.878625 -1.580663 0.288507 12 6 0 -1.367383 0.817476 1.004323 13 6 0 -2.998731 -0.432841 -0.467894 14 6 0 -0.818696 -2.561391 -0.887097 15 6 0 0.489546 -1.408261 0.897624 16 6 0 -3.943134 -0.805964 0.487029 17 6 0 -3.470711 -0.247370 -1.767281 18 6 0 2.659086 -0.984204 1.074744 19 6 0 -5.286162 -0.988327 0.207659 20 6 0 -4.809823 -0.419725 -2.100733 21 6 0 -3.203656 2.529824 1.302104 22 6 0 2.417590 -1.300494 2.383100 23 6 0 -5.695267 -0.787287 -1.101228 24 6 0 3.954199 -0.574031 0.498362 25 6 0 -2.800339 3.644686 -0.420639 26 6 0 5.152096 -0.724417 1.208262 27 6 0 3.991013 -0.019473 -0.786913 28 6 0 6.357569 -0.321960 0.656442 29 6 0 5.191092 0.384482 -1.350308 30 6 0 6.379985 0.235621 -0.627451 31 6 0 7.626207 0.652246 -1.204564 32 1 0 -1.530135 -1.997662 1.061218 33 1 0 -0.313281 1.081721 1.107912 34 1 0 -1.735331 0.428990 1.952794 35 1 0 -0.159867 -2.178289 -1.667136 36 1 0 -1.814777 -2.713979 -1.309261 37 1 0 -0.436319 -3.526716 -0.547350 38 1 0 -1.013403 1.183758 -1.366030 39 1 0 -2.757819 0.033442 -2.532640 40 1 0 -5.983194 -1.274832 0.984669 41 1 0 -5.163583 -0.273306 -3.113925 42 1 0 -3.612377 2.120668 2.214591 43 1 0 3.102455 -1.307635 3.218002 44 1 0 -2.868435 4.390703 -1.199168 45 1 0 5.152379 -1.170056 2.196694 46 1 0 3.064982 0.092993 -1.337986 47 1 0 7.280330 -0.443176 1.212133 48 1 0 5.211024 0.815493 -2.344810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447867 0.000000 3 F 8.755410 4.676605 0.000000 4 O 4.599797 4.266396 6.292677 0.000000 5 N 5.073600 3.506069 6.083298 2.957371 0.000000 6 N 2.560108 5.326504 8.705751 3.094963 4.811184 7 N 5.960770 4.642477 6.399560 2.824545 1.353455 8 N 7.158912 4.713497 5.976781 4.773797 2.188188 9 N 9.348113 12.814254 15.748177 9.486770 11.059734 10 C 3.851010 2.891757 5.669531 1.406731 2.467384 11 C 2.834508 3.107585 6.372486 2.392318 3.829904 12 C 3.662931 2.940467 6.368698 2.407087 1.449620 13 C 5.014802 2.369933 4.133580 2.419633 2.855053 14 C 3.920934 4.115659 6.398668 2.823971 5.019517 15 C 1.745039 4.151965 7.839015 3.014532 4.311918 16 C 5.234365 1.352238 3.588334 3.734415 3.369177 17 C 6.251218 3.613606 3.610499 2.746011 3.613271 18 C 2.534357 6.247429 9.962974 4.363005 5.656426 19 C 6.542688 2.333195 2.343796 4.864679 4.394813 20 C 7.399985 4.108194 2.353817 4.133954 4.586480 21 C 5.942439 3.576755 5.814281 4.189942 1.340490 22 C 1.715556 6.006857 10.147018 5.111196 5.868059 23 C 7.497741 3.587476 1.341090 4.989550 4.889715 24 C 3.981651 7.622389 11.115818 5.148988 6.607334 25 C 7.097788 5.187974 6.300806 4.033325 2.089251 26 C 4.705622 8.724249 12.422831 6.530490 7.788573 27 C 4.969070 8.021562 11.039641 4.836362 6.611402 28 C 6.079629 9.992483 13.521583 7.446388 8.794638 29 C 6.287321 9.382673 12.256488 6.008270 7.767113 30 C 6.759514 10.288792 13.446923 7.222988 8.785794 31 C 8.190537 11.681650 14.707476 8.451399 10.024096 32 H 2.775335 2.360616 6.080117 3.304447 4.075614 33 H 3.334448 3.904079 7.419227 2.568598 2.075293 34 H 3.345817 2.317082 6.386627 3.352811 2.059618 35 H 4.387888 4.966856 6.945288 2.534648 5.202656 36 H 4.787697 3.925319 5.467716 3.116231 5.151355 37 H 3.827689 4.629572 7.092486 3.850368 5.928557 38 H 5.213206 4.583975 6.350052 0.972471 2.489054 39 H 6.458288 4.491696 4.493308 2.328666 3.848138 40 H 6.949211 2.570463 2.608326 5.836233 5.084921 41 H 8.352758 5.191111 2.597642 4.752847 5.392233 42 H 5.822252 3.153073 5.827006 4.846138 2.128027 43 H 2.452391 6.815916 11.105752 6.150794 6.683617 44 H 8.043924 6.189913 6.755578 4.634027 3.130096 45 H 4.439248 8.714619 12.667186 7.040842 8.080153 46 H 4.898376 7.388333 10.111498 3.883106 5.894817 47 H 6.780228 10.858705 14.518117 8.493049 9.730529 48 H 7.108398 9.846334 12.366907 6.148963 8.029097 6 7 8 9 10 6 N 0.000000 7 N 5.130856 0.000000 8 N 6.980336 2.254796 0.000000 9 N 7.612487 10.699693 12.769137 0.000000 10 C 3.203469 2.980709 4.424481 10.334484 0.000000 11 C 2.491414 4.471261 5.864939 10.046052 1.558382 12 C 3.551269 2.430257 3.603371 10.353900 1.549005 13 C 4.652228 3.361228 4.203923 11.780367 1.536052 14 C 3.034410 5.406890 6.926614 10.127389 2.553847 15 C 1.297429 4.929788 6.487748 8.869529 2.547003 16 C 5.509623 4.204513 4.389696 12.886033 2.574336 17 C 5.475671 3.643855 4.511222 12.167533 2.548416 18 C 1.379278 6.027776 7.802701 6.864854 4.411260 19 C 6.842446 5.098581 4.860237 14.184331 3.864223 20 C 6.815202 4.634077 4.969246 13.523723 3.842679 21 C 6.049251 2.199928 1.323609 12.301613 3.534356 22 C 2.314151 6.502865 7.984897 7.766276 4.791689 23 C 7.380664 5.252492 5.112177 14.449650 4.328450 24 C 2.458212 6.739738 8.670030 5.389343 5.516104 25 C 6.441226 1.321888 1.355358 11.804506 4.085127 26 C 3.736222 7.974302 9.820244 4.831797 6.818687 27 C 2.841093 6.464442 8.568480 4.832301 5.547387 28 C 4.873968 8.821333 10.747012 3.509360 7.912002 29 C 4.223748 7.478226 9.612000 3.509741 6.841514 30 C 5.069613 8.601058 10.652931 2.595167 7.922748 31 C 6.470732 9.732133 11.799668 1.159999 9.244222 32 H 3.327933 4.960826 5.978864 10.940041 2.140738 33 H 2.963953 2.720742 4.198779 9.368814 2.164696 34 H 3.990875 3.305045 3.916990 10.998046 2.197730 35 H 2.808118 5.334688 7.111255 9.346401 2.830091 36 H 4.068434 5.511833 6.830983 11.090968 2.771209 37 H 3.275035 6.411524 7.884028 10.193945 3.500354 38 H 3.769969 1.992660 4.082989 9.653625 1.934863 39 H 5.246781 3.539897 4.828033 11.463714 2.713422 40 H 7.578046 5.921357 5.387568 15.027452 4.725804 41 H 7.554617 5.217699 5.571014 13.929604 4.711409 42 H 6.374968 3.227729 2.152826 12.897209 3.925533 43 H 3.356727 7.351120 8.732263 7.731066 5.807866 44 H 7.162552 2.101085 2.150400 12.003586 4.923974 45 H 4.091384 8.430008 10.129135 5.633743 7.125740 46 H 2.471946 5.650700 7.821330 5.649939 4.745101 47 H 5.836702 9.801775 11.667798 3.492124 8.899749 48 H 4.856068 7.563719 9.751948 3.492443 7.154705 11 12 13 14 15 11 C 0.000000 12 C 2.549970 0.000000 13 C 2.526754 2.528243 0.000000 14 C 1.532143 3.910916 3.075550 0.000000 15 C 1.507527 2.900599 3.870938 2.495282 0.000000 16 C 3.167141 3.088308 1.393914 3.838209 4.492215 17 C 3.566910 3.638636 1.394837 3.628029 4.912537 18 C 3.672782 4.411741 5.890214 4.293169 2.217679 19 C 4.447896 4.387759 2.448933 4.861200 5.831912 20 C 4.744529 4.798170 2.438521 4.689214 6.168521 21 C 4.830037 2.528381 3.457206 6.033333 5.414043 22 C 3.915463 4.551136 6.182032 4.770492 2.436310 23 C 5.075514 5.073381 2.792499 5.193672 6.529389 24 C 4.941006 5.523724 7.021170 5.352535 3.585969 25 C 5.612499 3.475197 4.082624 6.531453 6.171988 26 C 6.160252 6.702434 8.326494 6.589033 4.722659 27 C 5.225631 5.711515 7.009220 5.441018 4.126338 28 C 7.354061 7.816279 9.424265 7.674396 5.972597 29 C 6.587031 6.981788 8.277673 6.708970 5.511049 30 C 7.538255 7.938699 9.403861 7.727335 6.302814 31 C 8.918930 9.262350 10.705578 9.041274 7.719897 32 H 1.093360 2.820413 2.635076 2.149388 2.110277 33 H 2.842416 1.091644 3.462471 4.184228 2.624645 34 H 2.746361 1.088993 2.863331 4.224639 3.072287 35 H 2.167558 4.191586 3.541740 1.090543 2.755480 36 H 2.171094 4.245469 2.704300 1.092557 3.447483 37 H 2.163657 4.706015 4.018001 1.092471 2.726358 38 H 3.224544 2.424467 2.713221 3.780665 3.755203 39 H 3.754407 3.880480 2.130407 3.633340 4.938683 40 H 5.160891 5.067924 3.424311 5.641877 6.474700 41 H 5.625530 5.706217 3.422501 5.391858 7.024138 42 H 4.988291 2.864098 3.754024 6.272702 5.568977 43 H 4.950301 5.421800 7.181613 5.813705 3.495937 44 H 6.467591 4.458305 4.880401 7.254683 7.021436 45 H 6.338989 6.919489 8.607213 6.862894 4.846270 46 H 4.582427 5.065288 6.148347 4.725675 3.726202 47 H 8.289482 8.741588 10.415454 8.630633 6.866225 48 H 7.054059 7.381878 8.513591 7.062988 6.144169 16 17 18 19 20 16 C 0.000000 17 C 2.370048 0.000000 18 C 6.630722 6.796649 0.000000 19 C 1.383846 2.783032 7.992422 0.000000 20 C 2.756237 1.390725 8.135532 2.424640 0.000000 21 C 3.512643 4.147921 6.838993 4.232260 4.781100 22 C 6.655708 7.280578 1.367537 8.011104 8.550789 23 C 2.364927 2.384069 8.635325 1.385990 1.384963 24 C 7.900746 7.769758 1.475730 9.254211 9.142603 25 C 4.683816 4.172642 7.312189 5.295175 4.835305 26 C 9.124145 9.134233 2.510063 10.489427 10.501528 27 C 8.074167 7.529301 2.484049 9.380502 8.907358 28 C 10.313459 10.122997 3.780519 11.671415 11.503139 29 C 9.392925 8.694821 3.763673 10.681044 10.061221 30 C 10.435216 9.928177 4.269722 11.759865 11.305389 31 C 11.782933 11.147535 5.704867 13.092560 12.514275 32 H 2.751799 3.850944 4.310087 3.981841 4.821221 33 H 4.138198 4.472424 3.619960 5.461236 5.724389 34 H 2.923691 4.160284 4.698828 4.202700 5.157897 35 H 4.564735 3.834079 4.109773 5.586570 4.990254 36 H 3.375956 3.006004 5.356402 4.162864 3.854909 37 H 4.557431 4.631401 4.321699 5.525797 5.585152 38 H 3.997017 2.871844 4.913717 5.044890 4.186137 39 H 3.350817 1.082979 6.587236 3.865976 2.145373 40 H 2.151587 3.865421 8.647634 1.082443 3.409943 41 H 3.839283 2.163317 8.901936 3.399882 1.083118 42 H 3.414534 4.634973 7.090185 4.061426 5.148737 43 H 7.572991 8.317675 2.212406 8.918128 9.575043 44 H 5.568087 4.711391 8.038270 6.062881 5.265171 45 H 9.261958 9.535309 2.740406 10.627907 10.875492 46 H 7.297430 6.558614 2.673270 8.561534 7.928253 47 H 11.252711 11.157962 4.654834 12.618354 12.535845 48 H 9.718387 8.765599 4.630837 10.952615 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887546 0.000000 23 C 4.794514 8.844341 0.000000 24 C 7.843138 2.537944 9.783474 0.000000 25 C 2.091274 7.716381 5.337246 8.016603 0.000000 26 C 8.967579 3.031441 11.090670 1.400546 9.218655 27 C 7.913669 3.763729 9.721746 1.400293 7.725456 28 C 9.998328 4.411612 12.189207 2.421717 10.038011 29 C 9.061433 4.946696 10.952072 2.422030 8.680794 30 C 10.041549 5.208037 12.127757 2.794177 9.795041 31 C 11.273625 6.619231 13.399425 4.229344 10.875757 32 H 4.832890 4.221131 4.846597 5.693984 5.970378 33 H 3.238670 3.841706 6.110586 4.617841 3.884677 34 H 2.644406 4.519184 5.146598 5.957531 4.136198 35 H 6.344081 4.880391 5.735485 4.918187 6.514053 36 H 6.020439 5.791753 4.337467 6.413109 6.495660 37 H 6.910884 4.657080 5.955483 5.393377 7.552063 38 H 3.705137 5.656784 5.086746 5.589531 3.184819 39 H 4.597386 7.261456 3.369145 7.389667 4.183711 40 H 4.722500 8.516421 2.161381 9.973936 6.025538 41 H 5.585712 9.420540 2.144251 9.811881 5.309367 42 H 1.080322 6.934929 4.877427 8.213399 3.150631 43 H 7.626519 1.079885 9.814602 2.942802 8.521043 44 H 3.135539 8.553621 5.900183 8.606888 1.080410 45 H 9.182196 2.744236 11.344347 2.162224 9.658048 46 H 7.225236 4.025843 8.807548 2.146579 6.917950 47 H 10.897742 5.074682 13.184694 3.404370 10.999838 48 H 9.329831 5.885050 11.093357 3.404998 8.711412 26 27 28 29 30 26 C 0.000000 27 C 2.413666 0.000000 28 C 1.385512 2.788433 0.000000 29 C 2.788810 1.385923 2.426268 0.000000 30 C 2.408159 2.407839 1.399921 1.399339 0.000000 31 C 3.719968 3.720252 2.453948 2.454124 1.435167 32 H 6.804041 6.149137 8.073890 7.527613 8.391016 33 H 5.756956 4.830107 6.831865 6.068534 6.966145 34 H 7.022914 6.363813 8.230400 7.673838 8.517828 35 H 6.212778 4.760786 7.163934 5.941459 7.048232 36 H 7.670306 6.421869 8.739163 7.660570 8.736081 37 H 6.493491 5.653265 7.607660 6.899997 7.786116 38 H 6.948489 5.179510 7.790302 6.255785 7.490437 39 H 8.782679 6.971161 9.663687 8.044023 9.336491 40 H 11.151126 10.207802 12.381847 11.535601 12.559004 41 H 11.193660 9.449129 12.122499 10.524367 11.819286 42 H 9.269476 8.449897 10.382393 9.655253 10.558309 43 H 2.929202 4.299795 4.257806 5.300483 5.283119 44 H 9.812700 8.165270 10.524810 9.001590 10.155040 45 H 1.084247 3.402135 2.131696 3.872895 3.385076 46 H 3.392283 1.083450 3.871829 2.146034 3.393295 47 H 2.146740 3.872378 1.083962 3.408231 2.157650 48 H 3.872870 2.147706 3.408207 1.084067 2.156859 31 32 33 34 35 31 C 0.000000 32 H 9.797672 0.000000 33 H 8.280547 3.311421 0.000000 34 H 9.882163 2.593386 1.778232 0.000000 35 H 8.297520 3.058460 4.283934 4.731161 0.000000 36 H 10.023702 2.492650 4.743896 4.530515 1.775884 37 H 9.104942 2.474254 4.898237 4.856517 1.774430 38 H 8.657450 4.034846 2.573125 3.479289 3.481745 39 H 10.486882 4.306786 4.508689 4.617473 3.519972 40 H 13.918411 4.511992 6.141371 4.678100 6.462154 41 H 12.964607 5.797169 6.571563 6.157741 5.546109 42 H 11.838608 4.756746 3.631554 2.540396 6.743045 43 H 6.623032 5.156427 4.672125 5.293466 5.938464 44 H 11.140628 6.907358 4.775018 5.187867 7.120884 45 H 4.583576 6.828633 6.010772 7.075095 6.645726 46 H 4.597319 5.589465 4.286334 5.829676 3.958119 47 H 2.675819 8.947820 7.745908 9.087980 8.164394 48 H 2.675802 8.059658 6.519978 8.177446 6.186149 36 37 38 39 40 36 H 0.000000 37 H 1.772342 0.000000 38 H 3.979670 4.815790 0.000000 39 H 3.151873 4.690998 2.393155 0.000000 40 H 4.970811 6.179473 6.022397 4.948342 0.000000 41 H 4.519756 6.286414 4.733092 2.493930 4.298056 42 H 6.246816 7.043337 4.522534 5.255757 4.320058 43 H 6.830306 5.623621 6.645350 8.319325 9.356167 44 H 7.183232 8.308163 3.708569 4.558082 6.824160 45 H 7.950891 6.657114 7.500021 9.294419 11.201828 46 H 5.629561 5.097696 4.221822 5.944388 9.441141 47 H 9.707468 8.494155 8.836280 10.724500 13.291518 48 H 7.930410 7.346981 6.311666 8.009328 11.864459 41 42 43 44 45 41 H 0.000000 42 H 6.044042 0.000000 43 H 10.463771 7.605856 0.000000 44 H 5.539583 4.166565 9.361302 0.000000 45 H 11.637263 9.362164 2.294381 10.333798 0.000000 46 H 8.425996 7.830670 4.766570 7.327688 4.294937 47 H 13.175530 11.235180 4.714386 11.496877 2.454769 48 H 10.459899 10.017186 6.316535 8.909112 4.956925 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478144 4.303268 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833640 0.0627107 0.0596623 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8940513429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8519363852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000027 0.000062 -0.000021 Rot= 1.000000 0.000018 0.000004 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2356 2111. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609304 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002558 -0.000006731 -0.000006016 2 9 0.000001981 -0.000002498 0.000003285 3 9 -0.000011422 0.000001385 -0.000003583 4 8 -0.000008012 0.000004555 -0.000002714 5 7 -0.000006060 0.000018911 0.000024282 6 7 -0.000005891 -0.000006848 0.000000615 7 7 -0.000003266 -0.000001650 0.000001771 8 7 0.000000845 -0.000002859 0.000002103 9 7 -0.000009264 0.000010373 0.000011244 10 6 -0.000002645 -0.000006741 0.000004526 11 6 -0.000000029 0.000010983 -0.000004886 12 6 -0.000002249 -0.000010996 -0.000010980 13 6 -0.000000943 -0.000003863 0.000014997 14 6 -0.000001194 0.000005467 0.000002797 15 6 0.000002605 0.000001846 -0.000005511 16 6 0.000017468 0.000002938 -0.000010693 17 6 -0.000002247 0.000003761 -0.000005685 18 6 0.000012621 -0.000001145 0.000005841 19 6 -0.000022099 -0.000000504 -0.000016451 20 6 0.000001094 0.000002796 -0.000001882 21 6 0.000000489 -0.000016433 -0.000001250 22 6 -0.000003141 0.000001691 -0.000005150 23 6 0.000016224 -0.000000823 0.000020091 24 6 -0.000000425 -0.000003732 -0.000005382 25 6 0.000010924 0.000003066 0.000001037 26 6 -0.000006030 -0.000002819 -0.000009513 27 6 -0.000000449 -0.000002124 0.000014305 28 6 -0.000002930 0.000004727 -0.000013894 29 6 0.000004310 0.000003564 -0.000001312 30 6 -0.000004631 0.000006030 0.000016528 31 6 0.000016806 -0.000015382 -0.000025636 32 1 -0.000002031 -0.000006669 0.000001791 33 1 0.000001748 -0.000000194 -0.000001871 34 1 0.000001258 0.000000705 0.000002394 35 1 -0.000001807 0.000001286 -0.000002387 36 1 -0.000002677 -0.000000307 -0.000005486 37 1 0.000001946 -0.000001025 -0.000006309 38 1 0.000008004 0.000002455 0.000003138 39 1 -0.000002486 0.000004037 0.000001892 40 1 0.000004162 -0.000000468 0.000001206 41 1 0.000000613 0.000004215 0.000002569 42 1 0.000000656 -0.000001667 0.000006711 43 1 0.000001388 -0.000001976 -0.000002777 44 1 -0.000002512 0.000003212 0.000007323 45 1 -0.000000472 -0.000005309 0.000002107 46 1 -0.000002888 0.000002429 -0.000003250 47 1 -0.000000046 -0.000001091 -0.000001415 48 1 0.000000147 0.000003423 0.000001479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025636 RMS 0.000007345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023735 RMS 0.000003454 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.07D-08 DEPred=-3.78D-08 R= 8.10D-01 Trust test= 8.10D-01 RLast= 3.42D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00336 0.00530 0.00697 0.00753 Eigenvalues --- 0.00843 0.00952 0.01269 0.01493 0.01649 Eigenvalues --- 0.01686 0.01752 0.01820 0.01999 0.02089 Eigenvalues --- 0.02098 0.02151 0.02159 0.02172 0.02189 Eigenvalues --- 0.02194 0.02204 0.02213 0.02216 0.02218 Eigenvalues --- 0.02244 0.02250 0.02277 0.02286 0.02296 Eigenvalues --- 0.02387 0.02425 0.02498 0.02501 0.02684 Eigenvalues --- 0.02881 0.03816 0.04472 0.04914 0.05092 Eigenvalues --- 0.05463 0.05612 0.05688 0.05898 0.06455 Eigenvalues --- 0.07198 0.07652 0.08292 0.09282 0.12717 Eigenvalues --- 0.14738 0.15771 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16028 0.16075 0.16119 0.16281 0.17033 Eigenvalues --- 0.17580 0.19087 0.20453 0.21955 0.22340 Eigenvalues --- 0.22766 0.23096 0.23496 0.23726 0.24099 Eigenvalues --- 0.24298 0.24515 0.24768 0.24977 0.24992 Eigenvalues --- 0.25031 0.25204 0.25771 0.25870 0.26958 Eigenvalues --- 0.27644 0.28730 0.28958 0.29447 0.30413 Eigenvalues --- 0.31414 0.32482 0.32846 0.33654 0.34502 Eigenvalues --- 0.34534 0.34628 0.34659 0.34878 0.35135 Eigenvalues --- 0.35383 0.35490 0.35494 0.35590 0.35629 Eigenvalues --- 0.35679 0.35768 0.35861 0.35979 0.36049 Eigenvalues --- 0.36505 0.39420 0.40547 0.41967 0.42591 Eigenvalues --- 0.43037 0.43555 0.44871 0.45825 0.46548 Eigenvalues --- 0.46696 0.46860 0.47553 0.47650 0.47783 Eigenvalues --- 0.48287 0.48457 0.49437 0.49791 0.52551 Eigenvalues --- 0.52889 0.53356 0.54975 0.56752 0.61401 Eigenvalues --- 0.62885 0.66053 1.29085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.55832031D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29129 -0.11677 -0.17452 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056311 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00003 0.00001 0.00004 3.29768 R2 3.24193 -0.00000 -0.00001 -0.00000 -0.00002 3.24191 R3 2.55536 0.00000 0.00000 0.00001 0.00001 2.55537 R4 2.53429 0.00001 -0.00001 0.00001 0.00001 2.53430 R5 2.65834 0.00000 -0.00001 -0.00000 -0.00001 2.65832 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00001 1.83770 R7 2.55766 0.00000 -0.00002 0.00000 -0.00002 2.55764 R8 2.73938 0.00000 -0.00000 0.00001 0.00001 2.73939 R9 2.53316 -0.00001 -0.00000 -0.00001 -0.00001 2.53315 R10 2.45179 -0.00000 0.00001 -0.00001 -0.00000 2.45179 R11 2.60646 0.00001 0.00001 0.00002 0.00003 2.60649 R12 2.49801 -0.00001 -0.00000 -0.00001 -0.00001 2.49800 R13 2.50126 0.00000 0.00001 0.00000 0.00001 2.50127 R14 2.56126 0.00000 0.00001 0.00001 0.00002 2.56128 R15 2.19208 -0.00001 0.00001 -0.00000 0.00000 2.19208 R16 2.94492 -0.00000 0.00001 -0.00001 -0.00000 2.94491 R17 2.92719 -0.00000 -0.00001 -0.00000 -0.00001 2.92719 R18 2.90272 -0.00000 0.00000 -0.00000 0.00000 2.90272 R19 2.89533 -0.00000 -0.00001 -0.00000 -0.00002 2.89531 R20 2.84881 0.00000 -0.00001 0.00000 -0.00001 2.84881 R21 2.06615 0.00001 -0.00001 0.00001 0.00000 2.06615 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05789 R24 2.63412 -0.00001 -0.00001 -0.00002 -0.00003 2.63408 R25 2.63586 0.00000 0.00001 0.00002 0.00003 2.63589 R26 2.06083 -0.00000 0.00001 -0.00000 0.00001 2.06083 R27 2.06463 0.00000 -0.00000 0.00001 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R29 2.61509 0.00001 -0.00000 0.00002 0.00002 2.61511 R30 2.62809 -0.00000 -0.00001 -0.00001 -0.00002 2.62807 R31 2.04653 -0.00000 0.00000 -0.00001 -0.00000 2.04653 R32 2.58427 -0.00001 -0.00001 -0.00001 -0.00002 2.58425 R33 2.78872 -0.00001 -0.00001 -0.00001 -0.00002 2.78870 R34 2.61914 -0.00001 0.00000 -0.00002 -0.00002 2.61912 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61720 0.00000 0.00001 0.00001 0.00002 2.61722 R37 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64665 -0.00001 0.00000 -0.00001 -0.00001 2.64664 R41 2.64617 -0.00001 -0.00000 -0.00001 -0.00001 2.64616 R42 2.04168 0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61824 0.00000 0.00002 0.00001 0.00002 2.61826 R44 2.04893 0.00001 -0.00001 0.00001 0.00000 2.04893 R45 2.61902 0.00001 0.00000 0.00001 0.00001 2.61902 R46 2.04742 0.00000 0.00000 0.00001 0.00001 2.04743 R47 2.64547 -0.00001 -0.00000 -0.00001 -0.00002 2.64545 R48 2.04839 0.00000 -0.00001 -0.00000 -0.00001 2.04839 R49 2.64437 -0.00000 0.00001 -0.00000 0.00001 2.64438 R50 2.04859 -0.00000 -0.00001 -0.00000 -0.00001 2.04858 R51 2.71207 0.00001 -0.00001 0.00002 0.00001 2.71208 A1 1.56200 0.00000 -0.00001 0.00000 -0.00001 1.56199 A2 1.87484 0.00001 -0.00002 0.00004 0.00002 1.87486 A3 2.09761 -0.00001 0.00001 -0.00004 -0.00003 2.09758 A4 1.91104 0.00000 0.00000 0.00001 0.00002 1.91106 A5 2.26768 0.00000 0.00001 0.00001 0.00002 2.26770 A6 1.95225 0.00000 -0.00002 0.00001 -0.00001 1.95224 A7 1.79219 0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79122 0.00000 -0.00002 0.00001 -0.00001 1.79121 A9 1.87559 0.00000 0.00002 -0.00002 0.00000 1.87559 A10 1.90166 -0.00000 0.00001 0.00000 0.00002 1.90167 A11 1.92928 0.00000 -0.00002 0.00002 -0.00000 1.92928 A12 1.92497 0.00000 -0.00002 -0.00001 -0.00004 1.92493 A13 1.91078 -0.00000 -0.00001 -0.00001 -0.00002 1.91076 A14 1.92111 0.00000 0.00002 0.00002 0.00004 1.92115 A15 1.94513 -0.00000 0.00002 -0.00000 0.00002 1.94515 A16 1.96072 0.00000 -0.00000 -0.00000 -0.00001 1.96072 A17 1.85600 0.00000 -0.00002 0.00002 -0.00000 1.85599 A18 1.92594 0.00000 -0.00002 0.00000 -0.00002 1.92593 A19 1.89805 -0.00000 0.00000 -0.00001 -0.00001 1.89805 A20 1.87429 -0.00000 0.00002 -0.00001 0.00001 1.87431 A21 1.93202 0.00000 -0.00002 0.00004 0.00002 1.93204 A22 1.89685 -0.00000 -0.00000 -0.00003 -0.00003 1.89682 A23 1.87800 -0.00000 0.00002 -0.00001 0.00001 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94867 0.00000 -0.00000 0.00000 -0.00000 1.94866 A26 1.90706 0.00000 -0.00001 -0.00000 -0.00001 1.90705 A27 2.14466 0.00000 0.00004 0.00001 0.00005 2.14471 A28 2.10707 0.00000 -0.00002 -0.00000 -0.00003 2.10704 A29 2.03144 -0.00000 -0.00001 -0.00001 -0.00002 2.03141 A30 1.92580 -0.00000 0.00001 0.00000 0.00001 1.92581 A31 1.92860 0.00000 0.00000 0.00002 0.00002 1.92862 A32 1.91843 0.00000 -0.00001 0.00001 -0.00000 1.91843 A33 1.90018 -0.00000 -0.00000 -0.00001 -0.00001 1.90017 A34 1.89800 -0.00000 0.00000 -0.00002 -0.00001 1.89799 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00001 1.89216 A36 1.98579 -0.00000 0.00001 -0.00001 -0.00000 1.98579 A37 2.11336 -0.00000 -0.00002 -0.00001 -0.00003 2.11333 A38 2.18399 0.00001 0.00001 0.00002 0.00003 2.18402 A39 2.08223 -0.00000 -0.00000 -0.00000 -0.00001 2.08222 A40 2.04237 -0.00000 -0.00001 -0.00001 -0.00002 2.04235 A41 2.15857 0.00000 0.00001 0.00001 0.00003 2.15860 A42 2.13258 -0.00000 0.00001 -0.00000 0.00001 2.13259 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09039 -0.00000 -0.00001 -0.00000 -0.00001 2.09038 A45 2.00375 -0.00000 0.00001 -0.00001 0.00000 2.00375 A46 2.07386 0.00000 0.00000 0.00000 0.00001 2.07387 A47 2.20550 0.00000 -0.00002 0.00000 -0.00001 2.20548 A48 2.04654 -0.00000 -0.00000 -0.00001 -0.00001 2.04653 A49 2.11170 -0.00000 0.00000 -0.00002 -0.00001 2.11169 A50 2.12494 0.00000 -0.00000 0.00002 0.00002 2.12496 A51 2.06628 0.00000 0.00000 0.00001 0.00001 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00001 -0.00001 2.12001 A53 2.09689 0.00000 0.00000 -0.00000 0.00000 2.09689 A54 1.92756 -0.00001 0.00001 -0.00002 -0.00001 1.92755 A55 2.14143 0.00000 -0.00004 0.00000 -0.00003 2.14140 A56 2.21417 0.00000 0.00003 0.00001 0.00004 2.21422 A57 1.92096 0.00000 0.00001 0.00001 0.00001 1.92098 A58 2.11078 0.00000 0.00001 0.00000 0.00001 2.11079 A59 2.25134 -0.00000 -0.00002 -0.00001 -0.00002 2.25132 A60 2.06823 0.00000 0.00001 0.00001 0.00002 2.06825 A61 2.08400 -0.00000 0.00000 -0.00001 -0.00001 2.08399 A62 2.13095 0.00000 -0.00001 -0.00000 -0.00001 2.13095 A63 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12093 A64 2.08477 0.00000 -0.00001 0.00001 0.00000 2.08477 A65 2.07748 -0.00000 0.00001 -0.00001 0.00000 2.07748 A66 2.00263 -0.00000 0.00001 -0.00001 0.00000 2.00263 A67 2.12363 0.00001 -0.00001 0.00002 0.00001 2.12364 A68 2.15691 -0.00000 -0.00000 -0.00001 -0.00001 2.15690 A69 2.10726 0.00000 -0.00001 0.00000 -0.00001 2.10725 A70 2.10185 -0.00000 -0.00001 -0.00000 -0.00001 2.10183 A71 2.07401 0.00000 0.00001 0.00000 0.00002 2.07403 A72 2.10751 0.00000 0.00000 0.00001 0.00001 2.10752 A73 2.07772 0.00000 -0.00000 0.00000 0.00000 2.07772 A74 2.09795 -0.00000 -0.00000 -0.00001 -0.00001 2.09793 A75 2.08851 0.00000 -0.00001 0.00001 -0.00000 2.08851 A76 2.09903 -0.00000 0.00000 -0.00001 -0.00001 2.09902 A77 2.09563 -0.00000 0.00001 0.00000 0.00001 2.09564 A78 2.08827 0.00000 -0.00002 -0.00000 -0.00002 2.08825 A79 2.09987 0.00000 0.00001 0.00000 0.00001 2.09988 A80 2.09505 -0.00000 0.00001 -0.00000 0.00001 2.09505 A81 2.09731 -0.00000 0.00002 -0.00001 0.00001 2.09732 A82 2.09246 0.00000 -0.00002 0.00001 -0.00001 2.09245 A83 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14163 -0.00001 0.00001 -0.00006 -0.00005 3.14158 A85 3.14137 -0.00002 0.00011 -0.00083 -0.00073 3.14065 D1 0.00683 0.00000 -0.00000 0.00001 0.00001 0.00685 D2 3.13887 0.00000 -0.00001 0.00003 0.00002 3.13889 D3 -0.00523 -0.00000 -0.00000 -0.00004 -0.00004 -0.00527 D4 3.12269 -0.00000 -0.00004 -0.00003 -0.00007 3.12262 D5 -2.84398 0.00000 -0.00004 0.00030 0.00026 -2.84372 D6 -0.75825 0.00000 -0.00005 0.00028 0.00022 -0.75802 D7 1.35496 0.00001 -0.00003 0.00031 0.00028 1.35524 D8 3.03782 0.00000 0.00019 -0.00010 0.00009 3.03791 D9 0.00973 0.00000 -0.00002 -0.00003 -0.00005 0.00968 D10 -1.02737 -0.00000 0.00008 -0.00026 -0.00018 -1.02756 D11 1.05901 -0.00000 0.00007 -0.00026 -0.00019 1.05882 D12 3.12214 -0.00000 0.00007 -0.00028 -0.00021 3.12194 D13 1.97454 -0.00000 0.00033 -0.00035 -0.00002 1.97452 D14 -2.22227 -0.00000 0.00033 -0.00035 -0.00002 -2.22229 D15 -0.15913 -0.00001 0.00033 -0.00037 -0.00004 -0.15917 D16 -0.01589 -0.00000 0.00001 0.00007 0.00008 -0.01581 D17 3.13209 -0.00000 -0.00005 0.00002 -0.00003 3.13206 D18 -3.02947 0.00000 -0.00022 0.00015 -0.00007 -3.02954 D19 0.11852 0.00000 -0.00029 0.00011 -0.00018 0.11834 D20 -0.00635 -0.00000 0.00001 0.00001 0.00002 -0.00633 D21 -3.13793 -0.00000 0.00002 -0.00001 0.00001 -3.13792 D22 0.00219 -0.00000 -0.00001 -0.00004 -0.00005 0.00215 D23 -3.12653 -0.00000 0.00004 -0.00002 0.00001 -3.12652 D24 -0.00068 -0.00000 0.00002 -0.00001 0.00000 -0.00068 D25 3.13558 -0.00000 0.00001 0.00002 0.00003 3.13561 D26 0.01431 -0.00000 -0.00000 -0.00007 -0.00007 0.01424 D27 -3.13401 -0.00000 0.00007 -0.00002 0.00004 -3.13396 D28 -0.00844 0.00000 -0.00001 0.00005 0.00004 -0.00840 D29 3.13860 -0.00000 -0.00000 0.00002 0.00002 3.13862 D30 -0.92119 -0.00000 0.00003 -0.00002 0.00000 -0.92119 D31 1.25049 -0.00000 0.00002 -0.00003 -0.00001 1.25048 D32 -2.98705 -0.00000 0.00003 -0.00002 0.00000 -2.98705 D33 -2.99198 -0.00000 0.00001 -0.00001 0.00000 -2.99198 D34 -0.82030 0.00000 0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 0.00000 0.00001 -0.00001 0.00000 1.22535 D36 1.17484 -0.00000 0.00001 -0.00002 -0.00001 1.17483 D37 -2.93667 0.00000 -0.00000 -0.00002 -0.00002 -2.93669 D38 -0.89102 0.00000 0.00001 -0.00002 -0.00001 -0.89103 D39 1.23035 -0.00000 0.00003 -0.00007 -0.00004 1.23031 D40 -0.85386 0.00000 0.00004 -0.00005 -0.00002 -0.85388 D41 -2.96103 -0.00000 0.00004 -0.00005 -0.00001 -2.96104 D42 -2.99805 -0.00000 0.00004 -0.00010 -0.00005 -2.99811 D43 1.20092 0.00000 0.00005 -0.00008 -0.00003 1.20089 D44 -0.90625 0.00000 0.00006 -0.00008 -0.00002 -0.90628 D45 -0.88785 -0.00000 0.00003 -0.00010 -0.00008 -0.88792 D46 -2.97206 -0.00000 0.00004 -0.00009 -0.00005 -2.97211 D47 1.20395 -0.00000 0.00004 -0.00009 -0.00004 1.20391 D48 -3.07124 -0.00000 0.00012 -0.00014 -0.00002 -3.07125 D49 0.06395 -0.00000 0.00019 -0.00013 0.00006 0.06401 D50 1.14908 -0.00000 0.00012 -0.00012 -0.00000 1.14908 D51 -1.99891 -0.00000 0.00018 -0.00011 0.00007 -1.99884 D52 -0.96962 -0.00000 0.00014 -0.00011 0.00003 -0.96959 D53 2.16557 -0.00000 0.00021 -0.00010 0.00010 2.16568 D54 1.11880 -0.00000 -0.00001 -0.00016 -0.00017 1.11863 D55 -0.98358 0.00000 -0.00002 -0.00015 -0.00017 -0.98376 D56 -3.07125 -0.00000 -0.00001 -0.00017 -0.00018 -3.07142 D57 -1.07230 -0.00000 -0.00001 -0.00015 -0.00017 -1.07246 D58 3.10850 -0.00000 -0.00002 -0.00015 -0.00017 3.10833 D59 1.02084 -0.00000 -0.00001 -0.00016 -0.00017 1.02066 D60 -3.12392 0.00000 -0.00003 -0.00014 -0.00017 -3.12409 D61 1.05688 0.00000 -0.00004 -0.00014 -0.00017 1.05670 D62 -1.03079 -0.00000 -0.00003 -0.00015 -0.00018 -1.03096 D63 1.92984 0.00000 0.00012 -0.00002 0.00010 1.92994 D64 -1.22246 0.00000 0.00011 0.00000 0.00011 -1.22234 D65 -2.17110 0.00000 0.00014 -0.00002 0.00011 -2.17099 D66 0.95979 -0.00000 0.00012 -0.00000 0.00012 0.95992 D67 -0.10488 -0.00000 0.00014 -0.00004 0.00010 -0.10477 D68 3.02602 -0.00000 0.00013 -0.00002 0.00011 3.02613 D69 -0.00458 0.00000 0.00004 0.00006 0.00010 -0.00448 D70 3.13088 0.00000 0.00005 0.00002 0.00008 3.13095 D71 -3.14002 0.00000 -0.00002 0.00005 0.00002 -3.14000 D72 -0.00457 0.00000 -0.00001 0.00001 0.00000 -0.00457 D73 -3.13278 -0.00000 -0.00005 -0.00003 -0.00008 -3.13286 D74 0.01625 -0.00000 -0.00006 -0.00004 -0.00010 0.01615 D75 0.00281 -0.00000 0.00001 -0.00002 -0.00001 0.00280 D76 -3.13135 -0.00000 0.00000 -0.00003 -0.00003 -3.13137 D77 3.13848 0.00000 0.00002 -0.00002 -0.00001 3.13847 D78 -0.00160 0.00000 0.00002 -0.00002 0.00000 -0.00160 D79 0.00289 0.00000 0.00001 0.00001 0.00001 0.00291 D80 -3.13719 0.00000 0.00000 0.00002 0.00002 -3.13717 D81 0.00045 0.00000 -0.00001 0.00001 0.00000 0.00045 D82 -3.14078 -0.00000 0.00001 0.00000 0.00001 -3.14077 D83 3.13448 0.00000 -0.00000 0.00002 0.00002 3.13449 D84 -0.00675 0.00000 0.00002 0.00001 0.00003 -0.00673 D85 0.00296 0.00000 0.00000 0.00005 0.00005 0.00301 D86 -3.12355 0.00000 0.00004 0.00004 0.00009 -3.12347 D87 3.13055 0.00000 -0.00004 0.00003 -0.00001 3.13054 D88 0.00404 0.00000 -0.00000 0.00002 0.00002 0.00406 D89 -2.92844 0.00000 0.00068 0.00019 0.00087 -2.92757 D90 0.21472 0.00000 0.00064 0.00023 0.00087 0.21560 D91 0.22766 0.00000 0.00073 0.00021 0.00094 0.22859 D92 -2.91236 0.00000 0.00069 0.00025 0.00094 -2.91142 D93 -3.14125 0.00000 -0.00001 0.00001 -0.00000 -3.14126 D94 0.00070 -0.00000 -0.00000 -0.00002 -0.00002 0.00068 D95 -0.00118 0.00000 -0.00001 -0.00000 -0.00001 -0.00119 D96 3.14077 -0.00000 -0.00000 -0.00003 -0.00003 3.14074 D97 3.13966 -0.00000 0.00001 -0.00002 -0.00000 3.13966 D98 -0.00229 0.00000 0.00001 0.00001 0.00002 -0.00228 D99 -0.00229 -0.00000 -0.00000 -0.00001 -0.00001 -0.00230 D100 3.13894 0.00000 -0.00001 0.00002 0.00001 3.13895 D101 -3.13074 0.00000 -0.00001 0.00001 0.00000 -3.13074 D102 0.02386 0.00000 0.00002 0.00001 0.00003 0.02389 D103 0.00928 -0.00000 0.00003 -0.00003 0.00000 0.00928 D104 -3.11930 -0.00000 0.00006 -0.00003 0.00003 -3.11928 D105 3.13290 -0.00000 0.00002 -0.00001 0.00001 3.13290 D106 -0.00613 -0.00000 0.00002 -0.00001 0.00000 -0.00613 D107 -0.00716 0.00000 -0.00002 0.00003 0.00001 -0.00715 D108 3.13700 0.00000 -0.00002 0.00003 0.00001 3.13700 D109 -0.00519 -0.00000 -0.00002 -0.00000 -0.00002 -0.00522 D110 -3.14013 0.00000 0.00001 0.00000 0.00001 -3.14012 D111 3.12360 -0.00000 -0.00005 0.00000 -0.00005 3.12355 D112 -0.01134 0.00000 -0.00002 0.00001 -0.00001 -0.01136 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00100 D114 -3.13859 -0.00000 -0.00001 -0.00001 -0.00002 -3.13861 D115 3.13999 0.00000 0.00001 0.00000 0.00001 3.14000 D116 0.00040 -0.00000 -0.00001 -0.00001 -0.00001 0.00039 D117 -0.00112 0.00000 0.00001 0.00003 0.00004 -0.00108 D118 -3.13990 0.00000 0.00002 0.00005 0.00007 -3.13983 D119 3.13383 0.00000 -0.00003 0.00003 0.00000 3.13383 D120 -0.00495 0.00000 -0.00001 0.00005 0.00003 -0.00492 D121 0.00321 -0.00000 0.00000 -0.00003 -0.00003 0.00318 D122 -3.14119 -0.00000 -0.00001 -0.00005 -0.00006 -3.14126 D123 -3.14039 -0.00000 0.00002 -0.00002 -0.00001 -3.14039 D124 -0.00160 -0.00000 0.00000 -0.00005 -0.00004 -0.00165 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003400 0.000006 NO RMS Displacement 0.000563 0.000004 NO Predicted change in Energy=-2.224393D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763154 -1.701285 2.596047 2 9 0 -3.550059 -0.999461 1.766351 3 9 0 -6.991703 -0.957272 -1.399717 4 8 0 -0.814844 0.236901 -1.265539 5 7 0 -2.119518 2.019084 0.701116 6 7 0 1.555779 -1.052482 0.249765 7 7 0 -1.849781 2.725769 -0.421226 8 7 0 -3.658632 3.572634 0.625204 9 7 0 8.633315 0.989811 -1.670685 10 6 0 -1.514207 -0.222174 -0.134605 11 6 0 -0.878703 -1.580685 0.288634 12 6 0 -1.367338 0.817514 1.004201 13 6 0 -2.998790 -0.432924 -0.467852 14 6 0 -0.818823 -2.561574 -0.886827 15 6 0 0.489492 -1.408243 0.897676 16 6 0 -3.943211 -0.805923 0.487077 17 6 0 -3.470754 -0.247679 -1.767292 18 6 0 2.659036 -0.984167 1.074757 19 6 0 -5.286236 -0.988387 0.207708 20 6 0 -4.809840 -0.420148 -2.100753 21 6 0 -3.203455 2.530073 1.301842 22 6 0 2.417555 -1.300386 2.383124 23 6 0 -5.695309 -0.787595 -1.101214 24 6 0 3.954129 -0.573978 0.498371 25 6 0 -2.799839 3.644879 -0.420877 26 6 0 5.152146 -0.725299 1.207861 27 6 0 3.990804 -0.018451 -0.786481 28 6 0 6.357621 -0.322803 0.656044 29 6 0 5.190872 0.385542 -1.349883 30 6 0 6.379896 0.235723 -0.627430 31 6 0 7.626128 0.652304 -1.204566 32 1 0 -1.530208 -1.997569 1.061414 33 1 0 -0.313217 1.081699 1.107745 34 1 0 -1.735283 0.429137 1.952717 35 1 0 -0.160136 -2.178527 -1.667018 36 1 0 -1.814936 -2.714347 -1.308852 37 1 0 -0.436291 -3.526807 -0.546987 38 1 0 -1.013248 1.183587 -1.366107 39 1 0 -2.757864 0.033060 -2.532677 40 1 0 -5.983263 -1.274774 0.984764 41 1 0 -5.163569 -0.273912 -3.113981 42 1 0 -3.612299 2.120909 2.214271 43 1 0 3.102437 -1.307423 3.218013 44 1 0 -2.867774 4.390908 -1.199408 45 1 0 5.152516 -1.171721 2.195941 46 1 0 3.064670 0.094745 -1.337242 47 1 0 7.280477 -0.444756 1.211409 48 1 0 5.210702 0.817292 -2.344061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448006 0.000000 3 F 8.755426 4.676609 0.000000 4 O 4.599836 4.266422 6.292666 0.000000 5 N 5.073629 3.506107 6.083615 2.957378 0.000000 6 N 2.560125 5.326578 8.705705 3.094917 4.811034 7 N 5.960719 4.642605 6.400124 2.824610 1.353445 8 N 7.158956 4.713604 5.977434 4.773800 2.188185 9 N 9.348071 12.814251 15.748197 9.486765 11.059306 10 C 3.851052 2.891800 5.669553 1.406723 2.467402 11 C 2.834500 3.107670 6.372436 2.392311 3.829896 12 C 3.662965 2.940500 6.368843 2.407090 1.449623 13 C 5.014822 2.369921 4.133602 2.419626 2.855162 14 C 3.920862 4.115726 6.398538 2.823986 5.019541 15 C 1.745059 4.152069 7.838984 3.014513 4.311861 16 C 5.234434 1.352246 3.588342 3.734411 3.369323 17 C 6.251214 3.613600 3.610500 2.745985 3.613460 18 C 2.534354 6.247511 9.962956 4.363007 5.656298 19 C 6.542745 2.333195 2.343800 4.864683 4.395047 20 C 7.399967 4.108180 2.353822 4.133920 4.586737 21 C 5.942503 3.576802 5.814707 4.189934 1.340485 22 C 1.715546 6.006945 10.147006 5.111203 5.867969 23 C 7.497754 3.587466 1.341093 4.989543 4.890002 24 C 3.981632 7.622445 11.115795 5.148981 6.607138 25 C 7.097762 5.188130 6.301559 4.033358 2.089238 26 C 4.705620 8.724417 12.422815 6.530582 7.788807 27 C 4.969019 8.021468 11.039606 4.836213 6.610638 28 C 6.079629 9.992636 13.521580 7.446475 8.794791 29 C 6.287280 9.382591 12.256457 6.008147 7.766393 30 C 6.759482 10.288823 13.446907 7.222982 8.785525 31 C 8.190510 11.681688 14.707474 8.451407 10.023838 32 H 2.775318 2.360711 6.080075 3.304438 4.075610 33 H 3.334459 3.904118 7.419363 2.568617 2.075274 34 H 3.345857 2.317118 6.386774 3.352810 2.059630 35 H 4.387932 4.966870 6.945013 2.534585 5.202612 36 H 4.787596 3.925349 5.467585 3.116396 5.151515 37 H 3.827514 4.629748 7.092466 3.850340 5.928569 38 H 5.213133 4.584038 6.350301 0.972467 2.489036 39 H 6.458276 4.491694 4.493300 2.328630 3.848271 40 H 6.949265 2.570439 2.608353 5.836230 5.085124 41 H 8.352716 5.191096 2.597645 4.752797 5.392499 42 H 5.822328 3.152969 5.827219 4.846062 2.128004 43 H 2.452389 6.816001 11.105750 6.150794 6.683505 44 H 8.043876 6.190098 6.756474 4.634077 3.130084 45 H 4.439259 8.714875 12.667154 7.040983 8.080731 46 H 4.898312 7.388114 10.111443 3.882780 5.893538 47 H 6.780235 10.858921 14.518118 8.493182 9.730920 48 H 7.108346 9.846168 12.366873 6.148761 8.028046 6 7 8 9 10 6 N 0.000000 7 N 5.130619 0.000000 8 N 6.980168 2.254804 0.000000 9 N 7.612529 10.699065 12.768479 0.000000 10 C 3.203431 2.980794 4.424528 10.334440 0.000000 11 C 2.491428 4.471291 5.864980 10.046136 1.558380 12 C 3.551151 2.430233 3.603382 10.353635 1.549000 13 C 4.652196 3.361508 4.204125 11.780358 1.536052 14 C 3.034458 5.407000 6.926707 10.127669 2.553857 15 C 1.297429 4.929681 6.487705 8.869554 2.546993 16 C 5.509628 4.204796 4.389969 12.886023 2.574357 17 C 5.475607 3.644289 4.511556 12.167547 2.548410 18 C 1.379294 6.027522 7.802530 6.864841 4.411252 19 C 6.842445 5.098993 4.860690 14.184341 3.864255 20 C 6.815123 4.634604 4.969752 13.523733 3.842672 21 C 6.049122 2.199930 1.323616 12.301115 3.534374 22 C 2.314159 6.502650 7.984777 7.766211 4.791686 23 C 7.380623 5.253017 5.112746 14.449669 4.328470 24 C 2.458222 6.739389 8.669754 5.389343 5.516079 25 C 6.440992 1.321883 1.355371 11.803746 4.085206 26 C 3.736154 7.974382 9.820465 4.831787 6.818769 27 C 2.841192 6.463481 8.567534 4.832320 5.547215 28 C 4.873928 8.821324 10.747126 3.509331 7.912074 29 C 4.223823 7.477289 9.611048 3.509768 6.841367 30 C 5.069620 8.600607 10.652517 2.595173 7.922715 31 C 6.470742 9.731687 11.799246 1.160001 9.244201 32 H 3.327954 4.960874 5.978932 10.940109 2.140734 33 H 2.963782 2.720616 4.198739 9.368487 2.164693 34 H 3.990781 3.305032 3.917032 10.997782 2.197725 35 H 2.808274 5.334699 7.111232 9.346826 2.830037 36 H 4.068514 5.512164 6.831246 11.091332 2.771321 37 H 3.274973 6.411589 7.884135 10.194130 3.500366 38 H 3.769741 1.992715 4.083005 9.653315 1.934870 39 H 5.246704 3.540271 4.828269 11.463741 2.713406 40 H 7.578047 5.921725 5.388002 15.027445 4.725824 41 H 7.554509 5.218257 5.571558 13.929612 4.711391 42 H 6.374851 3.227719 2.152855 12.896795 3.925462 43 H 3.356730 7.350861 8.732106 7.730929 5.807858 44 H 7.162292 2.101087 2.150404 12.002692 4.924071 45 H 4.091251 8.430430 10.129781 5.633736 7.125888 46 H 2.472139 5.649177 7.819828 5.649967 4.744775 47 H 5.836630 9.802007 11.668212 3.492079 8.899874 48 H 4.856176 7.562407 9.750566 3.492488 7.154480 11 12 13 14 15 11 C 0.000000 12 C 2.549933 0.000000 13 C 2.526736 2.528274 0.000000 14 C 1.532135 3.910893 3.075539 0.000000 15 C 1.507523 2.900545 3.870920 2.495258 0.000000 16 C 3.167151 3.088379 1.393897 3.838192 4.492242 17 C 3.566857 3.638705 1.394852 3.627956 4.912486 18 C 3.672794 4.411657 5.890204 4.293195 2.217683 19 C 4.447889 4.387874 2.448945 4.861142 5.831927 20 C 4.744456 4.798267 2.438531 4.689087 6.168455 21 C 4.830051 2.528393 3.457319 6.033374 5.414013 22 C 3.915452 4.551081 6.182017 4.770462 2.436311 23 C 5.075467 5.073508 2.792518 5.193561 6.529359 24 C 4.941024 5.523598 7.021152 5.352605 3.585966 25 C 5.612548 3.475184 4.082924 6.531584 6.171898 26 C 6.160178 6.702642 8.326539 6.588785 4.722601 27 C 5.225758 5.710960 7.009118 5.441512 4.126389 28 C 7.354022 7.816427 9.424314 7.674235 5.972562 29 C 6.587148 6.981291 8.277585 6.709422 5.511093 30 C 7.538287 7.938535 9.403845 7.727465 6.302811 31 C 8.918970 9.262201 10.705575 9.041414 7.719899 32 H 1.093361 2.820370 2.635052 2.149375 2.110285 33 H 2.842359 1.091644 3.462498 4.184183 2.624553 34 H 2.746322 1.088991 2.863346 4.224601 3.072247 35 H 2.167563 4.191540 3.541621 1.090546 2.755542 36 H 2.171102 4.245539 2.704382 1.092559 3.447472 37 H 2.163650 4.705971 4.018056 1.092473 2.726251 38 H 3.224511 2.424407 2.713364 3.780706 3.755066 39 H 3.754360 3.880520 2.130420 3.633294 4.938623 40 H 5.160883 5.068018 3.424308 5.641821 6.474717 41 H 5.625436 5.706313 3.422507 5.391700 7.024045 42 H 4.988228 2.864080 3.753963 6.272635 5.568934 43 H 4.950293 5.421734 7.181595 5.813680 3.495942 44 H 6.467658 4.458290 4.880748 7.254854 7.021335 45 H 6.338823 6.919956 8.607288 6.862364 4.846156 46 H 4.582655 5.064331 6.148156 4.726565 3.726308 47 H 8.289394 8.741908 10.415535 8.630305 6.866164 48 H 7.054235 7.381156 8.513457 7.063670 6.144240 16 17 18 19 20 16 C 0.000000 17 C 2.370028 0.000000 18 C 6.630747 6.796615 0.000000 19 C 1.383856 2.783029 7.992443 0.000000 20 C 2.756217 1.390717 8.135483 2.424632 0.000000 21 C 3.512827 4.148125 6.838877 4.232572 4.781415 22 C 6.655736 7.280544 1.367527 8.011128 8.550743 23 C 2.364921 2.384075 8.635310 1.385978 1.384973 24 C 7.900754 7.769723 1.475718 9.254219 9.142553 25 C 4.684157 4.173125 7.311929 5.295701 4.835963 26 C 9.124228 9.134224 2.510045 10.489487 10.501486 27 C 8.074073 7.529235 2.484033 9.380441 8.907301 28 C 10.313539 10.123001 3.780510 11.671479 11.503112 29 C 9.392842 8.694766 3.763665 10.680990 10.061172 30 C 10.435214 9.928155 4.269704 11.759870 11.305355 31 C 11.782940 11.147530 5.704853 13.092575 12.514256 32 H 2.751812 3.850898 4.310095 3.981835 4.821156 33 H 4.138261 4.472486 3.619831 5.461341 5.724476 34 H 2.923768 4.160338 4.698753 4.202820 5.157985 35 H 4.564627 3.833852 4.109934 5.586406 4.989967 36 H 3.375944 3.006053 5.356448 4.162790 3.854855 37 H 4.557519 4.631392 4.321588 5.525858 5.585110 38 H 3.997139 2.872074 4.913516 5.045076 4.186381 39 H 3.350799 1.082977 6.587195 3.865971 2.145359 40 H 2.151587 3.865416 8.647652 1.082442 3.409944 41 H 3.839262 2.163304 8.901862 3.399874 1.083116 42 H 3.414535 4.634986 7.090107 4.061537 5.148836 43 H 7.573022 8.317642 2.212384 8.918159 9.575002 44 H 5.568469 4.711960 8.037965 6.063476 5.265957 45 H 9.262088 9.535295 2.740378 10.627993 10.875430 46 H 7.297242 6.558503 2.673262 8.561407 7.928176 47 H 11.252834 11.157978 4.654821 12.618448 12.535820 48 H 9.718245 8.765529 4.630828 10.952521 10.099590 21 22 23 24 25 21 C 0.000000 22 C 6.887476 0.000000 23 C 4.794886 8.844327 0.000000 24 C 7.842940 2.537917 9.783454 0.000000 25 C 2.091281 7.716169 5.337924 8.016225 0.000000 26 C 8.967850 3.031494 11.090671 1.400542 9.218747 27 C 7.912865 3.763624 9.721699 1.400285 7.724409 28 C 9.998506 4.411643 12.189221 2.421718 10.037994 29 C 9.060650 4.946613 10.952033 2.422034 8.679734 30 C 10.041252 5.207995 12.127746 2.794170 9.794516 31 C 11.273329 6.619195 13.399428 4.229342 10.875222 32 H 4.832918 4.221114 4.846552 5.693995 5.970458 33 H 3.238663 3.841618 6.110702 4.617667 3.884568 34 H 2.644447 4.519133 5.146721 5.957414 4.136209 35 H 6.344039 4.880499 5.735239 4.918401 6.514059 36 H 6.020602 5.791713 4.337371 6.413216 6.496022 37 H 6.910945 4.656924 5.955478 5.393308 7.552175 38 H 3.705129 5.656612 5.086985 5.589289 3.184859 39 H 4.597516 7.261414 3.369146 7.389628 4.184101 40 H 4.722789 8.516443 2.161380 9.973939 6.026027 41 H 5.586042 9.420470 2.144260 9.811807 5.310081 42 H 1.080322 6.934905 4.877578 8.213255 3.150648 43 H 7.626425 1.079886 9.814595 2.942750 8.520779 44 H 3.135545 8.553366 5.900973 8.606446 1.080410 45 H 9.182861 2.744377 11.344342 2.162215 9.658536 46 H 7.223917 4.025701 8.807467 2.146579 6.916332 47 H 10.898193 5.074744 13.184718 3.404366 11.000102 48 H 9.328679 5.884939 11.093305 3.405000 8.709917 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385524 2.788427 0.000000 29 C 2.788821 1.385927 2.426272 0.000000 30 C 2.408159 2.407833 1.399912 1.399343 0.000000 31 C 3.719971 3.720253 2.453938 2.454130 1.435172 32 H 6.803967 6.149243 8.073847 7.527714 8.391038 33 H 5.757208 4.829391 6.832037 6.067912 6.965936 34 H 7.023119 6.363302 8.230545 7.673375 8.517670 35 H 6.212660 4.761468 7.163901 5.942080 7.048501 36 H 7.670096 6.422409 8.739049 7.661092 8.736276 37 H 6.492963 5.653768 7.607244 6.900440 7.786110 38 H 6.948470 5.178938 7.790251 6.255257 7.490171 39 H 8.782652 6.971110 9.663676 8.043982 9.336471 40 H 11.151189 10.207726 12.381911 11.535532 12.559000 41 H 11.193572 9.449078 12.122429 10.524323 11.819232 42 H 9.269803 8.449174 10.382634 9.654558 10.558084 43 H 2.929315 4.299607 4.257862 5.300317 5.283036 44 H 9.812728 8.164132 10.524718 9.000410 10.154414 45 H 1.084249 3.402124 2.131718 3.872907 3.385083 46 H 3.392281 1.083455 3.871828 2.146032 3.393292 47 H 2.146744 3.872370 1.083959 3.408234 2.157644 48 H 3.872876 2.147713 3.408206 1.084063 2.156863 31 32 33 34 35 31 C 0.000000 32 H 9.797702 0.000000 33 H 8.280360 3.311359 0.000000 34 H 9.882017 2.593333 1.778226 0.000000 35 H 8.297793 3.058461 4.283902 4.731118 0.000000 36 H 10.023916 2.492589 4.743950 4.530526 1.775879 37 H 9.104943 2.474304 4.898124 4.856480 1.774426 38 H 8.657204 4.034830 2.573008 3.479241 3.481689 39 H 10.486879 4.306748 4.508727 4.617500 3.519754 40 H 13.918416 4.511985 6.141459 4.678203 6.462006 41 H 12.964571 5.797089 6.571649 6.157829 5.545773 42 H 11.838390 4.756684 3.631570 2.540411 6.742921 43 H 6.622954 5.156415 4.672025 5.293406 5.938580 44 H 11.139981 6.907462 4.774891 5.187876 7.120916 45 H 4.583587 6.828468 6.011348 7.075569 6.645328 46 H 4.597322 5.589653 4.285109 5.828825 3.959280 47 H 2.675808 8.947731 7.746289 9.088298 8.164192 48 H 2.675809 8.059811 6.519091 8.176776 6.187021 36 37 38 39 40 36 H 0.000000 37 H 1.772340 0.000000 38 H 3.979933 4.815771 0.000000 39 H 3.152001 4.690982 2.393383 0.000000 40 H 4.970714 6.179548 6.022556 4.948335 0.000000 41 H 4.519686 6.286330 4.733342 2.493905 4.298062 42 H 6.246808 7.043314 4.522471 5.255729 4.320165 43 H 6.830263 5.623477 6.645160 8.319282 9.356196 44 H 7.183669 8.308308 3.708634 4.558566 6.824722 45 H 7.950387 6.656189 7.500154 9.294377 11.201926 46 H 5.630484 5.098713 4.220880 5.944306 9.440995 47 H 9.707177 8.493498 8.836343 10.724494 13.291617 48 H 7.931186 7.347735 6.310952 8.009284 11.864344 41 42 43 44 45 41 H 0.000000 42 H 6.044161 0.000000 43 H 10.463706 7.605829 0.000000 44 H 5.540470 4.166583 9.360983 0.000000 45 H 11.637137 9.362891 2.294749 10.334229 0.000000 46 H 8.425950 7.829463 4.766324 7.325975 4.294929 47 H 13.175449 11.235699 4.714517 11.497073 2.454791 48 H 10.459876 10.016144 6.316317 8.907454 4.956932 46 47 48 46 H 0.000000 47 H 4.955775 0.000000 48 H 2.478147 4.303266 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833480 0.0627126 0.0596623 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8848953878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8427810015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000003 0.000031 -0.000009 Rot= 1.000000 0.000012 0.000003 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2034 81. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3448 3027. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609305 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003883 -0.000004631 -0.000012080 2 9 0.000002531 -0.000002751 0.000000124 3 9 -0.000008902 0.000001190 -0.000001960 4 8 -0.000004622 0.000006840 -0.000004932 5 7 0.000005356 0.000012714 0.000031653 6 7 0.000000555 -0.000008465 0.000005838 7 7 -0.000003376 -0.000002175 -0.000004876 8 7 0.000014003 -0.000003991 0.000003826 9 7 -0.000011406 -0.000015105 0.000001234 10 6 -0.000003577 -0.000009289 0.000011011 11 6 0.000000395 0.000009416 -0.000005239 12 6 -0.000004664 -0.000006525 -0.000010127 13 6 -0.000001446 0.000001052 -0.000005197 14 6 -0.000001707 0.000001191 -0.000004673 15 6 0.000005345 0.000001514 0.000005824 16 6 0.000012360 0.000001371 0.000005506 17 6 0.000001937 0.000004950 0.000000514 18 6 -0.000001240 0.000001389 -0.000002565 19 6 -0.000014260 -0.000000076 -0.000011972 20 6 -0.000004201 0.000000927 0.000000949 21 6 -0.000008409 -0.000020814 -0.000011428 22 6 0.000003703 -0.000002421 0.000000414 23 6 0.000015544 0.000002525 0.000009491 24 6 0.000003605 -0.000002890 -0.000003212 25 6 -0.000002676 0.000005855 0.000005456 26 6 0.000001080 0.000002235 -0.000009454 27 6 -0.000001700 0.000004118 0.000002144 28 6 -0.000011753 -0.000002844 -0.000006863 29 6 0.000003270 -0.000003796 0.000006364 30 6 -0.000000527 -0.000010946 -0.000002397 31 6 0.000015061 0.000033020 -0.000002626 32 1 -0.000000146 -0.000006647 0.000002800 33 1 0.000001696 -0.000001543 -0.000001857 34 1 -0.000000893 -0.000000023 0.000002876 35 1 -0.000001843 0.000001749 -0.000000099 36 1 -0.000002548 0.000000939 -0.000004324 37 1 0.000000832 -0.000000277 -0.000006277 38 1 0.000004941 0.000004085 0.000001359 39 1 -0.000000301 0.000003211 0.000001889 40 1 0.000003099 -0.000001191 0.000001265 41 1 -0.000000439 0.000004520 0.000002020 42 1 -0.000001140 0.000002768 0.000007495 43 1 0.000002317 -0.000002441 -0.000003470 44 1 -0.000001782 0.000003382 0.000007208 45 1 -0.000000311 -0.000005652 0.000002470 46 1 -0.000001691 0.000001484 -0.000001593 47 1 0.000002100 -0.000001989 -0.000001183 48 1 -0.000000286 0.000004036 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033020 RMS 0.000006923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023697 RMS 0.000003422 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.35D-08 DEPred=-2.22D-08 R= 6.06D-01 Trust test= 6.06D-01 RLast= 2.16D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00118 0.00327 0.00526 0.00644 0.00715 Eigenvalues --- 0.00754 0.00944 0.01277 0.01487 0.01630 Eigenvalues --- 0.01736 0.01781 0.01836 0.02015 0.02094 Eigenvalues --- 0.02100 0.02152 0.02159 0.02177 0.02189 Eigenvalues --- 0.02194 0.02206 0.02214 0.02218 0.02220 Eigenvalues --- 0.02246 0.02255 0.02278 0.02286 0.02295 Eigenvalues --- 0.02419 0.02474 0.02501 0.02590 0.02712 Eigenvalues --- 0.03777 0.03934 0.04913 0.05087 0.05455 Eigenvalues --- 0.05611 0.05687 0.05852 0.06065 0.06589 Eigenvalues --- 0.07275 0.07779 0.08301 0.09287 0.12750 Eigenvalues --- 0.14712 0.15759 0.15934 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16014 Eigenvalues --- 0.16035 0.16078 0.16140 0.16329 0.17126 Eigenvalues --- 0.17596 0.19196 0.20658 0.21973 0.22333 Eigenvalues --- 0.22784 0.23344 0.23563 0.23778 0.24121 Eigenvalues --- 0.24299 0.24607 0.24799 0.24979 0.25000 Eigenvalues --- 0.25052 0.25204 0.25842 0.25904 0.26946 Eigenvalues --- 0.27594 0.28886 0.29025 0.29557 0.30507 Eigenvalues --- 0.31391 0.32492 0.33060 0.33968 0.34511 Eigenvalues --- 0.34536 0.34635 0.34662 0.34967 0.35105 Eigenvalues --- 0.35473 0.35490 0.35496 0.35594 0.35657 Eigenvalues --- 0.35722 0.35753 0.35973 0.35982 0.36051 Eigenvalues --- 0.36835 0.39417 0.40571 0.41961 0.42621 Eigenvalues --- 0.43058 0.43649 0.45115 0.46073 0.46378 Eigenvalues --- 0.46680 0.46810 0.47572 0.47665 0.47792 Eigenvalues --- 0.48339 0.48974 0.49062 0.49624 0.52631 Eigenvalues --- 0.53184 0.53796 0.55069 0.56757 0.61334 Eigenvalues --- 0.62532 0.65899 1.29813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.68312161D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42695 -0.44230 0.01535 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029800 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29768 -0.00001 0.00001 -0.00001 0.00001 3.29769 R2 3.24191 0.00000 -0.00001 0.00000 -0.00000 3.24191 R3 2.55537 0.00000 0.00001 0.00000 0.00001 2.55538 R4 2.53430 0.00001 0.00000 0.00001 0.00001 2.53431 R5 2.65832 0.00001 -0.00001 0.00001 0.00000 2.65833 R6 1.83770 0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55764 0.00001 -0.00001 0.00000 -0.00000 2.55764 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00001 -0.00000 -0.00000 -0.00001 2.53314 R10 2.45179 -0.00001 -0.00000 -0.00001 -0.00001 2.45178 R11 2.60649 -0.00000 0.00001 -0.00000 0.00001 2.60650 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50127 -0.00000 0.00001 -0.00000 0.00000 2.50127 R14 2.56128 -0.00001 0.00001 -0.00001 0.00000 2.56128 R15 2.19208 -0.00002 0.00000 -0.00001 -0.00000 2.19208 R16 2.94491 -0.00000 -0.00000 -0.00000 -0.00001 2.94491 R17 2.92719 -0.00001 -0.00000 -0.00001 -0.00002 2.92717 R18 2.90272 -0.00001 -0.00000 -0.00002 -0.00002 2.90270 R19 2.89531 0.00000 -0.00001 0.00000 -0.00000 2.89531 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06615 0.00001 0.00000 0.00001 0.00001 2.06616 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05789 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00001 -0.00001 -0.00003 2.63406 R25 2.63589 -0.00000 0.00001 0.00000 0.00001 2.63590 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61511 0.00001 0.00001 0.00001 0.00002 2.61513 R30 2.62807 0.00000 -0.00001 -0.00000 -0.00001 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00001 -0.00000 -0.00001 2.58424 R33 2.78870 -0.00000 -0.00001 -0.00000 -0.00001 2.78869 R34 2.61912 -0.00001 -0.00001 -0.00001 -0.00002 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00001 0.00000 0.00001 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00001 -0.00000 -0.00000 -0.00001 2.64663 R41 2.64616 -0.00000 -0.00001 -0.00000 -0.00001 2.64615 R42 2.04168 0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 0.00001 -0.00000 0.00000 2.61826 R44 2.04893 0.00001 0.00000 0.00001 0.00001 2.04894 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04743 0.00000 0.00000 0.00000 0.00001 2.04744 R47 2.64545 -0.00000 -0.00001 -0.00000 -0.00001 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64438 -0.00000 0.00000 -0.00000 0.00000 2.64438 R50 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04858 R51 2.71208 0.00001 0.00000 0.00001 0.00001 2.71210 A1 1.56199 0.00000 -0.00000 0.00000 -0.00000 1.56199 A2 1.87486 0.00001 0.00001 0.00003 0.00004 1.87490 A3 2.09758 -0.00001 -0.00001 -0.00003 -0.00004 2.09755 A4 1.91106 -0.00000 0.00001 -0.00000 0.00000 1.91106 A5 2.26770 0.00001 0.00001 0.00001 0.00002 2.26772 A6 1.95224 0.00000 -0.00000 0.00000 -0.00000 1.95224 A7 1.79219 0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79121 0.00001 -0.00000 -0.00000 -0.00001 1.79121 A9 1.87559 0.00000 -0.00000 0.00002 0.00002 1.87560 A10 1.90167 -0.00000 0.00001 0.00001 0.00002 1.90169 A11 1.92928 0.00000 0.00000 0.00001 0.00001 1.92929 A12 1.92493 0.00001 -0.00001 0.00001 -0.00001 1.92493 A13 1.91076 -0.00000 -0.00001 -0.00001 -0.00002 1.91074 A14 1.92115 -0.00000 0.00002 -0.00003 -0.00002 1.92113 A15 1.94515 -0.00001 0.00001 -0.00001 -0.00001 1.94515 A16 1.96072 0.00000 -0.00000 0.00001 0.00001 1.96073 A17 1.85599 0.00000 -0.00000 0.00001 0.00001 1.85600 A18 1.92593 0.00000 -0.00001 0.00001 0.00001 1.92593 A19 1.89805 -0.00000 -0.00000 -0.00001 -0.00002 1.89803 A20 1.87431 -0.00000 0.00001 -0.00001 -0.00001 1.87430 A21 1.93204 -0.00000 0.00001 -0.00001 -0.00000 1.93204 A22 1.89682 0.00000 -0.00001 0.00000 -0.00001 1.89681 A23 1.87801 -0.00000 0.00001 -0.00001 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94866 0.00000 -0.00000 0.00001 0.00001 1.94867 A26 1.90705 0.00000 -0.00000 0.00001 0.00001 1.90706 A27 2.14471 -0.00001 0.00002 -0.00003 -0.00001 2.14470 A28 2.10704 0.00001 -0.00001 0.00002 0.00001 2.10705 A29 2.03141 0.00000 -0.00001 0.00001 -0.00000 2.03141 A30 1.92581 -0.00000 0.00001 -0.00000 0.00000 1.92581 A31 1.92862 0.00000 0.00001 0.00000 0.00001 1.92863 A32 1.91843 0.00000 -0.00000 0.00001 0.00001 1.91844 A33 1.90017 0.00000 -0.00001 -0.00000 -0.00001 1.90016 A34 1.89799 -0.00000 -0.00001 -0.00001 -0.00001 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89215 A36 1.98579 -0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 -0.00001 -0.00001 -0.00002 2.11332 A38 2.18402 0.00000 0.00001 0.00000 0.00002 2.18403 A39 2.08222 -0.00000 -0.00000 -0.00001 -0.00001 2.08221 A40 2.04235 0.00000 -0.00001 0.00001 0.00000 2.04235 A41 2.15860 -0.00000 0.00001 -0.00000 0.00001 2.15860 A42 2.13259 -0.00000 0.00000 -0.00001 -0.00001 2.13258 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06020 A44 2.09038 0.00000 -0.00000 0.00000 0.00000 2.09038 A45 2.00375 -0.00000 0.00000 -0.00000 -0.00000 2.00375 A46 2.07387 0.00000 0.00000 -0.00000 0.00000 2.07387 A47 2.20548 0.00000 -0.00000 0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 -0.00000 -0.00001 -0.00001 2.04653 A49 2.11169 -0.00000 -0.00001 -0.00001 -0.00002 2.11167 A50 2.12496 0.00000 0.00001 0.00002 0.00003 2.12499 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12001 -0.00000 -0.00000 -0.00000 -0.00000 2.12001 A53 2.09689 0.00000 0.00000 0.00000 0.00000 2.09689 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92756 A55 2.14140 0.00001 -0.00001 0.00001 -0.00000 2.14140 A56 2.21422 -0.00000 0.00002 -0.00002 -0.00000 2.21421 A57 1.92098 -0.00000 0.00001 -0.00000 0.00000 1.92098 A58 2.11079 0.00000 0.00000 0.00001 0.00001 2.11080 A59 2.25132 -0.00000 -0.00001 -0.00000 -0.00001 2.25130 A60 2.06825 -0.00000 0.00001 0.00000 0.00001 2.06826 A61 2.08399 -0.00000 -0.00000 -0.00001 -0.00001 2.08398 A62 2.13095 0.00000 -0.00000 0.00001 0.00000 2.13095 A63 2.12093 -0.00000 -0.00000 -0.00001 -0.00001 2.12093 A64 2.08477 0.00000 0.00000 0.00001 0.00001 2.08478 A65 2.07748 -0.00000 0.00000 -0.00000 0.00000 2.07748 A66 2.00263 -0.00001 0.00000 0.00000 0.00001 2.00264 A67 2.12364 0.00001 0.00000 0.00001 0.00001 2.12366 A68 2.15690 0.00000 -0.00001 -0.00001 -0.00002 2.15688 A69 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10183 -0.00000 -0.00000 -0.00000 -0.00000 2.10183 A71 2.07403 0.00000 0.00001 0.00000 0.00001 2.07404 A72 2.10752 -0.00000 0.00000 -0.00000 0.00000 2.10753 A73 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 A74 2.09793 0.00000 -0.00001 -0.00000 -0.00001 2.09793 A75 2.08851 0.00000 -0.00000 0.00001 0.00001 2.08851 A76 2.09902 -0.00000 -0.00000 -0.00001 -0.00001 2.09901 A77 2.09564 -0.00000 0.00000 0.00000 0.00000 2.09564 A78 2.08825 0.00000 -0.00001 0.00000 -0.00000 2.08825 A79 2.09988 -0.00000 0.00001 -0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 0.00000 2.09505 A81 2.09732 -0.00000 0.00000 -0.00001 -0.00000 2.09732 A82 2.09245 0.00000 -0.00000 0.00001 0.00000 2.09245 A83 2.09341 0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14158 -0.00000 -0.00002 -0.00002 -0.00004 3.14155 A85 3.14065 0.00002 -0.00032 0.00071 0.00040 3.14104 D1 0.00685 0.00000 0.00001 0.00007 0.00008 0.00693 D2 3.13889 0.00000 0.00001 0.00002 0.00003 3.13891 D3 -0.00527 -0.00000 -0.00002 -0.00005 -0.00007 -0.00534 D4 3.12262 -0.00000 -0.00003 -0.00004 -0.00007 3.12255 D5 -2.84372 0.00000 0.00011 0.00016 0.00027 -2.84346 D6 -0.75802 0.00001 0.00010 0.00018 0.00028 -0.75775 D7 1.35524 0.00000 0.00012 0.00016 0.00027 1.35552 D8 3.03791 0.00000 0.00003 -0.00003 0.00000 3.03791 D9 0.00968 0.00000 -0.00002 0.00015 0.00013 0.00981 D10 -1.02756 0.00000 -0.00008 -0.00010 -0.00018 -1.02774 D11 1.05882 -0.00000 -0.00008 -0.00010 -0.00018 1.05864 D12 3.12194 0.00000 -0.00009 -0.00010 -0.00018 3.12176 D13 1.97452 -0.00000 -0.00002 -0.00032 -0.00034 1.97418 D14 -2.22229 -0.00001 -0.00002 -0.00032 -0.00034 -2.22263 D15 -0.15917 -0.00000 -0.00002 -0.00032 -0.00034 -0.15951 D16 -0.01581 -0.00001 0.00003 -0.00017 -0.00013 -0.01595 D17 3.13206 0.00000 -0.00001 -0.00002 -0.00003 3.13203 D18 -3.02954 -0.00000 -0.00002 0.00004 0.00001 -3.02953 D19 0.11834 0.00001 -0.00007 0.00018 0.00012 0.11845 D20 -0.00633 -0.00000 0.00001 -0.00007 -0.00007 -0.00640 D21 -3.13792 -0.00000 0.00000 -0.00001 -0.00001 -3.13794 D22 0.00215 0.00000 -0.00002 0.00003 0.00001 0.00216 D23 -3.12652 0.00000 0.00001 0.00004 0.00004 -3.12648 D24 -0.00068 -0.00000 -0.00000 -0.00009 -0.00009 -0.00077 D25 3.13561 -0.00000 0.00001 -0.00005 -0.00004 3.13557 D26 0.01424 0.00000 -0.00003 0.00010 0.00007 0.01431 D27 -3.13396 -0.00000 0.00002 -0.00005 -0.00003 -3.13400 D28 -0.00840 -0.00000 0.00002 -0.00001 0.00001 -0.00838 D29 3.13862 -0.00000 0.00001 -0.00004 -0.00004 3.13858 D30 -0.92119 -0.00000 -0.00000 -0.00006 -0.00006 -0.92125 D31 1.25048 0.00000 -0.00000 -0.00004 -0.00004 1.25043 D32 -2.98705 -0.00000 0.00000 -0.00004 -0.00004 -2.98709 D33 -2.99198 -0.00000 0.00000 -0.00008 -0.00008 -2.99206 D34 -0.82031 -0.00000 -0.00000 -0.00007 -0.00007 -0.82038 D35 1.22535 -0.00000 0.00000 -0.00007 -0.00007 1.22528 D36 1.17483 0.00000 -0.00000 -0.00004 -0.00005 1.17478 D37 -2.93669 0.00000 -0.00001 -0.00003 -0.00003 -2.93672 D38 -0.89103 0.00000 -0.00000 -0.00003 -0.00003 -0.89106 D39 1.23031 -0.00000 -0.00002 -0.00004 -0.00006 1.23025 D40 -0.85388 -0.00000 -0.00001 -0.00004 -0.00005 -0.85393 D41 -2.96104 -0.00000 -0.00001 -0.00006 -0.00006 -2.96111 D42 -2.99811 0.00000 -0.00002 -0.00001 -0.00004 -2.99814 D43 1.20089 0.00000 -0.00001 -0.00001 -0.00002 1.20087 D44 -0.90628 -0.00000 -0.00001 -0.00003 -0.00004 -0.90631 D45 -0.88792 0.00000 -0.00003 -0.00004 -0.00007 -0.88800 D46 -2.97211 0.00000 -0.00002 -0.00004 -0.00006 -2.97217 D47 1.20391 -0.00000 -0.00002 -0.00006 -0.00008 1.20383 D48 -3.07125 0.00000 -0.00001 -0.00012 -0.00013 -3.07139 D49 0.06401 0.00000 0.00002 -0.00014 -0.00012 0.06389 D50 1.14908 -0.00000 -0.00001 -0.00014 -0.00015 1.14893 D51 -1.99884 -0.00000 0.00003 -0.00016 -0.00014 -1.99898 D52 -0.96959 -0.00000 0.00001 -0.00012 -0.00012 -0.96970 D53 2.16568 -0.00000 0.00004 -0.00015 -0.00011 2.16557 D54 1.11863 0.00000 -0.00007 -0.00004 -0.00011 1.11852 D55 -0.98376 0.00000 -0.00007 -0.00004 -0.00011 -0.98387 D56 -3.07142 -0.00000 -0.00007 -0.00005 -0.00012 -3.07154 D57 -1.07246 -0.00000 -0.00007 -0.00006 -0.00013 -1.07259 D58 3.10833 -0.00000 -0.00007 -0.00006 -0.00013 3.10820 D59 1.02066 -0.00000 -0.00007 -0.00006 -0.00014 1.02053 D60 -3.12409 0.00000 -0.00007 -0.00004 -0.00011 -3.12420 D61 1.05670 0.00000 -0.00007 -0.00004 -0.00011 1.05659 D62 -1.03096 0.00000 -0.00007 -0.00005 -0.00012 -1.03108 D63 1.92994 0.00000 0.00004 0.00001 0.00006 1.92999 D64 -1.22234 0.00000 0.00004 -0.00005 -0.00000 -1.22235 D65 -2.17099 -0.00000 0.00005 0.00001 0.00006 -2.17093 D66 0.95992 -0.00000 0.00005 -0.00005 0.00000 0.95992 D67 -0.10477 -0.00000 0.00004 0.00000 0.00004 -0.10473 D68 3.02613 -0.00000 0.00004 -0.00006 -0.00002 3.02611 D69 -0.00448 -0.00000 0.00004 -0.00002 0.00002 -0.00446 D70 3.13095 -0.00000 0.00003 -0.00001 0.00002 3.13098 D71 -3.14000 -0.00000 0.00001 0.00000 0.00001 -3.13999 D72 -0.00457 0.00000 0.00000 0.00001 0.00001 -0.00455 D73 -3.13286 0.00000 -0.00003 0.00001 -0.00002 -3.13289 D74 0.01615 0.00000 -0.00004 0.00001 -0.00003 0.01612 D75 0.00280 -0.00000 -0.00000 -0.00001 -0.00001 0.00278 D76 -3.13137 -0.00000 -0.00001 -0.00001 -0.00002 -3.13140 D77 3.13847 0.00000 -0.00000 -0.00000 -0.00000 3.13847 D78 -0.00160 0.00000 -0.00000 0.00000 0.00000 -0.00160 D79 0.00291 -0.00000 0.00001 -0.00001 -0.00001 0.00290 D80 -3.13717 -0.00000 0.00001 -0.00001 -0.00000 -3.13717 D81 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14077 -0.00000 0.00000 -0.00000 0.00000 -3.14077 D83 3.13449 0.00000 0.00001 0.00001 0.00001 3.13451 D84 -0.00673 -0.00000 0.00001 0.00000 0.00001 -0.00671 D85 0.00301 -0.00000 0.00002 0.00002 0.00005 0.00306 D86 -3.12347 0.00000 0.00003 0.00001 0.00005 -3.12342 D87 3.13054 0.00000 -0.00000 0.00002 0.00002 3.13056 D88 0.00406 0.00000 0.00001 0.00001 0.00002 0.00408 D89 -2.92757 0.00000 0.00035 0.00009 0.00044 -2.92714 D90 0.21560 0.00000 0.00035 0.00010 0.00045 0.21605 D91 0.22859 0.00000 0.00038 0.00009 0.00047 0.22906 D92 -2.91142 0.00000 0.00038 0.00011 0.00049 -2.91094 D93 -3.14126 0.00000 -0.00000 -0.00000 -0.00001 -3.14126 D94 0.00068 0.00000 -0.00001 0.00000 -0.00001 0.00067 D95 -0.00119 0.00000 -0.00000 -0.00001 -0.00001 -0.00121 D96 3.14074 0.00000 -0.00001 0.00000 -0.00001 3.14073 D97 3.13966 -0.00000 -0.00000 0.00001 0.00001 3.13966 D98 -0.00228 -0.00000 0.00001 0.00000 0.00001 -0.00227 D99 -0.00230 0.00000 -0.00000 0.00001 0.00001 -0.00229 D100 3.13895 0.00000 0.00000 0.00000 0.00001 3.13896 D101 -3.13074 0.00000 0.00000 0.00001 0.00001 -3.13073 D102 0.02389 0.00000 0.00001 0.00001 0.00002 0.02391 D103 0.00928 -0.00000 -0.00000 -0.00000 -0.00000 0.00928 D104 -3.11928 -0.00000 0.00001 -0.00000 0.00001 -3.11927 D105 3.13290 -0.00000 0.00000 -0.00001 -0.00001 3.13289 D106 -0.00613 -0.00000 0.00000 -0.00001 -0.00001 -0.00614 D107 -0.00715 0.00000 0.00000 0.00000 0.00001 -0.00715 D108 3.13700 0.00000 0.00000 0.00000 0.00001 3.13701 D109 -0.00522 0.00000 -0.00001 0.00001 0.00000 -0.00521 D110 -3.14012 -0.00000 0.00001 -0.00001 -0.00000 -3.14012 D111 3.12355 0.00000 -0.00002 0.00001 -0.00001 3.12354 D112 -0.01136 -0.00000 -0.00001 -0.00001 -0.00001 -0.01137 D113 0.00100 -0.00000 0.00000 -0.00001 -0.00001 0.00099 D114 -3.13861 0.00000 -0.00001 0.00001 0.00001 -3.13860 D115 3.14000 -0.00000 0.00000 -0.00001 -0.00001 3.13999 D116 0.00039 0.00000 -0.00001 0.00001 0.00001 0.00040 D117 -0.00108 -0.00000 0.00002 -0.00002 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00003 -0.00003 -0.00000 -3.13984 D119 3.13383 0.00000 0.00000 0.00000 0.00000 3.13384 D120 -0.00492 -0.00000 0.00002 -0.00001 0.00000 -0.00491 D121 0.00318 0.00000 -0.00001 0.00002 0.00001 0.00319 D122 -3.14126 0.00000 -0.00003 0.00003 0.00001 -3.14125 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00001 -3.14040 D124 -0.00165 0.00000 -0.00002 0.00001 -0.00001 -0.00165 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001606 0.000006 NO RMS Displacement 0.000298 0.000004 NO Predicted change in Energy=-1.341331D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763186 -1.701216 2.596100 2 9 0 -3.549945 -0.999663 1.766351 3 9 0 -6.991691 -0.957492 -1.399626 4 8 0 -0.814850 0.236895 -1.265530 5 7 0 -2.119537 2.019143 0.701020 6 7 0 1.555787 -1.052487 0.249787 7 7 0 -1.849545 2.725865 -0.421235 8 7 0 -3.658700 3.572628 0.624762 9 7 0 8.633383 0.989526 -1.670776 10 6 0 -1.514216 -0.222148 -0.134582 11 6 0 -0.878715 -1.580635 0.288728 12 6 0 -1.367395 0.817569 1.004192 13 6 0 -2.998786 -0.432941 -0.467816 14 6 0 -0.818893 -2.561598 -0.886672 15 6 0 0.489499 -1.408183 0.897726 16 6 0 -3.943152 -0.806065 0.487099 17 6 0 -3.470799 -0.247619 -1.767236 18 6 0 2.659051 -0.984134 1.074775 19 6 0 -5.286183 -0.988603 0.207758 20 6 0 -4.809880 -0.420154 -2.100667 21 6 0 -3.203702 2.530008 1.301432 22 6 0 2.417572 -1.300273 2.383156 23 6 0 -5.695298 -0.787744 -1.101129 24 6 0 3.954135 -0.573959 0.498373 25 6 0 -2.799602 3.644973 -0.421065 26 6 0 5.152205 -0.725726 1.207668 27 6 0 3.990748 -0.017974 -0.786278 28 6 0 6.357681 -0.323223 0.655851 29 6 0 5.190814 0.386029 -1.349680 30 6 0 6.379898 0.235762 -0.627418 31 6 0 7.626135 0.652357 -1.204551 32 1 0 -1.530201 -1.997476 1.061553 33 1 0 -0.313277 1.081751 1.107784 34 1 0 -1.735403 0.429238 1.952703 35 1 0 -0.160321 -2.178559 -1.666963 36 1 0 -1.815039 -2.714481 -1.308587 37 1 0 -0.436247 -3.526784 -0.546820 38 1 0 -1.013047 1.183631 -1.366021 39 1 0 -2.757955 0.033242 -2.532615 40 1 0 -5.983150 -1.275092 0.984828 41 1 0 -5.163646 -0.273860 -3.113873 42 1 0 -3.612785 2.120772 2.213723 43 1 0 3.102459 -1.307224 3.218042 44 1 0 -2.867352 4.391058 -1.199558 45 1 0 5.152615 -1.172515 2.195587 46 1 0 3.064568 0.095576 -1.336895 47 1 0 7.280578 -0.445523 1.211071 48 1 0 5.210596 0.818142 -2.343700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447894 0.000000 3 F 8.755402 4.676623 0.000000 4 O 4.599854 4.266395 6.292687 0.000000 5 N 5.073706 3.506307 6.083663 2.957353 0.000000 6 N 2.560127 5.326467 8.705685 3.094933 4.811084 7 N 5.960681 4.642893 6.400471 2.824606 1.353443 8 N 7.159098 4.713905 5.977371 4.773657 2.188185 9 N 9.348065 12.814219 15.748249 9.486822 11.059422 10 C 3.851081 2.891759 5.669550 1.406726 2.467394 11 C 2.834492 3.107470 6.372387 2.392324 3.829886 12 C 3.663035 2.940535 6.368821 2.407100 1.449625 13 C 5.014832 2.369906 4.133607 2.419630 2.855166 14 C 3.920833 4.115437 6.398415 2.824025 5.019525 15 C 1.745063 4.151928 7.838951 3.014512 4.311882 16 C 5.234386 1.352250 3.588349 3.734401 3.369442 17 C 6.251262 3.613596 3.610503 2.746003 3.613365 18 C 2.534352 6.247412 9.962941 4.363018 5.656348 19 C 6.542695 2.333208 2.343802 4.864694 4.395167 20 C 7.399987 4.108175 2.353825 4.133937 4.586673 21 C 5.942695 3.576956 5.814398 4.189783 1.340482 22 C 1.715544 6.006835 10.146978 5.111198 5.868003 23 C 7.497730 3.587464 1.341099 4.989558 4.890033 24 C 3.981622 7.622349 11.115781 5.148986 6.607173 25 C 7.097780 5.188492 6.301895 4.033282 2.089231 26 C 4.705615 8.724367 12.422798 6.530627 7.789046 27 C 4.968997 8.021326 11.039603 4.836156 6.610407 28 C 6.079622 9.992589 13.521575 7.446518 8.794995 29 C 6.287261 9.382465 12.256466 6.008104 7.766187 30 C 6.759468 10.288741 13.446916 7.222990 8.785533 31 C 8.190501 11.681617 14.707498 8.451423 10.023842 32 H 2.775289 2.360453 6.080036 3.304461 4.075602 33 H 3.334480 3.904102 7.419355 2.568652 2.075268 34 H 3.346003 2.317120 6.386681 3.352826 2.059629 35 H 4.387986 4.966587 6.944788 2.534556 5.202554 36 H 4.787539 3.925015 5.467452 3.116545 5.151547 37 H 3.827438 4.629494 7.092417 3.850346 5.928564 38 H 5.213036 4.584144 6.350568 0.972466 2.488987 39 H 6.458366 4.491688 4.493299 2.328656 3.848088 40 H 6.949161 2.570434 2.608379 5.836227 5.085277 41 H 8.352752 5.191090 2.597642 4.752817 5.392390 42 H 5.822622 3.152968 5.826577 4.845888 2.128001 43 H 2.452395 6.815899 11.105721 6.150775 6.683515 44 H 8.043857 6.190511 6.757010 4.634025 3.130081 45 H 4.439259 8.714853 12.667121 7.041051 8.081127 46 H 4.898292 7.387927 10.111440 3.882646 5.893059 47 H 6.780227 10.858897 14.518110 8.493245 9.731233 48 H 7.108321 9.846015 12.366889 6.148682 8.027675 6 7 8 9 10 6 N 0.000000 7 N 5.130545 0.000000 8 N 6.980198 2.254809 0.000000 9 N 7.612539 10.698972 12.768603 0.000000 10 C 3.203454 2.980838 4.424449 10.334497 0.000000 11 C 2.491437 4.471297 5.864926 10.046164 1.558377 12 C 3.551229 2.430207 3.603387 10.353772 1.548992 13 C 4.652196 3.361693 4.204021 11.780403 1.536043 14 C 3.034479 5.407045 6.926592 10.127726 2.553848 15 C 1.297426 4.929618 6.487723 8.869558 2.547000 16 C 5.509571 4.205091 4.390082 12.886032 2.574330 17 C 5.475651 3.644419 4.511236 12.167624 2.548416 18 C 1.379301 6.027402 7.802601 6.864840 4.411273 19 C 6.842397 5.099352 4.860805 14.184365 3.864244 20 C 6.815144 4.634815 4.969456 13.523806 3.842668 21 C 6.049211 2.199928 1.323617 12.301370 3.534242 22 C 2.314160 6.502514 7.984873 7.766200 4.791692 23 C 7.380603 5.253334 5.112659 14.449717 4.328460 24 C 2.458222 6.739230 8.669799 5.389347 5.516091 25 C 6.440930 1.321881 1.355374 11.803658 4.085208 26 C 3.736112 7.974416 9.820778 4.831783 6.818827 27 C 2.841246 6.463043 8.567234 4.832335 5.547163 28 C 4.873900 8.821315 10.747395 3.509320 7.912127 29 C 4.223866 7.476864 9.610761 3.509786 6.841328 30 C 5.069628 8.600399 10.652516 2.595178 7.922727 31 C 6.470758 9.731470 11.799231 1.159999 9.244220 32 H 3.327956 4.960906 5.978910 10.940121 2.140744 33 H 2.963870 2.720502 4.198766 9.368651 2.164690 34 H 3.990910 3.305013 3.917066 10.997966 2.197723 35 H 2.808379 5.334668 7.111034 9.346979 2.829975 36 H 4.068565 5.512345 6.831154 11.091455 2.771372 37 H 3.274894 6.411614 7.884064 10.194044 3.500367 38 H 3.769610 1.992695 4.082891 9.653195 1.934897 39 H 5.246802 3.540247 4.827798 11.463849 2.713425 40 H 7.577956 5.922108 5.388238 15.027434 4.725796 41 H 7.554551 5.218421 5.571151 13.929705 4.711389 42 H 6.375010 3.227717 2.152856 12.897197 3.925278 43 H 3.356729 7.350680 8.732201 7.730894 5.807854 44 H 7.162188 2.101092 2.150396 12.002474 4.924107 45 H 4.091176 8.430621 10.130309 5.633732 7.125975 46 H 2.472251 5.648482 7.819227 5.649985 4.744656 47 H 5.836584 9.802106 11.668638 3.492061 8.899949 48 H 4.856239 7.561803 9.750044 3.492517 7.154404 11 12 13 14 15 11 C 0.000000 12 C 2.549918 0.000000 13 C 2.526710 2.528245 0.000000 14 C 1.532133 3.910882 3.075477 0.000000 15 C 1.507524 2.900580 3.870909 2.495262 0.000000 16 C 3.167031 3.088381 1.393883 3.837986 4.492166 17 C 3.566906 3.638647 1.394859 3.628016 4.912524 18 C 3.672802 4.411733 5.890206 4.293223 2.217684 19 C 4.447789 4.387877 2.448947 4.860943 5.831861 20 C 4.744468 4.798210 2.438529 4.689087 6.168466 21 C 4.829961 2.528403 3.457065 6.033206 5.414061 22 C 3.915449 4.551129 6.182010 4.770474 2.436311 23 C 5.075417 5.073476 2.792516 5.193446 6.529325 24 C 4.941031 5.523666 7.021148 5.352650 3.585961 25 C 5.612539 3.475168 4.083043 6.531579 6.171854 26 C 6.160140 6.702861 8.326562 6.588680 4.722567 27 C 5.225822 5.710832 7.009080 5.441760 4.126414 28 C 7.353998 7.816620 9.424338 7.674172 5.972537 29 C 6.587210 6.981192 8.277557 6.709655 5.511115 30 C 7.538308 7.938590 9.403848 7.727551 6.302811 31 C 8.919003 9.262258 10.705587 9.041519 7.719907 32 H 1.093366 2.820333 2.635049 2.149366 2.110283 33 H 2.842336 1.091645 3.462480 4.184196 2.624565 34 H 2.746328 1.088992 2.863285 4.224588 3.072341 35 H 2.167562 4.191525 3.541471 1.090546 2.755608 36 H 2.171111 4.245552 2.704363 1.092562 3.447481 37 H 2.163657 4.705962 4.018049 1.092474 2.726204 38 H 3.224501 2.424350 2.713528 3.780769 3.754956 39 H 3.754480 3.880443 2.130428 3.633495 4.938715 40 H 5.160734 5.068018 3.424299 5.641557 6.474604 41 H 5.625477 5.706243 3.422505 5.391757 7.024077 42 H 4.988102 2.864101 3.753544 6.272390 5.569031 43 H 4.950292 5.421759 7.181582 5.813703 3.495944 44 H 6.467673 4.458275 4.880952 7.254896 7.021271 45 H 6.338739 6.920288 8.607324 6.862127 4.846095 46 H 4.582773 5.064016 6.148080 4.727002 3.726365 47 H 8.289347 8.742176 10.415573 8.630165 6.866124 48 H 7.054326 7.380945 8.513407 7.064015 6.144275 16 17 18 19 20 16 C 0.000000 17 C 2.370022 0.000000 18 C 6.630698 6.796657 0.000000 19 C 1.383865 2.783034 7.992402 0.000000 20 C 2.756207 1.390713 8.135505 2.424629 0.000000 21 C 3.512736 4.147684 6.839038 4.232432 4.780957 22 C 6.655681 7.280573 1.367523 8.011076 8.550751 23 C 2.364914 2.384079 8.635293 1.385967 1.384978 24 C 7.900705 7.769757 1.475711 9.254181 9.142572 25 C 4.684465 4.173123 7.311844 5.296087 4.836067 26 C 9.124209 9.134268 2.510030 10.489465 10.501504 27 C 8.073991 7.529256 2.484029 9.380387 8.907323 28 C 10.313523 10.123047 3.780497 11.671464 11.503138 29 C 9.392773 8.694792 3.763661 10.680950 10.061202 30 C 10.435177 9.928196 4.269697 11.759849 11.305389 31 C 11.782914 11.147579 5.704853 13.092567 12.514302 32 H 2.751689 3.850970 4.310090 3.981732 4.821190 33 H 4.138248 4.472461 3.619904 5.461338 5.724449 34 H 2.923718 4.160250 4.698894 4.202754 5.157876 35 H 4.564376 3.833777 4.110065 5.586146 4.989837 36 H 3.375708 3.006212 5.356491 4.162547 3.854919 37 H 4.557376 4.631505 4.321517 5.525724 5.585181 38 H 3.997306 2.872280 4.913349 5.045302 4.186618 39 H 3.350791 1.082975 6.587281 3.865974 2.145354 40 H 2.151584 3.865419 8.647566 1.082440 3.409951 41 H 3.839251 2.163296 8.901902 3.399869 1.083115 42 H 3.414199 4.634379 7.090386 4.061080 5.148136 43 H 7.572969 8.317661 2.212373 8.918108 9.575003 44 H 5.568864 4.712084 8.037812 6.063996 5.266230 45 H 9.262084 9.535338 2.740359 10.627972 10.875438 46 H 7.297126 6.558505 2.673269 8.561333 7.928193 47 H 11.252833 11.158028 4.654803 12.618441 12.535846 48 H 9.718156 8.765545 4.630826 10.952471 10.099622 21 22 23 24 25 21 C 0.000000 22 C 6.887663 0.000000 23 C 4.794563 8.844297 0.000000 24 C 7.843095 2.537906 9.783439 0.000000 25 C 2.091277 7.716088 5.338214 8.016091 0.000000 26 C 8.968265 3.031517 11.090659 1.400537 9.218841 27 C 7.912702 3.763574 9.721685 1.400282 7.723950 28 C 9.998887 4.411652 12.189219 2.421714 10.038035 29 C 9.060515 4.946570 10.952030 2.422034 8.679274 30 C 10.041386 5.207974 12.127751 2.794169 9.794311 31 C 11.273459 6.619179 13.399447 4.229348 10.874998 32 H 4.832832 4.221094 4.846513 5.693989 5.970492 33 H 3.238751 3.841633 6.110684 4.617744 3.884495 34 H 2.644483 4.519258 5.146621 5.957543 4.136212 35 H 6.343827 4.880613 5.735024 4.918554 6.513953 36 H 6.020403 5.791714 4.337254 6.413291 6.496131 37 H 6.910830 4.656866 5.955436 5.393242 7.552176 38 H 3.704997 5.656435 5.087235 5.589095 3.184796 39 H 4.597005 7.261484 3.369148 7.389704 4.183896 40 H 4.722749 8.516343 2.161385 9.973859 6.026488 41 H 5.585515 9.420495 2.144264 9.811845 5.310101 42 H 1.080323 6.935233 4.876943 8.213542 3.150645 43 H 7.626625 1.079886 9.814563 2.942725 8.520662 44 H 3.135537 8.553217 5.901437 8.606222 1.080409 45 H 9.183476 2.744443 11.344321 2.162212 9.658821 46 H 7.223464 4.025640 8.807445 2.146582 6.915595 47 H 10.898719 5.074763 13.184717 3.404359 11.000276 48 H 9.328337 5.884882 11.093303 3.404999 8.709234 26 27 28 29 30 26 C 0.000000 27 C 2.413652 0.000000 28 C 1.385526 2.788420 0.000000 29 C 2.788820 1.385929 2.426266 0.000000 30 C 2.408159 2.407833 1.399906 1.399344 0.000000 31 C 3.719979 3.720260 2.453941 2.454135 1.435179 32 H 6.803914 6.149291 8.073809 7.527761 8.391046 33 H 5.757468 4.829233 6.832266 6.067798 6.966004 34 H 7.023401 6.363239 8.230797 7.673336 8.517780 35 H 6.212661 4.761839 7.163943 5.942426 7.048693 36 H 7.670018 6.422703 8.739020 7.661385 8.736413 37 H 6.492685 5.653969 7.607015 6.900616 7.786083 38 H 6.948371 5.178602 7.790135 6.254944 7.489969 39 H 8.782732 6.971176 9.663757 8.044049 9.336549 40 H 11.151126 10.207634 12.381857 11.535455 12.558941 41 H 11.193600 9.449132 12.122468 10.524385 11.819289 42 H 9.270369 8.449138 10.383172 9.654560 10.558365 43 H 2.929369 4.299512 4.257881 5.300228 5.282990 44 H 9.812722 8.163571 10.524648 8.999824 10.154087 45 H 1.084253 3.402120 2.131729 3.872910 3.385089 46 H 3.392281 1.083458 3.871824 2.146031 3.393292 47 H 2.146741 3.872362 1.083959 3.408231 2.157641 48 H 3.872874 2.147716 3.408199 1.084062 2.156863 31 32 33 34 35 31 C 0.000000 32 H 9.797721 0.000000 33 H 8.280430 3.311296 0.000000 34 H 9.882126 2.593298 1.778231 0.000000 35 H 8.298000 3.058457 4.283950 4.731117 0.000000 36 H 10.024080 2.492547 4.743997 4.530488 1.775876 37 H 9.104934 2.474345 4.898104 4.856493 1.774420 38 H 8.657008 4.034849 2.572891 3.479200 3.481670 39 H 10.486962 4.306883 4.508695 4.617413 3.519817 40 H 13.918372 4.511816 6.141441 4.678128 6.461701 41 H 12.964640 5.797151 6.571617 6.157710 5.545691 42 H 11.838672 4.756535 3.631724 2.540469 6.742660 43 H 6.622910 5.156398 4.672006 5.293514 5.938707 44 H 11.139622 6.907530 4.774793 5.187878 7.120839 45 H 4.583601 6.828369 6.011739 7.075973 6.645202 46 H 4.597327 5.589751 4.284720 5.828593 3.959866 47 H 2.675813 8.947667 7.746604 9.088627 8.164158 48 H 2.675813 8.059888 6.518849 8.176626 6.187482 36 37 38 39 40 36 H 0.000000 37 H 1.772340 0.000000 38 H 3.980171 4.815786 0.000000 39 H 3.152351 4.691214 2.393542 0.000000 40 H 4.970387 6.179336 6.022768 4.948336 0.000000 41 H 4.519830 6.286460 4.733576 2.493897 4.298070 42 H 6.246458 7.043144 4.522326 5.255116 4.319804 43 H 6.830266 5.623440 6.644952 8.319337 9.356099 44 H 7.183867 8.308343 3.708605 4.558462 6.825320 45 H 7.950163 6.655731 7.500124 9.294453 11.201863 46 H 5.630966 5.099158 4.220385 5.944359 9.440886 47 H 9.707064 8.493159 8.836276 10.724577 13.291572 48 H 7.931609 7.348060 6.310560 8.009342 11.864260 41 42 43 44 45 41 H 0.000000 42 H 6.043403 0.000000 43 H 10.463723 7.606203 0.000000 44 H 5.540671 4.166576 9.360783 0.000000 45 H 11.637147 9.363669 2.294929 10.334420 0.000000 46 H 8.426009 7.829134 4.766208 7.325142 4.294930 47 H 13.175482 11.236394 4.714567 11.497136 2.454795 48 H 10.459948 10.015937 6.316201 8.906629 4.956935 46 47 48 46 H 0.000000 47 H 4.955771 0.000000 48 H 2.478143 4.303263 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833490 0.0627132 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8870854628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8449708188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000021 -0.000027 -0.000016 Rot= 1.000000 0.000012 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 470. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 470. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609307 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006959 0.000002152 -0.000011177 2 9 -0.000000804 -0.000002649 -0.000000770 3 9 -0.000004486 0.000001782 -0.000000064 4 8 -0.000002917 0.000003580 -0.000002527 5 7 0.000003835 -0.000001273 0.000021275 6 7 0.000004054 -0.000001255 0.000005813 7 7 0.000003647 0.000010593 0.000001474 8 7 0.000014800 -0.000009424 0.000001186 9 7 -0.000010179 -0.000000197 0.000004005 10 6 -0.000002516 -0.000009741 0.000011251 11 6 0.000001519 0.000003220 -0.000004420 12 6 -0.000006875 -0.000003356 -0.000006748 13 6 -0.000001256 0.000003382 -0.000017451 14 6 -0.000000769 -0.000000999 -0.000008049 15 6 0.000003687 -0.000005645 0.000007156 16 6 0.000003345 -0.000001800 0.000011328 17 6 0.000003288 0.000005406 0.000005519 18 6 -0.000008277 0.000001531 -0.000007029 19 6 -0.000004553 0.000000417 -0.000004127 20 6 -0.000005543 0.000000701 0.000002685 21 6 -0.000002727 -0.000010768 0.000000484 22 6 0.000007201 -0.000007150 0.000002522 23 6 0.000009655 0.000003276 0.000000240 24 6 0.000004402 -0.000001112 -0.000001457 25 6 -0.000011257 0.000004961 -0.000000216 26 6 0.000004203 0.000000703 -0.000007055 27 6 -0.000002201 0.000004236 -0.000004782 28 6 -0.000010847 -0.000002914 -0.000000609 29 6 0.000001612 -0.000002773 0.000008415 30 6 -0.000000187 0.000002846 -0.000003727 31 6 0.000012570 0.000003839 -0.000007348 32 1 0.000001328 -0.000003525 0.000000356 33 1 0.000000749 -0.000000569 -0.000000572 34 1 0.000000250 -0.000001615 0.000002037 35 1 -0.000001034 0.000002308 -0.000000384 36 1 -0.000001377 0.000002005 -0.000002952 37 1 -0.000000038 0.000000453 -0.000005538 38 1 0.000001264 0.000003277 0.000001830 39 1 0.000001803 0.000002814 0.000001291 40 1 0.000001240 -0.000001626 0.000000561 41 1 -0.000001259 0.000004489 0.000001505 42 1 -0.000001065 0.000002927 0.000007330 43 1 0.000002351 -0.000003492 -0.000003800 44 1 -0.000000519 0.000003022 0.000006189 45 1 -0.000000229 -0.000005289 0.000000023 46 1 -0.000000765 0.000000612 -0.000000261 47 1 0.000002382 -0.000001714 -0.000001647 48 1 -0.000000550 0.000004354 -0.000001766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021275 RMS 0.000005262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014159 RMS 0.000002562 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.54D-08 DEPred=-1.34D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.44D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00145 0.00316 0.00455 0.00536 0.00713 Eigenvalues --- 0.00756 0.00943 0.01286 0.01488 0.01613 Eigenvalues --- 0.01770 0.01792 0.01821 0.02063 0.02099 Eigenvalues --- 0.02102 0.02152 0.02159 0.02185 0.02190 Eigenvalues --- 0.02194 0.02206 0.02211 0.02218 0.02219 Eigenvalues --- 0.02246 0.02254 0.02278 0.02286 0.02296 Eigenvalues --- 0.02434 0.02501 0.02548 0.02633 0.02714 Eigenvalues --- 0.03817 0.04709 0.04908 0.05135 0.05507 Eigenvalues --- 0.05615 0.05684 0.05958 0.06449 0.06703 Eigenvalues --- 0.07260 0.07706 0.08398 0.09294 0.12761 Eigenvalues --- 0.14761 0.15852 0.15937 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16015 Eigenvalues --- 0.16050 0.16076 0.16159 0.16400 0.17111 Eigenvalues --- 0.17740 0.19125 0.20644 0.22021 0.22332 Eigenvalues --- 0.22788 0.23302 0.23639 0.23807 0.24152 Eigenvalues --- 0.24235 0.24544 0.24951 0.24980 0.25028 Eigenvalues --- 0.25181 0.25329 0.25864 0.26039 0.26942 Eigenvalues --- 0.27560 0.28964 0.29031 0.29580 0.30676 Eigenvalues --- 0.31471 0.32644 0.33202 0.33977 0.34505 Eigenvalues --- 0.34533 0.34585 0.34649 0.34912 0.35180 Eigenvalues --- 0.35483 0.35491 0.35525 0.35561 0.35643 Eigenvalues --- 0.35715 0.35811 0.35967 0.35996 0.36065 Eigenvalues --- 0.36478 0.39424 0.40350 0.41961 0.42615 Eigenvalues --- 0.43177 0.43576 0.45077 0.46010 0.46615 Eigenvalues --- 0.46785 0.47556 0.47602 0.47703 0.48066 Eigenvalues --- 0.48247 0.48748 0.49563 0.50119 0.52618 Eigenvalues --- 0.53265 0.54937 0.54976 0.56493 0.61024 Eigenvalues --- 0.62639 0.65387 1.29234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.25785141D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.79928 -0.71873 -0.08055 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032763 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00001 0.00001 -0.00001 -0.00000 3.29769 R2 3.24191 0.00001 -0.00000 0.00001 0.00001 3.24191 R3 2.55538 -0.00000 0.00001 -0.00000 0.00001 2.55539 R4 2.53431 0.00000 0.00001 0.00000 0.00001 2.53432 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55764 0.00001 -0.00000 0.00002 0.00001 2.55765 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53314 -0.00000 -0.00001 0.00000 -0.00001 2.53314 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00001 2.45177 R11 2.60650 -0.00001 0.00001 -0.00001 -0.00000 2.60650 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50127 -0.00000 0.00000 -0.00000 0.00000 2.50127 R14 2.56128 -0.00001 0.00001 -0.00001 -0.00000 2.56128 R15 2.19208 -0.00001 -0.00000 -0.00000 -0.00001 2.19207 R16 2.94491 0.00000 -0.00001 0.00000 -0.00000 2.94490 R17 2.92717 -0.00000 -0.00001 -0.00000 -0.00002 2.92715 R18 2.90270 -0.00000 -0.00001 -0.00001 -0.00002 2.90268 R19 2.89531 0.00000 -0.00000 0.00001 0.00000 2.89531 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06616 0.00000 0.00001 -0.00000 0.00001 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63406 0.00001 -0.00002 0.00001 -0.00001 2.63405 R25 2.63590 -0.00001 0.00001 -0.00001 0.00000 2.63590 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00002 -0.00000 0.00002 2.61514 R30 2.62807 0.00000 -0.00001 0.00000 -0.00001 2.62806 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58424 0.00000 -0.00001 0.00001 -0.00000 2.58424 R33 2.78869 0.00000 -0.00001 0.00000 -0.00001 2.78868 R34 2.61910 -0.00000 -0.00002 0.00000 -0.00002 2.61908 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00001 -0.00000 0.00001 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64663 -0.00000 -0.00001 0.00000 -0.00001 2.64663 R41 2.64615 0.00000 -0.00001 0.00000 -0.00001 2.64614 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00001 0.00001 -0.00001 -0.00000 2.61826 R44 2.04894 0.00000 0.00001 0.00000 0.00001 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00001 -0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00001 0.00000 -0.00001 2.64543 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R50 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04858 R51 2.71210 0.00000 0.00001 0.00000 0.00001 2.71211 A1 1.56199 0.00000 -0.00000 0.00000 -0.00000 1.56199 A2 1.87490 0.00000 0.00003 0.00000 0.00004 1.87494 A3 2.09755 0.00000 -0.00003 -0.00000 -0.00003 2.09751 A4 1.91106 -0.00000 0.00000 -0.00001 -0.00001 1.91106 A5 2.26772 0.00000 0.00002 -0.00000 0.00002 2.26773 A6 1.95224 0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79218 0.00000 -0.00000 0.00001 0.00001 1.79219 A8 1.79121 0.00001 -0.00001 0.00002 0.00001 1.79122 A9 1.87560 -0.00000 0.00001 -0.00000 0.00001 1.87561 A10 1.90169 -0.00000 0.00001 -0.00002 -0.00000 1.90169 A11 1.92929 -0.00000 0.00001 -0.00004 -0.00003 1.92926 A12 1.92493 0.00000 -0.00001 0.00003 0.00003 1.92495 A13 1.91074 0.00000 -0.00002 0.00004 0.00002 1.91076 A14 1.92113 -0.00000 -0.00001 -0.00001 -0.00003 1.92110 A15 1.94515 -0.00000 -0.00000 -0.00001 -0.00002 1.94513 A16 1.96073 -0.00000 0.00001 -0.00001 -0.00000 1.96073 A17 1.85600 0.00000 0.00001 0.00001 0.00002 1.85602 A18 1.92593 0.00000 0.00000 0.00001 0.00001 1.92595 A19 1.89803 0.00000 -0.00001 0.00001 -0.00001 1.89803 A20 1.87430 -0.00000 -0.00001 -0.00001 -0.00001 1.87429 A21 1.93204 -0.00000 -0.00000 -0.00002 -0.00002 1.93202 A22 1.89681 -0.00000 -0.00001 -0.00002 -0.00003 1.89678 A23 1.87801 0.00000 -0.00000 0.00002 0.00002 1.87802 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94867 0.00000 0.00001 0.00001 0.00001 1.94869 A26 1.90706 0.00000 0.00000 0.00001 0.00001 1.90707 A27 2.14470 -0.00000 -0.00000 -0.00000 -0.00001 2.14469 A28 2.10705 0.00000 0.00001 -0.00001 -0.00000 2.10705 A29 2.03141 0.00000 -0.00000 0.00001 0.00001 2.03142 A30 1.92581 -0.00000 0.00000 -0.00001 -0.00000 1.92581 A31 1.92863 -0.00000 0.00001 -0.00001 0.00000 1.92864 A32 1.91844 0.00000 0.00001 0.00001 0.00001 1.91845 A33 1.90016 0.00000 -0.00001 0.00000 -0.00000 1.90016 A34 1.89798 -0.00000 -0.00001 0.00000 -0.00001 1.89797 A35 1.89215 -0.00000 -0.00000 0.00000 -0.00000 1.89215 A36 1.98579 -0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11332 0.00000 -0.00002 0.00000 -0.00001 2.11331 A38 2.18403 -0.00000 0.00002 -0.00001 0.00001 2.18404 A39 2.08221 0.00000 -0.00001 0.00001 0.00000 2.08222 A40 2.04235 0.00000 -0.00000 -0.00000 -0.00000 2.04235 A41 2.15860 -0.00000 0.00001 -0.00001 -0.00000 2.15860 A42 2.13258 -0.00000 -0.00000 -0.00001 -0.00001 2.13257 A43 2.06020 -0.00000 0.00000 -0.00001 -0.00000 2.06019 A44 2.09038 0.00000 0.00000 0.00001 0.00001 2.09039 A45 2.00375 0.00000 0.00000 0.00000 0.00000 2.00375 A46 2.07387 0.00000 0.00000 -0.00001 -0.00000 2.07387 A47 2.20548 -0.00000 -0.00000 0.00000 -0.00000 2.20548 A48 2.04653 -0.00000 -0.00001 -0.00000 -0.00001 2.04652 A49 2.11167 -0.00000 -0.00002 -0.00000 -0.00002 2.11165 A50 2.12499 0.00000 0.00002 0.00000 0.00003 2.12501 A51 2.06629 -0.00000 0.00000 -0.00000 0.00000 2.06629 A52 2.12001 0.00000 -0.00000 0.00000 0.00000 2.12001 A53 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14140 0.00001 -0.00000 0.00002 0.00002 2.14141 A56 2.21421 -0.00000 0.00000 -0.00002 -0.00002 2.21420 A57 1.92098 -0.00000 0.00000 -0.00001 -0.00000 1.92098 A58 2.11080 0.00000 0.00001 0.00001 0.00002 2.11082 A59 2.25130 -0.00000 -0.00001 -0.00000 -0.00001 2.25129 A60 2.06826 -0.00000 0.00001 -0.00000 0.00000 2.06826 A61 2.08398 -0.00000 -0.00001 -0.00000 -0.00001 2.08397 A62 2.13095 0.00000 0.00000 0.00001 0.00001 2.13096 A63 2.12093 -0.00000 -0.00001 0.00000 -0.00000 2.12092 A64 2.08478 0.00000 0.00001 -0.00000 0.00000 2.08478 A65 2.07748 0.00000 0.00000 0.00000 0.00000 2.07749 A66 2.00264 -0.00001 0.00000 -0.00002 -0.00001 2.00262 A67 2.12366 0.00000 0.00001 0.00001 0.00002 2.12368 A68 2.15688 0.00000 -0.00002 0.00001 -0.00001 2.15687 A69 2.10725 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10183 -0.00000 -0.00000 -0.00000 -0.00001 2.10182 A71 2.07404 0.00000 0.00001 -0.00000 0.00001 2.07404 A72 2.10753 -0.00000 0.00000 -0.00001 -0.00000 2.10752 A73 2.07773 0.00000 0.00001 -0.00000 0.00000 2.07773 A74 2.09793 0.00000 -0.00001 0.00001 -0.00000 2.09792 A75 2.08851 0.00000 0.00000 0.00000 0.00001 2.08852 A76 2.09901 -0.00000 -0.00001 0.00000 -0.00000 2.09901 A77 2.09564 -0.00000 0.00000 -0.00000 -0.00000 2.09564 A78 2.08825 0.00000 -0.00000 0.00001 0.00001 2.08825 A79 2.09988 -0.00000 0.00000 -0.00001 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09732 -0.00000 -0.00000 -0.00001 -0.00001 2.09731 A82 2.09245 0.00000 0.00000 0.00001 0.00001 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 -0.00003 0.00001 -0.00002 3.14152 A85 3.14104 -0.00000 0.00026 -0.00028 -0.00002 3.14102 D1 0.00693 -0.00000 0.00006 -0.00015 -0.00009 0.00684 D2 3.13891 -0.00000 0.00002 -0.00005 -0.00003 3.13888 D3 -0.00534 0.00000 -0.00006 0.00016 0.00010 -0.00524 D4 3.12255 0.00000 -0.00006 0.00005 -0.00001 3.12254 D5 -2.84346 0.00000 0.00023 0.00006 0.00030 -2.84316 D6 -0.75775 0.00000 0.00024 0.00009 0.00033 -0.75741 D7 1.35552 -0.00000 0.00024 0.00004 0.00028 1.35580 D8 3.03791 -0.00000 0.00001 -0.00022 -0.00021 3.03770 D9 0.00981 -0.00000 0.00010 -0.00011 -0.00001 0.00980 D10 -1.02774 0.00000 -0.00016 -0.00002 -0.00018 -1.02792 D11 1.05864 -0.00000 -0.00016 -0.00004 -0.00020 1.05843 D12 3.12176 0.00000 -0.00016 -0.00003 -0.00020 3.12156 D13 1.97418 -0.00000 -0.00027 -0.00015 -0.00042 1.97376 D14 -2.22263 -0.00000 -0.00027 -0.00017 -0.00045 -2.22307 D15 -0.15951 -0.00000 -0.00028 -0.00016 -0.00044 -0.15995 D16 -0.01595 0.00000 -0.00010 0.00006 -0.00004 -0.01599 D17 3.13203 0.00000 -0.00003 0.00007 0.00005 3.13208 D18 -3.02953 0.00000 0.00001 0.00018 0.00018 -3.02934 D19 0.11845 0.00000 0.00008 0.00019 0.00027 0.11872 D20 -0.00640 0.00000 -0.00005 0.00010 0.00005 -0.00635 D21 -3.13794 0.00000 -0.00001 -0.00000 -0.00001 -3.13795 D22 0.00216 0.00000 0.00001 0.00003 0.00003 0.00219 D23 -3.12648 0.00000 0.00003 -0.00001 0.00002 -3.12646 D24 -0.00077 0.00000 -0.00007 0.00013 0.00006 -0.00071 D25 3.13557 -0.00000 -0.00003 -0.00000 -0.00003 3.13553 D26 0.01431 0.00000 0.00005 0.00002 0.00007 0.01438 D27 -3.13400 -0.00000 -0.00002 0.00001 -0.00002 -3.13402 D28 -0.00838 -0.00000 0.00001 -0.00010 -0.00009 -0.00847 D29 3.13858 0.00000 -0.00003 0.00004 0.00001 3.13859 D30 -0.92125 -0.00000 -0.00005 0.00008 0.00003 -0.92122 D31 1.25043 0.00000 -0.00004 0.00007 0.00004 1.25047 D32 -2.98709 -0.00000 -0.00003 0.00007 0.00004 -2.98706 D33 -2.99206 -0.00000 -0.00007 0.00008 0.00002 -2.99204 D34 -0.82038 0.00000 -0.00006 0.00008 0.00002 -0.82036 D35 1.22528 0.00000 -0.00005 0.00007 0.00002 1.22530 D36 1.17478 -0.00000 -0.00004 0.00005 0.00002 1.17480 D37 -2.93672 0.00000 -0.00003 0.00005 0.00002 -2.93670 D38 -0.89106 -0.00000 -0.00003 0.00004 0.00002 -0.89104 D39 1.23025 -0.00000 -0.00005 -0.00005 -0.00010 1.23015 D40 -0.85393 -0.00000 -0.00004 -0.00002 -0.00006 -0.85399 D41 -2.96111 -0.00000 -0.00005 -0.00003 -0.00008 -2.96119 D42 -2.99814 -0.00000 -0.00003 -0.00004 -0.00007 -2.99822 D43 1.20087 -0.00000 -0.00002 -0.00001 -0.00003 1.20083 D44 -0.90631 -0.00000 -0.00003 -0.00002 -0.00006 -0.90637 D45 -0.88800 0.00000 -0.00006 0.00002 -0.00004 -0.88804 D46 -2.97217 0.00000 -0.00005 0.00005 -0.00000 -2.97218 D47 1.20383 0.00000 -0.00006 0.00004 -0.00003 1.20381 D48 -3.07139 0.00000 -0.00011 -0.00003 -0.00013 -3.07152 D49 0.06389 0.00000 -0.00009 -0.00009 -0.00019 0.06370 D50 1.14893 0.00000 -0.00012 -0.00003 -0.00014 1.14879 D51 -1.99898 0.00000 -0.00010 -0.00009 -0.00020 -1.99918 D52 -0.96970 -0.00000 -0.00009 -0.00009 -0.00018 -0.96988 D53 2.16557 -0.00000 -0.00008 -0.00015 -0.00023 2.16534 D54 1.11852 -0.00000 -0.00010 0.00001 -0.00009 1.11843 D55 -0.98387 0.00000 -0.00010 0.00002 -0.00009 -0.98396 D56 -3.07154 -0.00000 -0.00011 0.00001 -0.00010 -3.07164 D57 -1.07259 -0.00000 -0.00012 0.00003 -0.00009 -1.07268 D58 3.10820 0.00000 -0.00011 0.00003 -0.00008 3.10812 D59 1.02053 -0.00000 -0.00012 0.00003 -0.00009 1.02044 D60 -3.12420 0.00000 -0.00010 0.00002 -0.00008 -3.12428 D61 1.05659 0.00000 -0.00010 0.00003 -0.00007 1.05652 D62 -1.03108 0.00000 -0.00011 0.00003 -0.00008 -1.03116 D63 1.92999 0.00000 0.00005 -0.00009 -0.00003 1.92996 D64 -1.22235 0.00000 0.00001 0.00003 0.00003 -1.22231 D65 -2.17093 -0.00000 0.00006 -0.00010 -0.00004 -2.17097 D66 0.95992 -0.00000 0.00001 0.00001 0.00002 0.95994 D67 -0.10473 -0.00000 0.00004 -0.00009 -0.00005 -0.10478 D68 3.02611 0.00000 -0.00001 0.00002 0.00002 3.02613 D69 -0.00446 -0.00000 0.00003 -0.00004 -0.00002 -0.00447 D70 3.13098 -0.00000 0.00003 -0.00004 -0.00002 3.13096 D71 -3.13999 0.00000 0.00001 0.00002 0.00003 -3.13995 D72 -0.00455 0.00000 0.00001 0.00002 0.00003 -0.00452 D73 -3.13289 0.00000 -0.00002 0.00005 0.00003 -3.13286 D74 0.01612 0.00000 -0.00003 0.00006 0.00003 0.01615 D75 0.00278 -0.00000 -0.00001 -0.00001 -0.00002 0.00276 D76 -3.13140 0.00000 -0.00002 -0.00000 -0.00002 -3.13142 D77 3.13847 -0.00000 -0.00000 -0.00002 -0.00002 3.13844 D78 -0.00160 -0.00000 0.00000 -0.00001 -0.00001 -0.00162 D79 0.00290 -0.00000 -0.00000 -0.00002 -0.00002 0.00288 D80 -3.13717 -0.00000 0.00000 -0.00001 -0.00001 -3.13718 D81 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14077 -0.00000 0.00000 -0.00000 0.00000 -3.14077 D83 3.13451 -0.00000 0.00001 -0.00001 0.00000 3.13451 D84 -0.00671 -0.00000 0.00001 -0.00001 -0.00000 -0.00672 D85 0.00306 -0.00000 0.00004 -0.00014 -0.00010 0.00296 D86 -3.12342 0.00000 0.00005 -0.00002 0.00003 -3.12339 D87 3.13056 -0.00000 0.00001 -0.00010 -0.00009 3.13047 D88 0.00408 0.00000 0.00002 0.00002 0.00004 0.00412 D89 -2.92714 0.00000 0.00042 -0.00000 0.00042 -2.92672 D90 0.21605 0.00000 0.00043 -0.00001 0.00043 0.21647 D91 0.22906 0.00000 0.00045 -0.00004 0.00041 0.22947 D92 -2.91094 0.00000 0.00046 -0.00005 0.00041 -2.91053 D93 -3.14126 0.00000 -0.00000 0.00001 0.00000 -3.14126 D94 0.00067 0.00000 -0.00001 0.00000 -0.00000 0.00067 D95 -0.00121 0.00000 -0.00001 0.00000 -0.00001 -0.00121 D96 3.14073 0.00000 -0.00001 0.00000 -0.00001 3.14072 D97 3.13966 -0.00000 0.00001 -0.00000 0.00001 3.13967 D98 -0.00227 -0.00000 0.00001 0.00000 0.00001 -0.00226 D99 -0.00229 0.00000 0.00001 0.00000 0.00001 -0.00229 D100 3.13896 0.00000 0.00001 0.00001 0.00001 3.13897 D101 -3.13073 0.00000 0.00001 0.00001 0.00002 -3.13071 D102 0.02391 0.00000 0.00002 0.00001 0.00003 0.02395 D103 0.00928 0.00000 -0.00000 0.00001 0.00001 0.00929 D104 -3.11927 0.00000 0.00001 0.00002 0.00003 -3.11924 D105 3.13289 -0.00000 -0.00001 -0.00001 -0.00002 3.13288 D106 -0.00614 -0.00000 -0.00001 -0.00001 -0.00002 -0.00616 D107 -0.00715 -0.00000 0.00001 -0.00002 -0.00001 -0.00716 D108 3.13701 -0.00000 0.00000 -0.00002 -0.00001 3.13700 D109 -0.00521 -0.00000 -0.00000 -0.00001 -0.00001 -0.00522 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12354 -0.00000 -0.00001 -0.00001 -0.00002 3.12352 D112 -0.01137 -0.00000 -0.00001 -0.00000 -0.00002 -0.01139 D113 0.00099 0.00000 -0.00001 0.00001 0.00000 0.00099 D114 -3.13860 0.00000 0.00000 0.00001 0.00001 -3.13859 D115 3.13999 0.00000 -0.00001 0.00001 0.00000 3.13999 D116 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13984 -0.00000 0.00000 0.00001 0.00001 -3.13982 D119 3.13384 -0.00000 0.00000 -0.00001 -0.00001 3.13383 D120 -0.00491 -0.00000 0.00000 0.00000 0.00000 -0.00491 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 -0.00000 -0.00001 -0.00001 -3.14126 D123 -3.14040 -0.00000 -0.00001 0.00000 -0.00001 -3.14041 D124 -0.00165 -0.00000 -0.00001 -0.00001 -0.00002 -0.00167 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001750 0.000006 NO RMS Displacement 0.000328 0.000004 NO Predicted change in Energy=-7.567447D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763189 -1.701168 2.596166 2 9 0 -3.549817 -0.999944 1.766413 3 9 0 -6.991751 -0.957334 -1.399367 4 8 0 -0.814900 0.236762 -1.265550 5 7 0 -2.119434 2.019146 0.700853 6 7 0 1.555789 -1.052535 0.249828 7 7 0 -1.849200 2.725846 -0.421366 8 7 0 -3.658742 3.572456 0.624061 9 7 0 8.633329 0.989750 -1.670686 10 6 0 -1.514212 -0.222226 -0.134544 11 6 0 -0.878714 -1.580701 0.288803 12 6 0 -1.367361 0.817561 1.004151 13 6 0 -2.998787 -0.432979 -0.467724 14 6 0 -0.818931 -2.561691 -0.886577 15 6 0 0.489511 -1.408235 0.897776 16 6 0 -3.943094 -0.806197 0.487201 17 6 0 -3.470870 -0.247461 -1.767092 18 6 0 2.659055 -0.984159 1.074812 19 6 0 -5.286152 -0.988685 0.207917 20 6 0 -4.809972 -0.419929 -2.100459 21 6 0 -3.203846 2.529903 1.300905 22 6 0 2.417597 -1.300321 2.383190 23 6 0 -5.695334 -0.787645 -1.100913 24 6 0 3.954119 -0.573950 0.498403 25 6 0 -2.799385 3.644823 -0.421548 26 6 0 5.152251 -0.726147 1.207495 27 6 0 3.990651 -0.017488 -0.786040 28 6 0 6.357712 -0.323586 0.655689 29 6 0 5.190706 0.386574 -1.349427 30 6 0 6.379857 0.235884 -0.627365 31 6 0 7.626084 0.652531 -1.204496 32 1 0 -1.530179 -1.997529 1.061658 33 1 0 -0.313235 1.081723 1.107721 34 1 0 -1.735393 0.429326 1.952694 35 1 0 -0.160445 -2.178629 -1.666929 36 1 0 -1.815102 -2.714641 -1.308412 37 1 0 -0.436196 -3.526850 -0.546748 38 1 0 -1.012856 1.183558 -1.365939 39 1 0 -2.758061 0.033497 -2.532469 40 1 0 -5.983061 -1.275261 0.985005 41 1 0 -5.163803 -0.273485 -3.113619 42 1 0 -3.613142 2.120706 2.213119 43 1 0 3.102498 -1.307234 3.218065 44 1 0 -2.866997 4.390878 -1.200083 45 1 0 5.152716 -1.173334 2.195239 46 1 0 3.064421 0.096387 -1.336511 47 1 0 7.280659 -0.446222 1.210755 48 1 0 5.210425 0.819068 -2.343284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447721 0.000000 3 F 8.755379 4.676632 0.000000 4 O 4.599868 4.266382 6.292636 0.000000 5 N 5.073703 3.506610 6.083570 2.957270 0.000000 6 N 2.560125 5.326350 8.705707 3.094967 4.811020 7 N 5.960581 4.643273 6.400635 2.824529 1.353450 8 N 7.159174 4.714199 5.976806 4.773355 2.188181 9 N 9.348057 12.814116 15.748266 9.486841 11.059194 10 C 3.851052 2.891741 5.669532 1.406728 2.467373 11 C 2.834481 3.107314 6.372419 2.392333 3.829891 12 C 3.663025 2.940660 6.368746 2.407091 1.449624 13 C 5.014797 2.369906 4.133602 2.419595 2.855127 14 C 3.920855 4.115234 6.398486 2.824000 5.019493 15 C 1.745061 4.151795 7.838971 3.014545 4.311881 16 C 5.234292 1.352253 3.588355 3.734368 3.369561 17 C 6.251283 3.613602 3.610505 2.745941 3.613120 18 C 2.534350 6.247291 9.962948 4.363061 5.656292 19 C 6.542622 2.333216 2.343803 4.864661 4.395240 20 C 7.399999 4.108175 2.353825 4.133875 4.586439 21 C 5.942813 3.577180 5.813821 4.189541 1.340479 22 C 1.715547 6.006718 10.146980 5.111258 5.868029 23 C 7.497695 3.587460 1.341107 4.989504 4.889938 24 C 3.981616 7.622229 11.115781 5.149012 6.607056 25 C 7.097757 5.188852 6.301739 4.033038 2.089245 26 C 4.705628 8.724296 12.422800 6.530700 7.789142 27 C 4.968965 8.021153 11.039594 4.836103 6.609983 28 C 6.079627 9.992512 13.521577 7.446577 8.795024 29 C 6.287231 9.382304 12.256461 6.008059 7.765764 30 C 6.759459 10.288628 13.446920 7.223005 8.785337 31 C 8.190498 11.681513 14.707506 8.451438 10.023629 32 H 2.775263 2.360253 6.080083 3.304479 4.075669 33 H 3.334462 3.904186 7.419287 2.568666 2.075249 34 H 3.346038 2.317250 6.386583 3.352832 2.059641 35 H 4.388058 4.966384 6.944774 2.534468 5.202436 36 H 4.787530 3.924789 5.467549 3.116573 5.151554 37 H 3.827473 4.629320 7.092579 3.850308 5.928564 38 H 5.212893 4.584265 6.350726 0.972464 2.488846 39 H 6.458418 4.491688 4.493306 2.328578 3.847729 40 H 6.949038 2.570423 2.608403 5.836190 5.085418 41 H 8.352794 5.191089 2.597634 4.752754 5.392081 42 H 5.822862 3.153096 5.825752 4.845673 2.128010 43 H 2.452408 6.815791 11.105718 6.150832 6.683542 44 H 8.043804 6.190905 6.756973 4.633796 3.130099 45 H 4.439290 8.714817 12.667120 7.041155 8.081416 46 H 4.898247 7.387708 10.111423 3.882508 5.892386 47 H 6.780241 10.858848 14.518115 8.493329 9.731382 48 H 7.108281 9.845824 12.366878 6.148587 8.027066 6 7 8 9 10 6 N 0.000000 7 N 5.130362 0.000000 8 N 6.980109 2.254797 0.000000 9 N 7.612547 10.698516 12.768369 0.000000 10 C 3.203445 2.980875 4.424263 10.334467 0.000000 11 C 2.491441 4.471301 5.864808 10.046182 1.558375 12 C 3.551206 2.430190 3.603379 10.353656 1.548983 13 C 4.652192 3.361827 4.203694 11.780382 1.536030 14 C 3.034511 5.407026 6.926349 10.127821 2.553833 15 C 1.297423 4.929537 6.487696 8.869560 2.546999 16 C 5.509514 4.205380 4.390010 12.885974 2.574308 17 C 5.475711 3.644359 4.510507 12.167646 2.548404 18 C 1.379300 6.027192 7.802593 6.864840 4.411262 19 C 6.842367 5.099645 4.860621 14.184333 3.864230 20 C 6.815200 4.634806 4.968649 13.523840 3.842648 21 C 6.049194 2.199927 1.323618 12.301266 3.534062 22 C 2.314161 6.502393 7.985009 7.766187 4.791700 23 C 7.380612 5.253489 5.112115 14.449718 4.328435 24 C 2.458216 6.738928 8.669725 5.389351 5.516065 25 C 6.440765 1.321881 1.355371 11.803250 4.085109 26 C 3.736067 7.974319 9.820997 4.831783 6.818851 27 C 2.841285 6.462409 8.566755 4.832348 5.547061 28 C 4.873865 8.821139 10.747534 3.509317 7.912138 29 C 4.223894 7.476213 9.610267 3.509798 6.841235 30 C 5.069628 8.599984 10.652335 2.595181 7.922693 31 C 6.470765 9.731030 11.799021 1.159996 9.244188 32 H 3.327954 4.960989 5.978880 10.940130 2.140760 33 H 2.963831 2.720374 4.198820 9.368512 2.164683 34 H 3.990933 3.305015 3.917116 10.997879 2.197727 35 H 2.808470 5.334528 7.110674 9.347144 2.829911 36 H 4.068613 5.512433 6.830889 11.091594 2.771396 37 H 3.274869 6.411592 7.883891 10.194076 3.500367 38 H 3.769450 1.992572 4.082603 9.652943 1.934922 39 H 5.246899 3.539990 4.826918 11.463894 2.713412 40 H 7.577886 5.922462 5.388237 15.027369 4.725768 41 H 7.554642 5.218315 5.570164 13.929776 4.711373 42 H 6.375094 3.227724 2.152849 12.897250 3.925094 43 H 3.356726 7.350545 8.732387 7.730854 5.807860 44 H 7.161985 2.101105 2.150390 12.001943 4.924036 45 H 4.091100 8.430721 10.130790 5.633735 7.126038 46 H 2.472341 5.647585 7.818428 5.650000 4.744483 47 H 5.836535 9.802049 11.668954 3.492053 8.899987 48 H 4.856284 7.560944 9.749277 3.492534 7.154269 11 12 13 14 15 11 C 0.000000 12 C 2.549933 0.000000 13 C 2.526719 2.528205 0.000000 14 C 1.532134 3.910879 3.075488 0.000000 15 C 1.507525 2.900596 3.870909 2.495275 0.000000 16 C 3.166962 3.088403 1.393877 3.837894 4.492106 17 C 3.567002 3.638518 1.394860 3.628188 4.912589 18 C 3.672802 4.411713 5.890194 4.293255 2.217679 19 C 4.447757 4.387874 2.448947 4.860899 5.831828 20 C 4.744550 4.798079 2.438521 4.689250 6.168524 21 C 4.829871 2.528410 3.456700 6.033012 5.414086 22 C 3.915448 4.551162 6.182007 4.770487 2.436311 23 C 5.075438 5.073394 2.792504 5.193504 6.529333 24 C 4.941028 5.523607 7.021124 5.352690 3.585950 25 C 5.612457 3.475158 4.082936 6.531406 6.171778 26 C 6.160097 6.702964 8.326568 6.588579 4.722533 27 C 5.225862 5.710550 7.009008 5.441981 4.126426 28 C 7.353965 7.816674 9.424335 7.674106 5.972508 29 C 6.587247 6.980925 8.277491 6.709860 5.511125 30 C 7.538315 7.938487 9.403819 7.727623 6.302805 31 C 8.919017 9.262149 10.705562 9.041602 7.719908 32 H 1.093370 2.820381 2.635078 2.149366 2.110278 33 H 2.842340 1.091645 3.462447 4.184187 2.624570 34 H 2.746387 1.088994 2.863243 4.224636 3.072406 35 H 2.167560 4.191476 3.541407 1.090545 2.755660 36 H 2.171115 4.245571 2.704412 1.092564 3.447493 37 H 2.163669 4.705982 4.018103 1.092475 2.726190 38 H 3.224483 2.424244 2.713651 3.780778 3.754851 39 H 3.754618 3.880269 2.130427 3.633757 4.938816 40 H 5.160654 5.068034 3.424289 5.641451 6.474526 41 H 5.625592 5.706084 3.422498 5.391987 7.024167 42 H 4.988036 2.864144 3.753087 6.272207 5.569139 43 H 4.950294 5.421790 7.181576 5.813721 3.495946 44 H 6.467597 4.458268 4.880913 7.254728 7.021173 45 H 6.338658 6.920531 8.607351 6.861901 4.846036 46 H 4.582858 5.063545 6.147968 4.727392 3.726404 47 H 8.289295 8.742316 10.415588 8.630027 6.866085 48 H 7.054388 7.380555 8.513313 7.064323 6.144296 16 17 18 19 20 16 C 0.000000 17 C 2.370025 0.000000 18 C 6.630636 6.796699 0.000000 19 C 1.383873 2.783042 7.992361 0.000000 20 C 2.756205 1.390710 8.135543 2.424630 0.000000 21 C 3.512573 4.147006 6.839105 4.232149 4.780212 22 C 6.655623 7.280617 1.367521 8.011035 8.550786 23 C 2.364908 2.384079 8.635288 1.385959 1.384981 24 C 7.900636 7.769783 1.475707 9.254135 9.142598 25 C 4.684600 4.172680 7.311711 5.296190 4.835640 26 C 9.124174 9.134305 2.510021 10.489440 10.501534 27 C 8.073879 7.529253 2.484023 9.380312 8.907335 28 C 10.313482 10.123077 3.780487 11.671436 11.503165 29 C 9.392668 8.694788 3.763655 10.680881 10.061215 30 C 10.435110 9.928213 4.269693 11.759806 11.305413 31 C 11.782853 11.147596 5.704856 13.092530 12.514329 32 H 2.751624 3.851083 4.310078 3.981705 4.821291 33 H 4.138256 4.472353 3.619870 5.461331 5.724336 34 H 2.923719 4.160136 4.698913 4.202725 5.157744 35 H 4.564239 3.833843 4.110168 5.586044 4.989897 36 H 3.375609 3.006482 5.356529 4.162496 3.855164 37 H 4.557339 4.631725 4.321494 5.525747 5.585418 38 H 3.997443 2.872381 4.913164 5.045466 4.186739 39 H 3.350791 1.082976 6.587355 3.865982 2.145359 40 H 2.151580 3.865426 8.647484 1.082439 3.409959 41 H 3.839248 2.163293 8.901973 3.399865 1.083114 42 H 3.413857 4.633631 7.090584 4.060555 5.147250 43 H 7.572914 8.317696 2.212364 8.918067 9.575029 44 H 5.569066 4.711725 8.037625 6.064196 5.265899 45 H 9.262070 9.535383 2.740345 10.627959 10.875467 46 H 7.296976 6.558480 2.673271 8.561233 7.928194 47 H 11.252811 11.158067 4.654792 12.618427 12.535876 48 H 9.718027 8.765521 4.630820 10.952384 10.099625 21 22 23 24 25 21 C 0.000000 22 C 6.887857 0.000000 23 C 4.793993 8.844289 0.000000 24 C 7.843111 2.537901 9.783426 0.000000 25 C 2.091287 7.716081 5.338055 8.015870 0.000000 26 C 8.968553 3.031546 11.090655 1.400534 9.218876 27 C 7.912353 3.763533 9.721655 1.400278 7.723339 28 C 9.999105 4.411664 12.189213 2.421710 10.037984 29 C 9.060167 4.946532 10.952005 2.422030 8.678634 30 C 10.041320 5.207963 12.127740 2.794170 9.793963 31 C 11.273374 6.619174 13.399441 4.229355 10.874614 32 H 4.832809 4.221076 4.846549 5.693976 5.970504 33 H 3.238854 3.841666 6.110612 4.617666 3.884467 34 H 2.644543 4.519328 5.146520 5.957523 4.136246 35 H 6.343548 4.880695 5.734998 4.918668 6.513644 36 H 6.020165 5.791715 4.337346 6.413350 6.496008 37 H 6.910714 4.656833 5.955575 5.393220 7.552035 38 H 3.704746 5.656291 5.087384 5.588868 3.184554 39 H 4.596251 7.261557 3.369154 7.389759 4.183225 40 H 4.722617 8.516255 2.161391 9.973775 6.026726 41 H 5.584661 9.420559 2.144265 9.811906 5.309506 42 H 1.080324 6.935572 4.876149 8.213700 3.150652 43 H 7.626867 1.079886 9.814549 2.942707 8.520673 44 H 3.135544 8.553159 5.901392 8.605928 1.080410 45 H 9.184004 2.744509 11.344318 2.162209 9.659095 46 H 7.222821 4.025587 8.807402 2.146584 6.914678 47 H 10.899096 5.074787 13.184717 3.404354 11.000380 48 H 9.327756 5.884833 11.093267 3.404995 8.708330 26 27 28 29 30 26 C 0.000000 27 C 2.413648 0.000000 28 C 1.385526 2.788415 0.000000 29 C 2.788813 1.385930 2.426257 0.000000 30 C 2.408160 2.407837 1.399902 1.399343 0.000000 31 C 3.719987 3.720270 2.453948 2.454141 1.435185 32 H 6.803863 6.149319 8.073767 7.527787 8.391043 33 H 5.757594 4.828875 6.832332 6.067469 6.965878 34 H 7.023538 6.363009 8.230884 7.673114 8.517711 35 H 6.212629 4.762152 7.163945 5.942717 7.048838 36 H 7.669935 6.422949 8.738977 7.661629 8.736520 37 H 6.492461 5.654189 7.606835 6.900812 7.786093 38 H 6.948243 5.178211 7.789976 6.254569 7.489711 39 H 8.782792 6.971207 9.663808 8.044075 9.336591 40 H 11.151063 10.207523 12.381794 11.535352 12.558863 41 H 11.193655 9.449190 12.122520 10.524443 11.819349 42 H 9.270813 8.448935 10.383549 9.654361 10.558453 43 H 2.929427 4.299432 4.257905 5.300149 5.282956 44 H 9.812682 8.162871 10.524510 8.999074 10.153634 45 H 1.084257 3.402117 2.131737 3.872908 3.385095 46 H 3.392280 1.083461 3.871822 2.146034 3.393297 47 H 2.146739 3.872359 1.083961 3.408224 2.157638 48 H 3.872868 2.147716 3.408191 1.084063 2.156862 31 32 33 34 35 31 C 0.000000 32 H 9.797726 0.000000 33 H 8.280299 3.311325 0.000000 34 H 9.882051 2.593393 1.778239 0.000000 35 H 8.298154 3.058456 4.283915 4.731127 0.000000 36 H 10.024203 2.492521 4.744016 4.530529 1.775875 37 H 9.104956 2.474387 4.898095 4.856588 1.774414 38 H 8.656751 4.034869 2.572710 3.479117 3.481594 39 H 10.487001 4.307030 4.508540 4.617274 3.519981 40 H 13.918302 4.511730 6.141446 4.678111 6.461554 41 H 12.964701 5.797283 6.571477 6.157554 5.545816 42 H 11.838743 4.756518 3.631910 2.540577 6.742415 43 H 6.622881 5.156384 4.672034 5.293580 5.938796 44 H 11.139121 6.907554 4.774742 5.187912 7.120519 45 H 4.583616 6.828279 6.012038 7.076255 6.645046 46 H 4.597336 5.589817 4.284125 5.828202 3.960383 47 H 2.675821 8.947606 7.746772 9.088798 8.164088 48 H 2.675815 8.059937 6.518378 8.176290 6.187882 36 37 38 39 40 36 H 0.000000 37 H 1.772342 0.000000 38 H 3.980309 4.815761 0.000000 39 H 3.152737 4.691505 2.393569 0.000000 40 H 4.970258 6.179291 6.022929 4.948343 0.000000 41 H 4.520157 6.286771 4.733680 2.493906 4.298077 42 H 6.246176 7.043063 4.522101 5.254352 4.319418 43 H 6.830269 5.623421 6.644793 8.319396 9.356012 44 H 7.183775 8.308192 3.708403 4.557838 6.825658 45 H 7.949948 6.655333 7.500080 9.294518 11.201812 46 H 5.631378 5.099597 4.219833 5.944373 9.440752 47 H 9.706946 8.492876 8.836172 10.724634 13.291522 48 H 7.931966 7.348392 6.310093 8.009349 11.864142 41 42 43 44 45 41 H 0.000000 42 H 6.042420 0.000000 43 H 10.463775 7.606610 0.000000 44 H 5.540146 4.166577 9.360736 0.000000 45 H 11.637193 9.364363 2.295102 10.334625 0.000000 46 H 8.426066 7.828640 4.766106 7.324137 4.294930 47 H 13.175534 11.236938 4.714622 11.497157 2.454800 48 H 10.460004 10.015508 6.316100 8.905587 4.956934 46 47 48 46 H 0.000000 47 H 4.955770 0.000000 48 H 2.478143 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833609 0.0627152 0.0596611 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9040107855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8618952361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000010 -0.000007 0.000002 Rot= 1.000000 0.000011 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3310 2998. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1331 231. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003177 -0.000006688 -0.000011063 2 9 -0.000000632 -0.000001517 -0.000003264 3 9 -0.000000083 0.000002217 0.000001651 4 8 0.000006512 -0.000001938 -0.000000311 5 7 0.000004970 -0.000000652 0.000013537 6 7 0.000006281 -0.000000373 0.000002445 7 7 0.000000120 0.000005179 -0.000003103 8 7 0.000004253 -0.000013302 -0.000001315 9 7 -0.000004180 0.000001465 -0.000000032 10 6 -0.000001154 -0.000006090 0.000003939 11 6 0.000001303 0.000000457 -0.000002806 12 6 -0.000003813 0.000000904 -0.000000734 13 6 -0.000002567 0.000002147 -0.000017644 14 6 -0.000000114 -0.000001692 -0.000008600 15 6 -0.000002639 0.000000276 0.000008656 16 6 -0.000005027 -0.000004799 0.000012321 17 6 0.000002622 0.000004150 0.000006039 18 6 -0.000008873 -0.000005506 -0.000009085 19 6 0.000004855 0.000000902 0.000003414 20 6 -0.000005938 0.000000756 0.000003541 21 6 -0.000000907 -0.000001943 0.000005416 22 6 0.000005408 0.000001911 0.000004287 23 6 0.000001767 0.000003650 -0.000007612 24 6 0.000004861 -0.000002063 -0.000000121 25 6 -0.000003448 0.000009212 0.000011408 26 6 0.000004885 -0.000000121 -0.000003370 27 6 -0.000001835 0.000005081 -0.000008043 28 6 -0.000006377 -0.000003888 0.000003288 29 6 -0.000000118 -0.000001253 0.000005843 30 6 0.000000876 0.000003404 -0.000007934 31 6 0.000003291 0.000001454 0.000000249 32 1 0.000001758 -0.000001057 -0.000002098 33 1 0.000000629 -0.000001569 0.000001760 34 1 -0.000000427 -0.000001980 0.000001060 35 1 -0.000000563 0.000002611 -0.000000957 36 1 -0.000000577 0.000002781 -0.000002280 37 1 -0.000000974 0.000001056 -0.000004403 38 1 -0.000002065 0.000004481 0.000001223 39 1 0.000000384 0.000002061 0.000001495 40 1 -0.000000734 -0.000001735 -0.000000444 41 1 -0.000001779 0.000004375 0.000000961 42 1 -0.000000215 0.000001314 0.000005970 43 1 0.000001928 -0.000003380 -0.000003417 44 1 0.000000502 0.000001244 0.000005493 45 1 -0.000000265 -0.000004092 -0.000002064 46 1 0.000000168 0.000000573 0.000000604 47 1 0.000001735 -0.000001788 -0.000002272 48 1 -0.000000627 0.000003764 -0.000001627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017644 RMS 0.000004450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009537 RMS 0.000002116 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -8.27D-09 DEPred=-7.57D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.49D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00135 0.00321 0.00378 0.00534 0.00714 Eigenvalues --- 0.00754 0.00935 0.01290 0.01490 0.01558 Eigenvalues --- 0.01770 0.01813 0.01839 0.02097 0.02099 Eigenvalues --- 0.02137 0.02152 0.02159 0.02182 0.02189 Eigenvalues --- 0.02197 0.02207 0.02213 0.02218 0.02220 Eigenvalues --- 0.02246 0.02253 0.02277 0.02286 0.02298 Eigenvalues --- 0.02435 0.02494 0.02512 0.02720 0.03333 Eigenvalues --- 0.03839 0.04850 0.04913 0.05149 0.05516 Eigenvalues --- 0.05612 0.05688 0.05970 0.06489 0.06667 Eigenvalues --- 0.07382 0.07751 0.08462 0.09299 0.12764 Eigenvalues --- 0.14770 0.15911 0.15945 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16025 0.16082 0.16112 0.16442 0.17034 Eigenvalues --- 0.17707 0.19159 0.20449 0.21997 0.22343 Eigenvalues --- 0.22764 0.23170 0.23584 0.23820 0.24142 Eigenvalues --- 0.24227 0.24648 0.24891 0.25001 0.25073 Eigenvalues --- 0.25127 0.25238 0.25886 0.26113 0.27021 Eigenvalues --- 0.27587 0.28933 0.28985 0.29810 0.31347 Eigenvalues --- 0.31714 0.32788 0.33425 0.33690 0.34507 Eigenvalues --- 0.34541 0.34620 0.34673 0.34860 0.35270 Eigenvalues --- 0.35393 0.35491 0.35501 0.35579 0.35639 Eigenvalues --- 0.35698 0.35843 0.35948 0.36036 0.36126 Eigenvalues --- 0.36348 0.39631 0.40444 0.41964 0.42610 Eigenvalues --- 0.43148 0.43458 0.45027 0.45900 0.46641 Eigenvalues --- 0.46767 0.47334 0.47637 0.47653 0.47937 Eigenvalues --- 0.48391 0.48854 0.49592 0.51496 0.52420 Eigenvalues --- 0.53070 0.54307 0.55499 0.56707 0.61133 Eigenvalues --- 0.63000 0.65923 1.28610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.52070441D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.68691 -0.68691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028014 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00001 -0.00000 -0.00001 -0.00002 3.29767 R2 3.24191 0.00000 0.00000 0.00001 0.00001 3.24193 R3 2.55539 -0.00000 0.00000 -0.00001 -0.00000 2.55538 R4 2.53432 -0.00000 0.00001 -0.00000 0.00001 2.53433 R5 2.65833 0.00000 0.00000 0.00000 0.00001 2.65834 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55765 0.00001 0.00001 0.00001 0.00002 2.55767 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73940 R9 2.53314 0.00000 -0.00000 0.00000 -0.00000 2.53314 R10 2.45177 0.00000 -0.00000 0.00000 0.00000 2.45177 R11 2.60650 -0.00001 -0.00000 -0.00001 -0.00001 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49799 R13 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R14 2.56128 -0.00001 -0.00000 -0.00001 -0.00001 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00001 2.94490 R17 2.92715 0.00001 -0.00001 0.00002 0.00001 2.92716 R18 2.90268 0.00001 -0.00002 0.00002 0.00000 2.90268 R19 2.89531 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63405 0.00001 -0.00001 0.00001 0.00001 2.63405 R25 2.63590 -0.00001 0.00000 -0.00001 -0.00001 2.63590 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61514 -0.00000 0.00001 -0.00001 0.00000 2.61515 R30 2.62806 0.00000 -0.00000 0.00001 0.00000 2.62806 R31 2.04653 -0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58424 0.00000 -0.00000 0.00000 0.00000 2.58424 R33 2.78868 0.00000 -0.00001 0.00000 -0.00000 2.78868 R34 2.61908 0.00000 -0.00001 0.00001 -0.00001 2.61908 R35 2.04551 0.00000 -0.00000 0.00000 -0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00001 -0.00000 2.61723 R37 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64663 0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64614 0.00000 -0.00000 0.00000 -0.00000 2.64614 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04895 0.00000 0.00001 0.00000 0.00001 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04745 R47 2.64543 0.00000 -0.00001 0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64438 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R51 2.71211 -0.00000 0.00001 -0.00000 0.00001 2.71211 A1 1.56199 0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00002 -0.00001 0.00002 1.87495 A3 2.09751 0.00000 -0.00002 0.00001 -0.00001 2.09750 A4 1.91106 -0.00000 -0.00000 -0.00000 -0.00001 1.91105 A5 2.26773 -0.00000 0.00001 -0.00001 -0.00000 2.26773 A6 1.95223 0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00001 0.00000 0.00001 1.79220 A8 1.79122 0.00001 0.00001 0.00001 0.00002 1.79124 A9 1.87561 -0.00000 0.00001 -0.00002 -0.00001 1.87560 A10 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 -0.00002 0.00002 -0.00000 1.92926 A12 1.92495 0.00000 0.00002 0.00000 0.00002 1.92497 A13 1.91076 0.00000 0.00002 0.00000 0.00002 1.91078 A14 1.92110 -0.00000 -0.00002 0.00000 -0.00002 1.92109 A15 1.94513 -0.00000 -0.00001 -0.00001 -0.00002 1.94511 A16 1.96073 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85602 0.00000 0.00001 0.00000 0.00001 1.85604 A18 1.92595 0.00000 0.00001 0.00000 0.00001 1.92596 A19 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A20 1.87429 -0.00000 -0.00001 0.00000 -0.00000 1.87428 A21 1.93202 0.00001 -0.00001 0.00003 0.00002 1.93204 A22 1.89678 -0.00000 -0.00002 0.00000 -0.00002 1.89677 A23 1.87802 -0.00000 0.00001 -0.00001 -0.00000 1.87802 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90047 A25 1.94869 -0.00000 0.00001 -0.00001 -0.00000 1.94868 A26 1.90707 0.00000 0.00001 -0.00000 0.00000 1.90707 A27 2.14469 -0.00001 -0.00001 -0.00001 -0.00002 2.14468 A28 2.10705 0.00000 -0.00000 0.00001 0.00001 2.10706 A29 2.03142 0.00000 0.00001 0.00000 0.00001 2.03143 A30 1.92581 -0.00000 -0.00000 -0.00001 -0.00001 1.92580 A31 1.92864 -0.00000 0.00000 -0.00001 -0.00001 1.92863 A32 1.91845 0.00000 0.00001 0.00000 0.00001 1.91846 A33 1.90016 0.00000 -0.00000 0.00001 0.00000 1.90016 A34 1.89797 0.00000 -0.00001 0.00001 0.00000 1.89797 A35 1.89215 0.00000 -0.00000 0.00000 0.00000 1.89215 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11331 0.00000 -0.00001 0.00001 0.00000 2.11331 A38 2.18404 -0.00000 0.00001 -0.00001 -0.00000 2.18404 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04235 0.00000 -0.00000 0.00000 0.00000 2.04235 A41 2.15860 -0.00000 -0.00000 -0.00000 -0.00001 2.15859 A42 2.13257 -0.00000 -0.00001 0.00000 -0.00001 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00001 2.06019 A44 2.09039 0.00000 0.00001 0.00000 0.00001 2.09041 A45 2.00375 0.00000 0.00000 0.00000 0.00001 2.00376 A46 2.07387 0.00000 -0.00000 0.00000 0.00000 2.07387 A47 2.20548 -0.00000 -0.00000 -0.00001 -0.00001 2.20547 A48 2.04652 0.00000 -0.00001 0.00000 -0.00000 2.04652 A49 2.11165 0.00000 -0.00001 0.00001 -0.00001 2.11165 A50 2.12501 -0.00000 0.00002 -0.00001 0.00001 2.12502 A51 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A53 2.09689 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00001 -0.00001 1.92754 A55 2.14141 0.00000 0.00001 0.00001 0.00003 2.14144 A56 2.21420 -0.00000 -0.00001 -0.00001 -0.00002 2.21418 A57 1.92098 -0.00000 -0.00000 -0.00001 -0.00001 1.92097 A58 2.11082 0.00000 0.00001 0.00001 0.00003 2.11085 A59 2.25129 -0.00000 -0.00001 -0.00000 -0.00001 2.25127 A60 2.06826 -0.00000 0.00000 -0.00000 -0.00000 2.06826 A61 2.08397 0.00000 -0.00001 0.00000 -0.00000 2.08396 A62 2.13096 0.00000 0.00001 0.00000 0.00001 2.13096 A63 2.12092 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A64 2.08478 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07749 0.00000 0.00000 0.00000 0.00001 2.07749 A66 2.00262 -0.00000 -0.00001 -0.00001 -0.00002 2.00260 A67 2.12368 0.00000 0.00001 -0.00000 0.00001 2.12369 A68 2.15687 0.00000 -0.00001 0.00001 0.00001 2.15688 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 -0.00000 -0.00000 -0.00001 -0.00001 2.10182 A71 2.07404 0.00000 0.00001 0.00001 0.00001 2.07406 A72 2.10752 -0.00000 -0.00000 -0.00001 -0.00001 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 0.00000 2.07773 A74 2.09792 0.00000 -0.00000 0.00001 0.00001 2.09793 A75 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A76 2.09901 0.00000 -0.00000 0.00001 0.00000 2.09901 A77 2.09564 -0.00000 -0.00000 -0.00001 -0.00001 2.09563 A78 2.08825 0.00000 0.00000 0.00000 0.00001 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00001 -0.00000 -0.00001 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14152 0.00000 -0.00002 0.00002 0.00000 3.14153 A85 3.14102 -0.00000 -0.00002 0.00005 0.00003 3.14105 D1 0.00684 0.00000 -0.00006 0.00016 0.00010 0.00693 D2 3.13888 0.00000 -0.00002 0.00009 0.00007 3.13896 D3 -0.00524 -0.00000 0.00007 -0.00017 -0.00010 -0.00534 D4 3.12254 -0.00000 -0.00001 -0.00007 -0.00008 3.12246 D5 -2.84316 -0.00000 0.00020 -0.00006 0.00014 -2.84302 D6 -0.75741 0.00000 0.00023 -0.00007 0.00016 -0.75726 D7 1.35580 -0.00000 0.00019 -0.00006 0.00013 1.35593 D8 3.03770 -0.00000 -0.00014 0.00001 -0.00014 3.03757 D9 0.00980 -0.00000 -0.00001 0.00003 0.00002 0.00982 D10 -1.02792 -0.00000 -0.00012 0.00002 -0.00010 -1.02802 D11 1.05843 0.00000 -0.00014 0.00004 -0.00010 1.05834 D12 3.12156 -0.00000 -0.00014 0.00003 -0.00010 3.12145 D13 1.97376 -0.00000 -0.00029 -0.00001 -0.00030 1.97346 D14 -2.22307 -0.00000 -0.00031 0.00001 -0.00029 -2.22337 D15 -0.15995 -0.00000 -0.00030 0.00000 -0.00030 -0.16025 D16 -0.01599 0.00000 -0.00003 0.00007 0.00004 -0.01595 D17 3.13208 0.00000 0.00003 -0.00000 0.00003 3.13210 D18 -3.02934 0.00000 0.00013 0.00009 0.00022 -3.02912 D19 0.11872 0.00000 0.00019 0.00002 0.00021 0.11893 D20 -0.00635 -0.00000 0.00003 -0.00010 -0.00006 -0.00641 D21 -3.13795 -0.00000 -0.00001 -0.00003 -0.00004 -3.13799 D22 0.00219 -0.00000 0.00002 -0.00004 -0.00002 0.00217 D23 -3.12646 0.00000 0.00001 0.00004 0.00005 -3.12641 D24 -0.00071 -0.00000 0.00004 -0.00012 -0.00008 -0.00079 D25 3.13553 0.00000 -0.00002 0.00003 0.00001 3.13554 D26 0.01438 -0.00000 0.00005 -0.00013 -0.00008 0.01430 D27 -3.13402 -0.00000 -0.00001 -0.00006 -0.00007 -3.13409 D28 -0.00847 0.00000 -0.00006 0.00016 0.00010 -0.00837 D29 3.13859 0.00000 0.00001 0.00000 0.00001 3.13860 D30 -0.92122 -0.00000 0.00002 0.00001 0.00003 -0.92118 D31 1.25047 0.00000 0.00003 0.00001 0.00003 1.25050 D32 -2.98706 -0.00000 0.00002 0.00001 0.00004 -2.98702 D33 -2.99204 -0.00000 0.00001 0.00002 0.00004 -2.99201 D34 -0.82036 0.00000 0.00002 0.00002 0.00003 -0.82032 D35 1.22530 -0.00000 0.00001 0.00002 0.00004 1.22534 D36 1.17480 0.00000 0.00001 0.00002 0.00003 1.17483 D37 -2.93670 0.00000 0.00001 0.00002 0.00003 -2.93667 D38 -0.89104 0.00000 0.00001 0.00002 0.00003 -0.89101 D39 1.23015 0.00000 -0.00007 0.00001 -0.00006 1.23009 D40 -0.85399 0.00000 -0.00004 -0.00001 -0.00005 -0.85403 D41 -2.96119 0.00000 -0.00006 0.00000 -0.00005 -2.96124 D42 -2.99822 -0.00000 -0.00005 -0.00001 -0.00006 -2.99828 D43 1.20083 -0.00000 -0.00002 -0.00003 -0.00006 1.20078 D44 -0.90637 -0.00000 -0.00004 -0.00002 -0.00006 -0.90643 D45 -0.88804 0.00000 -0.00003 -0.00001 -0.00004 -0.88808 D46 -2.97218 -0.00000 -0.00000 -0.00003 -0.00003 -2.97221 D47 1.20381 -0.00000 -0.00002 -0.00002 -0.00003 1.20377 D48 -3.07152 -0.00000 -0.00009 0.00001 -0.00008 -3.07161 D49 0.06370 -0.00000 -0.00013 -0.00001 -0.00014 0.06356 D50 1.14879 0.00000 -0.00010 0.00002 -0.00008 1.14871 D51 -1.99918 0.00000 -0.00014 0.00000 -0.00013 -1.99931 D52 -0.96988 -0.00000 -0.00012 0.00002 -0.00010 -0.96998 D53 2.16534 -0.00000 -0.00016 -0.00000 -0.00016 2.16518 D54 1.11843 -0.00000 -0.00006 0.00006 0.00000 1.11843 D55 -0.98396 0.00000 -0.00006 0.00007 0.00001 -0.98395 D56 -3.07164 0.00000 -0.00007 0.00007 0.00000 -3.07164 D57 -1.07268 0.00000 -0.00006 0.00007 0.00001 -1.07267 D58 3.10812 0.00000 -0.00006 0.00008 0.00002 3.10814 D59 1.02044 0.00000 -0.00006 0.00008 0.00001 1.02045 D60 -3.12428 -0.00000 -0.00005 0.00006 0.00001 -3.12427 D61 1.05652 0.00000 -0.00005 0.00007 0.00001 1.05653 D62 -1.03116 0.00000 -0.00006 0.00007 0.00001 -1.03116 D63 1.92996 0.00000 -0.00002 0.00007 0.00005 1.93001 D64 -1.22231 0.00000 0.00002 0.00000 0.00002 -1.22229 D65 -2.17097 -0.00000 -0.00003 0.00006 0.00003 -2.17094 D66 0.95994 -0.00000 0.00001 -0.00001 0.00001 0.95994 D67 -0.10478 0.00000 -0.00003 0.00007 0.00004 -0.10475 D68 3.02613 0.00000 0.00001 0.00000 0.00001 3.02614 D69 -0.00447 -0.00000 -0.00001 -0.00002 -0.00003 -0.00451 D70 3.13096 -0.00000 -0.00001 -0.00003 -0.00005 3.13091 D71 -3.13995 0.00000 0.00002 -0.00000 0.00002 -3.13993 D72 -0.00452 -0.00000 0.00002 -0.00001 0.00001 -0.00451 D73 -3.13286 0.00000 0.00002 0.00003 0.00005 -3.13281 D74 0.01615 0.00000 0.00002 0.00004 0.00006 0.01621 D75 0.00276 0.00000 -0.00002 0.00001 -0.00001 0.00275 D76 -3.13142 0.00000 -0.00001 0.00002 0.00000 -3.13141 D77 3.13844 -0.00000 -0.00002 -0.00001 -0.00002 3.13842 D78 -0.00162 -0.00000 -0.00001 -0.00001 -0.00002 -0.00164 D79 0.00288 0.00000 -0.00001 0.00001 -0.00001 0.00287 D80 -3.13718 0.00000 -0.00001 0.00001 -0.00000 -3.13718 D81 0.00045 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14077 -0.00000 0.00000 -0.00001 -0.00001 -3.14078 D83 3.13451 -0.00000 0.00000 -0.00001 -0.00001 3.13450 D84 -0.00672 -0.00000 -0.00000 -0.00002 -0.00002 -0.00673 D85 0.00296 0.00000 -0.00007 0.00016 0.00009 0.00305 D86 -3.12339 0.00000 0.00002 0.00005 0.00006 -3.12333 D87 3.13047 0.00000 -0.00006 0.00007 0.00002 3.13049 D88 0.00412 -0.00000 0.00003 -0.00004 -0.00001 0.00411 D89 -2.92672 -0.00000 0.00029 0.00008 0.00037 -2.92635 D90 0.21647 0.00000 0.00029 0.00010 0.00039 0.21686 D91 0.22947 0.00000 0.00028 0.00017 0.00045 0.22991 D92 -2.91053 0.00000 0.00028 0.00019 0.00047 -2.91006 D93 -3.14126 0.00000 0.00000 0.00001 0.00001 -3.14125 D94 0.00067 0.00000 -0.00000 0.00001 0.00000 0.00067 D95 -0.00121 0.00000 -0.00000 0.00001 0.00001 -0.00121 D96 3.14072 0.00000 -0.00001 0.00001 -0.00000 3.14072 D97 3.13967 -0.00000 0.00000 -0.00001 -0.00001 3.13966 D98 -0.00226 -0.00000 0.00001 -0.00001 -0.00000 -0.00226 D99 -0.00229 -0.00000 0.00001 -0.00001 0.00000 -0.00229 D100 3.13897 0.00000 0.00001 -0.00000 0.00001 3.13898 D101 -3.13071 0.00000 0.00001 0.00002 0.00004 -3.13067 D102 0.02395 0.00000 0.00002 0.00003 0.00006 0.02400 D103 0.00929 0.00000 0.00001 0.00001 0.00001 0.00931 D104 -3.11924 0.00000 0.00002 0.00001 0.00003 -3.11921 D105 3.13288 -0.00000 -0.00001 -0.00003 -0.00004 3.13284 D106 -0.00616 -0.00000 -0.00001 -0.00003 -0.00004 -0.00619 D107 -0.00716 -0.00000 -0.00001 -0.00001 -0.00001 -0.00717 D108 3.13700 -0.00000 -0.00001 -0.00001 -0.00001 3.13698 D109 -0.00522 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12352 -0.00000 -0.00002 -0.00001 -0.00002 3.12349 D112 -0.01139 -0.00000 -0.00001 -0.00001 -0.00002 -0.01140 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13859 0.00000 0.00001 0.00000 0.00001 -3.13858 D115 3.13999 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00041 0.00000 0.00001 0.00000 0.00001 0.00042 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00001 -0.00109 D118 -3.13982 -0.00000 0.00001 -0.00001 -0.00001 -3.13983 D119 3.13383 -0.00000 -0.00001 -0.00001 -0.00001 3.13382 D120 -0.00491 -0.00000 0.00000 -0.00002 -0.00001 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00001 0.00320 D122 -3.14126 0.00000 -0.00001 0.00001 0.00001 -3.14125 D123 -3.14041 -0.00000 -0.00000 0.00000 -0.00000 -3.14041 D124 -0.00167 0.00000 -0.00001 0.00001 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001608 0.000006 NO RMS Displacement 0.000280 0.000004 NO Predicted change in Energy=-4.125673D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763202 -1.701284 2.596187 2 9 0 -3.549714 -1.000091 1.766469 3 9 0 -6.991840 -0.957098 -1.399099 4 8 0 -0.814896 0.236559 -1.265600 5 7 0 -2.119277 2.019148 0.700700 6 7 0 1.555783 -1.052656 0.249849 7 7 0 -1.848889 2.725821 -0.421513 8 7 0 -3.658698 3.572313 0.623511 9 7 0 8.633222 0.990089 -1.670573 10 6 0 -1.514197 -0.222340 -0.134545 11 6 0 -0.878723 -1.580808 0.288848 12 6 0 -1.367294 0.817525 1.004079 13 6 0 -2.998790 -0.433044 -0.467679 14 6 0 -0.818972 -2.561822 -0.886518 15 6 0 0.489508 -1.408340 0.897810 16 6 0 -3.943056 -0.806265 0.487290 17 6 0 -3.470938 -0.247413 -1.767002 18 6 0 2.659041 -0.984226 1.074830 19 6 0 -5.286143 -0.988661 0.208076 20 6 0 -4.810073 -0.419784 -2.100293 21 6 0 -3.203834 2.529858 1.300524 22 6 0 2.417587 -1.300306 2.383229 23 6 0 -5.695389 -0.787512 -1.100714 24 6 0 3.954089 -0.573965 0.498423 25 6 0 -2.799119 3.644752 -0.421905 26 6 0 5.152272 -0.726508 1.207351 27 6 0 3.990542 -0.017075 -0.785836 28 6 0 6.357711 -0.323853 0.655571 29 6 0 5.190581 0.387082 -1.349190 30 6 0 6.379787 0.236057 -0.627291 31 6 0 7.625995 0.652811 -1.204393 32 1 0 -1.530185 -1.997611 1.061720 33 1 0 -0.313154 1.081632 1.107643 34 1 0 -1.735363 0.429377 1.952645 35 1 0 -0.160484 -2.178781 -1.666875 36 1 0 -1.815154 -2.714746 -1.308340 37 1 0 -0.436260 -3.526988 -0.546684 38 1 0 -1.012709 1.183387 -1.365976 39 1 0 -2.758152 0.033547 -2.532401 40 1 0 -5.983016 -1.275246 0.985193 41 1 0 -5.163967 -0.273249 -3.113418 42 1 0 -3.613276 2.120713 2.212698 43 1 0 3.102488 -1.307108 3.218105 44 1 0 -2.866647 4.390766 -1.200488 45 1 0 5.152782 -1.174057 2.194934 46 1 0 3.064269 0.097053 -1.336183 47 1 0 7.280704 -0.446759 1.210506 48 1 0 5.210243 0.819919 -2.342901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755387 4.676634 0.000000 4 O 4.599894 4.266377 6.292637 0.000000 5 N 5.073772 3.506824 6.083508 2.957256 0.000000 6 N 2.560118 5.326255 8.705746 3.094960 4.810957 7 N 5.960603 4.643542 6.400743 2.824544 1.353462 8 N 7.159293 4.714351 5.976316 4.773176 2.188173 9 N 9.348044 12.813976 15.748263 9.486766 11.058848 10 C 3.851068 2.891726 5.669527 1.406732 2.467392 11 C 2.834475 3.107215 6.372470 2.392322 3.829919 12 C 3.663088 2.940735 6.368679 2.407095 1.449626 13 C 5.014807 2.369911 4.133597 2.419595 2.855152 14 C 3.920846 4.115129 6.398607 2.823943 5.019495 15 C 1.745052 4.151692 7.839004 3.014549 4.311876 16 C 5.234250 1.352251 3.588356 3.734367 3.369669 17 C 6.251328 3.613606 3.610506 2.745941 3.613009 18 C 2.534345 6.247179 9.962959 4.363045 5.656195 19 C 6.542590 2.333218 2.343802 4.864662 4.395297 20 C 7.400038 4.108176 2.353824 4.133877 4.586320 21 C 5.942952 3.577328 5.813417 4.189420 1.340477 22 C 1.715553 6.006596 10.146976 5.111248 5.867948 23 C 7.497697 3.587457 1.341111 4.989501 4.889888 24 C 3.981610 7.622111 11.115788 5.148975 6.606884 25 C 7.097824 5.189117 6.301653 4.032957 2.089262 26 C 4.705633 8.724219 12.422809 6.530702 7.789142 27 C 4.968940 8.020975 11.039585 4.835983 6.609529 28 C 6.079625 9.992420 13.521582 7.446560 8.794943 29 C 6.287206 9.382128 12.256455 6.007944 7.765288 30 C 6.759447 10.288495 13.446922 7.222942 8.785047 31 C 8.190488 11.681377 14.707509 8.451370 10.023302 32 H 2.775252 2.360129 6.080129 3.304478 4.075747 33 H 3.334506 3.904221 7.419233 2.568691 2.075238 34 H 3.346146 2.317306 6.386474 3.352840 2.059642 35 H 4.388040 4.966290 6.944900 2.534393 5.202393 36 H 4.787521 3.924690 5.467691 3.116496 5.151551 37 H 3.827472 4.629199 7.092713 3.850259 5.928586 38 H 5.212861 4.584341 6.350809 0.972465 2.488802 39 H 6.458481 4.491687 4.493313 2.328571 3.847559 40 H 6.948976 2.570421 2.608408 5.836188 5.085514 41 H 8.352857 5.191089 2.597625 4.752763 5.391912 42 H 5.823082 3.153185 5.825178 4.845567 2.128024 43 H 2.452431 6.815666 11.105699 6.150806 6.683422 44 H 8.043856 6.191183 6.756945 4.633719 3.130120 45 H 4.439300 8.714773 12.667122 7.041187 8.081592 46 H 4.898210 7.387485 10.111405 3.882314 5.891730 47 H 6.780249 10.858785 14.518126 8.493336 9.731404 48 H 7.108251 9.845618 12.366866 6.148430 8.026426 6 7 8 9 10 6 N 0.000000 7 N 5.130244 0.000000 8 N 6.980027 2.254780 0.000000 9 N 7.612553 10.698017 12.768007 0.000000 10 C 3.203430 2.980943 4.424130 10.334383 0.000000 11 C 2.491442 4.471341 5.864718 10.046190 1.558372 12 C 3.551171 2.430194 3.603363 10.353447 1.548988 13 C 4.652193 3.361968 4.203458 11.780321 1.536030 14 C 3.034530 5.407044 6.926171 10.127921 2.553816 15 C 1.297423 4.929503 6.487662 8.869562 2.546996 16 C 5.509475 4.205602 4.389916 12.885885 2.574297 17 C 5.475767 3.644379 4.510002 12.167637 2.548407 18 C 1.379295 6.027016 7.802536 6.864838 4.411233 19 C 6.842353 5.099850 4.860416 14.184269 3.864222 20 C 6.815264 4.634840 4.968059 13.523852 3.842648 21 C 6.049155 2.199929 1.323616 12.300984 3.533963 22 C 2.314162 6.502238 7.985003 7.766166 4.791673 23 C 7.380638 5.253606 5.111666 14.449695 4.328425 24 C 2.458212 6.738652 8.669590 5.389350 5.516017 25 C 6.440657 1.321881 1.355367 11.802747 4.085095 26 C 3.736029 7.974210 9.821096 4.831787 6.818847 27 C 2.841324 6.461824 8.566262 4.832351 5.546933 28 C 4.873836 8.820936 10.747540 3.509322 7.912113 29 C 4.223923 7.475589 9.609734 3.509798 6.841111 30 C 5.069632 8.599557 10.652056 2.595182 7.922620 31 C 6.470774 9.730555 11.798688 1.159994 9.244110 32 H 3.327954 4.961085 5.978850 10.940138 2.140770 33 H 2.963769 2.720322 4.198873 9.368272 2.164689 34 H 3.990937 3.305021 3.917124 10.997712 2.197729 35 H 2.808480 5.334488 7.110448 9.347246 2.829883 36 H 4.068625 5.512474 6.830653 11.091689 2.771364 37 H 3.274907 6.411615 7.883752 10.194244 3.500358 38 H 3.769341 1.992564 4.082436 9.652674 1.934937 39 H 5.246978 3.539908 4.826348 11.463905 2.713413 40 H 7.577847 5.922699 5.388144 15.027283 4.725756 41 H 7.554739 5.218287 5.569455 13.929833 4.711380 42 H 6.375125 3.227736 2.152840 12.897085 3.924994 43 H 3.356722 7.350338 8.732371 7.730802 5.807820 44 H 7.161858 2.101113 2.150391 12.001357 4.924033 45 H 4.091026 8.430791 10.131120 5.633750 7.126068 46 H 2.472420 5.646783 7.817680 5.650006 4.744290 47 H 5.836497 9.801950 11.669106 3.492055 8.899989 48 H 4.856333 7.560129 9.748507 3.492530 7.154106 11 12 13 14 15 11 C 0.000000 12 C 2.549952 0.000000 13 C 2.526733 2.528195 0.000000 14 C 1.532136 3.910881 3.075504 0.000000 15 C 1.507527 2.900599 3.870915 2.495289 0.000000 16 C 3.166928 3.088416 1.393880 3.837868 4.492065 17 C 3.567077 3.638447 1.394856 3.628314 4.912648 18 C 3.672799 4.411653 5.890177 4.293282 2.217675 19 C 4.447754 4.387859 2.448947 4.860924 5.831810 20 C 4.744627 4.797998 2.438514 4.689399 6.168584 21 C 4.829825 2.528408 3.456497 6.032903 5.414089 22 C 3.915453 4.551108 6.181987 4.770533 2.436315 23 C 5.075477 5.073332 2.792495 5.193601 6.529355 24 C 4.941025 5.523499 7.021092 5.352733 3.585947 25 C 5.612447 3.475164 4.082937 6.531340 6.171746 26 C 6.160063 6.702991 8.326563 6.588506 4.722507 27 C 5.225892 5.710233 7.008924 5.442178 4.126442 28 C 7.353938 7.816643 9.424316 7.674069 5.972487 29 C 6.587276 6.980607 8.277406 6.710054 5.511138 30 C 7.538321 7.938308 9.403769 7.727707 6.302806 31 C 8.919028 9.261950 10.705507 9.041702 7.719913 32 H 1.093371 2.820433 2.635096 2.149369 2.110277 33 H 2.842338 1.091645 3.462444 4.184171 2.624549 34 H 2.746434 1.088996 2.863212 4.224676 3.072447 35 H 2.167554 4.191448 3.541420 1.090543 2.755663 36 H 2.171112 4.245562 2.704417 1.092565 3.447501 37 H 2.163678 4.706005 4.018121 1.092475 2.726221 38 H 3.224464 2.424200 2.713725 3.780741 3.754788 39 H 3.754708 3.880179 2.130420 3.633908 4.938894 40 H 5.160627 5.068031 3.424288 5.641447 6.474482 41 H 5.625695 5.705988 3.422494 5.392183 7.024256 42 H 4.988009 2.864175 3.752824 6.272113 5.569199 43 H 4.950303 5.421709 7.181545 5.813784 3.495952 44 H 6.467585 4.458276 4.880943 7.254655 7.021129 45 H 6.338585 6.920688 8.607365 6.861712 4.845982 46 H 4.582917 5.063067 6.147843 4.727724 3.726436 47 H 8.289256 8.742362 10.415589 8.629934 6.866059 48 H 7.054439 7.380127 8.513201 7.064606 6.144322 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630578 6.796730 0.000000 19 C 1.383876 2.783047 7.992323 0.000000 20 C 2.756207 1.390711 8.135580 2.424630 0.000000 21 C 3.512480 4.146600 6.839081 4.231953 4.779744 22 C 6.655557 7.280641 1.367522 8.010985 8.550811 23 C 2.364906 2.384078 8.635287 1.385956 1.384979 24 C 7.900569 7.769801 1.475706 9.254089 9.142627 25 C 4.684739 4.172477 7.311577 5.296289 4.835428 26 C 9.124135 9.134333 2.510016 10.489413 10.501566 27 C 8.073763 7.529238 2.484020 9.380231 8.907345 28 C 10.313431 10.123095 3.780481 11.671400 11.503191 29 C 9.392554 8.694772 3.763649 10.680800 10.061226 30 C 10.435029 9.928215 4.269691 11.759749 11.305433 31 C 11.782769 11.147594 5.704856 13.092472 12.514347 32 H 2.751585 3.851154 4.310074 3.981697 4.821362 33 H 4.138258 4.472308 3.619778 5.461314 5.724280 34 H 2.923693 4.160053 4.698896 4.202665 5.157637 35 H 4.564218 3.833969 4.110186 5.586073 4.990051 36 H 3.375583 3.006614 5.356549 4.162530 3.855332 37 H 4.557308 4.631853 4.321554 5.525770 5.585576 38 H 3.997530 2.872438 4.913026 5.045559 4.186807 39 H 3.350793 1.082976 6.587408 3.865988 2.145368 40 H 2.151578 3.865431 8.647420 1.082439 3.409962 41 H 3.839249 2.163296 8.902043 3.399862 1.083114 42 H 3.413647 4.633173 7.090652 4.060197 5.146682 43 H 7.572839 8.317703 2.212357 8.918006 9.575037 44 H 5.569235 4.711561 8.037464 6.064342 5.265733 45 H 9.262051 9.535416 2.740331 10.627941 10.875495 46 H 7.296824 6.558444 2.673267 8.561126 7.928192 47 H 11.252781 11.158096 4.654788 12.618406 12.535909 48 H 9.717888 8.765487 4.630816 10.952286 10.099626 21 22 23 24 25 21 C 0.000000 22 C 6.887872 0.000000 23 C 4.793614 8.844275 0.000000 24 C 7.843019 2.537894 9.783418 0.000000 25 C 2.091302 7.715983 5.337988 8.015634 0.000000 26 C 8.968673 3.031573 11.090654 1.400532 9.218839 27 C 7.911942 3.763489 9.721624 1.400277 7.722753 28 C 9.999139 4.411671 12.189206 2.421704 10.037845 29 C 9.059729 4.946487 10.951974 2.422023 8.677994 30 C 10.041105 5.207944 12.127724 2.794169 9.793554 31 C 11.273115 6.619155 13.399423 4.229356 10.874144 32 H 4.832815 4.221081 4.846584 5.693974 5.970561 33 H 3.238918 3.841575 6.110563 4.617523 3.884471 34 H 2.644558 4.519315 5.146418 5.957460 4.136266 35 H 6.343400 4.880729 5.735097 4.918705 6.513516 36 H 6.020006 5.791754 4.337460 6.413384 6.495934 37 H 6.910646 4.656924 5.955679 5.393306 7.551988 38 H 3.704624 5.656165 5.087465 5.588680 3.184470 39 H 4.595815 7.261601 3.369158 7.389799 4.182902 40 H 4.722510 8.516177 2.161394 9.973705 6.026898 41 H 5.584122 9.420613 2.144260 9.811971 5.309188 42 H 1.080325 6.935687 4.875619 8.213711 3.150663 43 H 7.626869 1.079886 9.814521 2.942685 8.520537 44 H 3.135560 8.553038 5.901381 8.605654 1.080411 45 H 9.184334 2.744574 11.344317 2.162204 9.659270 46 H 7.222180 4.025524 8.807355 2.146584 6.913855 47 H 10.899261 5.074813 13.184720 3.404352 11.000366 48 H 9.327118 5.884776 11.093226 3.404990 8.707456 26 27 28 29 30 26 C 0.000000 27 C 2.413650 0.000000 28 C 1.385524 2.788415 0.000000 29 C 2.788809 1.385931 2.426251 0.000000 30 C 2.408161 2.407842 1.399901 1.399342 0.000000 31 C 3.719992 3.720276 2.453953 2.454143 1.435188 32 H 6.803833 6.149343 8.073744 7.527812 8.391049 33 H 5.757620 4.828481 6.832292 6.067086 6.965663 34 H 7.023606 6.362750 8.230894 7.672849 8.517577 35 H 6.212539 4.762375 7.163894 5.942934 7.048923 36 H 7.669864 6.423126 8.738938 7.661809 8.736596 37 H 6.492381 5.654490 7.606808 6.901108 7.786238 38 H 6.948143 5.177856 7.789835 6.254214 7.489465 39 H 8.782837 6.971221 9.663843 8.044086 9.336615 40 H 11.151013 10.207419 12.381735 11.535248 12.558784 41 H 11.193716 9.449249 12.122579 10.524505 11.819411 42 H 9.271041 8.448633 10.383696 9.654036 10.558351 43 H 2.929477 4.299345 4.257915 5.300056 5.282908 44 H 9.812606 8.162232 10.524323 8.998362 10.153162 45 H 1.084261 3.402117 2.131745 3.872906 3.385102 46 H 3.392282 1.083462 3.871823 2.146041 3.393304 47 H 2.146740 3.872361 1.083962 3.408218 2.157635 48 H 3.872865 2.147715 3.408187 1.084064 2.156860 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280066 3.311346 0.000000 34 H 9.881895 2.593476 1.778242 0.000000 35 H 8.298256 3.058453 4.283872 4.731137 0.000000 36 H 10.024297 2.492524 4.743992 4.530552 1.775877 37 H 9.105122 2.474395 4.898095 4.856659 1.774413 38 H 8.656490 4.034878 2.572649 3.479081 3.481523 39 H 10.487020 4.307111 4.508482 4.617186 3.520143 40 H 13.918221 4.511692 6.141433 4.678061 6.461558 41 H 12.964764 5.797376 6.571411 6.157435 5.546025 42 H 11.838600 4.756533 3.632029 2.540630 6.742293 43 H 6.622830 5.156400 4.671910 5.293541 5.938840 44 H 11.138575 6.907610 4.774741 5.187933 7.120379 45 H 4.583629 6.828211 6.012221 7.076458 6.644835 46 H 4.597345 5.589863 4.283535 5.827804 3.960783 47 H 2.675821 8.947573 7.746822 9.088887 8.163976 48 H 2.675814 8.059981 6.517873 8.175921 6.188208 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980286 4.815721 0.000000 39 H 3.152884 4.691659 2.393585 0.000000 40 H 4.970265 6.179280 6.023025 4.948349 0.000000 41 H 4.520372 6.286984 4.733739 2.493923 4.298076 42 H 6.246008 7.043021 4.521995 5.253900 4.319141 43 H 6.830326 5.623543 6.644638 8.319421 9.355923 44 H 7.183702 8.308133 3.708335 4.557535 6.825881 45 H 7.949766 6.655084 7.500060 9.294561 11.201773 46 H 5.631674 5.100067 4.219331 5.944371 9.440622 47 H 9.706852 8.492765 8.836081 10.724676 13.291480 48 H 7.932236 7.348809 6.309645 8.009345 11.864020 41 42 43 44 45 41 H 0.000000 42 H 6.041789 0.000000 43 H 10.463811 7.606727 0.000000 44 H 5.539857 4.166585 9.360572 0.000000 45 H 11.637241 9.364806 2.295274 10.334766 0.000000 46 H 8.426123 7.828113 4.765991 7.323260 4.294927 47 H 13.175594 11.237219 4.714673 11.497098 2.454814 48 H 10.460065 10.014990 6.315984 8.904617 4.956933 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478149 4.303253 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833671 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9147214448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8726053606 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000010 -0.000007 0.000005 Rot= 1.000000 0.000004 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1382 815. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 815 242. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002665 0.000001868 -0.000004815 2 9 0.000000122 -0.000001457 -0.000003671 3 9 0.000002597 0.000002200 0.000002209 4 8 0.000006154 0.000000133 0.000000913 5 7 0.000006603 -0.000000295 0.000003452 6 7 0.000004519 0.000003401 -0.000000715 7 7 0.000006461 0.000003293 0.000001329 8 7 0.000004915 0.000002439 0.000011478 9 7 0.000000391 0.000004173 -0.000001547 10 6 -0.000000453 -0.000000466 -0.000000289 11 6 0.000001370 -0.000002969 -0.000001119 12 6 -0.000000971 0.000002305 0.000003395 13 6 -0.000001116 0.000002088 -0.000010250 14 6 -0.000000385 -0.000001237 -0.000007346 15 6 -0.000002822 -0.000006409 0.000004485 16 6 -0.000007793 -0.000003944 0.000008802 17 6 0.000001707 0.000002679 0.000004424 18 6 -0.000007623 -0.000000779 -0.000006038 19 6 0.000008949 0.000000570 0.000006667 20 6 -0.000004115 0.000001678 0.000002622 21 6 -0.000007894 -0.000002449 -0.000001726 22 6 0.000004844 -0.000006306 0.000000135 23 6 -0.000003716 0.000003417 -0.000009318 24 6 0.000003035 -0.000000588 0.000000715 25 6 -0.000009047 -0.000007186 0.000008863 26 6 0.000003690 -0.000001764 -0.000000917 27 6 -0.000000259 0.000003828 -0.000007859 28 6 -0.000001581 -0.000003211 0.000003640 29 6 -0.000001385 0.000000588 0.000001461 30 6 0.000000738 0.000004252 -0.000006608 31 6 -0.000003168 -0.000003238 0.000002334 32 1 0.000001592 0.000000043 -0.000002999 33 1 0.000000742 -0.000002743 0.000002306 34 1 -0.000000169 -0.000002483 0.000000657 35 1 -0.000000366 0.000002356 -0.000001938 36 1 0.000000002 0.000002461 -0.000002528 37 1 -0.000001258 0.000001389 -0.000003731 38 1 -0.000002555 0.000003087 0.000001047 39 1 -0.000000459 0.000002627 0.000001035 40 1 -0.000001466 -0.000001573 -0.000000899 41 1 -0.000001461 0.000004232 0.000000513 42 1 0.000000694 -0.000000942 0.000004170 43 1 0.000001580 -0.000005108 -0.000002899 44 1 0.000001350 0.000000767 0.000006485 45 1 -0.000000004 -0.000003220 -0.000003242 46 1 0.000000672 0.000001117 0.000000593 47 1 0.000000713 -0.000001818 -0.000002318 48 1 -0.000000710 0.000003194 -0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011478 RMS 0.000003793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006545 RMS 0.000001686 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.91D-09 DEPred=-4.13D-09 R= 7.06D-01 Trust test= 7.06D-01 RLast= 1.19D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00120 0.00326 0.00352 0.00542 0.00715 Eigenvalues --- 0.00758 0.00932 0.01298 0.01451 0.01499 Eigenvalues --- 0.01759 0.01817 0.01836 0.02088 0.02100 Eigenvalues --- 0.02147 0.02152 0.02159 0.02167 0.02189 Eigenvalues --- 0.02196 0.02207 0.02215 0.02217 0.02223 Eigenvalues --- 0.02247 0.02253 0.02276 0.02286 0.02299 Eigenvalues --- 0.02438 0.02474 0.02508 0.02720 0.03817 Eigenvalues --- 0.04432 0.04918 0.05131 0.05352 0.05536 Eigenvalues --- 0.05612 0.05691 0.06024 0.06527 0.06700 Eigenvalues --- 0.07365 0.07810 0.08409 0.09321 0.12789 Eigenvalues --- 0.14734 0.15636 0.15909 0.15984 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16018 Eigenvalues --- 0.16025 0.16094 0.16197 0.16321 0.16987 Eigenvalues --- 0.17654 0.19242 0.20210 0.21952 0.22356 Eigenvalues --- 0.22740 0.22970 0.23509 0.23869 0.24094 Eigenvalues --- 0.24356 0.24665 0.24751 0.25008 0.25080 Eigenvalues --- 0.25099 0.25242 0.25875 0.26125 0.27205 Eigenvalues --- 0.27609 0.28834 0.28991 0.29889 0.31099 Eigenvalues --- 0.31664 0.32594 0.33360 0.33940 0.34508 Eigenvalues --- 0.34540 0.34636 0.34715 0.34893 0.35187 Eigenvalues --- 0.35426 0.35493 0.35499 0.35596 0.35661 Eigenvalues --- 0.35691 0.35836 0.35897 0.36012 0.36062 Eigenvalues --- 0.36792 0.39676 0.40676 0.41969 0.42624 Eigenvalues --- 0.43102 0.43387 0.44810 0.45770 0.46647 Eigenvalues --- 0.46726 0.46966 0.47627 0.47679 0.47854 Eigenvalues --- 0.48513 0.48982 0.49610 0.51137 0.52366 Eigenvalues --- 0.52767 0.53500 0.55223 0.56904 0.61461 Eigenvalues --- 0.63719 0.67755 1.29195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.39960823D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95444 0.04556 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29767 -0.00000 0.00000 -0.00002 -0.00002 3.29766 R2 3.24193 0.00000 -0.00000 0.00001 0.00001 3.24193 R3 2.55538 -0.00000 0.00000 -0.00001 -0.00001 2.55538 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65834 0.00000 -0.00000 0.00001 0.00001 2.65835 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55767 -0.00000 -0.00000 0.00001 0.00001 2.55768 R8 2.73940 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53314 0.00000 0.00000 0.00000 0.00000 2.53314 R10 2.45177 0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60649 -0.00000 0.00000 -0.00001 -0.00001 2.60648 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50127 -0.00001 0.00000 -0.00001 -0.00001 2.50127 R14 2.56127 -0.00000 0.00000 -0.00001 -0.00001 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94489 R17 2.92716 0.00000 -0.00000 0.00001 0.00001 2.92717 R18 2.90268 0.00000 -0.00000 0.00001 0.00001 2.90269 R19 2.89532 0.00000 -0.00000 0.00001 0.00001 2.89532 R20 2.84881 -0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63405 0.00001 -0.00000 0.00001 0.00001 2.63406 R25 2.63590 -0.00000 0.00000 -0.00001 -0.00001 2.63589 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61515 -0.00001 -0.00000 -0.00001 -0.00001 2.61514 R30 2.62806 0.00000 -0.00000 0.00001 0.00001 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58424 0.00000 -0.00000 0.00000 0.00000 2.58424 R33 2.78868 0.00000 0.00000 0.00001 0.00001 2.78869 R34 2.61908 0.00001 0.00000 0.00001 0.00001 2.61908 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00001 -0.00001 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64614 0.00000 0.00000 0.00000 0.00000 2.64614 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 0.00000 -0.00001 -0.00001 2.61826 R44 2.04896 -0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04745 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64543 0.00000 0.00000 0.00001 0.00001 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87495 -0.00000 -0.00000 -0.00000 -0.00000 1.87495 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26773 -0.00000 0.00000 -0.00001 -0.00001 2.26772 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79220 -0.00000 -0.00000 -0.00001 -0.00001 1.79220 A8 1.79124 -0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87560 -0.00000 0.00000 -0.00001 -0.00001 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00002 0.00002 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 -0.00000 0.00001 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00001 -0.00001 1.92108 A15 1.94511 -0.00000 0.00000 -0.00001 -0.00001 1.94510 A16 1.96072 -0.00000 0.00000 -0.00001 -0.00001 1.96072 A17 1.85604 0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 -0.00000 0.00001 0.00001 1.92597 A19 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00001 0.00001 1.93204 A22 1.89677 0.00000 0.00000 0.00001 0.00001 1.89678 A23 1.87802 -0.00000 0.00000 -0.00001 -0.00001 1.87801 A24 1.90047 -0.00000 -0.00000 0.00000 0.00000 1.90047 A25 1.94868 -0.00000 0.00000 -0.00001 -0.00001 1.94867 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14468 -0.00000 0.00000 -0.00002 -0.00002 2.14466 A28 2.10706 0.00000 -0.00000 0.00001 0.00001 2.10707 A29 2.03143 0.00000 -0.00000 0.00001 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00001 -0.00001 1.92580 A31 1.92863 -0.00000 0.00000 -0.00001 -0.00001 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90016 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89797 0.00000 -0.00000 0.00001 0.00001 1.89798 A35 1.89215 0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11331 0.00000 -0.00000 0.00001 0.00001 2.11332 A38 2.18404 -0.00000 0.00000 -0.00001 -0.00001 2.18403 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04235 0.00000 -0.00000 0.00001 0.00001 2.04236 A41 2.15859 -0.00000 0.00000 -0.00001 -0.00001 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00376 0.00000 -0.00000 0.00000 0.00000 2.00376 A46 2.07387 0.00000 -0.00000 0.00001 0.00001 2.07387 A47 2.20547 -0.00000 0.00000 -0.00001 -0.00001 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11165 0.00000 0.00000 0.00001 0.00001 2.11166 A50 2.12502 -0.00000 -0.00000 -0.00001 -0.00001 2.12501 A51 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 A52 2.12001 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92754 0.00000 0.00000 -0.00000 -0.00000 1.92754 A55 2.14144 0.00000 -0.00000 0.00001 0.00001 2.14145 A56 2.21418 -0.00000 0.00000 -0.00001 -0.00001 2.21417 A57 1.92097 -0.00000 0.00000 -0.00001 -0.00001 1.92096 A58 2.11085 0.00000 -0.00000 0.00001 0.00001 2.11085 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06826 -0.00000 0.00000 -0.00001 -0.00001 2.06825 A61 2.08396 0.00000 0.00000 0.00000 0.00000 2.08396 A62 2.13096 0.00000 -0.00000 0.00000 0.00000 2.13097 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08478 A65 2.07749 0.00000 -0.00000 0.00000 0.00000 2.07749 A66 2.00260 0.00001 0.00000 0.00000 0.00001 2.00261 A67 2.12369 -0.00000 -0.00000 -0.00001 -0.00001 2.12368 A68 2.15688 -0.00000 -0.00000 0.00001 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00001 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09793 0.00000 -0.00000 0.00001 0.00001 2.09794 A75 2.08852 -0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09901 0.00000 -0.00000 0.00000 0.00000 2.09901 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09730 A82 2.09246 -0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14153 0.00000 -0.00000 0.00002 0.00002 3.14154 A85 3.14105 -0.00000 -0.00000 -0.00003 -0.00003 3.14102 D1 0.00693 -0.00000 -0.00000 -0.00005 -0.00006 0.00688 D2 3.13896 -0.00000 -0.00000 -0.00001 -0.00001 3.13894 D3 -0.00534 0.00000 0.00000 0.00005 0.00005 -0.00529 D4 3.12246 0.00000 0.00000 0.00002 0.00003 3.12249 D5 -2.84302 -0.00000 -0.00001 -0.00006 -0.00006 -2.84308 D6 -0.75726 -0.00000 -0.00001 -0.00006 -0.00007 -0.75733 D7 1.35593 -0.00000 -0.00001 -0.00007 -0.00007 1.35586 D8 3.03757 -0.00000 0.00001 -0.00006 -0.00006 3.03751 D9 0.00982 -0.00000 -0.00000 0.00001 0.00001 0.00983 D10 -1.02802 0.00000 0.00000 0.00004 0.00004 -1.02798 D11 1.05834 0.00000 0.00000 0.00005 0.00005 1.05839 D12 3.12145 0.00000 0.00000 0.00005 0.00005 3.12151 D13 1.97346 -0.00000 0.00001 -0.00006 -0.00004 1.97342 D14 -2.22337 -0.00000 0.00001 -0.00005 -0.00003 -2.22340 D15 -0.16025 -0.00000 0.00001 -0.00005 -0.00003 -0.16028 D16 -0.01595 -0.00000 -0.00000 -0.00006 -0.00006 -0.01601 D17 3.13210 0.00000 -0.00000 0.00002 0.00002 3.13213 D18 -3.02912 -0.00000 -0.00001 0.00003 0.00002 -3.02910 D19 0.11893 0.00000 -0.00001 0.00011 0.00010 0.11903 D20 -0.00641 0.00000 0.00000 0.00004 0.00004 -0.00637 D21 -3.13799 0.00000 0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00001 -0.00001 -3.12642 D24 -0.00079 0.00000 0.00000 0.00003 0.00004 -0.00075 D25 3.13554 -0.00000 -0.00000 -0.00002 -0.00002 3.13552 D26 0.01430 0.00000 0.00000 0.00007 0.00008 0.01438 D27 -3.13409 0.00000 0.00000 -0.00001 -0.00001 -3.13409 D28 -0.00837 -0.00000 -0.00000 -0.00007 -0.00007 -0.00844 D29 3.13860 -0.00000 -0.00000 -0.00001 -0.00001 3.13859 D30 -0.92118 -0.00000 -0.00000 -0.00001 -0.00001 -0.92120 D31 1.25050 -0.00000 -0.00000 -0.00001 -0.00001 1.25049 D32 -2.98702 -0.00000 -0.00000 -0.00001 -0.00002 -2.98704 D33 -2.99201 -0.00000 -0.00000 -0.00000 -0.00000 -2.99201 D34 -0.82032 0.00000 -0.00000 0.00000 0.00000 -0.82032 D35 1.22534 -0.00000 -0.00000 -0.00000 -0.00000 1.22534 D36 1.17483 0.00000 -0.00000 0.00001 0.00000 1.17483 D37 -2.93667 0.00000 -0.00000 0.00001 0.00001 -2.93666 D38 -0.89101 0.00000 -0.00000 0.00000 0.00000 -0.89101 D39 1.23009 0.00000 0.00000 0.00002 0.00002 1.23011 D40 -0.85403 0.00000 0.00000 -0.00000 0.00000 -0.85403 D41 -2.96124 0.00000 0.00000 0.00000 0.00000 -2.96123 D42 -2.99828 0.00000 0.00000 0.00000 0.00001 -2.99827 D43 1.20078 -0.00000 0.00000 -0.00002 -0.00001 1.20076 D44 -0.90643 -0.00000 0.00000 -0.00001 -0.00001 -0.90644 D45 -0.88808 0.00000 0.00000 0.00000 0.00001 -0.88807 D46 -2.97221 -0.00000 0.00000 -0.00001 -0.00001 -2.97222 D47 1.20377 -0.00000 0.00000 -0.00001 -0.00001 1.20376 D48 -3.07161 0.00000 0.00000 0.00001 0.00001 -3.07160 D49 0.06356 -0.00000 0.00001 -0.00002 -0.00002 0.06354 D50 1.14871 0.00000 0.00000 0.00000 0.00001 1.14872 D51 -1.99931 -0.00000 0.00001 -0.00002 -0.00002 -1.99933 D52 -0.96998 0.00000 0.00000 0.00001 0.00001 -0.96997 D53 2.16518 0.00000 0.00001 -0.00002 -0.00002 2.16517 D54 1.11843 -0.00000 -0.00000 0.00007 0.00007 1.11850 D55 -0.98395 -0.00000 -0.00000 0.00007 0.00007 -0.98388 D56 -3.07164 0.00000 -0.00000 0.00007 0.00007 -3.07156 D57 -1.07267 0.00000 -0.00000 0.00008 0.00007 -1.07260 D58 3.10814 0.00000 -0.00000 0.00008 0.00008 3.10821 D59 1.02045 0.00000 -0.00000 0.00008 0.00008 1.02052 D60 -3.12427 -0.00000 -0.00000 0.00007 0.00007 -3.12420 D61 1.05653 -0.00000 -0.00000 0.00007 0.00007 1.05661 D62 -1.03116 0.00000 -0.00000 0.00007 0.00007 -1.03108 D63 1.93001 -0.00000 -0.00000 -0.00003 -0.00003 1.92998 D64 -1.22229 0.00000 -0.00000 0.00002 0.00002 -1.22227 D65 -2.17094 -0.00000 -0.00000 -0.00003 -0.00004 -2.17098 D66 0.95994 0.00000 -0.00000 0.00001 0.00001 0.95996 D67 -0.10475 -0.00000 -0.00000 -0.00003 -0.00003 -0.10477 D68 3.02614 0.00000 -0.00000 0.00002 0.00002 3.02616 D69 -0.00451 -0.00000 0.00000 -0.00003 -0.00003 -0.00453 D70 3.13091 -0.00000 0.00000 -0.00004 -0.00003 3.13088 D71 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D72 -0.00451 -0.00000 -0.00000 -0.00001 -0.00001 -0.00452 D73 -3.13281 0.00000 -0.00000 0.00003 0.00003 -3.13278 D74 0.01621 0.00000 -0.00000 0.00004 0.00004 0.01624 D75 0.00275 0.00000 0.00000 0.00001 0.00001 0.00276 D76 -3.13141 0.00000 -0.00000 0.00001 0.00001 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00001 -0.00001 -0.00164 D79 0.00287 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00001 -0.00000 3.13450 D84 -0.00673 -0.00000 0.00000 -0.00001 -0.00001 -0.00674 D85 0.00305 -0.00000 -0.00000 -0.00004 -0.00004 0.00301 D86 -3.12333 -0.00000 -0.00000 -0.00001 -0.00001 -3.12334 D87 3.13049 -0.00000 -0.00000 -0.00003 -0.00003 3.13046 D88 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D89 -2.92635 0.00000 -0.00002 -0.00002 -0.00004 -2.92639 D90 0.21686 0.00000 -0.00002 -0.00001 -0.00003 0.21684 D91 0.22991 -0.00000 -0.00002 -0.00003 -0.00005 0.22986 D92 -2.91006 -0.00000 -0.00002 -0.00002 -0.00004 -2.91010 D93 -3.14125 -0.00000 -0.00000 0.00001 0.00001 -3.14124 D94 0.00067 0.00000 -0.00000 0.00001 0.00001 0.00068 D95 -0.00121 0.00000 -0.00000 0.00001 0.00001 -0.00120 D96 3.14072 0.00000 0.00000 0.00001 0.00001 3.14072 D97 3.13966 -0.00000 0.00000 -0.00001 -0.00001 3.13965 D98 -0.00226 -0.00000 0.00000 -0.00001 -0.00001 -0.00227 D99 -0.00229 0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13898 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13067 0.00000 -0.00000 0.00002 0.00002 -3.13065 D102 0.02400 0.00000 -0.00000 0.00002 0.00002 0.02402 D103 0.00931 0.00000 -0.00000 0.00000 0.00000 0.00931 D104 -3.11921 0.00000 -0.00000 0.00000 0.00000 -3.11921 D105 3.13284 -0.00000 0.00000 -0.00002 -0.00002 3.13282 D106 -0.00619 -0.00000 0.00000 -0.00002 -0.00002 -0.00621 D107 -0.00717 -0.00000 0.00000 -0.00000 -0.00000 -0.00717 D108 3.13698 -0.00000 0.00000 -0.00000 -0.00000 3.13698 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12350 D112 -0.01140 -0.00000 0.00000 -0.00000 -0.00000 -0.01140 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13983 -0.00000 0.00000 -0.00001 -0.00001 -3.13984 D119 3.13382 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D120 -0.00492 -0.00000 0.00000 -0.00001 -0.00001 -0.00493 D121 0.00320 0.00000 -0.00000 0.00001 0.00001 0.00320 D122 -3.14125 0.00000 -0.00000 0.00001 0.00001 -3.14124 D123 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14041 D124 -0.00167 0.00000 0.00000 0.00001 0.00001 -0.00166 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.069905D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763197 -1.701259 2.596190 2 9 0 -3.549675 -1.000094 1.766462 3 9 0 -6.991865 -0.956952 -1.399031 4 8 0 -0.814847 0.236527 -1.265602 5 7 0 -2.119251 2.019131 0.700697 6 7 0 1.555781 -1.052670 0.249851 7 7 0 -1.848893 2.725789 -0.421536 8 7 0 -3.658701 3.572265 0.623506 9 7 0 8.633200 0.990205 -1.670530 10 6 0 -1.514179 -0.222364 -0.134558 11 6 0 -0.878718 -1.580836 0.288839 12 6 0 -1.367276 0.817503 1.004071 13 6 0 -2.998779 -0.433049 -0.467696 14 6 0 -0.818974 -2.561847 -0.886533 15 6 0 0.489509 -1.408369 0.897812 16 6 0 -3.943040 -0.806250 0.487298 17 6 0 -3.470943 -0.247399 -1.767005 18 6 0 2.659039 -0.984240 1.074823 19 6 0 -5.286135 -0.988593 0.208105 20 6 0 -4.810093 -0.419724 -2.100273 21 6 0 -3.203835 2.529808 1.300507 22 6 0 2.417597 -1.300332 2.383223 23 6 0 -5.695400 -0.787419 -1.100679 24 6 0 3.954090 -0.573978 0.498414 25 6 0 -2.799160 3.644683 -0.421939 26 6 0 5.152265 -0.726479 1.207365 27 6 0 3.990549 -0.017114 -0.785858 28 6 0 6.357702 -0.323808 0.655598 29 6 0 5.190588 0.387058 -1.349198 30 6 0 6.379786 0.236080 -0.627277 31 6 0 7.625989 0.652866 -1.204361 32 1 0 -1.530185 -1.997633 1.061709 33 1 0 -0.313134 1.081593 1.107652 34 1 0 -1.735366 0.429356 1.952629 35 1 0 -0.160424 -2.178839 -1.666852 36 1 0 -1.815148 -2.714700 -1.308401 37 1 0 -0.436342 -3.527040 -0.546687 38 1 0 -1.012696 1.183345 -1.366015 39 1 0 -2.758158 0.033531 -2.532416 40 1 0 -5.983011 -1.275162 0.985227 41 1 0 -5.164006 -0.273171 -3.113389 42 1 0 -3.613259 2.120689 2.212701 43 1 0 3.102508 -1.307145 3.218091 44 1 0 -2.866704 4.390686 -1.200530 45 1 0 5.152767 -1.174009 2.194958 46 1 0 3.064280 0.096978 -1.336219 47 1 0 7.280691 -0.446678 1.210548 48 1 0 5.210257 0.819877 -2.342918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447578 0.000000 3 F 8.755385 4.676631 0.000000 4 O 4.599856 4.266372 6.292674 0.000000 5 N 5.073727 3.506806 6.083444 2.957276 0.000000 6 N 2.560111 5.326215 8.705758 3.094915 4.810934 7 N 5.960574 4.643512 6.400643 2.824557 1.353465 8 N 7.159240 4.714308 5.976156 4.773194 2.188170 9 N 9.348039 12.813925 15.748263 9.486706 11.058780 10 C 3.851046 2.891711 5.669528 1.406736 2.467401 11 C 2.834477 3.107192 6.372495 2.392316 3.829923 12 C 3.663048 2.940708 6.368641 2.407099 1.449625 13 C 5.014800 2.369913 4.133593 2.419617 2.855153 14 C 3.920873 4.115117 6.398665 2.823935 5.019500 15 C 1.745044 4.151656 7.839019 3.014529 4.311872 16 C 5.234228 1.352248 3.588353 3.734385 3.369647 17 C 6.251330 3.613605 3.610507 2.745985 3.613002 18 C 2.534343 6.247140 9.962963 4.362997 5.656171 19 C 6.542573 2.333217 2.343801 4.864684 4.395248 20 C 7.400045 4.108178 2.353822 4.133925 4.586293 21 C 5.942900 3.577279 5.813275 4.189429 1.340479 22 C 1.715558 6.006570 10.146986 5.111218 5.867940 23 C 7.497694 3.587459 1.341110 4.989535 4.889839 24 C 3.981611 7.622075 11.115795 5.148925 6.606861 25 C 7.097787 5.189058 6.301470 4.032963 2.089260 26 C 4.705629 8.724175 12.422814 6.530648 7.789097 27 C 4.968943 8.020945 11.039596 4.835939 6.609523 28 C 6.079618 9.992372 13.521586 7.446505 8.794892 29 C 6.287205 9.382096 12.256468 6.007903 7.765274 30 C 6.759445 10.288455 13.446931 7.222894 8.785011 31 C 8.190483 11.681333 14.707517 8.451320 10.023255 32 H 2.775261 2.360106 6.080148 3.304475 4.075748 33 H 3.334442 3.904184 7.419203 2.568693 2.075247 34 H 3.346118 2.317262 6.386412 3.352842 2.059633 35 H 4.388017 4.966298 6.945020 2.534415 5.202427 36 H 4.787563 3.924696 5.467750 3.116436 5.151515 37 H 3.827538 4.629143 7.092723 3.850265 5.928589 38 H 5.212850 4.584330 6.350781 0.972467 2.488835 39 H 6.458486 4.491685 4.493316 2.328623 3.847575 40 H 6.948962 2.570430 2.608397 5.836210 5.085466 41 H 8.352872 5.191092 2.597623 4.752820 5.391886 42 H 5.823033 3.153166 5.825072 4.845592 2.128034 43 H 2.452439 6.815647 11.105710 6.150779 6.683424 44 H 8.043822 6.191123 6.756744 4.633723 3.130116 45 H 4.439291 8.714720 12.667120 7.041128 8.081534 46 H 4.898212 7.387462 10.111417 3.882278 5.891748 47 H 6.780244 10.858736 14.518131 8.493280 9.731345 48 H 7.108253 9.845593 12.366884 6.148397 8.026425 6 7 8 9 10 6 N 0.000000 7 N 5.130236 0.000000 8 N 6.980005 2.254781 0.000000 9 N 7.612559 10.697968 12.767947 0.000000 10 C 3.203410 2.980939 4.424121 10.334352 0.000000 11 C 2.491439 4.471342 5.864704 10.046192 1.558371 12 C 3.551149 2.430199 3.603356 10.353398 1.548993 13 C 4.652185 3.361938 4.203422 11.780297 1.536036 14 C 3.034543 5.407037 6.926153 10.127948 2.553812 15 C 1.297425 4.929510 6.487650 8.869569 2.546990 16 C 5.509459 4.205560 4.389851 12.885856 2.574295 17 C 5.475776 3.644335 4.509948 12.167631 2.548418 18 C 1.379289 6.027011 7.802517 6.864838 4.411214 19 C 6.842344 5.099776 4.860301 14.184245 3.864218 20 C 6.815282 4.634772 4.967962 13.523858 3.842660 21 C 6.049130 2.199934 1.323613 12.300929 3.533950 22 C 2.314161 6.502251 7.984999 7.766157 4.791670 23 C 7.380645 5.253521 5.111536 14.449687 4.328427 24 C 2.458214 6.738649 8.669577 5.389347 5.516000 25 C 6.440647 1.321882 1.355363 11.802716 4.085073 26 C 3.736031 7.974189 9.821060 4.831790 6.818824 27 C 2.841331 6.461836 8.566269 4.832344 5.546922 28 C 4.873840 8.820911 10.747500 3.509330 7.912088 29 C 4.223931 7.475595 9.609736 3.509789 6.841100 30 C 5.069640 8.599543 10.652033 2.595180 7.922602 31 C 6.470781 9.730530 11.798654 1.159993 9.244089 32 H 3.327951 4.961080 5.978826 10.940143 2.140769 33 H 2.963738 2.720359 4.198889 9.368219 2.164694 34 H 3.990928 3.305020 3.917099 10.997682 2.197729 35 H 2.808446 5.334521 7.110476 9.347229 2.829906 36 H 4.068618 5.512403 6.830584 11.091683 2.771321 37 H 3.274986 6.411617 7.883723 10.194367 3.500352 38 H 3.769332 1.992586 4.082459 9.652634 1.934939 39 H 5.246991 3.539891 4.826330 11.463905 2.713427 40 H 7.577840 5.922628 5.388024 15.027260 4.725755 41 H 7.554769 5.218219 5.569354 13.929855 4.711396 42 H 6.375105 3.227745 2.152831 12.897024 3.925005 43 H 3.356720 7.350362 8.732380 7.730782 5.807822 44 H 7.161851 2.101107 2.150391 12.001332 4.924008 45 H 4.091023 8.430760 10.131068 5.633758 7.126039 46 H 2.472423 5.646819 7.817712 5.650000 4.744286 47 H 5.836502 9.801916 11.669054 3.492066 8.899964 48 H 4.856344 7.560146 9.748524 3.492515 7.154100 11 12 13 14 15 11 C 0.000000 12 C 2.549956 0.000000 13 C 2.526740 2.528197 0.000000 14 C 1.532140 3.910885 3.075509 0.000000 15 C 1.507527 2.900594 3.870919 2.495301 0.000000 16 C 3.166929 3.088396 1.393887 3.837880 4.492055 17 C 3.567096 3.638446 1.394851 3.628338 4.912665 18 C 3.672795 4.411632 5.890168 4.293290 2.217675 19 C 4.447763 4.387824 2.448945 4.860955 5.831807 20 C 4.744655 4.797986 2.438513 4.689444 6.168607 21 C 4.829807 2.528401 3.456459 6.032881 5.414073 22 C 3.915460 4.551104 6.181994 4.770548 2.436318 23 C 5.075499 5.073303 2.792491 5.193647 6.529367 24 C 4.941025 5.523481 7.021084 5.352742 3.585952 25 C 5.612428 3.475161 4.082871 6.531309 6.171743 26 C 6.160063 6.702957 8.326551 6.588527 4.722509 27 C 5.225893 5.710229 7.008918 5.442179 4.126453 28 C 7.353938 7.816605 9.424302 7.674091 5.972490 29 C 6.587280 6.980597 8.277400 6.710063 5.511149 30 C 7.538324 7.938282 9.403759 7.727726 6.302815 31 C 8.919032 9.261917 10.705494 9.041726 7.719921 32 H 1.093370 2.820435 2.635103 2.149374 2.110275 33 H 2.842336 1.091645 3.462449 4.184174 2.624534 34 H 2.746437 1.088996 2.863202 4.224679 3.072448 35 H 2.167552 4.191466 3.541471 1.090542 2.755638 36 H 2.171110 4.245535 2.704385 1.092564 3.447509 37 H 2.163680 4.706011 4.018097 1.092475 2.726270 38 H 3.224467 2.424226 2.713712 3.780727 3.754798 39 H 3.754724 3.880194 2.130414 3.633916 4.938915 40 H 5.160639 5.067998 3.424292 5.641482 6.474480 41 H 5.625730 5.705980 3.422493 5.392237 7.024289 42 H 4.988010 2.864178 3.752824 6.272114 5.569190 43 H 4.950311 5.421714 7.181557 5.813797 3.495955 44 H 6.467564 4.458272 4.880872 7.254620 7.021128 45 H 6.338581 6.920642 8.607348 6.861732 4.845976 46 H 4.582915 5.063082 6.147841 4.727709 3.726447 47 H 8.289259 8.742318 10.415574 8.629964 6.866062 48 H 7.054444 7.380127 8.513199 7.064612 6.144337 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630559 6.796734 0.000000 19 C 1.383872 2.783048 7.992310 0.000000 20 C 2.756212 1.390715 8.135592 2.424631 0.000000 21 C 3.512408 4.146547 6.839061 4.231839 4.779655 22 C 6.655551 7.280657 1.367524 8.010981 8.550832 23 C 2.364908 2.384077 8.635288 1.385960 1.384974 24 C 7.900554 7.769807 1.475710 9.254078 9.142641 25 C 4.684653 4.172385 7.311577 5.296154 4.835293 26 C 9.124113 9.134337 2.510017 10.489396 10.501579 27 C 8.073753 7.529245 2.484025 9.380223 8.907361 28 C 10.313407 10.123097 3.780480 11.671381 11.503203 29 C 9.392543 8.694781 3.763652 10.680793 10.061244 30 C 10.435011 9.928221 4.269693 11.759736 11.305449 31 C 11.782749 11.147598 5.704857 13.092456 12.514362 32 H 2.751583 3.851167 4.310074 3.981703 4.821382 33 H 4.138238 4.472319 3.619745 5.461282 5.724280 34 H 2.923652 4.160036 4.698893 4.202607 5.157606 35 H 4.564268 3.834060 4.110137 5.586149 4.990166 36 H 3.375595 3.006584 5.356547 4.162570 3.855344 37 H 4.557275 4.631849 4.321633 5.525750 5.585584 38 H 3.997521 2.872420 4.913019 5.045538 4.186788 39 H 3.350798 1.082976 6.587416 3.865987 2.145373 40 H 2.151579 3.865432 8.647409 1.082440 3.409959 41 H 3.839255 2.163302 8.902065 3.399863 1.083114 42 H 3.413611 4.633158 7.090633 4.060118 5.146635 43 H 7.572838 8.317722 2.212359 8.918005 9.575060 44 H 5.569148 4.711458 8.037469 6.064202 5.265581 45 H 9.262022 9.535414 2.740327 10.627917 10.875501 46 H 7.296819 6.558453 2.673270 8.561123 7.928210 47 H 11.252756 11.158098 4.654789 12.618387 12.535921 48 H 9.717883 8.765499 4.630820 10.952284 10.099649 21 22 23 24 25 21 C 0.000000 22 C 6.887869 0.000000 23 C 4.793494 8.844285 0.000000 24 C 7.843005 2.537894 9.783420 0.000000 25 C 2.091298 7.716000 5.337829 8.015643 0.000000 26 C 8.968639 3.031560 11.090654 1.400532 9.218832 27 C 7.911946 3.763496 9.721629 1.400279 7.722781 28 C 9.999101 4.411656 12.189204 2.421702 10.037835 29 C 9.059727 4.946487 10.951981 2.422021 8.678019 30 C 10.041082 5.207937 12.127727 2.794168 9.793558 31 C 11.273082 6.619146 13.399424 4.229354 10.874139 32 H 4.832789 4.221092 4.846602 5.693977 5.970531 33 H 3.238931 3.841554 6.110542 4.617498 3.884508 34 H 2.644534 4.519329 5.146368 5.957460 4.136249 35 H 6.343415 4.880685 5.735203 4.918657 6.513535 36 H 6.019943 5.791775 4.337501 6.413375 6.495832 37 H 6.910611 4.656992 5.955679 5.393395 7.551959 38 H 3.704644 5.656178 5.087438 5.588671 3.184480 39 H 4.595794 7.261621 3.369156 7.389809 4.182848 40 H 4.722395 8.516175 2.161393 9.973696 6.026764 41 H 5.584034 9.420643 2.144255 9.811997 5.309047 42 H 1.080325 6.935682 4.875540 8.213695 3.150657 43 H 7.626880 1.079885 9.814533 2.942681 8.520569 44 H 3.135557 8.553059 5.901209 8.605669 1.080411 45 H 9.184285 2.744550 11.344311 2.162203 9.659248 46 H 7.222206 4.025534 8.807362 2.146584 6.913903 47 H 10.899213 5.074798 13.184718 3.404352 11.000347 48 H 9.327130 5.884780 11.093237 3.404989 8.707494 26 27 28 29 30 26 C 0.000000 27 C 2.413654 0.000000 28 C 1.385521 2.788418 0.000000 29 C 2.788808 1.385930 2.426251 0.000000 30 C 2.408161 2.407843 1.399904 1.399341 0.000000 31 C 3.719990 3.720275 2.453955 2.454142 1.435186 32 H 6.803837 6.149347 8.073747 7.527817 8.391054 33 H 5.757574 4.828480 6.832244 6.067079 6.965633 34 H 7.023591 6.362762 8.230874 7.672854 8.517568 35 H 6.212499 4.762329 7.163860 5.942900 7.048893 36 H 7.669872 6.423093 8.738943 7.661782 8.736587 37 H 6.492485 5.654568 7.606919 6.901198 7.786344 38 H 6.948126 5.177851 7.789814 6.254206 7.489448 39 H 8.782845 6.971232 9.663852 8.044100 9.336627 40 H 11.150998 10.207414 12.381717 11.535243 12.558772 41 H 11.193742 9.449277 12.122606 10.524537 11.819442 42 H 9.271002 8.448636 10.383650 9.654031 10.558322 43 H 2.929454 4.299350 4.257888 5.300051 5.282893 44 H 9.812605 8.162265 10.524321 8.998394 10.153174 45 H 1.084261 3.402120 2.131745 3.872906 3.385105 46 H 3.392283 1.083461 3.871825 2.146043 3.393306 47 H 2.146741 3.872364 1.083963 3.408217 2.157635 48 H 3.872866 2.147714 3.408188 1.084065 2.156858 31 32 33 34 35 31 C 0.000000 32 H 9.797743 0.000000 33 H 8.280029 3.311338 0.000000 34 H 9.881878 2.593475 1.778242 0.000000 35 H 8.298234 3.058452 4.283878 4.731148 0.000000 36 H 10.024290 2.492551 4.743964 4.530537 1.775878 37 H 9.105237 2.474372 4.898114 4.856656 1.774415 38 H 8.656467 4.034881 2.572697 3.479102 3.481544 39 H 10.487031 4.307119 4.508511 4.617186 3.520227 40 H 13.918206 4.511703 6.141400 4.678005 6.461630 41 H 12.964795 5.797402 6.571418 6.157407 5.546158 42 H 11.838560 4.756527 3.632035 2.540615 6.742324 43 H 6.622810 5.156414 4.671898 5.293567 5.938792 44 H 11.138578 6.907578 4.774780 5.187917 7.120398 45 H 4.583631 6.828210 6.012158 7.076431 6.644792 46 H 4.597346 5.589863 4.283561 5.827830 3.960729 47 H 2.675820 8.947578 7.746765 9.088861 8.163946 48 H 2.675812 8.059988 6.517881 8.175934 6.188180 36 37 38 39 40 36 H 0.000000 37 H 1.772346 0.000000 38 H 3.980201 4.815726 0.000000 39 H 3.152816 4.691654 2.393576 0.000000 40 H 4.970320 6.179260 6.023008 4.948349 0.000000 41 H 4.520387 6.287005 4.733723 2.493932 4.298070 42 H 6.245986 7.043001 4.522029 5.253909 4.319053 43 H 6.830349 5.623606 6.644657 8.319444 9.355926 44 H 7.183587 8.308102 3.708338 4.557467 6.825741 45 H 7.949785 6.655186 7.500038 9.294565 11.201750 46 H 5.631617 5.100119 4.219338 5.944384 9.440622 47 H 9.706869 8.492885 8.836058 10.724685 13.291461 48 H 7.932198 7.348892 6.309643 8.009363 11.864020 41 42 43 44 45 41 H 0.000000 42 H 6.041740 0.000000 43 H 10.463842 7.606732 0.000000 44 H 5.539692 4.166579 9.360608 0.000000 45 H 11.637261 9.364750 2.295232 10.334751 0.000000 46 H 8.426151 7.828139 4.766001 7.323313 4.294926 47 H 13.175622 11.237162 4.714642 11.497087 2.454819 48 H 10.460101 10.014999 6.315984 8.904663 4.956934 46 47 48 46 H 0.000000 47 H 4.955775 0.000000 48 H 2.478153 4.303252 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833717 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9196695498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8775532359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000003 0.000013 0.000006 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2445 949. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000634 -0.000003584 -0.000002248 2 9 -0.000000135 -0.000002113 -0.000001685 3 9 0.000002163 0.000002020 0.000001548 4 8 0.000000196 0.000001407 0.000000946 5 7 0.000003993 -0.000003801 0.000000001 6 7 0.000002966 0.000000172 -0.000003556 7 7 0.000002471 0.000000552 0.000003499 8 7 -0.000004289 -0.000001593 0.000005780 9 7 0.000001628 0.000003096 -0.000001802 10 6 0.000000349 0.000001672 -0.000000974 11 6 0.000000537 -0.000002764 -0.000000849 12 6 -0.000001354 0.000000331 0.000003176 13 6 0.000000847 0.000001904 -0.000003353 14 6 0.000000026 0.000000138 -0.000004315 15 6 -0.000002068 -0.000001295 0.000001019 16 6 -0.000004996 -0.000001870 0.000003056 17 6 0.000000644 0.000002009 0.000002383 18 6 -0.000003315 -0.000002480 -0.000003855 19 6 0.000006080 -0.000000037 0.000004719 20 6 -0.000001511 0.000002766 0.000001204 21 6 -0.000000301 0.000002770 0.000004300 22 6 0.000001058 -0.000002818 -0.000001032 23 6 -0.000003954 0.000002461 -0.000004973 24 6 0.000000934 0.000000122 -0.000000147 25 6 -0.000000495 -0.000000754 0.000009402 26 6 0.000001696 -0.000002514 -0.000000398 27 6 0.000000185 0.000001882 -0.000004004 28 6 0.000001083 -0.000002039 0.000001221 29 6 -0.000001767 0.000001893 -0.000001317 30 6 0.000000149 0.000001850 -0.000003281 31 6 -0.000003684 -0.000000842 0.000001775 32 1 0.000000944 -0.000000433 -0.000003042 33 1 0.000000037 -0.000001930 0.000001597 34 1 0.000000918 -0.000002657 0.000000920 35 1 -0.000000184 0.000002258 -0.000002893 36 1 0.000000191 0.000002079 -0.000002643 37 1 -0.000000793 0.000001106 -0.000003958 38 1 -0.000001814 0.000001222 0.000001997 39 1 -0.000000105 0.000003537 0.000000569 40 1 -0.000000902 -0.000001334 -0.000000669 41 1 -0.000000908 0.000004176 0.000000530 42 1 0.000001371 -0.000002513 0.000003455 43 1 0.000000758 -0.000004689 -0.000002322 44 1 0.000000422 0.000001032 0.000006406 45 1 0.000000453 -0.000002893 -0.000003611 46 1 0.000000251 0.000001561 -0.000000030 47 1 0.000000255 -0.000001953 -0.000002270 48 1 -0.000000670 0.000002891 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009402 RMS 0.000002484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003954 RMS 0.000000911 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.25D-09 DEPred=-2.07D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.76D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00147 0.00325 0.00345 0.00540 0.00718 Eigenvalues --- 0.00760 0.00918 0.01290 0.01335 0.01492 Eigenvalues --- 0.01700 0.01823 0.01840 0.02083 0.02100 Eigenvalues --- 0.02147 0.02152 0.02159 0.02187 0.02190 Eigenvalues --- 0.02199 0.02207 0.02215 0.02216 0.02220 Eigenvalues --- 0.02247 0.02254 0.02277 0.02286 0.02300 Eigenvalues --- 0.02440 0.02465 0.02510 0.02721 0.03833 Eigenvalues --- 0.04823 0.04918 0.05187 0.05514 0.05612 Eigenvalues --- 0.05688 0.05938 0.06148 0.06501 0.06761 Eigenvalues --- 0.07609 0.07824 0.08343 0.09306 0.12782 Eigenvalues --- 0.14636 0.15566 0.15919 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16018 Eigenvalues --- 0.16057 0.16089 0.16273 0.16286 0.17205 Eigenvalues --- 0.17715 0.19238 0.20438 0.21975 0.22294 Eigenvalues --- 0.22708 0.22853 0.23410 0.23857 0.24091 Eigenvalues --- 0.24428 0.24647 0.24736 0.25003 0.25105 Eigenvalues --- 0.25132 0.25252 0.25846 0.26156 0.27118 Eigenvalues --- 0.27722 0.28813 0.29212 0.30113 0.31460 Eigenvalues --- 0.31736 0.32825 0.33647 0.34012 0.34510 Eigenvalues --- 0.34538 0.34659 0.34673 0.34915 0.35087 Eigenvalues --- 0.35464 0.35496 0.35497 0.35596 0.35675 Eigenvalues --- 0.35710 0.35773 0.35994 0.36048 0.36147 Eigenvalues --- 0.36733 0.40007 0.40667 0.41970 0.42638 Eigenvalues --- 0.42937 0.43621 0.44397 0.45603 0.46460 Eigenvalues --- 0.46674 0.46813 0.47623 0.47716 0.47820 Eigenvalues --- 0.48538 0.49314 0.49439 0.49744 0.52628 Eigenvalues --- 0.52898 0.53726 0.55249 0.56733 0.61592 Eigenvalues --- 0.63373 0.66480 1.29777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.99709244D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47283347D-03 Quartic linear search produced a step of 0.09039. Iteration 1 RMS(Cart)= 0.00010515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00001 -0.00001 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53433 -0.00000 -0.00000 -0.00000 -0.00000 2.53433 R5 2.65835 -0.00000 0.00000 0.00000 0.00000 2.65835 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00001 2.73939 R9 2.53314 0.00000 0.00000 0.00000 0.00000 2.53314 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60648 -0.00000 -0.00000 -0.00001 -0.00001 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94489 0.00000 -0.00000 0.00001 0.00001 2.94490 R17 2.92717 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63406 0.00000 0.00000 0.00001 0.00001 2.63407 R25 2.63589 -0.00000 -0.00000 -0.00001 -0.00001 2.63588 R26 2.06083 0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61514 -0.00000 -0.00000 -0.00001 -0.00001 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58424 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61908 0.00000 0.00000 0.00001 0.00001 2.61909 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64614 0.00000 0.00000 0.00000 0.00001 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00001 0.00001 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56200 -0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87495 -0.00000 -0.00000 -0.00001 -0.00001 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26772 -0.00000 -0.00000 -0.00001 -0.00001 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79220 -0.00000 -0.00000 -0.00001 -0.00001 1.79219 A8 1.79124 -0.00000 0.00000 -0.00001 -0.00001 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92928 -0.00000 0.00000 -0.00001 -0.00001 1.92927 A12 1.92497 -0.00000 0.00000 0.00001 0.00001 1.92498 A13 1.91078 0.00000 0.00000 0.00001 0.00001 1.91079 A14 1.92108 0.00000 -0.00000 -0.00001 -0.00001 1.92107 A15 1.94510 0.00000 -0.00000 0.00000 -0.00000 1.94510 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00001 -0.00001 1.93203 A22 1.89678 0.00000 0.00000 0.00001 0.00001 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90047 0.00000 0.00000 -0.00000 -0.00000 1.90047 A25 1.94867 0.00000 -0.00000 0.00000 -0.00000 1.94867 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 -0.00000 -0.00000 2.14465 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92579 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00001 0.00001 2.11332 A38 2.18403 -0.00000 -0.00000 -0.00001 -0.00001 2.18403 A39 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15859 -0.00000 -0.00000 -0.00001 -0.00001 2.15858 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06018 A44 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00376 0.00000 0.00000 0.00000 0.00001 2.00377 A46 2.07387 0.00000 0.00000 0.00001 0.00001 2.07388 A47 2.20546 -0.00000 -0.00000 -0.00001 -0.00001 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11166 0.00000 0.00000 0.00001 0.00001 2.11166 A50 2.12501 -0.00000 -0.00000 -0.00001 -0.00001 2.12500 A51 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92754 0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 -0.00000 -0.00001 -0.00001 2.21416 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00001 1.92095 A58 2.11085 -0.00000 0.00000 0.00001 0.00001 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08396 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00001 2.12091 A64 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07749 0.00000 0.00000 0.00001 0.00001 2.07750 A66 2.00261 0.00000 0.00000 0.00001 0.00001 2.00262 A67 2.12368 -0.00000 -0.00000 -0.00001 -0.00001 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00001 0.00001 2.07407 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09901 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09730 0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14154 0.00000 0.00000 0.00001 0.00002 3.14156 A85 3.14102 -0.00000 -0.00000 -0.00001 -0.00001 3.14101 D1 0.00688 -0.00000 -0.00001 -0.00000 -0.00001 0.00687 D2 3.13894 -0.00000 -0.00000 -0.00002 -0.00002 3.13892 D3 -0.00529 0.00000 0.00000 0.00001 0.00001 -0.00528 D4 3.12249 0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84308 -0.00000 -0.00001 -0.00006 -0.00006 -2.84314 D6 -0.75733 -0.00000 -0.00001 -0.00005 -0.00005 -0.75738 D7 1.35586 -0.00000 -0.00001 -0.00006 -0.00007 1.35579 D8 3.03751 -0.00000 -0.00001 -0.00005 -0.00005 3.03746 D9 0.00983 -0.00000 0.00000 -0.00001 -0.00001 0.00982 D10 -1.02798 0.00000 0.00000 0.00002 0.00003 -1.02795 D11 1.05839 -0.00000 0.00000 0.00002 0.00003 1.05841 D12 3.12151 0.00000 0.00000 0.00003 0.00003 3.12154 D13 1.97342 -0.00000 -0.00000 -0.00002 -0.00002 1.97340 D14 -2.22340 -0.00000 -0.00000 -0.00002 -0.00002 -2.22342 D15 -0.16028 0.00000 -0.00000 -0.00001 -0.00002 -0.16030 D16 -0.01601 0.00000 -0.00001 0.00003 0.00002 -0.01599 D17 3.13213 0.00000 0.00000 0.00001 0.00001 3.13214 D18 -3.02910 0.00000 0.00000 0.00006 0.00007 -3.02904 D19 0.11903 0.00000 0.00001 0.00005 0.00006 0.11909 D20 -0.00637 -0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13799 0.00000 -0.00000 0.00002 0.00002 -3.13797 D22 0.00217 0.00000 -0.00000 0.00001 0.00001 0.00218 D23 -3.12642 0.00000 -0.00000 0.00001 0.00001 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00001 -0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00001 0.00001 3.13553 D26 0.01438 -0.00000 0.00001 -0.00003 -0.00002 0.01436 D27 -3.13409 -0.00000 -0.00000 -0.00001 -0.00001 -3.13411 D28 -0.00844 0.00000 -0.00001 0.00002 0.00002 -0.00842 D29 3.13859 0.00000 -0.00000 0.00001 0.00000 3.13859 D30 -0.92120 0.00000 -0.00000 0.00002 0.00002 -0.92118 D31 1.25049 0.00000 -0.00000 0.00002 0.00002 1.25051 D32 -2.98704 0.00000 -0.00000 0.00002 0.00001 -2.98702 D33 -2.99201 0.00000 -0.00000 0.00001 0.00001 -2.99200 D34 -0.82032 -0.00000 0.00000 0.00002 0.00002 -0.82030 D35 1.22534 -0.00000 -0.00000 0.00001 0.00001 1.22535 D36 1.17483 -0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 -0.00000 0.00000 0.00002 0.00002 -2.93664 D38 -0.89101 -0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23011 -0.00000 0.00000 0.00001 0.00002 1.23013 D40 -0.85403 -0.00000 0.00000 0.00001 0.00001 -0.85402 D41 -2.96123 -0.00000 0.00000 0.00001 0.00001 -2.96123 D42 -2.99827 0.00000 0.00000 0.00002 0.00002 -2.99825 D43 1.20076 -0.00000 -0.00000 0.00002 0.00002 1.20078 D44 -0.90644 -0.00000 -0.00000 0.00001 0.00001 -0.90642 D45 -0.88807 0.00000 0.00000 0.00003 0.00003 -0.88804 D46 -2.97222 0.00000 -0.00000 0.00002 0.00002 -2.97220 D47 1.20376 0.00000 -0.00000 0.00002 0.00002 1.20379 D48 -3.07160 0.00000 0.00000 0.00002 0.00003 -3.07157 D49 0.06354 0.00000 -0.00000 0.00001 0.00001 0.06355 D50 1.14872 0.00000 0.00000 0.00002 0.00002 1.14874 D51 -1.99933 0.00000 -0.00000 0.00000 0.00000 -1.99932 D52 -0.96997 0.00000 0.00000 0.00001 0.00001 -0.96996 D53 2.16517 -0.00000 -0.00000 -0.00000 -0.00001 2.16516 D54 1.11850 0.00000 0.00001 0.00005 0.00006 1.11856 D55 -0.98388 0.00000 0.00001 0.00005 0.00006 -0.98382 D56 -3.07156 0.00000 0.00001 0.00005 0.00006 -3.07151 D57 -1.07260 0.00000 0.00001 0.00005 0.00005 -1.07254 D58 3.10821 0.00000 0.00001 0.00005 0.00005 3.10827 D59 1.02052 0.00000 0.00001 0.00005 0.00006 1.02058 D60 -3.12420 0.00000 0.00001 0.00005 0.00006 -3.12415 D61 1.05661 -0.00000 0.00001 0.00005 0.00006 1.05666 D62 -1.03108 0.00000 0.00001 0.00005 0.00006 -1.03102 D63 1.92998 -0.00000 -0.00000 0.00002 0.00002 1.93000 D64 -1.22227 -0.00000 0.00000 0.00000 0.00000 -1.22227 D65 -2.17098 0.00000 -0.00000 0.00002 0.00002 -2.17095 D66 0.95996 -0.00000 0.00000 0.00000 0.00000 0.95996 D67 -0.10477 0.00000 -0.00000 0.00003 0.00002 -0.10475 D68 3.02616 0.00000 0.00000 0.00000 0.00001 3.02616 D69 -0.00453 -0.00000 -0.00000 -0.00001 -0.00002 -0.00455 D70 3.13088 -0.00000 -0.00000 -0.00001 -0.00002 3.13086 D71 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D72 -0.00452 0.00000 -0.00000 0.00000 0.00000 -0.00452 D73 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D74 0.01624 0.00000 0.00000 0.00001 0.00002 0.01626 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 -0.00000 -0.00675 D85 0.00301 -0.00000 -0.00000 -0.00001 -0.00001 0.00300 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13046 -0.00000 -0.00000 -0.00001 -0.00001 3.13044 D88 0.00411 -0.00000 -0.00000 -0.00000 -0.00000 0.00410 D89 -2.92639 0.00000 -0.00000 0.00014 0.00014 -2.92626 D90 0.21684 0.00000 -0.00000 0.00014 0.00013 0.21697 D91 0.22986 0.00000 -0.00000 0.00014 0.00014 0.23000 D92 -2.91010 0.00000 -0.00000 0.00014 0.00013 -2.90996 D93 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00119 D96 3.14072 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 -0.00000 0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00001 0.00001 -3.13064 D102 0.02402 -0.00000 0.00000 0.00001 0.00002 0.02403 D103 0.00931 0.00000 0.00000 0.00001 0.00001 0.00932 D104 -3.11921 0.00000 0.00000 0.00002 0.00002 -3.11919 D105 3.13282 0.00000 -0.00000 -0.00001 -0.00001 3.13282 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00001 -0.00622 D107 -0.00717 -0.00000 -0.00000 -0.00001 -0.00001 -0.00718 D108 3.13698 -0.00000 -0.00000 -0.00001 -0.00001 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12350 -0.00000 0.00000 -0.00001 -0.00001 3.12348 D112 -0.01140 -0.00000 -0.00000 -0.00001 -0.00001 -0.01141 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13381 -0.00000 -0.00000 -0.00001 -0.00001 3.13380 D120 -0.00493 -0.00000 -0.00000 -0.00001 -0.00001 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14041 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000588 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-6.176930D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701262 2.596201 2 9 0 -3.549659 -1.000019 1.766495 3 9 0 -6.991876 -0.956864 -1.398963 4 8 0 -0.814844 0.236499 -1.265626 5 7 0 -2.119249 2.019128 0.700646 6 7 0 1.555791 -1.052672 0.249859 7 7 0 -1.848949 2.725746 -0.421628 8 7 0 -3.658795 3.572170 0.623405 9 7 0 8.633202 0.990277 -1.670476 10 6 0 -1.514164 -0.222371 -0.134566 11 6 0 -0.878704 -1.580841 0.288851 12 6 0 -1.367249 0.817524 1.004039 13 6 0 -2.998770 -0.433045 -0.467688 14 6 0 -0.818958 -2.561868 -0.886511 15 6 0 0.489519 -1.408367 0.897830 16 6 0 -3.943033 -0.806197 0.487332 17 6 0 -3.470940 -0.247414 -1.766994 18 6 0 2.659050 -0.984251 1.074823 19 6 0 -5.286130 -0.988510 0.208155 20 6 0 -4.810101 -0.419713 -2.100246 21 6 0 -3.203846 2.529783 1.300457 22 6 0 2.417622 -1.300354 2.383225 23 6 0 -5.695404 -0.787357 -1.100635 24 6 0 3.954104 -0.573984 0.498419 25 6 0 -2.799272 3.644584 -0.422052 26 6 0 5.152294 -0.726647 1.207310 27 6 0 3.990543 -0.016956 -0.785786 28 6 0 6.357731 -0.323962 0.655557 29 6 0 5.190583 0.387231 -1.349110 30 6 0 6.379796 0.236099 -0.627246 31 6 0 7.626000 0.652905 -1.204311 32 1 0 -1.530173 -1.997625 1.061725 33 1 0 -0.313107 1.081626 1.107595 34 1 0 -1.735320 0.429395 1.952612 35 1 0 -0.160361 -2.178895 -1.666807 36 1 0 -1.815123 -2.714679 -1.308413 37 1 0 -0.436384 -3.527074 -0.546636 38 1 0 -1.012741 1.183304 -1.366078 39 1 0 -2.758153 0.033476 -2.532417 40 1 0 -5.983014 -1.275043 0.985284 41 1 0 -5.164020 -0.273177 -3.113363 42 1 0 -3.613226 2.120697 2.212684 43 1 0 3.102544 -1.307177 3.218083 44 1 0 -2.866870 4.390540 -1.200685 45 1 0 5.152801 -1.174320 2.194838 46 1 0 3.064261 0.097251 -1.336098 47 1 0 7.280735 -0.446956 1.210455 48 1 0 5.210242 0.820181 -2.342774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447588 0.000000 3 F 8.755394 4.676628 0.000000 4 O 4.599880 4.266374 6.292664 0.000000 5 N 5.073760 3.506759 6.083369 2.957273 0.000000 6 N 2.560110 5.326215 8.705769 3.094926 4.810934 7 N 5.960629 4.643450 6.400508 2.824546 1.353466 8 N 7.159272 4.714178 5.975914 4.773174 2.188174 9 N 9.348026 12.813904 15.748274 9.486709 11.058751 10 C 3.851060 2.891714 5.669525 1.406736 2.467393 11 C 2.834478 3.107214 6.372514 2.392321 3.829922 12 C 3.663079 2.940700 6.368618 2.407098 1.449622 13 C 5.014811 2.369918 4.133588 2.419614 2.855121 14 C 3.920867 4.115159 6.398715 2.823934 5.019497 15 C 1.745040 4.151660 7.839030 3.014545 4.311876 16 C 5.234238 1.352245 3.588350 3.734386 3.369592 17 C 6.251338 3.613607 3.610506 2.745977 3.612967 18 C 2.534341 6.247137 9.962969 4.363012 5.656187 19 C 6.542581 2.333215 2.343800 4.864677 4.395176 20 C 7.400057 4.108182 2.353821 4.133919 4.586243 21 C 5.942918 3.577190 5.813153 4.189423 1.340482 22 C 1.715560 6.006579 10.146999 5.111249 5.867984 23 C 7.497706 3.587462 1.341108 4.989527 4.889771 24 C 3.981609 7.622072 11.115806 5.148941 6.606871 25 C 7.097834 5.188946 6.301239 4.032941 2.089256 26 C 4.705624 8.724185 12.422823 6.530681 7.789180 27 C 4.968940 8.020922 11.039608 4.835931 6.609439 28 C 6.079609 9.992377 13.521598 7.446535 8.794959 29 C 6.287199 9.382073 12.256484 6.007898 7.765194 30 C 6.759435 10.288443 13.446945 7.222906 8.785002 31 C 8.190470 11.681318 14.707534 8.451331 10.023239 32 H 2.775262 2.360136 6.080162 3.304477 4.075745 33 H 3.334499 3.904185 7.419180 2.568687 2.075251 34 H 3.346130 2.317259 6.386404 3.352840 2.059629 35 H 4.387980 4.966351 6.945120 2.534447 5.202449 36 H 4.787573 3.924758 5.467804 3.116383 5.151479 37 H 3.827539 4.629153 7.092736 3.850280 5.928584 38 H 5.212907 4.584306 6.350705 0.972468 2.488838 39 H 6.458489 4.491685 4.493318 2.328611 3.847559 40 H 6.948980 2.570437 2.608386 5.836209 5.085397 41 H 8.352885 5.191096 2.597624 4.752814 5.391842 42 H 5.823032 3.153094 5.825003 4.845594 2.128037 43 H 2.452447 6.815662 11.105726 6.150813 6.683481 44 H 8.043874 6.191000 6.756457 4.633690 3.130110 45 H 4.439281 8.714738 12.667118 7.041165 8.081673 46 H 4.898207 7.387423 10.111429 3.882242 5.891580 47 H 6.780239 10.858752 14.518144 8.493319 9.731453 48 H 7.108248 9.845561 12.366905 6.148381 8.026290 6 7 8 9 10 6 N 0.000000 7 N 5.130263 0.000000 8 N 6.980014 2.254788 0.000000 9 N 7.612560 10.697989 12.767977 0.000000 10 C 3.203405 2.980920 4.424082 10.334339 0.000000 11 C 2.491435 4.471336 5.864669 10.046192 1.558374 12 C 3.551138 2.430200 3.603351 10.353352 1.548995 13 C 4.652187 3.361870 4.203315 11.780294 1.536038 14 C 3.034542 5.407020 6.926105 10.127965 2.553816 15 C 1.297428 4.929533 6.487647 8.869569 2.546992 16 C 5.509465 4.205475 4.389693 12.885850 2.574299 17 C 5.475780 3.644249 4.509825 12.167640 2.548416 18 C 1.379285 6.027065 7.802558 6.864832 4.411213 19 C 6.842349 5.099661 4.860088 14.184240 3.864215 20 C 6.815292 4.634662 4.967787 13.523874 3.842661 21 C 6.049123 2.199937 1.323611 12.300904 3.533931 22 C 2.314162 6.502332 7.985067 7.766139 4.791686 23 C 7.380654 5.253395 5.111317 14.449694 4.328426 24 C 2.458217 6.738704 8.669627 5.389339 5.515999 25 C 6.440672 1.321883 1.355362 11.802769 4.085033 26 C 3.736019 7.974325 9.821204 4.831791 6.818840 27 C 2.841353 6.461788 8.566214 4.832336 5.546898 28 C 4.873831 8.821034 10.747635 3.509334 7.912100 29 C 4.223949 7.475553 9.609690 3.509781 6.841079 30 C 5.069642 8.599586 10.652080 2.595178 7.922596 31 C 6.470784 9.730567 11.798697 1.159994 9.244082 32 H 3.327948 4.961068 5.978777 10.940140 2.140770 33 H 2.963734 2.720380 4.198913 9.368163 2.164696 34 H 3.990902 3.305020 3.917088 10.997618 2.197730 35 H 2.808410 5.334539 7.110475 9.347215 2.829935 36 H 4.068604 5.512328 6.830484 11.091676 2.771298 37 H 3.275032 6.411608 7.883665 10.194453 3.500353 38 H 3.769377 1.992576 4.082441 9.652675 1.934934 39 H 5.246988 3.539830 4.826253 11.463916 2.713421 40 H 7.577854 5.922517 5.387803 15.027258 4.725759 41 H 7.554783 5.218111 5.569186 13.929881 4.711398 42 H 6.375083 3.227748 2.152825 12.896968 3.924999 43 H 3.356720 7.350459 8.732473 7.730749 5.807843 44 H 7.161883 2.101102 2.150390 12.001423 4.923959 45 H 4.090993 8.430950 10.131278 5.633766 7.126061 46 H 2.472461 5.646669 7.817556 5.649992 4.744239 47 H 5.836490 9.802085 11.669246 3.492072 8.899986 48 H 4.856371 7.560037 9.748409 3.492503 7.154071 11 12 13 14 15 11 C 0.000000 12 C 2.549965 0.000000 13 C 2.526750 2.528194 0.000000 14 C 1.532142 3.910894 3.075529 0.000000 15 C 1.507527 2.900596 3.870924 2.495305 0.000000 16 C 3.166950 3.088384 1.393892 3.837924 4.492063 17 C 3.567101 3.638438 1.394848 3.628354 4.912671 18 C 3.672789 4.411632 5.890170 4.293280 2.217671 19 C 4.447783 4.387804 2.448943 4.861005 5.831814 20 C 4.744669 4.797975 2.438512 4.689478 6.168619 21 C 4.829789 2.528395 3.456406 6.032862 5.414063 22 C 3.915462 4.551133 6.182009 4.770539 2.436318 23 C 5.075518 5.073285 2.792489 5.193695 6.529379 24 C 4.941024 5.523472 7.021089 5.352741 3.585955 25 C 5.612400 3.475154 4.082762 6.531264 6.171754 26 C 6.160045 6.703001 8.326564 6.588473 4.722498 27 C 5.225912 5.710146 7.008910 5.442245 4.126470 28 C 7.353925 7.816633 9.424314 7.674051 5.972481 29 C 6.587297 6.980518 8.277395 6.710125 5.511163 30 C 7.538324 7.938253 9.403761 7.727736 6.302816 31 C 8.919033 9.261881 10.705496 9.041741 7.719922 32 H 1.093368 2.820450 2.635108 2.149376 2.110271 33 H 2.842353 1.091645 3.462446 4.184183 2.624552 34 H 2.746441 1.088995 2.863208 4.224688 3.072433 35 H 2.167553 4.191482 3.541532 1.090542 2.755616 36 H 2.171110 4.245525 2.704384 1.092564 3.447511 37 H 2.163679 4.706021 4.018093 1.092474 2.726297 38 H 3.224477 2.424237 2.713669 3.780721 3.754840 39 H 3.754717 3.880188 2.130410 3.633909 4.938914 40 H 5.160669 5.067985 3.424295 5.641542 6.474496 41 H 5.625743 5.705971 3.422494 5.392267 7.024303 42 H 4.987998 2.864174 3.752805 6.272109 5.569170 43 H 4.950316 5.421752 7.181577 5.813787 3.495957 44 H 6.467527 4.458263 4.880743 7.254559 7.021141 45 H 6.338541 6.920730 8.607360 6.861626 4.845947 46 H 4.582949 5.062935 6.147821 4.727836 3.726474 47 H 8.289240 8.742377 10.415593 8.629899 6.866051 48 H 7.054475 7.380010 8.513190 7.064716 6.144360 16 17 18 19 20 16 C 0.000000 17 C 2.370041 0.000000 18 C 6.630562 6.796737 0.000000 19 C 1.383868 2.783047 7.992311 0.000000 20 C 2.756218 1.390717 8.135600 2.424634 0.000000 21 C 3.512312 4.146495 6.839072 4.231716 4.779577 22 C 6.655564 7.280671 1.367525 8.010991 8.550849 23 C 2.364910 2.384075 8.635294 1.385965 1.384972 24 C 7.900558 7.769815 1.475712 9.254081 9.142655 25 C 4.684509 4.172249 7.311637 5.295960 4.835109 26 C 9.124125 9.134348 2.510015 10.489403 10.501592 27 C 8.073745 7.529251 2.484029 9.380219 8.907376 28 C 10.313417 10.123111 3.780476 11.671388 11.503220 29 C 9.392536 8.694791 3.763652 10.680790 10.061265 30 C 10.435011 9.928233 4.269689 11.759737 11.305468 31 C 11.782748 11.147613 5.704851 13.092457 12.514384 32 H 2.751603 3.851164 4.310068 3.981722 4.821390 33 H 4.138231 4.472306 3.619757 5.461265 5.724265 34 H 2.923650 4.160038 4.698872 4.202599 5.157608 35 H 4.564342 3.834135 4.110084 5.586234 4.990258 36 H 3.375648 3.006563 5.356530 4.162635 3.855355 37 H 4.557284 4.631843 4.321665 5.525762 5.585588 38 H 3.997481 2.872356 4.913079 5.045477 4.186717 39 H 3.350802 1.082976 6.587415 3.865988 2.145377 40 H 2.151580 3.865432 8.647418 1.082440 3.409958 41 H 3.839261 2.163306 8.902077 3.399867 1.083115 42 H 3.413550 4.633145 7.090619 4.060039 5.146607 43 H 7.572855 8.317739 2.212358 8.918020 9.575080 44 H 5.568986 4.711287 8.037544 6.063978 5.265347 45 H 9.262034 9.535417 2.740319 10.627922 10.875504 46 H 7.296799 6.558454 2.673272 8.561111 7.928224 47 H 11.252774 11.158115 4.654788 12.618399 12.535940 48 H 9.717872 8.765512 4.630824 10.952280 10.099674 21 22 23 24 25 21 C 0.000000 22 C 6.887906 0.000000 23 C 4.793383 8.844300 0.000000 24 C 7.843015 2.537890 9.783430 0.000000 25 C 2.091291 7.716085 5.337618 8.015714 0.000000 26 C 8.968728 3.031558 11.090665 1.400533 9.218995 27 C 7.911860 3.763486 9.721637 1.400282 7.722743 28 C 9.999175 4.411648 12.189217 2.421699 10.037992 29 C 9.059646 4.946472 10.951992 2.422020 8.677993 30 C 10.041077 5.207922 12.127738 2.794162 9.793628 31 C 11.273070 6.619127 13.399437 4.229346 10.874206 32 H 4.832764 4.221094 4.846618 5.693976 5.970489 33 H 3.238939 3.841607 6.110523 4.617492 3.884532 34 H 2.644524 4.519335 5.146365 5.957432 4.136238 35 H 6.343430 4.880634 5.735297 4.918614 6.513538 36 H 6.019895 5.791773 4.337548 6.413360 6.495722 37 H 6.910580 4.657007 5.955691 5.393447 7.551916 38 H 3.704640 5.656255 5.087366 5.588735 3.184459 39 H 4.595771 7.261631 3.369156 7.389815 4.182754 40 H 4.722268 8.516194 2.161392 9.973707 6.026570 41 H 5.583966 9.420662 2.144253 9.812015 5.308865 42 H 1.080325 6.935691 4.875482 8.213677 3.150649 43 H 7.626933 1.079885 9.814552 2.942669 8.520678 44 H 3.135550 8.553160 5.900951 8.605762 1.080411 45 H 9.184435 2.744555 11.344313 2.162201 9.659473 46 H 7.222035 4.025519 8.807367 2.146585 6.913759 47 H 10.899336 5.074795 13.184733 3.404351 11.000559 48 H 9.326990 5.884766 11.093250 3.404990 8.707395 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385519 2.788422 0.000000 29 C 2.788813 1.385929 2.426257 0.000000 30 C 2.408161 2.407842 1.399907 1.399341 0.000000 31 C 3.719987 3.720272 2.453953 2.454140 1.435184 32 H 6.803818 6.149362 8.073732 7.527831 8.391052 33 H 5.757638 4.828372 6.832283 6.066976 6.965597 34 H 7.023612 6.362669 8.230879 7.672763 8.517520 35 H 6.212397 4.762372 7.163775 5.942941 7.048868 36 H 7.669813 6.423131 8.738892 7.661816 8.736577 37 H 6.492461 5.654716 7.606917 6.901342 7.786417 38 H 6.948230 5.177859 7.789911 6.254219 7.489505 39 H 8.782853 6.971238 9.663864 8.044113 9.336640 40 H 11.151014 10.207414 12.381730 11.535243 12.558777 41 H 11.193757 9.449302 12.122627 10.524569 11.819469 42 H 9.271056 8.448532 10.383688 9.653929 10.558286 43 H 2.929453 4.299323 4.257874 5.300017 5.282863 44 H 9.812799 8.162247 10.524515 8.998393 10.153278 45 H 1.084261 3.402124 2.131748 3.872911 3.385108 46 H 3.392288 1.083460 3.871828 2.146044 3.393306 47 H 2.146741 3.872368 1.083963 3.408222 2.157637 48 H 3.872872 2.147714 3.408194 1.084066 2.156860 31 32 33 34 35 31 C 0.000000 32 H 9.797741 0.000000 33 H 8.279984 3.311365 0.000000 34 H 9.881823 2.593490 1.778243 0.000000 35 H 8.298218 3.058452 4.283881 4.731159 0.000000 36 H 10.024283 2.492572 4.743951 4.530546 1.775879 37 H 9.105317 2.474350 4.898141 4.856657 1.774417 38 H 8.656520 4.034882 2.572720 3.479110 3.481576 39 H 10.487048 4.307106 4.508497 4.617187 3.520282 40 H 13.918210 4.511736 6.141391 4.678005 6.461719 41 H 12.964827 5.797407 6.571403 6.157410 5.546250 42 H 11.838516 4.756511 3.632035 2.540605 6.742345 43 H 6.622775 5.156420 4.671960 5.293584 5.938736 44 H 11.138683 6.907526 4.774806 5.187904 7.120389 45 H 4.583631 6.828171 6.012283 7.076495 6.644634 46 H 4.597345 5.589891 4.283368 5.827685 3.960858 47 H 2.675816 8.947558 7.746843 9.088896 8.163832 48 H 2.675812 8.060015 6.517729 8.175811 6.188277 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980127 4.815737 0.000000 39 H 3.152752 4.691636 2.393514 0.000000 40 H 4.970403 6.179281 6.022955 4.948350 0.000000 41 H 4.520386 6.287008 4.733652 2.493940 4.298068 42 H 6.245971 7.042974 4.522031 5.253915 4.318965 43 H 6.830349 5.623617 6.644742 8.319457 9.355949 44 H 7.183447 8.308047 3.708303 4.557338 6.825514 45 H 7.949681 6.655082 7.500162 9.294563 11.201765 46 H 5.631705 5.100343 4.219284 5.944387 9.440613 47 H 9.706796 8.492846 8.836177 10.724699 13.291481 48 H 7.932269 7.349090 6.309621 8.009381 11.864017 41 42 43 44 45 41 H 0.000000 42 H 6.041720 0.000000 43 H 10.463864 7.606755 0.000000 44 H 5.539449 4.166571 9.360737 0.000000 45 H 11.637262 9.364865 2.295264 10.335007 0.000000 46 H 8.426180 7.827964 4.765968 7.323181 4.294927 47 H 13.175642 11.237246 4.714640 11.497341 2.454826 48 H 10.460141 10.014845 6.315946 8.904581 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833780 0.0627175 0.0596607 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9236489624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815323157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000009 0.000005 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1012. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1350 251. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001768 -0.000004320 -0.000001223 2 9 0.000000545 -0.000002225 -0.000000654 3 9 0.000000739 0.000001985 0.000000876 4 8 0.000000482 0.000000864 0.000001386 5 7 0.000003007 -0.000001134 0.000002700 6 7 0.000000802 0.000000614 -0.000003479 7 7 -0.000001211 0.000000854 0.000005872 8 7 -0.000001037 0.000000840 0.000006459 9 7 0.000001533 0.000002371 -0.000001192 10 6 -0.000000117 0.000001135 -0.000001641 11 6 -0.000000454 -0.000000579 -0.000001734 12 6 -0.000000110 -0.000001249 0.000003278 13 6 0.000000371 0.000000397 0.000001447 14 6 -0.000000012 0.000001589 -0.000002407 15 6 -0.000000613 -0.000001369 -0.000002103 16 6 -0.000001909 -0.000000981 -0.000001059 17 6 -0.000000193 0.000001653 0.000000769 18 6 0.000000431 -0.000002956 -0.000002224 19 6 0.000002350 -0.000000246 0.000001796 20 6 -0.000000547 0.000003208 0.000000651 21 6 -0.000000574 -0.000001652 0.000003824 22 6 -0.000000592 -0.000002256 -0.000002276 23 6 -0.000002312 0.000001650 -0.000001107 24 6 -0.000000603 -0.000000119 -0.000001528 25 6 0.000000395 0.000000440 0.000003894 26 6 -0.000000048 -0.000002512 -0.000000987 27 6 0.000000004 0.000000355 -0.000000131 28 6 0.000002043 -0.000000704 -0.000001675 29 6 -0.000000760 0.000002367 -0.000002032 30 6 0.000000087 0.000000246 -0.000000502 31 6 -0.000002850 0.000000738 0.000000095 32 1 -0.000000145 -0.000000826 -0.000002711 33 1 0.000000117 -0.000001727 0.000001505 34 1 0.000001103 -0.000002743 0.000001227 35 1 -0.000000241 0.000002203 -0.000003192 36 1 -0.000000141 0.000001888 -0.000002881 37 1 -0.000000285 0.000000787 -0.000004159 38 1 -0.000000782 0.000001227 0.000002008 39 1 -0.000000885 0.000003432 0.000000581 40 1 -0.000000267 -0.000001111 -0.000000471 41 1 -0.000000567 0.000004197 0.000000810 42 1 0.000001389 -0.000003443 0.000003535 43 1 0.000000269 -0.000004378 -0.000002060 44 1 -0.000000012 0.000001677 0.000006576 45 1 0.000000618 -0.000002690 -0.000003346 46 1 -0.000000303 0.000001674 -0.000000466 47 1 0.000000014 -0.000001824 -0.000002317 48 1 -0.000000497 0.000002654 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006576 RMS 0.000001988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002015 RMS 0.000000483 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -5.96D-10 DEPred=-6.18D-10 R= 9.65D-01 Trust test= 9.65D-01 RLast= 3.80D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00164 0.00317 0.00363 0.00543 0.00690 Eigenvalues --- 0.00757 0.00924 0.01208 0.01331 0.01499 Eigenvalues --- 0.01672 0.01823 0.01869 0.02087 0.02100 Eigenvalues --- 0.02152 0.02158 0.02186 0.02190 0.02194 Eigenvalues --- 0.02204 0.02212 0.02215 0.02219 0.02236 Eigenvalues --- 0.02247 0.02257 0.02279 0.02289 0.02299 Eigenvalues --- 0.02451 0.02481 0.02512 0.02728 0.03848 Eigenvalues --- 0.04913 0.05114 0.05235 0.05540 0.05613 Eigenvalues --- 0.05686 0.05938 0.06146 0.06510 0.06799 Eigenvalues --- 0.07606 0.08080 0.08482 0.09306 0.12774 Eigenvalues --- 0.14694 0.15473 0.15921 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16016 0.16021 Eigenvalues --- 0.16048 0.16102 0.16206 0.16342 0.17152 Eigenvalues --- 0.17756 0.19170 0.20756 0.22013 0.22219 Eigenvalues --- 0.22777 0.23034 0.23330 0.23862 0.24062 Eigenvalues --- 0.24277 0.24577 0.24735 0.24987 0.25068 Eigenvalues --- 0.25142 0.25214 0.25857 0.26374 0.27352 Eigenvalues --- 0.27652 0.28853 0.29212 0.30603 0.31435 Eigenvalues --- 0.31833 0.33119 0.33521 0.33731 0.34510 Eigenvalues --- 0.34542 0.34599 0.34682 0.34878 0.35117 Eigenvalues --- 0.35463 0.35491 0.35506 0.35570 0.35648 Eigenvalues --- 0.35725 0.35824 0.35992 0.36067 0.36125 Eigenvalues --- 0.36367 0.40351 0.40395 0.41972 0.42654 Eigenvalues --- 0.43218 0.43616 0.44127 0.45600 0.46110 Eigenvalues --- 0.46698 0.46813 0.47594 0.47702 0.47766 Eigenvalues --- 0.48174 0.48916 0.49538 0.49972 0.52392 Eigenvalues --- 0.52807 0.53747 0.55012 0.56389 0.61070 Eigenvalues --- 0.63853 0.65125 1.29194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.86636757D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89234 0.10766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53433 R5 2.65835 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53314 0.00000 -0.00000 0.00000 0.00000 2.53314 R10 2.45178 0.00000 -0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00001 -0.00000 1.87493 A3 2.09751 0.00000 -0.00000 0.00001 0.00001 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92107 0.00000 0.00000 0.00001 0.00001 1.92108 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90047 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94867 -0.00000 0.00000 0.00000 0.00000 1.94867 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14465 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92579 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11332 -0.00000 -0.00000 0.00000 0.00000 2.11332 A38 2.18403 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11166 0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00001 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00001 -0.00001 2.14145 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 -0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 -0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00687 0.00000 0.00000 0.00001 0.00001 0.00688 D2 3.13892 0.00000 0.00000 0.00001 0.00002 3.13894 D3 -0.00528 -0.00000 -0.00000 -0.00002 -0.00002 -0.00529 D4 3.12249 -0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84314 -0.00000 0.00001 -0.00003 -0.00003 -2.84317 D6 -0.75738 -0.00000 0.00001 -0.00004 -0.00003 -0.75742 D7 1.35579 0.00000 0.00001 -0.00003 -0.00002 1.35577 D8 3.03746 -0.00000 0.00001 -0.00002 -0.00001 3.03745 D9 0.00982 -0.00000 0.00000 -0.00001 -0.00000 0.00982 D10 -1.02795 0.00000 -0.00000 0.00001 0.00000 -1.02795 D11 1.05841 0.00000 -0.00000 0.00000 0.00000 1.05842 D12 3.12154 -0.00000 -0.00000 0.00000 0.00000 3.12154 D13 1.97340 -0.00000 0.00000 -0.00001 -0.00001 1.97339 D14 -2.22342 -0.00000 0.00000 -0.00001 -0.00001 -2.22343 D15 -0.16030 -0.00000 0.00000 -0.00001 -0.00001 -0.16031 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13214 0.00000 -0.00000 0.00000 0.00000 3.13214 D18 -3.02904 -0.00000 -0.00001 0.00001 0.00000 -3.02903 D19 0.11909 0.00000 -0.00001 0.00002 0.00001 0.11910 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00001 -0.00001 -3.13798 D22 0.00218 -0.00000 -0.00000 -0.00001 -0.00001 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00001 0.00001 -0.00074 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13553 D26 0.01436 0.00000 0.00000 0.00001 0.00001 0.01437 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00001 -0.00001 -0.00844 D29 3.13859 0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 -0.00000 0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 -0.00000 -0.00000 -0.00000 -2.98702 D33 -2.99200 0.00000 -0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 0.00000 -0.00000 0.00000 -0.00000 -0.82030 D35 1.22535 0.00000 -0.00000 0.00000 0.00000 1.22535 D36 1.17485 -0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93664 -0.00000 -0.00000 -0.00000 -0.00001 -2.93665 D38 -0.89099 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23013 0.00000 -0.00000 0.00001 0.00001 1.23014 D40 -0.85402 0.00000 -0.00000 0.00001 0.00001 -0.85401 D41 -2.96123 0.00000 -0.00000 0.00002 0.00002 -2.96121 D42 -2.99825 -0.00000 -0.00000 0.00001 0.00000 -2.99825 D43 1.20078 -0.00000 -0.00000 0.00001 0.00000 1.20078 D44 -0.90642 0.00000 -0.00000 0.00001 0.00001 -0.90641 D45 -0.88804 -0.00000 -0.00000 0.00001 0.00000 -0.88804 D46 -2.97220 -0.00000 -0.00000 0.00001 0.00000 -2.97219 D47 1.20379 -0.00000 -0.00000 0.00001 0.00001 1.20380 D48 -3.07157 -0.00000 -0.00000 0.00001 0.00001 -3.07156 D49 0.06355 -0.00000 -0.00000 0.00002 0.00002 0.06357 D50 1.14874 -0.00000 -0.00000 0.00002 0.00002 1.14876 D51 -1.99932 0.00000 -0.00000 0.00002 0.00002 -1.99930 D52 -0.96996 0.00000 -0.00000 0.00002 0.00002 -0.96994 D53 2.16516 0.00000 0.00000 0.00003 0.00003 2.16519 D54 1.11856 -0.00000 -0.00001 0.00002 0.00001 1.11857 D55 -0.98382 -0.00000 -0.00001 0.00002 0.00001 -0.98381 D56 -3.07151 0.00000 -0.00001 0.00002 0.00001 -3.07149 D57 -1.07254 0.00000 -0.00001 0.00002 0.00001 -1.07253 D58 3.10827 0.00000 -0.00001 0.00002 0.00001 3.10828 D59 1.02058 0.00000 -0.00001 0.00002 0.00001 1.02060 D60 -3.12415 -0.00000 -0.00001 0.00001 0.00001 -3.12414 D61 1.05666 -0.00000 -0.00001 0.00001 0.00001 1.05667 D62 -1.03102 -0.00000 -0.00001 0.00002 0.00001 -1.03101 D63 1.93000 -0.00000 -0.00000 -0.00001 -0.00001 1.92999 D64 -1.22227 -0.00000 -0.00000 -0.00001 -0.00001 -1.22228 D65 -2.17095 0.00000 -0.00000 -0.00001 -0.00001 -2.17096 D66 0.95996 0.00000 -0.00000 -0.00001 -0.00001 0.95995 D67 -0.10475 0.00000 -0.00000 -0.00000 -0.00001 -0.10476 D68 3.02616 0.00000 -0.00000 -0.00000 -0.00000 3.02616 D69 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D70 3.13086 0.00000 0.00000 0.00000 0.00000 3.13086 D71 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 -0.00000 -0.00000 -0.00000 -3.13277 D74 0.01626 -0.00000 -0.00000 -0.00000 -0.00000 0.01626 D75 0.00276 0.00000 0.00000 0.00001 0.00001 0.00276 D76 -3.13140 0.00000 -0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00300 0.00000 0.00000 0.00002 0.00002 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13044 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00410 -0.00000 0.00000 -0.00001 -0.00001 0.00409 D89 -2.92626 -0.00000 -0.00001 -0.00004 -0.00005 -2.92631 D90 0.21697 -0.00000 -0.00001 -0.00005 -0.00006 0.21691 D91 0.23000 0.00000 -0.00001 -0.00003 -0.00004 0.22996 D92 -2.90996 -0.00000 -0.00001 -0.00003 -0.00005 -2.91001 D93 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 -0.00000 -0.00000 -0.00001 -0.00001 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00001 -0.00001 0.02403 D103 0.00932 0.00000 -0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 -0.00000 0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00001 0.00001 3.13282 D106 -0.00622 0.00000 0.00000 0.00001 0.00001 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.609037D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701260 2.596199 2 9 0 -3.549681 -0.999994 1.766487 3 9 0 -6.991863 -0.956873 -1.399008 4 8 0 -0.814835 0.236512 -1.265613 5 7 0 -2.119245 2.019129 0.700685 6 7 0 1.555789 -1.052673 0.249854 7 7 0 -1.848957 2.725764 -0.421580 8 7 0 -3.658800 3.572167 0.623474 9 7 0 8.633200 0.990242 -1.670500 10 6 0 -1.514163 -0.222364 -0.134561 11 6 0 -0.878706 -1.580837 0.288846 12 6 0 -1.367245 0.817519 1.004058 13 6 0 -2.998768 -0.433038 -0.467693 14 6 0 -0.818955 -2.561855 -0.886522 15 6 0 0.489517 -1.408367 0.897826 16 6 0 -3.943042 -0.806184 0.487319 17 6 0 -3.470924 -0.247424 -1.767007 18 6 0 2.659046 -0.984247 1.074820 19 6 0 -5.286135 -0.988500 0.208129 20 6 0 -4.810081 -0.419724 -2.100273 21 6 0 -3.203843 2.529771 1.300506 22 6 0 2.417613 -1.300332 2.383225 23 6 0 -5.695396 -0.787359 -1.100669 24 6 0 3.954101 -0.573980 0.498416 25 6 0 -2.799288 3.644593 -0.421993 26 6 0 5.152284 -0.726581 1.207333 27 6 0 3.990548 -0.017025 -0.785821 28 6 0 6.357721 -0.323904 0.655574 29 6 0 5.190587 0.387153 -1.349152 30 6 0 6.379793 0.236084 -0.627261 31 6 0 7.625996 0.652879 -1.204331 32 1 0 -1.530178 -1.997624 1.061714 33 1 0 -0.313102 1.081617 1.107611 34 1 0 -1.735308 0.429376 1.952628 35 1 0 -0.160346 -2.178884 -1.666810 36 1 0 -1.815116 -2.714655 -1.308434 37 1 0 -0.436393 -3.527066 -0.546647 38 1 0 -1.012751 1.183312 -1.366070 39 1 0 -2.758129 0.033459 -2.532426 40 1 0 -5.983029 -1.275026 0.985250 41 1 0 -5.163988 -0.273200 -3.113396 42 1 0 -3.613211 2.120668 2.212731 43 1 0 3.102530 -1.307145 3.218087 44 1 0 -2.866892 4.390559 -1.200615 45 1 0 5.152787 -1.174197 2.194885 46 1 0 3.064271 0.097132 -1.336152 47 1 0 7.280720 -0.446849 1.210491 48 1 0 5.210252 0.820044 -2.342841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755397 4.676626 0.000000 4 O 4.599867 4.266376 6.292665 0.000000 5 N 5.073738 3.506734 6.083395 2.957285 0.000000 6 N 2.560113 5.326235 8.705761 3.094914 4.810934 7 N 5.960617 4.643423 6.400521 2.824567 1.353466 8 N 7.159250 4.714132 5.975947 4.773194 2.188177 9 N 9.348027 12.813919 15.748256 9.486696 11.058761 10 C 3.851054 2.891717 5.669526 1.406735 2.467397 11 C 2.834479 3.107236 6.372509 2.392316 3.829922 12 C 3.663060 2.940693 6.368635 2.407100 1.449622 13 C 5.014810 2.369917 4.133589 2.419615 2.855134 14 C 3.920870 4.115184 6.398703 2.823931 5.019501 15 C 1.745041 4.151682 7.839026 3.014535 4.311870 16 C 5.234249 1.352245 3.588349 3.734389 3.369592 17 C 6.251329 3.613606 3.610506 2.745979 3.613004 18 C 2.534341 6.247155 9.962962 4.362995 5.656174 19 C 6.542591 2.333213 2.343800 4.864678 4.395182 20 C 7.400053 4.108182 2.353821 4.133920 4.586280 21 C 5.942892 3.577147 5.813188 4.189434 1.340482 22 C 1.715559 6.006593 10.146994 5.111225 5.867950 23 C 7.497710 3.587463 1.341107 4.989528 4.889795 24 C 3.981610 7.622089 11.115797 5.148926 6.606864 25 C 7.097819 5.188904 6.301249 4.032960 2.089258 26 C 4.705624 8.724197 12.422816 6.530660 7.789143 27 C 4.968943 8.020945 11.039595 4.835926 6.609477 28 C 6.079610 9.992390 13.521589 7.446515 8.794930 29 C 6.287202 9.382094 12.256467 6.007892 7.765232 30 C 6.759435 10.288458 13.446929 7.222891 8.785006 31 C 8.190470 11.681332 14.707515 8.451316 10.023245 32 H 2.775269 2.360162 6.080157 3.304471 4.075738 33 H 3.334479 3.904185 7.419193 2.568682 2.075251 34 H 3.346102 2.317261 6.386432 3.352841 2.059631 35 H 4.387975 4.966377 6.945117 2.534453 5.202463 36 H 4.787578 3.924783 5.467789 3.116374 5.151482 37 H 3.827545 4.629174 7.092714 3.850279 5.928583 38 H 5.212905 4.584295 6.350689 0.972467 2.488854 39 H 6.458474 4.491685 4.493317 2.328613 3.847605 40 H 6.949000 2.570439 2.608381 5.836212 5.085397 41 H 8.352876 5.191096 2.597626 4.752814 5.391887 42 H 5.822994 3.153047 5.825050 4.845599 2.128034 43 H 2.452443 6.815673 11.105720 6.150788 6.683438 44 H 8.043861 6.190958 6.756461 4.633710 3.130112 45 H 4.439281 8.714748 12.667116 7.041140 8.081610 46 H 4.898210 7.387450 10.111415 3.882250 5.891656 47 H 6.780239 10.858761 14.518135 8.493296 9.731408 48 H 7.108252 9.845585 12.366885 6.148382 8.026355 6 7 8 9 10 6 N 0.000000 7 N 5.130273 0.000000 8 N 6.980019 2.254788 0.000000 9 N 7.612556 10.698012 12.768004 0.000000 10 C 3.203403 2.980927 4.424087 10.334336 0.000000 11 C 2.491434 4.471343 5.864669 10.046185 1.558373 12 C 3.551137 2.430204 3.603353 10.353357 1.548998 13 C 4.652183 3.361878 4.203326 11.780287 1.536038 14 C 3.034533 5.407032 6.926113 10.127944 2.553817 15 C 1.297429 4.929536 6.487643 8.869566 2.546990 16 C 5.509472 4.205466 4.389679 12.885852 2.574303 17 C 5.475764 3.644283 4.509874 12.167619 2.548416 18 C 1.379285 6.027063 7.802551 6.864831 4.411206 19 C 6.842352 5.099655 4.860083 14.184236 3.864217 20 C 6.815279 4.634692 4.967840 13.523850 3.842662 21 C 6.049121 2.199934 1.323611 12.300919 3.533933 22 C 2.314163 6.502307 7.985033 7.766141 4.791672 23 C 7.380649 5.253407 5.111345 14.449680 4.328429 24 C 2.458216 6.738708 8.669627 5.389338 5.515995 25 C 6.440682 1.321884 1.355363 11.802802 4.085036 26 C 3.736025 7.974297 9.821167 4.831789 6.818829 27 C 2.841345 6.461840 8.566267 4.832336 5.546904 28 C 4.873835 8.821015 10.747609 3.509331 7.912091 29 C 4.223941 7.475605 9.609746 3.509781 6.841083 30 C 5.069639 8.599600 10.652095 2.595178 7.922591 31 C 6.470779 9.730585 11.798718 1.159994 9.244077 32 H 3.327949 4.961066 5.978767 10.940137 2.140766 33 H 2.963730 2.720385 4.198919 9.368169 2.164694 34 H 3.990894 3.305023 3.917091 10.997618 2.197733 35 H 2.808393 5.334564 7.110497 9.347183 2.829943 36 H 4.068593 5.512334 6.830488 11.091648 2.771294 37 H 3.275030 6.411619 7.883666 10.194441 3.500351 38 H 3.769381 1.992602 4.082461 9.652685 1.934930 39 H 5.246966 3.539883 4.826320 11.463888 2.713421 40 H 7.577864 5.922504 5.387783 15.027262 4.725764 41 H 7.554762 5.218151 5.569258 13.929847 4.711398 42 H 6.375072 3.227744 2.152826 12.896974 3.924995 43 H 3.356721 7.350426 8.732427 7.730756 5.807827 44 H 7.161895 2.101102 2.150392 12.001461 4.923962 45 H 4.091004 8.430896 10.131208 5.633762 7.126045 46 H 2.472445 5.646765 7.817652 5.649992 4.744255 47 H 5.836496 9.802047 11.669198 3.492068 8.899973 48 H 4.856360 7.560121 9.748502 3.492504 7.154080 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526748 2.528203 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900589 3.870922 2.495302 0.000000 16 C 3.166960 3.088390 1.393893 3.837935 4.492072 17 C 3.567088 3.638456 1.394848 3.628331 4.912658 18 C 3.672787 4.411620 5.890165 4.293274 2.217670 19 C 4.447787 4.387812 2.448942 4.861009 5.831820 20 C 4.744658 4.797995 2.438514 4.689457 6.168610 21 C 4.829784 2.528394 3.456417 6.032863 5.414054 22 C 3.915460 4.551104 6.181999 4.770541 2.436316 23 C 5.075516 5.073302 2.792490 5.193686 6.529378 24 C 4.941022 5.523465 7.021084 5.352734 3.585954 25 C 5.612401 3.475157 4.082764 6.531272 6.171755 26 C 6.160050 6.702972 8.326556 6.588487 4.722502 27 C 5.225902 5.710173 7.008909 5.442207 4.126465 28 C 7.353927 7.816610 9.424306 7.674058 5.972484 29 C 6.587286 6.980543 8.277392 6.710088 5.511158 30 C 7.538319 7.938253 9.403754 7.727719 6.302813 31 C 8.919026 9.261883 10.705488 9.041721 7.719918 32 H 1.093368 2.820443 2.635104 2.149377 2.110273 33 H 2.842348 1.091645 3.462450 4.184178 2.624543 34 H 2.746433 1.088995 2.863223 4.224683 3.072418 35 H 2.167554 4.191488 3.541539 1.090542 2.755608 36 H 2.171108 4.245523 2.704377 1.092563 3.447507 37 H 2.163677 4.706016 4.018085 1.092474 2.726297 38 H 3.224474 2.424248 2.713656 3.780714 3.754841 39 H 3.754698 3.880209 2.130410 3.633876 4.938896 40 H 5.160680 5.067994 3.424296 5.641554 6.474510 41 H 5.625727 5.705993 3.422495 5.392237 7.024288 42 H 4.987985 2.864166 3.752816 6.272102 5.569151 43 H 4.950313 5.421717 7.181565 5.813790 3.495954 44 H 6.467530 4.458266 4.880743 7.254569 7.021145 45 H 6.338553 6.920681 8.607351 6.861659 4.845956 46 H 4.582932 5.062991 6.147824 4.727772 3.726465 47 H 8.289246 8.742343 10.415583 8.629916 6.866056 48 H 7.054460 7.380055 8.513190 7.064662 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370041 0.000000 18 C 6.630568 6.796721 0.000000 19 C 1.383866 2.783046 7.992313 0.000000 20 C 2.756219 1.390718 8.135586 2.424635 0.000000 21 C 3.512304 4.146538 6.839058 4.231720 4.779625 22 C 6.655567 7.280653 1.367525 8.010993 8.550835 23 C 2.364911 2.384075 8.635289 1.385967 1.384972 24 C 7.900563 7.769798 1.475712 9.254082 9.142640 25 C 4.684489 4.172284 7.311636 5.295943 4.835141 26 C 9.124128 9.134331 2.510017 10.489404 10.501578 27 C 8.073754 7.529234 2.484029 9.380220 8.907358 28 C 10.313419 10.123093 3.780479 11.671387 11.503203 29 C 9.392542 8.694772 3.763652 10.680789 10.061243 30 C 10.435014 9.928213 4.269689 11.759734 11.305447 31 C 11.782749 11.147591 5.704849 13.092452 12.514360 32 H 2.751612 3.851150 4.310070 3.981727 4.821379 33 H 4.138238 4.472316 3.619742 5.461273 5.724278 34 H 2.923666 4.160060 4.698854 4.202620 5.157636 35 H 4.564358 3.834124 4.110069 5.586244 4.990247 36 H 3.375657 3.006530 5.356523 4.162637 3.855326 37 H 4.557288 4.631815 4.321669 5.525758 5.585559 38 H 3.997467 2.872345 4.913080 5.045461 4.186704 39 H 3.350802 1.082976 6.587392 3.865987 2.145376 40 H 2.151580 3.865431 8.647430 1.082440 3.409957 41 H 3.839262 2.163306 8.902056 3.399868 1.083115 42 H 3.413546 4.633187 7.090596 4.060053 5.146659 43 H 7.572855 8.317720 2.212360 8.918020 9.575066 44 H 5.568963 4.711320 8.037545 6.063956 5.265377 45 H 9.262036 9.535402 2.740323 10.627924 10.875493 46 H 7.296811 6.558439 2.673270 8.561114 7.928205 47 H 11.252774 11.158097 4.654791 12.618398 12.535923 48 H 9.717881 8.765494 4.630823 10.952279 10.099650 21 22 23 24 25 21 C 0.000000 22 C 6.887868 0.000000 23 C 4.793415 8.844296 0.000000 24 C 7.843008 2.537891 9.783424 0.000000 25 C 2.091290 7.716060 5.337625 8.015720 0.000000 26 C 8.968688 3.031557 11.090659 1.400534 9.218968 27 C 7.911901 3.763490 9.721628 1.400282 7.722803 28 C 9.999145 4.411649 12.189209 2.421700 10.037975 29 C 9.059688 4.946477 10.951979 2.422021 8.678055 30 C 10.041083 5.207924 12.127725 2.794161 9.793650 31 C 11.273080 6.619128 13.399422 4.229344 10.874233 32 H 4.832750 4.221097 4.846615 5.693978 5.970481 33 H 3.238941 3.841572 6.110536 4.617482 3.884540 34 H 2.644525 4.519298 5.146393 5.957418 4.136242 35 H 6.343443 4.880626 5.735297 4.918596 6.513561 36 H 6.019895 5.791775 4.337535 6.413350 6.495723 37 H 6.910573 4.657021 5.955673 5.393450 7.551921 38 H 3.704654 5.656244 5.087351 5.588739 3.184479 39 H 4.595824 7.261606 3.369155 7.389791 4.182812 40 H 4.722260 8.516206 2.161391 9.973717 6.026541 41 H 5.584026 9.420643 2.144254 9.811992 5.308914 42 H 1.080325 6.935643 4.875524 8.213660 3.150648 43 H 7.626885 1.079885 9.814547 2.942672 8.520642 44 H 3.135550 8.553136 5.900954 8.605771 1.080411 45 H 9.184365 2.744551 11.344311 2.162202 9.659414 46 H 7.222115 4.025524 8.807357 2.146585 6.913862 47 H 10.899286 5.074796 13.184726 3.404352 11.000521 48 H 9.327064 5.884771 11.093236 3.404991 8.707494 26 27 28 29 30 26 C 0.000000 27 C 2.413662 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399908 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454139 1.435183 32 H 6.803827 6.149355 8.073738 7.527823 8.391050 33 H 5.757601 4.828406 6.832256 6.067006 6.965598 34 H 7.023577 6.362688 8.230851 7.672781 8.517514 35 H 6.212401 4.762321 7.163772 5.942890 7.048840 36 H 7.669823 6.423088 8.738895 7.661772 8.736554 37 H 6.492494 5.654679 7.606942 6.901306 7.786410 38 H 6.948220 5.177886 7.789905 6.254244 7.489511 39 H 8.782830 6.971214 9.663839 8.044087 9.336612 40 H 11.151023 10.207424 12.381738 11.535249 12.558782 41 H 11.193736 9.449273 12.122603 10.524536 11.819438 42 H 9.271006 8.448561 10.383649 9.653960 10.558282 43 H 2.929451 4.299333 4.257876 5.300029 5.282870 44 H 9.812773 8.162312 10.524500 8.998461 10.153303 45 H 1.084260 3.402125 2.131746 3.872911 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083963 3.408224 2.157638 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.279987 3.311360 0.000000 34 H 9.881820 2.593480 1.778241 0.000000 35 H 8.298186 3.058453 4.283878 4.731158 0.000000 36 H 10.024257 2.492574 4.743944 4.530544 1.775879 37 H 9.105307 2.474345 4.898135 4.856644 1.774418 38 H 8.656528 4.034875 2.572732 3.479119 3.481580 39 H 10.487019 4.307087 4.508510 4.617209 3.520260 40 H 13.918213 4.511749 6.141401 4.678027 6.461735 41 H 12.964793 5.797392 6.571417 6.157439 5.546231 42 H 11.838517 4.756490 3.632029 2.540598 6.742348 43 H 6.622781 5.156422 4.671920 5.293541 5.938730 44 H 11.138715 6.907519 4.774814 5.187908 7.120415 45 H 4.583628 6.828187 6.012222 7.076440 6.644657 46 H 4.597344 5.589877 4.283438 5.827729 3.960775 47 H 2.675815 8.947568 7.746802 9.088856 8.163840 48 H 2.675812 8.060003 6.517782 8.175847 6.188207 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980108 4.815734 0.000000 39 H 3.152707 4.691600 2.393510 0.000000 40 H 4.970415 6.179285 6.022939 4.948349 0.000000 41 H 4.520347 6.286970 4.733639 2.493937 4.298068 42 H 6.245967 7.042957 4.522040 5.253963 4.318969 43 H 6.830353 5.623633 6.644728 8.319432 9.355959 44 H 7.183448 8.308055 3.708322 4.557398 6.825480 45 H 7.949713 6.655143 7.500141 9.294541 11.201776 46 H 5.631637 5.100272 4.219335 5.944364 9.440623 47 H 9.706810 8.492886 8.836162 10.724674 13.291488 48 H 7.932206 7.349032 6.309660 8.009354 11.864023 41 42 43 44 45 41 H 0.000000 42 H 6.041783 0.000000 43 H 10.463845 7.606695 0.000000 44 H 5.539498 4.166572 9.360703 0.000000 45 H 11.637246 9.364784 2.295250 10.334950 0.000000 46 H 8.426149 7.828029 4.765979 7.323290 4.294928 47 H 13.175618 11.237187 4.714640 11.497303 2.454825 48 H 10.460105 10.014906 6.315960 8.904690 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478156 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9233537676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8812371189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001064 -0.000002986 -0.000001799 2 9 0.000000688 -0.000002300 -0.000000315 3 9 0.000000011 0.000002069 0.000000604 4 8 -0.000000383 0.000002256 0.000001178 5 7 0.000000910 0.000000028 0.000002816 6 7 -0.000000120 -0.000000411 -0.000002157 7 7 -0.000000761 -0.000000477 0.000003536 8 7 -0.000001072 -0.000001300 0.000005525 9 7 0.000000264 0.000001997 -0.000000663 10 6 -0.000000204 0.000000491 -0.000000589 11 6 -0.000000109 -0.000000641 -0.000001921 12 6 0.000000112 -0.000001536 0.000001797 13 6 0.000000344 0.000000740 0.000001440 14 6 -0.000000254 0.000001439 -0.000002543 15 6 -0.000000095 -0.000001649 -0.000002333 16 6 -0.000000354 -0.000000469 -0.000000924 17 6 -0.000000274 0.000002237 0.000000578 18 6 0.000000803 -0.000000954 -0.000001320 19 6 0.000000447 -0.000000189 0.000000293 20 6 -0.000000561 0.000002939 0.000000611 21 6 -0.000000124 -0.000001235 0.000004712 22 6 0.000000264 -0.000003737 -0.000002591 23 6 -0.000000934 0.000001336 0.000000199 24 6 -0.000000216 -0.000000760 -0.000001734 25 6 0.000001918 0.000001050 0.000006075 26 6 -0.000000381 -0.000001976 -0.000001841 27 6 -0.000000112 0.000000438 0.000000114 28 6 0.000001046 -0.000000657 -0.000002435 29 6 -0.000000157 0.000001953 -0.000001163 30 6 -0.000000116 0.000000255 -0.000000368 31 6 -0.000000973 0.000001328 -0.000000778 32 1 -0.000000090 -0.000001418 -0.000002199 33 1 0.000000250 -0.000001529 0.000001394 34 1 0.000000662 -0.000002479 0.000001149 35 1 -0.000000436 0.000002152 -0.000002826 36 1 -0.000000360 0.000001681 -0.000003113 37 1 -0.000000161 0.000000653 -0.000004367 38 1 -0.000000279 0.000001563 0.000001814 39 1 -0.000000790 0.000003429 0.000000647 40 1 0.000000108 -0.000001101 -0.000000326 41 1 -0.000000552 0.000004216 0.000000957 42 1 0.000000837 -0.000003208 0.000003789 43 1 0.000000565 -0.000004507 -0.000002249 44 1 -0.000000180 0.000001544 0.000006594 45 1 0.000000496 -0.000003004 -0.000002750 46 1 -0.000000418 0.000001737 -0.000000486 47 1 0.000000126 -0.000001827 -0.000002261 48 1 -0.000000446 0.000002822 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006594 RMS 0.000001859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000924 RMS 0.000000224 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -8.91D-11 DEPred=-1.61D-10 R= 5.54D-01 Trust test= 5.54D-01 RLast= 1.43D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00180 0.00318 0.00363 0.00538 0.00597 Eigenvalues --- 0.00756 0.00925 0.01165 0.01340 0.01505 Eigenvalues --- 0.01656 0.01815 0.01898 0.02089 0.02100 Eigenvalues --- 0.02152 0.02159 0.02178 0.02190 0.02196 Eigenvalues --- 0.02207 0.02213 0.02216 0.02219 0.02247 Eigenvalues --- 0.02253 0.02276 0.02286 0.02300 0.02436 Eigenvalues --- 0.02465 0.02510 0.02692 0.03158 0.03891 Eigenvalues --- 0.04906 0.05086 0.05306 0.05570 0.05611 Eigenvalues --- 0.05685 0.05936 0.06377 0.06541 0.06868 Eigenvalues --- 0.07603 0.08117 0.08473 0.09314 0.12751 Eigenvalues --- 0.14736 0.15201 0.15727 0.15924 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16017 Eigenvalues --- 0.16023 0.16103 0.16113 0.16418 0.17193 Eigenvalues --- 0.17736 0.19274 0.20227 0.21952 0.22206 Eigenvalues --- 0.22748 0.23027 0.23156 0.23762 0.23959 Eigenvalues --- 0.24136 0.24662 0.24775 0.24911 0.25018 Eigenvalues --- 0.25191 0.25418 0.25880 0.26374 0.27495 Eigenvalues --- 0.27925 0.28906 0.29345 0.30424 0.31677 Eigenvalues --- 0.32417 0.32594 0.33826 0.34243 0.34511 Eigenvalues --- 0.34542 0.34629 0.34727 0.34874 0.35155 Eigenvalues --- 0.35369 0.35492 0.35504 0.35580 0.35651 Eigenvalues --- 0.35703 0.35812 0.36000 0.36058 0.36137 Eigenvalues --- 0.36596 0.40319 0.41273 0.41975 0.42619 Eigenvalues --- 0.43165 0.43469 0.44369 0.45788 0.45994 Eigenvalues --- 0.46726 0.46834 0.47346 0.47657 0.47799 Eigenvalues --- 0.47956 0.49153 0.49734 0.50515 0.51913 Eigenvalues --- 0.52923 0.53706 0.54720 0.56308 0.61424 Eigenvalues --- 0.64479 0.65066 1.28371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.40563402D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80450933D-03 Quartic linear search produced a step of -0.27619. Iteration 1 RMS(Cart)= 0.00006904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53433 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53314 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 -0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 0.00000 2.64663 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61902 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 -0.00000 0.00001 0.00000 1.92108 A15 1.94511 0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94867 0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 -0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91845 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 0.00000 1.98580 A37 2.11332 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 -0.00000 0.00000 0.00000 2.06018 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 0.00000 -0.00001 -0.00000 2.14144 A56 2.21417 0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92095 0.00000 -0.00000 0.00000 0.00000 1.92095 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 -0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 -0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00001 -0.00001 0.00687 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00001 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00001 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84317 -0.00000 0.00001 -0.00001 -0.00000 -2.84317 D6 -0.75742 -0.00000 0.00001 -0.00002 -0.00001 -0.75742 D7 1.35577 0.00000 0.00001 -0.00001 -0.00000 1.35576 D8 3.03745 0.00000 0.00000 -0.00001 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00001 0.00001 0.00983 D10 -1.02795 0.00000 -0.00000 0.00000 0.00000 -1.02794 D11 1.05842 -0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97339 0.00000 0.00000 -0.00002 -0.00001 1.97338 D14 -2.22343 -0.00000 0.00000 -0.00002 -0.00002 -2.22345 D15 -0.16031 -0.00000 0.00000 -0.00002 -0.00002 -0.16032 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01599 D17 3.13214 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02903 0.00000 -0.00000 0.00001 0.00001 -3.02902 D19 0.11910 -0.00000 -0.00000 0.00001 0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00001 0.00001 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00074 -0.00000 -0.00000 -0.00001 -0.00002 -0.00076 D25 3.13553 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00001 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00844 0.00000 0.00000 0.00001 0.00001 -0.00842 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D30 -0.92118 -0.00000 0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98702 -0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 0.00000 -0.00000 0.00000 -0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 0.00000 -0.00000 0.00000 -0.00000 1.22535 D36 1.17484 0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23014 -0.00000 -0.00000 0.00001 0.00000 1.23014 D40 -0.85401 0.00000 -0.00000 0.00001 0.00001 -0.85401 D41 -2.96121 -0.00000 -0.00000 0.00001 0.00001 -2.96120 D42 -2.99825 0.00000 -0.00000 0.00000 0.00000 -2.99825 D43 1.20078 0.00000 -0.00000 0.00000 0.00000 1.20079 D44 -0.90641 0.00000 -0.00000 0.00001 0.00000 -0.90641 D45 -0.88804 -0.00000 -0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97219 -0.00000 -0.00000 0.00000 0.00000 -2.97219 D47 1.20380 -0.00000 -0.00000 0.00000 0.00000 1.20380 D48 -3.07156 0.00000 -0.00000 0.00000 -0.00000 -3.07156 D49 0.06357 0.00000 -0.00001 0.00001 0.00000 0.06357 D50 1.14876 -0.00000 -0.00000 0.00000 -0.00000 1.14876 D51 -1.99930 -0.00000 -0.00001 0.00001 0.00000 -1.99929 D52 -0.96994 -0.00000 -0.00001 0.00001 0.00000 -0.96994 D53 2.16519 0.00000 -0.00001 0.00001 0.00001 2.16520 D54 1.11857 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07149 0.00000 -0.00000 0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10828 -0.00000 -0.00000 0.00000 -0.00000 3.10828 D59 1.02060 -0.00000 -0.00000 0.00000 -0.00000 1.02059 D60 -3.12414 -0.00000 -0.00000 -0.00000 -0.00001 -3.12414 D61 1.05667 -0.00000 -0.00000 -0.00000 -0.00001 1.05666 D62 -1.03101 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 -0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22228 -0.00000 0.00000 0.00002 0.00002 -1.22226 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17095 D66 0.95995 0.00000 0.00000 0.00002 0.00002 0.95997 D67 -0.10476 -0.00000 0.00000 0.00001 0.00001 -0.10474 D68 3.02616 0.00000 0.00000 0.00002 0.00002 3.02618 D69 -0.00455 0.00000 -0.00000 0.00001 0.00000 -0.00454 D70 3.13086 0.00000 -0.00000 0.00001 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13277 D74 0.01626 -0.00000 0.00000 -0.00001 -0.00000 0.01625 D75 0.00276 0.00000 -0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 -0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 -0.00001 -0.00000 -0.00001 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00001 0.00001 -3.12333 D87 3.13045 -0.00000 -0.00000 -0.00001 -0.00001 3.13044 D88 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92631 0.00000 0.00001 0.00009 0.00011 -2.92620 D90 0.21691 0.00000 0.00002 0.00009 0.00010 0.21701 D91 0.22996 0.00000 0.00001 0.00010 0.00011 0.23007 D92 -2.91001 0.00000 0.00001 0.00009 0.00011 -2.90990 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 0.00000 0.00001 0.02403 D103 0.00932 -0.00000 -0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 0.00001 0.00001 -3.11918 D105 3.13282 0.00000 -0.00000 0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00001 -0.00001 3.12348 D112 -0.01141 0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.958612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701255 2.596213 2 9 0 -3.549682 -0.999960 1.766498 3 9 0 -6.991861 -0.956892 -1.399001 4 8 0 -0.814828 0.236487 -1.265618 5 7 0 -2.119226 2.019138 0.700658 6 7 0 1.555782 -1.052670 0.249862 7 7 0 -1.848938 2.725758 -0.421617 8 7 0 -3.658788 3.572171 0.623421 9 7 0 8.633186 0.990276 -1.670487 10 6 0 -1.514160 -0.222368 -0.134561 11 6 0 -0.878711 -1.580839 0.288865 12 6 0 -1.367234 0.817528 1.004045 13 6 0 -2.998766 -0.433042 -0.467690 14 6 0 -0.818967 -2.561877 -0.886486 15 6 0 0.489513 -1.408367 0.897839 16 6 0 -3.943042 -0.806171 0.487326 17 6 0 -3.470921 -0.247451 -1.767008 18 6 0 2.659042 -0.984248 1.074825 19 6 0 -5.286134 -0.988491 0.208138 20 6 0 -4.810078 -0.419755 -2.100273 21 6 0 -3.203829 2.529785 1.300468 22 6 0 2.417616 -1.300337 2.383230 23 6 0 -5.695394 -0.787372 -1.100664 24 6 0 3.954094 -0.573975 0.498420 25 6 0 -2.799265 3.644591 -0.422039 26 6 0 5.152294 -0.726693 1.207284 27 6 0 3.990521 -0.016895 -0.785763 28 6 0 6.357730 -0.324007 0.655527 29 6 0 5.190557 0.387293 -1.349094 30 6 0 6.379779 0.236107 -0.627255 31 6 0 7.625981 0.652909 -1.204323 32 1 0 -1.530188 -1.997608 1.061739 33 1 0 -0.313089 1.081621 1.107590 34 1 0 -1.735294 0.429400 1.952622 35 1 0 -0.160358 -2.178921 -1.666783 36 1 0 -1.815129 -2.714680 -1.308393 37 1 0 -0.436408 -3.527082 -0.546594 38 1 0 -1.012741 1.183286 -1.366090 39 1 0 -2.758126 0.033417 -2.532432 40 1 0 -5.983032 -1.275003 0.985262 41 1 0 -5.163982 -0.273250 -3.113400 42 1 0 -3.613198 2.120689 2.212696 43 1 0 3.102537 -1.307149 3.218088 44 1 0 -2.866867 4.390546 -1.200671 45 1 0 5.152810 -1.174413 2.194789 46 1 0 3.064230 0.097350 -1.336052 47 1 0 7.280743 -0.447044 1.210399 48 1 0 5.210206 0.820280 -2.342741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755399 4.676626 0.000000 4 O 4.599870 4.266375 6.292669 0.000000 5 N 5.073748 3.506733 6.083411 2.957286 0.000000 6 N 2.560115 5.326230 8.705752 3.094899 4.810916 7 N 5.960627 4.643420 6.400534 2.824569 1.353465 8 N 7.159262 4.714118 5.975949 4.773192 2.188178 9 N 9.348022 12.813906 15.748246 9.486679 11.058718 10 C 3.851061 2.891717 5.669527 1.406735 2.467397 11 C 2.834480 3.107234 6.372503 2.392316 3.829920 12 C 3.663069 2.940694 6.368644 2.407100 1.449622 13 C 5.014815 2.369916 4.133589 2.419617 2.855139 14 C 3.920862 4.115181 6.398693 2.823933 5.019502 15 C 1.745041 4.151682 7.839021 3.014532 4.311867 16 C 5.234256 1.352245 3.588348 3.734391 3.369598 17 C 6.251332 3.613604 3.610506 2.745982 3.613015 18 C 2.534341 6.247153 9.962956 4.362985 5.656163 19 C 6.542596 2.333213 2.343800 4.864680 4.395192 20 C 7.400055 4.108181 2.353821 4.133924 4.586295 21 C 5.942902 3.577136 5.813194 4.189432 1.340483 22 C 1.715558 6.006599 10.146993 5.111224 5.867956 23 C 7.497714 3.587463 1.341106 4.989532 4.889810 24 C 3.981608 7.622083 11.115789 5.148912 6.606842 25 C 7.097829 5.188899 6.301266 4.032963 2.089258 26 C 4.705625 8.724207 12.422810 6.530659 7.789177 27 C 4.968936 8.020917 11.039581 4.835890 6.609379 28 C 6.079611 9.992396 13.521582 7.446511 8.794950 29 C 6.287196 9.382066 12.256452 6.007858 7.765136 30 C 6.759431 10.288446 13.446917 7.222872 8.784967 31 C 8.190465 11.681318 14.707503 8.451296 10.023203 32 H 2.775271 2.360158 6.080148 3.304469 4.075733 33 H 3.334490 3.904187 7.419200 2.568678 2.075251 34 H 3.346108 2.317265 6.386445 3.352841 2.059633 35 H 4.387970 4.966375 6.945105 2.534455 5.202465 36 H 4.787571 3.924779 5.467777 3.116380 5.151485 37 H 3.827529 4.629170 7.092703 3.850279 5.928581 38 H 5.212911 4.584293 6.350694 0.972467 2.488857 39 H 6.458477 4.491684 4.493316 2.328618 3.847617 40 H 6.949007 2.570441 2.608379 5.836214 5.085407 41 H 8.352876 5.191096 2.597628 4.752817 5.391903 42 H 5.823000 3.153027 5.825051 4.845591 2.128032 43 H 2.452443 6.815681 11.105722 6.150787 6.683446 44 H 8.043871 6.190952 6.756478 4.633712 3.130111 45 H 4.439285 8.714772 12.667110 7.041148 8.081690 46 H 4.898200 7.387404 10.111397 3.882191 5.891492 47 H 6.780243 10.858778 14.518130 8.493299 9.731460 48 H 7.108244 9.845545 12.366868 6.148337 8.026215 6 7 8 9 10 6 N 0.000000 7 N 5.130255 0.000000 8 N 6.980003 2.254789 0.000000 9 N 7.612556 10.697967 12.767960 0.000000 10 C 3.203393 2.980927 4.424081 10.334321 0.000000 11 C 2.491434 4.471342 5.864662 10.046187 1.558373 12 C 3.551120 2.430204 3.603352 10.353326 1.548998 13 C 4.652175 3.361881 4.203318 11.780274 1.536039 14 C 3.034538 5.407035 6.926106 10.127963 2.553818 15 C 1.297430 4.929535 6.487639 8.869566 2.546988 16 C 5.509466 4.205469 4.389670 12.885841 2.574304 17 C 5.475754 3.644293 4.509873 12.167608 2.548416 18 C 1.379285 6.027053 7.802544 6.864829 4.411200 19 C 6.842344 5.099662 4.860077 14.184224 3.864218 20 C 6.815269 4.634705 4.967842 13.523840 3.842664 21 C 6.049104 2.199934 1.323612 12.300877 3.533927 22 C 2.314164 6.502314 7.985045 7.766134 4.791675 23 C 7.380641 5.253420 5.111345 14.449669 4.328430 24 C 2.458217 6.738686 8.669609 5.389336 5.515985 25 C 6.440664 1.321883 1.355364 11.802752 4.085035 26 C 3.736016 7.974333 9.821216 4.831786 6.818834 27 C 2.841355 6.461736 8.566161 4.832336 5.546872 28 C 4.873830 8.821037 10.747644 3.509328 7.912093 29 C 4.223948 7.475501 9.609639 3.509783 6.841052 30 C 5.069638 8.599560 10.652058 2.595178 7.922576 31 C 6.470778 9.730540 11.798675 1.159995 9.244061 32 H 3.327951 4.961062 5.978754 10.940140 2.140764 33 H 2.963709 2.720385 4.198924 9.368131 2.164693 34 H 3.990877 3.305024 3.917092 10.997585 2.197734 35 H 2.808399 5.334568 7.110492 9.347205 2.829943 36 H 4.068597 5.512339 6.830482 11.091668 2.771296 37 H 3.275038 6.411620 7.883658 10.194468 3.500351 38 H 3.769365 1.992605 4.082461 9.652658 1.934928 39 H 5.246956 3.539896 4.826322 11.463878 2.713422 40 H 7.577860 5.922510 5.387776 15.027252 4.725766 41 H 7.554751 5.218166 5.569264 13.929836 4.711398 42 H 6.375051 3.227742 2.152828 12.896932 3.924983 43 H 3.356721 7.350435 8.732444 7.730744 5.807831 44 H 7.161876 2.101101 2.150393 12.001408 4.923960 45 H 4.090987 8.430978 10.131313 5.633760 7.126061 46 H 2.472466 5.646586 7.817473 5.649994 4.744202 47 H 5.836488 9.802103 11.669274 3.492062 8.899983 48 H 4.856372 7.559966 9.748337 3.492508 7.154039 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526746 2.528207 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900586 3.870920 2.495299 0.000000 16 C 3.166957 3.088396 1.393893 3.837930 4.492072 17 C 3.567084 3.638463 1.394848 3.628326 4.912655 18 C 3.672786 4.411610 5.890159 4.293273 2.217669 19 C 4.447782 4.387819 2.448943 4.861001 5.831817 20 C 4.744654 4.798004 2.438515 4.689449 6.168606 21 C 4.829776 2.528393 3.456411 6.032856 5.414049 22 C 3.915459 4.551109 6.182001 4.770534 2.436316 23 C 5.075511 5.073311 2.792492 5.193678 6.529375 24 C 4.941022 5.523447 7.021075 5.352740 3.585954 25 C 5.612399 3.475156 4.082765 6.531273 6.171752 26 C 6.160040 6.702997 8.326557 6.588454 4.722495 27 C 5.225913 5.710097 7.008886 5.442264 4.126471 28 C 7.353920 7.816625 9.424305 7.674036 5.972480 29 C 6.587296 6.980471 8.277369 6.710140 5.511163 30 C 7.538319 7.938224 9.403740 7.727733 6.302812 31 C 8.919026 9.261851 10.705473 9.041736 7.719917 32 H 1.093367 2.820439 2.635099 2.149376 2.110275 33 H 2.842346 1.091645 3.462452 4.184175 2.624539 34 H 2.746430 1.088995 2.863229 4.224680 3.072413 35 H 2.167554 4.191489 3.541536 1.090542 2.755607 36 H 2.171108 4.245524 2.704376 1.092563 3.447505 37 H 2.163675 4.706013 4.018083 1.092474 2.726292 38 H 3.224473 2.424249 2.713657 3.780716 3.754838 39 H 3.754695 3.880217 2.130411 3.633872 4.938893 40 H 5.160677 5.068001 3.424297 5.641547 6.474509 41 H 5.625721 5.706001 3.422495 5.392228 7.024282 42 H 4.987970 2.864161 3.752804 6.272087 5.569140 43 H 4.950313 5.421724 7.181569 5.813782 3.495954 44 H 6.467528 4.458265 4.880744 7.254570 7.021142 45 H 6.338532 6.920742 8.607359 6.861591 4.845942 46 H 4.582953 5.062863 6.147787 4.727876 3.726476 47 H 8.289234 8.742381 10.415588 8.629874 6.866049 48 H 7.054477 7.379953 8.513158 7.064743 6.144361 16 17 18 19 20 16 C 0.000000 17 C 2.370040 0.000000 18 C 6.630564 6.796714 0.000000 19 C 1.383865 2.783045 7.992308 0.000000 20 C 2.756218 1.390718 8.135579 2.424635 0.000000 21 C 3.512298 4.146539 6.839050 4.231719 4.779630 22 C 6.655571 7.280653 1.367525 8.010995 8.550835 23 C 2.364911 2.384075 8.635284 1.385968 1.384971 24 C 7.900557 7.769789 1.475712 9.254075 9.142631 25 C 4.684490 4.172295 7.311626 5.295950 4.835157 26 C 9.124133 9.134327 2.510017 10.489405 10.501572 27 C 8.073731 7.529217 2.484027 9.380200 8.907344 28 C 10.313422 10.123088 3.780479 11.671386 11.503196 29 C 9.392520 8.694754 3.763651 10.680768 10.061227 30 C 10.435002 9.928200 4.269686 11.759722 11.305434 31 C 11.782736 11.147577 5.704846 13.092438 12.514347 32 H 2.751607 3.851143 4.310072 3.981719 4.821371 33 H 4.138242 4.472320 3.619730 5.461278 5.724284 34 H 2.923676 4.160069 4.698842 4.202631 5.157647 35 H 4.564354 3.834116 4.110070 5.586236 4.990238 36 H 3.375652 3.006526 5.356522 4.162628 3.855318 37 H 4.557283 4.631810 4.321668 5.525750 5.585552 38 H 3.997469 2.872350 4.913070 5.045463 4.186709 39 H 3.350802 1.082976 6.587386 3.865986 2.145375 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839261 2.163306 8.902048 3.399869 1.083115 42 H 3.413533 4.633181 7.090583 4.060045 5.146657 43 H 7.572861 8.317722 2.212359 8.918024 9.575068 44 H 5.568964 4.711330 8.037535 6.063962 5.265392 45 H 9.262050 9.535399 2.740322 10.627931 10.875487 46 H 7.296775 6.558415 2.673268 8.561084 7.928187 47 H 11.252784 11.158094 4.654791 12.618402 12.535918 48 H 9.717849 8.765471 4.630822 10.952251 10.099633 21 22 23 24 25 21 C 0.000000 22 C 6.887877 0.000000 23 C 4.793419 8.844297 0.000000 24 C 7.842989 2.537888 9.783416 0.000000 25 C 2.091290 7.716067 5.337639 8.015697 0.000000 26 C 8.968731 3.031564 11.090656 1.400534 9.219008 27 C 7.911802 3.763478 9.721612 1.400282 7.722692 28 C 9.999174 4.411652 12.189205 2.421700 10.038002 29 C 9.059590 4.946467 10.951963 2.422020 8.677942 30 C 10.041047 5.207919 12.127714 2.794159 9.793607 31 C 11.273039 6.619122 13.399410 4.229341 10.874184 32 H 4.832738 4.221099 4.846608 5.693980 5.970474 33 H 3.238945 3.841579 6.110543 4.617460 3.884540 34 H 2.644526 4.519300 5.146405 5.957398 4.136243 35 H 6.343438 4.880621 5.735288 4.918605 6.513563 36 H 6.019889 5.791768 4.337525 6.413356 6.495728 37 H 6.910564 4.657007 5.955665 5.393459 7.551920 38 H 3.704654 5.656247 5.087356 5.588722 3.184482 39 H 4.595827 7.261607 3.369154 7.389783 4.182825 40 H 4.722259 8.516210 2.161390 9.973712 6.026547 41 H 5.584034 9.420641 2.144254 9.811982 5.308934 42 H 1.080325 6.935648 4.875522 8.213638 3.150649 43 H 7.626899 1.079885 9.814550 2.942667 8.520653 44 H 3.135550 8.553143 5.900966 8.605748 1.080411 45 H 9.184460 2.744569 11.344310 2.162201 9.659508 46 H 7.221948 4.025507 8.807335 2.146585 6.913676 47 H 10.899352 5.074805 13.184725 3.404352 11.000586 48 H 9.326916 5.884758 11.093216 3.404991 8.707322 26 27 28 29 30 26 C 0.000000 27 C 2.413663 0.000000 28 C 1.385521 2.788425 0.000000 29 C 2.788816 1.385928 2.426261 0.000000 30 C 2.408160 2.407840 1.399908 1.399342 0.000000 31 C 3.719983 3.720269 2.453949 2.454139 1.435183 32 H 6.803820 6.149366 8.073735 7.527833 8.391052 33 H 5.757634 4.828310 6.832274 6.066918 6.965562 34 H 7.023599 6.362616 8.230863 7.672712 8.517484 35 H 6.212367 4.762389 7.163749 5.942952 7.048856 36 H 7.669792 6.423142 8.738874 7.661823 8.736568 37 H 6.492446 5.654759 7.606910 6.901381 7.786430 38 H 6.948232 5.177822 7.789910 6.254182 7.489485 39 H 8.782824 6.971199 9.663832 8.044071 9.336600 40 H 11.151028 10.207405 12.381741 11.535230 12.558772 41 H 11.193725 9.449261 12.122592 10.524522 11.819424 42 H 9.271045 8.448464 10.383675 9.653864 10.558246 43 H 2.929465 4.299313 4.257883 5.300010 5.282860 44 H 9.812815 8.162197 10.524527 8.998341 10.153258 45 H 1.084260 3.402125 2.131748 3.872913 3.385107 46 H 3.392289 1.083460 3.871831 2.146044 3.393305 47 H 2.146743 3.872370 1.083962 3.408225 2.157638 48 H 3.872875 2.147715 3.408198 1.084066 2.156862 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279949 3.311356 0.000000 34 H 9.881787 2.593474 1.778240 0.000000 35 H 8.298205 3.058454 4.283877 4.731157 0.000000 36 H 10.024272 2.492571 4.743943 4.530544 1.775879 37 H 9.105330 2.474345 4.898129 4.856638 1.774419 38 H 8.656499 4.034872 2.572730 3.479120 3.481582 39 H 10.487007 4.307083 4.508514 4.617217 3.520253 40 H 13.918202 4.511743 6.141408 4.678039 6.461728 41 H 12.964779 5.797384 6.571423 6.157451 5.546218 42 H 11.838476 4.756469 3.632030 2.540595 6.742336 43 H 6.622770 5.156425 4.671929 5.293545 5.938724 44 H 11.138662 6.907512 4.774813 5.187909 7.120418 45 H 4.583627 6.828171 6.012299 7.076499 6.644587 46 H 4.597344 5.589895 4.283276 5.827612 3.960904 47 H 2.675812 8.947561 7.746848 9.088892 8.163795 48 H 2.675813 8.060018 6.517658 8.175751 6.188303 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980113 4.815735 0.000000 39 H 3.152706 4.691597 2.393517 0.000000 40 H 4.970406 6.179278 6.022942 4.948349 0.000000 41 H 4.520337 6.286961 4.733645 2.493935 4.298067 42 H 6.245952 7.042939 4.522035 5.253959 4.318962 43 H 6.830346 5.623617 6.644733 8.319433 9.355967 44 H 7.183453 8.308055 3.708324 4.557410 6.825484 45 H 7.949647 6.655043 7.500175 9.294535 11.201788 46 H 5.631734 5.100413 4.219224 5.944345 9.440593 47 H 9.706769 8.492824 8.836184 10.724668 13.291498 48 H 7.932286 7.349146 6.309571 8.009335 11.863996 41 42 43 44 45 41 H 0.000000 42 H 6.041785 0.000000 43 H 10.463844 7.606706 0.000000 44 H 5.539518 4.166573 9.360713 0.000000 45 H 11.637232 9.364876 2.295295 10.335045 0.000000 46 H 8.426137 7.827870 4.765951 7.323098 4.294927 47 H 13.175607 11.237250 4.714657 11.497370 2.454829 48 H 10.460091 10.014765 6.315936 8.904507 4.956942 46 47 48 46 H 0.000000 47 H 4.955781 0.000000 48 H 2.478158 4.303259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627177 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9243597100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8822430117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 0.000004 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 3338 2793. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000837 -0.000003945 -0.000002486 2 9 0.000000624 -0.000002314 -0.000000076 3 9 -0.000000453 0.000002049 0.000000423 4 8 -0.000000876 0.000002475 0.000000816 5 7 -0.000000497 -0.000000408 0.000002927 6 7 -0.000000356 -0.000001110 -0.000001319 7 7 0.000000408 0.000000754 0.000004363 8 7 0.000000694 -0.000000837 0.000006050 9 7 -0.000000739 0.000001731 -0.000000325 10 6 -0.000000106 -0.000000011 0.000000199 11 6 -0.000000043 -0.000000269 -0.000001963 12 6 0.000000218 -0.000001725 0.000001123 13 6 0.000000158 0.000000969 0.000000726 14 6 -0.000000291 0.000001218 -0.000002801 15 6 0.000000143 -0.000000590 -0.000002100 16 6 0.000000583 -0.000000220 -0.000000562 17 6 -0.000000229 0.000002423 0.000000594 18 6 0.000000976 -0.000001222 -0.000001229 19 6 -0.000000564 -0.000000191 -0.000000475 20 6 -0.000000502 0.000002805 0.000000626 21 6 0.000000098 -0.000001673 0.000004432 22 6 0.000000440 -0.000003067 -0.000002464 23 6 -0.000000074 0.000001386 0.000000859 24 6 0.000000028 -0.000001062 -0.000001722 25 6 0.000000195 -0.000000192 0.000004991 26 6 -0.000000222 -0.000001569 -0.000002375 27 6 -0.000000170 0.000000609 -0.000000218 28 6 0.000000023 -0.000000923 -0.000002312 29 6 -0.000000118 0.000001574 -0.000000502 30 6 -0.000000318 0.000000426 -0.000000625 31 6 0.000000613 0.000001750 -0.000001305 32 1 0.000000070 -0.000001668 -0.000001903 33 1 0.000000345 -0.000001466 0.000001439 34 1 0.000000392 -0.000002411 0.000001105 35 1 -0.000000475 0.000002141 -0.000002634 36 1 -0.000000447 0.000001621 -0.000003196 37 1 -0.000000135 0.000000579 -0.000004542 38 1 -0.000000210 0.000001732 0.000001660 39 1 -0.000000593 0.000003475 0.000000730 40 1 0.000000314 -0.000001122 -0.000000199 41 1 -0.000000596 0.000004228 0.000001005 42 1 0.000000500 -0.000002952 0.000003861 43 1 0.000000707 -0.000004352 -0.000002306 44 1 -0.000000224 0.000001689 0.000006655 45 1 0.000000449 -0.000003105 -0.000002329 46 1 -0.000000410 0.000001668 -0.000000531 47 1 0.000000266 -0.000001793 -0.000002131 48 1 -0.000000431 0.000002895 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006655 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000927 RMS 0.000000198 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= 4.09D-11 DEPred=-3.96D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 2.24D-04 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00157 0.00324 0.00358 0.00545 0.00616 Eigenvalues --- 0.00761 0.00921 0.01204 0.01360 0.01490 Eigenvalues --- 0.01666 0.01824 0.01899 0.02084 0.02100 Eigenvalues --- 0.02152 0.02159 0.02170 0.02190 0.02199 Eigenvalues --- 0.02207 0.02215 0.02217 0.02221 0.02247 Eigenvalues --- 0.02253 0.02276 0.02287 0.02308 0.02438 Eigenvalues --- 0.02465 0.02509 0.02717 0.03066 0.03873 Eigenvalues --- 0.04919 0.05063 0.05315 0.05552 0.05611 Eigenvalues --- 0.05694 0.05950 0.06410 0.06526 0.06879 Eigenvalues --- 0.07631 0.08303 0.08443 0.09312 0.12742 Eigenvalues --- 0.14706 0.15169 0.15594 0.15926 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16021 Eigenvalues --- 0.16025 0.16098 0.16134 0.16433 0.17216 Eigenvalues --- 0.17574 0.19244 0.19942 0.21939 0.22238 Eigenvalues --- 0.22720 0.22958 0.23230 0.23842 0.23987 Eigenvalues --- 0.24143 0.24698 0.24709 0.24941 0.25019 Eigenvalues --- 0.25186 0.25498 0.25856 0.26474 0.27414 Eigenvalues --- 0.27933 0.28834 0.29372 0.30569 0.31701 Eigenvalues --- 0.32412 0.32858 0.34021 0.34512 0.34538 Eigenvalues --- 0.34543 0.34649 0.34702 0.34923 0.35121 Eigenvalues --- 0.35462 0.35494 0.35506 0.35603 0.35679 Eigenvalues --- 0.35696 0.35796 0.36031 0.36082 0.36197 Eigenvalues --- 0.36655 0.40490 0.41745 0.42005 0.42698 Eigenvalues --- 0.43090 0.43416 0.44275 0.45663 0.46232 Eigenvalues --- 0.46644 0.46823 0.47318 0.47661 0.47835 Eigenvalues --- 0.47930 0.49099 0.49813 0.50167 0.51869 Eigenvalues --- 0.52985 0.53607 0.54639 0.56316 0.61644 Eigenvalues --- 0.64660 0.65044 1.28701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.64916457D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33587 0.66413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64663 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 -0.00000 -0.00000 0.00000 -0.00000 1.92108 A15 1.94511 0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91845 0.00000 0.00000 -0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98580 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06018 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92095 -0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 0.00000 2.08826 A79 2.09988 0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00687 0.00000 0.00001 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00001 0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84317 -0.00000 0.00000 -0.00000 -0.00000 -2.84317 D6 -0.75742 0.00000 0.00000 -0.00000 -0.00000 -0.75742 D7 1.35576 -0.00000 0.00000 -0.00000 -0.00000 1.35576 D8 3.03744 -0.00000 0.00000 0.00000 0.00000 3.03745 D9 0.00983 -0.00000 -0.00001 0.00001 -0.00000 0.00983 D10 -1.02794 0.00000 -0.00000 0.00000 -0.00000 -1.02795 D11 1.05841 -0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 0.00000 0.00001 -0.00000 0.00000 1.97338 D14 -2.22345 -0.00000 0.00001 -0.00001 0.00000 -2.22344 D15 -0.16032 0.00000 0.00001 -0.00001 0.00000 -0.16032 D16 -0.01599 0.00000 0.00000 -0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 -0.00001 0.00000 -0.00000 -3.02903 D19 0.11911 0.00000 -0.00001 0.00000 -0.00001 0.11910 D20 -0.00637 -0.00000 -0.00001 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 0.00000 0.00001 -0.00001 0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13411 0.00000 0.00000 -0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00001 0.00001 -0.00000 -0.00842 D29 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 -0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23014 -0.00000 -0.00000 0.00000 0.00000 1.23014 D40 -0.85401 -0.00000 -0.00000 0.00001 0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 0.00001 0.00000 -2.96120 D42 -2.99825 0.00000 -0.00000 0.00001 0.00001 -2.99824 D43 1.20079 0.00000 -0.00000 0.00001 0.00001 1.20079 D44 -0.90641 0.00000 -0.00000 0.00001 0.00001 -0.90640 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88804 D46 -2.97219 0.00000 -0.00000 0.00001 0.00001 -2.97219 D47 1.20380 0.00000 -0.00000 0.00001 0.00000 1.20380 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06357 0.00000 -0.00000 0.00001 0.00001 0.06358 D50 1.14876 -0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 -0.00000 -0.00000 0.00001 0.00001 -1.99929 D52 -0.96994 -0.00000 -0.00000 0.00000 0.00000 -0.96994 D53 2.16520 -0.00000 -0.00000 0.00001 0.00001 2.16520 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10828 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 -0.00001 0.00000 -0.00001 1.92999 D64 -1.22226 -0.00000 -0.00001 0.00000 -0.00001 -1.22227 D65 -2.17095 0.00000 -0.00001 0.00000 -0.00001 -2.17096 D66 0.95997 -0.00000 -0.00001 0.00000 -0.00001 0.95996 D67 -0.10474 -0.00000 -0.00001 0.00000 -0.00001 -0.10475 D68 3.02618 -0.00000 -0.00001 0.00000 -0.00001 3.02617 D69 -0.00454 0.00000 -0.00000 0.00001 0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 0.00001 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D73 -3.13277 -0.00000 0.00000 -0.00001 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00001 -0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00001 -0.00000 0.00301 D86 -3.12333 -0.00000 -0.00000 -0.00000 -0.00001 -3.12334 D87 3.13044 0.00000 0.00001 -0.00000 0.00001 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92620 -0.00000 -0.00007 -0.00000 -0.00007 -2.92627 D90 0.21701 -0.00000 -0.00007 -0.00000 -0.00007 0.21694 D91 0.23007 -0.00000 -0.00007 -0.00000 -0.00008 0.22999 D92 -2.90990 -0.00000 -0.00007 -0.00001 -0.00008 -2.90998 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00001 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00001 -0.00000 -0.00001 -3.11919 D105 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.194965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701252 2.596204 2 9 0 -3.549683 -0.999967 1.766490 3 9 0 -6.991855 -0.956902 -1.399017 4 8 0 -0.814832 0.236518 -1.265611 5 7 0 -2.119244 2.019137 0.700683 6 7 0 1.555787 -1.052666 0.249857 7 7 0 -1.848961 2.725768 -0.421586 8 7 0 -3.658813 3.572161 0.623465 9 7 0 8.633203 0.990232 -1.670500 10 6 0 -1.514161 -0.222355 -0.134560 11 6 0 -0.878709 -1.580828 0.288853 12 6 0 -1.367241 0.817530 1.004057 13 6 0 -2.998766 -0.433031 -0.467693 14 6 0 -0.818960 -2.561855 -0.886506 15 6 0 0.489515 -1.408360 0.897830 16 6 0 -3.943042 -0.806172 0.487319 17 6 0 -3.470918 -0.247436 -1.767011 18 6 0 2.659046 -0.984245 1.074822 19 6 0 -5.286132 -0.988499 0.208126 20 6 0 -4.810073 -0.419748 -2.100280 21 6 0 -3.203847 2.529772 1.300501 22 6 0 2.417615 -1.300336 2.383226 23 6 0 -5.695390 -0.787376 -1.100675 24 6 0 3.954100 -0.573979 0.498417 25 6 0 -2.799293 3.644595 -0.421997 26 6 0 5.152290 -0.726621 1.207315 27 6 0 3.990541 -0.016982 -0.785801 28 6 0 6.357727 -0.323945 0.655555 29 6 0 5.190579 0.387196 -1.349135 30 6 0 6.379791 0.236083 -0.627263 31 6 0 7.625995 0.652875 -1.204334 32 1 0 -1.530184 -1.997607 1.061723 33 1 0 -0.313098 1.081630 1.107601 34 1 0 -1.735296 0.429390 1.952631 35 1 0 -0.160354 -2.178890 -1.666800 36 1 0 -1.815122 -2.714659 -1.308415 37 1 0 -0.436397 -3.527062 -0.546624 38 1 0 -1.012750 1.183316 -1.366074 39 1 0 -2.758123 0.033441 -2.532432 40 1 0 -5.983029 -1.275019 0.985248 41 1 0 -5.163975 -0.273239 -3.113407 42 1 0 -3.613212 2.120664 2.212725 43 1 0 3.102534 -1.307154 3.218087 44 1 0 -2.866902 4.390558 -1.200622 45 1 0 5.152797 -1.174271 2.194852 46 1 0 3.064259 0.097208 -1.336117 47 1 0 7.280731 -0.446923 1.210456 48 1 0 5.210239 0.820118 -2.342810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755395 4.676626 0.000000 4 O 4.599869 4.266374 6.292667 0.000000 5 N 5.073742 3.506721 6.083410 2.957285 0.000000 6 N 2.560114 5.326235 8.705753 3.094910 4.810932 7 N 5.960622 4.643408 6.400530 2.824565 1.353465 8 N 7.159253 4.714104 5.975953 4.773191 2.188177 9 N 9.348025 12.813919 15.748252 9.486694 11.058764 10 C 3.851058 2.891716 5.669527 1.406735 2.467395 11 C 2.834480 3.107236 6.372499 2.392318 3.829919 12 C 3.663064 2.940689 6.368646 2.407098 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855134 14 C 3.920865 4.115183 6.398684 2.823938 5.019501 15 C 1.745042 4.151684 7.839019 3.014535 4.311870 16 C 5.234253 1.352245 3.588348 3.734389 3.369589 17 C 6.251328 3.613604 3.610506 2.745981 3.613016 18 C 2.534341 6.247157 9.962957 4.362994 5.656177 19 C 6.542593 2.333213 2.343800 4.864678 4.395186 20 C 7.400050 4.108181 2.353821 4.133922 4.586296 21 C 5.942893 3.577122 5.813200 4.189432 1.340483 22 C 1.715558 6.006599 10.146991 5.111227 5.867959 23 C 7.497710 3.587463 1.341106 4.989531 4.889809 24 C 3.981609 7.622089 11.115791 5.148923 6.606865 25 C 7.097822 5.188884 6.301263 4.032960 2.089256 26 C 4.705625 8.724204 12.422811 6.530661 7.789163 27 C 4.968940 8.020937 11.039587 4.835916 6.609454 28 C 6.079611 9.992396 13.521584 7.446516 8.794948 29 C 6.287200 9.382086 12.256459 6.007882 7.765211 30 C 6.759434 10.288456 13.446922 7.222886 8.785005 31 C 8.190468 11.681330 14.707508 8.451311 10.023245 32 H 2.775271 2.360161 6.080144 3.304471 4.075730 33 H 3.334490 3.904186 7.419200 2.568674 2.075250 34 H 3.346098 2.317263 6.386451 3.352840 2.059633 35 H 4.387974 4.966376 6.945096 2.534460 5.202466 36 H 4.787574 3.924783 5.467767 3.116386 5.151484 37 H 3.827534 4.629175 7.092695 3.850284 5.928581 38 H 5.212910 4.584290 6.350694 0.972467 2.488857 39 H 6.458474 4.491684 4.493316 2.328617 3.847621 40 H 6.949003 2.570441 2.608380 5.836212 5.085398 41 H 8.352871 5.191095 2.597628 4.752815 5.391906 42 H 5.822989 3.153014 5.825059 4.845592 2.128032 43 H 2.452442 6.815680 11.105719 6.150790 6.683450 44 H 8.043866 6.190937 6.756473 4.633709 3.130110 45 H 4.439283 8.714760 12.667111 7.041145 8.081645 46 H 4.898205 7.387435 10.111405 3.882231 5.891609 47 H 6.780241 10.858771 14.518131 8.493299 9.731436 48 H 7.108249 9.845572 12.366876 6.148367 8.026320 6 7 8 9 10 6 N 0.000000 7 N 5.130273 0.000000 8 N 6.980018 2.254789 0.000000 9 N 7.612557 10.698020 12.768018 0.000000 10 C 3.203400 2.980923 4.424080 10.334335 0.000000 11 C 2.491434 4.471340 5.864660 10.046187 1.558374 12 C 3.551132 2.430202 3.603352 10.353355 1.548998 13 C 4.652179 3.361873 4.203315 11.780285 1.536038 14 C 3.034534 5.407033 6.926105 10.127949 2.553818 15 C 1.297429 4.929538 6.487641 8.869566 2.546990 16 C 5.509470 4.205458 4.389661 12.885851 2.574303 17 C 5.475757 3.644291 4.509878 12.167616 2.548416 18 C 1.379286 6.027069 7.802557 6.864830 4.411206 19 C 6.842347 5.099653 4.860072 14.184234 3.864217 20 C 6.815270 4.634703 4.967849 13.523846 3.842663 21 C 6.049118 2.199935 1.323611 12.300926 3.533927 22 C 2.314163 6.502319 7.985046 7.766140 4.791676 23 C 7.380643 5.253415 5.111348 14.449677 4.328430 24 C 2.458217 6.738713 8.669634 5.389338 5.515993 25 C 6.440681 1.321883 1.355364 11.802812 4.085032 26 C 3.736022 7.974322 9.821198 4.831787 6.818833 27 C 2.841347 6.461819 8.566247 4.832337 5.546894 28 C 4.873834 8.821038 10.747639 3.509328 7.912094 29 C 4.223943 7.475587 9.609729 3.509784 6.841074 30 C 5.069638 8.599604 10.652103 2.595178 7.922588 31 C 6.470778 9.730589 11.798727 1.159995 9.244074 32 H 3.327951 4.961058 5.978750 10.940140 2.140764 33 H 2.963727 2.720381 4.198921 9.368164 2.164692 34 H 3.990884 3.305023 3.917092 10.997608 2.197735 35 H 2.808397 5.334569 7.110493 9.347191 2.829944 36 H 4.068595 5.512337 6.830481 11.091655 2.771299 37 H 3.275029 6.411619 7.883657 10.194444 3.500352 38 H 3.769380 1.992602 4.082462 9.652687 1.934929 39 H 5.246959 3.539897 4.826331 11.463886 2.713423 40 H 7.577862 5.922500 5.387767 15.027262 4.725765 41 H 7.554750 5.218167 5.569276 13.929840 4.711397 42 H 6.375063 3.227743 2.152829 12.896976 3.924984 43 H 3.356721 7.350441 8.732445 7.730754 5.807831 44 H 7.161895 2.101101 2.150393 12.001475 4.923957 45 H 4.091000 8.430935 10.131256 5.633759 7.126054 46 H 2.472450 5.646718 7.817605 5.649995 4.744237 47 H 5.836494 9.802082 11.669242 3.492063 8.899979 48 H 4.856363 7.560086 9.748467 3.492509 7.154067 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166957 3.088393 1.393893 3.837929 4.492072 17 C 3.567080 3.638464 1.394848 3.628319 4.912652 18 C 3.672787 4.411620 5.890163 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.860997 5.831816 20 C 4.744649 4.798005 2.438515 4.689440 6.168603 21 C 4.829775 2.528393 3.456410 6.032856 5.414051 22 C 3.915460 4.551110 6.182001 4.770535 2.436317 23 C 5.075508 5.073312 2.792492 5.193670 6.529372 24 C 4.941022 5.523463 7.021081 5.352735 3.585955 25 C 5.612397 3.475155 4.082758 6.531272 6.171755 26 C 6.160047 6.702984 8.326557 6.588475 4.722501 27 C 5.225905 5.710151 7.008901 5.442226 4.126466 28 C 7.353926 7.816621 9.424306 7.674050 5.972484 29 C 6.587289 6.980523 8.277384 6.710104 5.511159 30 C 7.538319 7.938249 9.403750 7.727722 6.302813 31 C 8.919026 9.261879 10.705483 9.041724 7.719917 32 H 1.093368 2.820439 2.635098 2.149375 2.110275 33 H 2.842349 1.091645 3.462450 4.184178 2.624546 34 H 2.746429 1.088995 2.863231 4.224679 3.072411 35 H 2.167554 4.191489 3.541534 1.090542 2.755608 36 H 2.171108 4.245525 2.704377 1.092563 3.447505 37 H 2.163675 4.706013 4.018083 1.092474 2.726291 38 H 3.224476 2.424249 2.713656 3.780720 3.754843 39 H 3.754692 3.880219 2.130411 3.633866 4.938891 40 H 5.160675 5.067999 3.424297 5.641544 6.474508 41 H 5.625715 5.706003 3.422495 5.392217 7.024278 42 H 4.987969 2.864162 3.752805 6.272086 5.569141 43 H 4.950313 5.421725 7.181568 5.813783 3.495954 44 H 6.467526 4.458264 4.880736 7.254569 7.021145 45 H 6.338547 6.920706 8.607355 6.861636 4.845953 46 H 4.582938 5.062950 6.147811 4.727807 3.726467 47 H 8.289243 8.742361 10.415586 8.629901 6.866055 48 H 7.054465 7.380025 8.513179 7.064687 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796717 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756218 1.390718 8.135581 2.424634 0.000000 21 C 3.512292 4.146545 6.839062 4.231716 4.779638 22 C 6.655570 7.280652 1.367525 8.010994 8.550833 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900562 7.769793 1.475712 9.254080 9.142634 25 C 4.684479 4.172295 7.311641 5.295940 4.835158 26 C 9.124131 9.134328 2.510017 10.489405 10.501573 27 C 8.073746 7.529226 2.484027 9.380213 8.907350 28 C 10.313423 10.123090 3.780479 11.671388 11.503198 29 C 9.392535 8.694764 3.763652 10.680781 10.061234 30 C 10.435011 9.928207 4.269688 11.759730 11.305439 31 C 11.782746 11.147585 5.704848 13.092447 12.514353 32 H 2.751607 3.851141 4.310072 3.981718 4.821367 33 H 4.138241 4.472319 3.619745 5.461278 5.724284 34 H 2.923678 4.160073 4.698846 4.202635 5.157652 35 H 4.564352 3.834109 4.110071 5.586232 4.990228 36 H 3.375652 3.006520 5.356523 4.162624 3.855308 37 H 4.557284 4.631804 4.321664 5.525747 5.585543 38 H 3.997466 2.872350 4.913082 5.045462 4.186710 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839261 2.163306 8.902048 3.399868 1.083115 42 H 3.413529 4.633189 7.090593 4.060046 5.146667 43 H 7.572860 8.317720 2.212360 8.918022 9.575065 44 H 5.568951 4.711329 8.037552 6.063951 5.265391 45 H 9.262044 9.535400 2.740323 10.627927 10.875489 46 H 7.296798 6.558428 2.673268 8.561102 7.928196 47 H 11.252780 11.158094 4.654791 12.618400 12.535919 48 H 9.717870 8.765484 4.630822 10.952268 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887878 0.000000 23 C 4.793423 8.844295 0.000000 24 C 7.843011 2.537890 9.783420 0.000000 25 C 2.091290 7.716071 5.337636 8.015725 0.000000 26 C 8.968712 3.031560 11.090657 1.400534 9.218995 27 C 7.911879 3.763485 9.721621 1.400282 7.722781 28 C 9.999168 4.411651 12.189207 2.421700 10.038001 29 C 9.059669 4.946474 10.951972 2.422021 8.678035 30 C 10.041086 5.207923 12.127720 2.794160 9.793655 31 C 11.273084 6.619127 13.399417 4.229343 10.874239 32 H 4.832735 4.221099 4.846604 5.693980 5.970470 33 H 3.238943 3.841585 6.110543 4.617481 3.884537 34 H 2.644527 4.519296 5.146411 5.957408 4.136242 35 H 6.343439 4.880624 5.735280 4.918601 6.513564 36 H 6.019889 5.791769 4.337517 6.413352 6.495725 37 H 6.910564 4.657007 5.955658 5.393448 7.551919 38 H 3.704656 5.656252 5.087355 5.588740 3.184480 39 H 4.595836 7.261606 3.369155 7.389787 4.182830 40 H 4.722253 8.516209 2.161390 9.973715 6.026535 41 H 5.584045 9.420638 2.144255 9.811983 5.308939 42 H 1.080325 6.935646 4.875529 8.213657 3.150650 43 H 7.626898 1.079885 9.814548 2.942671 8.520657 44 H 3.135550 8.553149 5.900961 8.605778 1.080411 45 H 9.184405 2.744558 11.344310 2.162202 9.659457 46 H 7.222068 4.025517 8.807347 2.146585 6.913813 47 H 10.899321 5.074800 13.184725 3.404352 11.000560 48 H 9.327029 5.884767 11.093227 3.404991 8.707456 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435183 32 H 6.803827 6.149360 8.073739 7.527827 8.391052 33 H 5.757619 4.828377 6.832269 6.066981 6.965592 34 H 7.023581 6.362661 8.230853 7.672756 8.517503 35 H 6.212391 4.762345 7.163765 5.942911 7.048846 36 H 7.669812 6.423108 8.738888 7.661789 8.736558 37 H 6.492472 5.654701 7.606926 6.901326 7.786410 38 H 6.948230 5.177871 7.789914 6.254230 7.489510 39 H 8.782826 6.971207 9.663836 8.044079 9.336606 40 H 11.151026 10.207417 12.381741 11.535243 12.558780 41 H 11.193727 9.449263 12.122593 10.524525 11.819427 42 H 9.271025 8.448535 10.383666 9.653937 10.558280 43 H 2.929457 4.299327 4.257881 5.300025 5.282869 44 H 9.812803 8.162291 10.524529 8.998442 10.153311 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279980 3.311360 0.000000 34 H 9.881809 2.593473 1.778241 0.000000 35 H 8.298192 3.058453 4.283879 4.731157 0.000000 36 H 10.024261 2.492571 4.743946 4.530545 1.775879 37 H 9.105307 2.474345 4.898133 4.856637 1.774418 38 H 8.656526 4.034875 2.572726 3.479121 3.481587 39 H 10.487014 4.307081 4.508513 4.617222 3.520246 40 H 13.918210 4.511742 6.141407 4.678042 6.461725 41 H 12.964782 5.797379 6.571422 6.157456 5.546206 42 H 11.838516 4.756466 3.632030 2.540596 6.742337 43 H 6.622780 5.156423 4.671936 5.293539 5.938727 44 H 11.138723 6.907508 4.774809 5.187908 7.120419 45 H 4.583627 6.828184 6.012256 7.076456 6.644636 46 H 4.597344 5.589883 4.283385 5.827686 3.960821 47 H 2.675813 8.947568 7.746825 9.088866 8.163826 48 H 2.675812 8.060008 6.517743 8.175814 6.188239 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815739 0.000000 39 H 3.152701 4.691591 2.393519 0.000000 40 H 4.970403 6.179276 6.022940 4.948348 0.000000 41 H 4.520326 6.286949 4.733645 2.493934 4.298068 42 H 6.245951 7.042938 4.522038 5.253969 4.318958 43 H 6.830346 5.623617 6.644737 8.319433 9.355964 44 H 7.183451 8.308054 3.708322 4.557413 6.825470 45 H 7.949691 6.655104 7.500159 9.294538 11.201782 46 H 5.631671 5.100316 4.219304 5.944356 9.440612 47 H 9.706796 8.492859 8.836176 10.724670 13.291493 48 H 7.932233 7.349065 6.309637 8.009346 11.864014 41 42 43 44 45 41 H 0.000000 42 H 6.041798 0.000000 43 H 10.463841 7.606703 0.000000 44 H 5.539521 4.166574 9.360719 0.000000 45 H 11.637236 9.364819 2.295266 10.334995 0.000000 46 H 8.426139 7.827980 4.765970 7.323242 4.294927 47 H 13.175609 11.237217 4.714649 11.497346 2.454827 48 H 10.460094 10.014869 6.315954 8.904652 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478157 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237334621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816167774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1995 883. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000003715 -0.000002431 2 9 0.000000438 -0.000002258 -0.000000250 3 9 -0.000000352 0.000002016 0.000000475 4 8 -0.000000315 0.000001756 0.000000695 5 7 0.000000265 -0.000000831 0.000003339 6 7 -0.000000050 -0.000000634 -0.000001499 7 7 0.000000043 0.000000811 0.000004450 8 7 0.000000525 -0.000000635 0.000005864 9 7 -0.000000574 0.000001862 -0.000000467 10 6 -0.000000131 0.000000090 0.000000209 11 6 0.000000003 -0.000000348 -0.000001936 12 6 0.000000284 -0.000001488 0.000001456 13 6 0.000000042 0.000000749 0.000000100 14 6 -0.000000260 0.000001164 -0.000002995 15 6 0.000000216 -0.000000972 -0.000001779 16 6 0.000000101 -0.000000556 -0.000000130 17 6 -0.000000263 0.000002453 0.000000725 18 6 0.000000336 -0.000001494 -0.000001741 19 6 -0.000000059 -0.000000166 -0.000000029 20 6 -0.000000604 0.000002797 0.000000710 21 6 0.000000173 -0.000001711 0.000003979 22 6 0.000000454 -0.000003101 -0.000002181 23 6 -0.000000189 0.000001581 0.000000379 24 6 0.000000171 -0.000000926 -0.000001576 25 6 -0.000000195 0.000000309 0.000005227 26 6 0.000000158 -0.000001676 -0.000002152 27 6 -0.000000158 0.000000870 -0.000000748 28 6 0.000000020 -0.000001090 -0.000001868 29 6 -0.000000310 0.000001563 -0.000000520 30 6 -0.000000248 0.000000590 -0.000000938 31 6 0.000000219 0.000001481 -0.000000979 32 1 0.000000185 -0.000001436 -0.000002080 33 1 0.000000345 -0.000001556 0.000001542 34 1 0.000000434 -0.000002450 0.000001088 35 1 -0.000000449 0.000002175 -0.000002708 36 1 -0.000000382 0.000001699 -0.000003091 37 1 -0.000000180 0.000000671 -0.000004485 38 1 -0.000000386 0.000001749 0.000001855 39 1 -0.000000563 0.000003425 0.000000772 40 1 0.000000219 -0.000001152 -0.000000194 41 1 -0.000000667 0.000004224 0.000000958 42 1 0.000000596 -0.000002830 0.000003786 43 1 0.000000713 -0.000004354 -0.000002305 44 1 -0.000000188 0.000001685 0.000006614 45 1 0.000000485 -0.000003110 -0.000002537 46 1 -0.000000324 0.000001667 -0.000000471 47 1 0.000000293 -0.000001847 -0.000002141 48 1 -0.000000487 0.000002946 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006614 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000060 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -5.37D-11 DEPred=-6.19D-11 R= 8.66D-01 Trust test= 8.66D-01 RLast= 1.53D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00160 0.00324 0.00364 0.00541 0.00593 Eigenvalues --- 0.00758 0.00930 0.01213 0.01360 0.01487 Eigenvalues --- 0.01647 0.01826 0.01905 0.02084 0.02100 Eigenvalues --- 0.02152 0.02159 0.02165 0.02190 0.02198 Eigenvalues --- 0.02208 0.02214 0.02215 0.02224 0.02247 Eigenvalues --- 0.02254 0.02276 0.02287 0.02305 0.02441 Eigenvalues --- 0.02465 0.02509 0.02704 0.02998 0.03876 Eigenvalues --- 0.04922 0.05061 0.05329 0.05560 0.05611 Eigenvalues --- 0.05696 0.05971 0.06465 0.06537 0.06858 Eigenvalues --- 0.07629 0.08343 0.08394 0.09310 0.12694 Eigenvalues --- 0.14722 0.15166 0.15610 0.15926 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16019 Eigenvalues --- 0.16026 0.16092 0.16172 0.16364 0.17195 Eigenvalues --- 0.17520 0.19245 0.19935 0.21941 0.22281 Eigenvalues --- 0.22744 0.23021 0.23314 0.23860 0.24040 Eigenvalues --- 0.24144 0.24703 0.24720 0.24942 0.25017 Eigenvalues --- 0.25183 0.25410 0.25865 0.26511 0.27461 Eigenvalues --- 0.27929 0.28877 0.29354 0.30584 0.31733 Eigenvalues --- 0.32390 0.32891 0.33894 0.34507 0.34513 Eigenvalues --- 0.34536 0.34641 0.34669 0.34911 0.35095 Eigenvalues --- 0.35459 0.35494 0.35501 0.35596 0.35672 Eigenvalues --- 0.35711 0.35770 0.36017 0.36092 0.36215 Eigenvalues --- 0.36508 0.40592 0.41538 0.41981 0.42726 Eigenvalues --- 0.43082 0.43440 0.44458 0.45666 0.46277 Eigenvalues --- 0.46581 0.46817 0.47449 0.47666 0.47856 Eigenvalues --- 0.47907 0.49033 0.49754 0.49961 0.51889 Eigenvalues --- 0.52899 0.53607 0.54702 0.56355 0.61458 Eigenvalues --- 0.64736 0.65174 1.28923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.25493121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84732 0.15268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92108 A15 1.94511 -0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20545 0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 0.00000 2.07407 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 -0.00000 0.00001 0.00001 0.00688 D2 3.13893 0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00001 -0.00001 -0.00529 D4 3.12249 -0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84317 -0.00000 0.00000 -0.00001 -0.00001 -2.84318 D6 -0.75742 -0.00000 0.00000 -0.00001 -0.00001 -0.75743 D7 1.35576 -0.00000 0.00000 -0.00001 -0.00001 1.35576 D8 3.03745 -0.00000 -0.00000 -0.00001 -0.00001 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 -0.00000 -0.00000 -1.02795 D11 1.05841 -0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 0.00000 -0.00000 -0.00000 -0.00000 1.97338 D14 -2.22344 -0.00000 -0.00000 -0.00000 -0.00001 -2.22345 D15 -0.16032 -0.00000 -0.00000 -0.00000 -0.00001 -0.16033 D16 -0.01599 -0.00000 -0.00000 0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13214 D18 -3.02903 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11910 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00001 -0.00001 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 -0.00000 0.00001 0.00001 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00001 -0.00001 -0.00843 D29 3.13860 0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 -0.00000 0.00000 0.00000 0.00000 1.17485 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 -0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23014 -0.00000 -0.00000 0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 0.00000 0.00000 -2.99824 D43 1.20079 0.00000 -0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 -0.00000 0.00000 0.00000 -0.88804 D46 -2.97219 0.00000 -0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 -0.00000 0.00000 0.00000 1.20380 D48 -3.07156 0.00000 -0.00000 0.00000 0.00000 -3.07156 D49 0.06358 0.00000 -0.00000 0.00000 0.00000 0.06358 D50 1.14876 0.00000 -0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 -0.00000 0.00000 0.00000 -1.99929 D52 -0.96994 -0.00000 -0.00000 0.00000 0.00000 -0.96994 D53 2.16520 -0.00000 -0.00000 0.00000 0.00000 2.16520 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22227 -0.00000 0.00000 -0.00000 0.00000 -1.22227 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17095 D66 0.95996 -0.00000 0.00000 -0.00000 0.00000 0.95996 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10474 D68 3.02617 -0.00000 0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 0.00000 -0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92627 0.00000 0.00001 -0.00000 0.00001 -2.92626 D90 0.21694 0.00000 0.00001 0.00000 0.00001 0.21696 D91 0.22999 0.00000 0.00001 -0.00000 0.00001 0.23000 D92 -2.90998 0.00000 0.00001 -0.00000 0.00001 -2.90997 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 -0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.239727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701263 2.596201 2 9 0 -3.549679 -0.999956 1.766495 3 9 0 -6.991857 -0.956902 -1.399005 4 8 0 -0.814835 0.236516 -1.265617 5 7 0 -2.119242 2.019139 0.700677 6 7 0 1.555787 -1.052665 0.249857 7 7 0 -1.848964 2.725768 -0.421594 8 7 0 -3.658816 3.572158 0.623457 9 7 0 8.633204 0.990238 -1.670492 10 6 0 -1.514161 -0.222354 -0.134563 11 6 0 -0.878708 -1.580827 0.288852 12 6 0 -1.367237 0.817534 1.004051 13 6 0 -2.998766 -0.433030 -0.467691 14 6 0 -0.818959 -2.561855 -0.886508 15 6 0 0.489515 -1.408359 0.897830 16 6 0 -3.943040 -0.806166 0.487323 17 6 0 -3.470921 -0.247439 -1.767009 18 6 0 2.659047 -0.984247 1.074822 19 6 0 -5.286131 -0.988493 0.208134 20 6 0 -4.810076 -0.419752 -2.100275 21 6 0 -3.203846 2.529772 1.300495 22 6 0 2.417616 -1.300341 2.383225 23 6 0 -5.695392 -0.787376 -1.100668 24 6 0 3.954101 -0.573980 0.498419 25 6 0 -2.799302 3.644589 -0.422009 26 6 0 5.152291 -0.726636 1.207312 27 6 0 3.990540 -0.016968 -0.785792 28 6 0 6.357729 -0.323959 0.655553 29 6 0 5.190579 0.387212 -1.349124 30 6 0 6.379792 0.236086 -0.627258 31 6 0 7.625996 0.652879 -1.204328 32 1 0 -1.530184 -1.997606 1.061721 33 1 0 -0.313094 1.081634 1.107590 34 1 0 -1.735288 0.429397 1.952627 35 1 0 -0.160353 -2.178889 -1.666801 36 1 0 -1.815120 -2.714661 -1.308416 37 1 0 -0.436394 -3.527061 -0.546625 38 1 0 -1.012757 1.183313 -1.366084 39 1 0 -2.758128 0.033435 -2.532433 40 1 0 -5.983027 -1.275010 0.985258 41 1 0 -5.163980 -0.273247 -3.113402 42 1 0 -3.613206 2.120667 2.212723 43 1 0 3.102534 -1.307162 3.218086 44 1 0 -2.866915 4.390549 -1.200636 45 1 0 5.152800 -1.174298 2.194843 46 1 0 3.064257 0.097233 -1.336105 47 1 0 7.280734 -0.446948 1.210450 48 1 0 5.210238 0.820147 -2.342794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599877 4.266373 6.292666 0.000000 5 N 5.073752 3.506716 6.083409 2.957285 0.000000 6 N 2.560113 5.326233 8.705753 3.094915 4.810932 7 N 5.960635 4.643403 6.400527 2.824566 1.353465 8 N 7.159263 4.714093 5.975943 4.773190 2.188177 9 N 9.348025 12.813914 15.748257 9.486699 11.058760 10 C 3.851063 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107238 6.372498 2.392319 3.829919 12 C 3.663073 2.940688 6.368646 2.407098 1.449622 13 C 5.014813 2.369915 4.133589 2.419614 2.855133 14 C 3.920861 4.115189 6.398687 2.823937 5.019502 15 C 1.745041 4.151682 7.839017 3.014539 4.311871 16 C 5.234253 1.352245 3.588348 3.734388 3.369586 17 C 6.251329 3.613604 3.610506 2.745979 3.613016 18 C 2.534341 6.247154 9.962957 4.363000 5.656179 19 C 6.542591 2.333214 2.343800 4.864677 4.395184 20 C 7.400050 4.108181 2.353821 4.133921 4.586296 21 C 5.942902 3.577113 5.813194 4.189431 1.340483 22 C 1.715558 6.006596 10.146989 5.111234 5.867964 23 C 7.497708 3.587464 1.341106 4.989529 4.889807 24 C 3.981609 7.622085 11.115792 5.148929 6.606865 25 C 7.097834 5.188874 6.301250 4.032958 2.089256 26 C 4.705625 8.724201 12.422812 6.530669 7.789169 27 C 4.968939 8.020932 11.039590 4.835919 6.609445 28 C 6.079611 9.992392 13.521586 7.446523 8.794952 29 C 6.287199 9.382080 12.256463 6.007885 7.765202 30 C 6.759434 10.288452 13.446926 7.222891 8.785003 31 C 8.190469 11.681326 14.707513 8.451316 10.023242 32 H 2.775271 2.360163 6.080141 3.304471 4.075732 33 H 3.334504 3.904185 7.419200 2.568673 2.075251 34 H 3.346104 2.317263 6.386453 3.352840 2.059632 35 H 4.387972 4.966381 6.945100 2.534458 5.202465 36 H 4.787570 3.924792 5.467772 3.116384 5.151487 37 H 3.827526 4.629183 7.092698 3.850283 5.928582 38 H 5.212922 4.584287 6.350688 0.972467 2.488858 39 H 6.458476 4.491684 4.493316 2.328616 3.847622 40 H 6.949001 2.570441 2.608379 5.836211 5.085395 41 H 8.352870 5.191095 2.597629 4.752813 5.391907 42 H 5.822994 3.153005 5.825057 4.845591 2.128032 43 H 2.452442 6.815675 11.105717 6.150798 6.683456 44 H 8.043879 6.190927 6.756457 4.633708 3.130110 45 H 4.439283 8.714758 12.667111 7.041153 8.081656 46 H 4.898205 7.387428 10.111409 3.882231 5.891593 47 H 6.780241 10.858769 14.518132 8.493307 9.731444 48 H 7.108248 9.845566 12.366881 6.148369 8.026305 6 7 8 9 10 6 N 0.000000 7 N 5.130277 0.000000 8 N 6.980019 2.254790 0.000000 9 N 7.612557 10.698021 12.768018 0.000000 10 C 3.203401 2.980924 4.424078 10.334335 0.000000 11 C 2.491434 4.471341 5.864659 10.046188 1.558374 12 C 3.551130 2.430202 3.603352 10.353349 1.548998 13 C 4.652180 3.361871 4.203309 11.780287 1.536038 14 C 3.034534 5.407034 6.926103 10.127951 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546990 16 C 5.509470 4.205455 4.389651 12.885851 2.574303 17 C 5.475759 3.644290 4.509873 12.167621 2.548415 18 C 1.379286 6.027075 7.802561 6.864831 4.411208 19 C 6.842347 5.099649 4.860060 14.184235 3.864217 20 C 6.815271 4.634701 4.967843 13.523852 3.842662 21 C 6.049117 2.199935 1.323611 12.300923 3.533925 22 C 2.314163 6.502328 7.985052 7.766139 4.791678 23 C 7.380643 5.253412 5.111339 14.449681 4.328429 24 C 2.458217 6.738718 8.669637 5.389338 5.515994 25 C 6.440684 1.321883 1.355364 11.802817 4.085029 26 C 3.736021 7.974334 9.821209 4.831787 6.818835 27 C 2.841348 6.461815 8.566240 4.832338 5.546893 28 C 4.873833 8.821048 10.747648 3.509328 7.912096 29 C 4.223944 7.475582 9.609722 3.509784 6.841072 30 C 5.069638 8.599607 10.652104 2.595178 7.922589 31 C 6.470779 9.730591 11.798728 1.159995 9.244074 32 H 3.327951 4.961060 5.978748 10.940140 2.140765 33 H 2.963723 2.720382 4.198923 9.368156 2.164692 34 H 3.990879 3.305023 3.917092 10.997598 2.197735 35 H 2.808397 5.334568 7.110491 9.347194 2.829943 36 H 4.068595 5.512339 6.830480 11.091657 2.771300 37 H 3.275027 6.411619 7.883655 10.194443 3.500352 38 H 3.769388 1.992604 4.082461 9.652695 1.934929 39 H 5.246962 3.539898 4.826328 11.463894 2.713422 40 H 7.577861 5.922495 5.387754 15.027261 4.725764 41 H 7.554752 5.218166 5.569271 13.929849 4.711396 42 H 6.375059 3.227743 2.152829 12.896969 3.924982 43 H 3.356721 7.350451 8.732452 7.730754 5.807834 44 H 7.161900 2.101101 2.150392 12.001485 4.923955 45 H 4.090998 8.430952 10.131272 5.633760 7.126057 46 H 2.472452 5.646704 7.817590 5.649995 4.744233 47 H 5.836493 9.802095 11.669256 3.492063 8.899982 48 H 4.856364 7.560075 9.748453 3.492509 7.154064 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837934 4.492071 17 C 3.567079 3.638464 1.394848 3.628320 4.912652 18 C 3.672787 4.411619 5.890164 4.293272 2.217671 19 C 4.447781 4.387818 2.448943 4.861002 5.831815 20 C 4.744647 4.798006 2.438514 4.689441 6.168602 21 C 4.829774 2.528393 3.456406 6.032855 5.414050 22 C 3.915460 4.551113 6.182002 4.770533 2.436317 23 C 5.075507 5.073312 2.792492 5.193673 6.529371 24 C 4.941022 5.523460 7.021082 5.352734 3.585955 25 C 5.612395 3.475155 4.082750 6.531268 6.171757 26 C 6.160046 6.702986 8.326558 6.588470 4.722500 27 C 5.225906 5.710141 7.008901 5.442231 4.126467 28 C 7.353925 7.816621 9.424308 7.674046 5.972484 29 C 6.587290 6.980513 8.277385 6.710108 5.511160 30 C 7.538319 7.938244 9.403751 7.727723 6.302813 31 C 8.919026 9.261873 10.705485 9.041725 7.719918 32 H 1.093368 2.820442 2.635097 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624547 34 H 2.746430 1.088995 2.863232 4.224681 3.072408 35 H 2.167554 4.191488 3.541536 1.090542 2.755608 36 H 2.171109 4.245528 2.704381 1.092563 3.447505 37 H 2.163675 4.706014 4.018085 1.092474 2.726290 38 H 3.224477 2.424250 2.713652 3.780719 3.754849 39 H 3.754691 3.880219 2.130411 3.633865 4.938892 40 H 5.160676 5.067999 3.424297 5.641549 6.474506 41 H 5.625713 5.706004 3.422495 5.392216 7.024277 42 H 4.987967 2.864162 3.752802 6.272085 5.569137 43 H 4.950313 5.421728 7.181568 5.813781 3.495954 44 H 6.467524 4.458264 4.880728 7.254565 7.021148 45 H 6.338545 6.920712 8.607357 6.861628 4.845952 46 H 4.582941 5.062934 6.147810 4.727817 3.726468 47 H 8.289242 8.742364 10.415588 8.629895 6.866054 48 H 7.054467 7.380011 8.513179 7.064695 6.144356 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796719 0.000000 19 C 1.383865 2.783045 7.992310 0.000000 20 C 2.756218 1.390718 8.135582 2.424634 0.000000 21 C 3.512285 4.146543 6.839062 4.231708 4.779635 22 C 6.655569 7.280653 1.367525 8.010992 8.550833 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900561 7.769796 1.475712 9.254079 9.142636 25 C 4.684468 4.172287 7.311648 5.295928 4.835148 26 C 9.124131 9.134331 2.510017 10.489404 10.501575 27 C 8.073745 7.529230 2.484027 9.380213 8.907354 28 C 10.313422 10.123094 3.780479 11.671387 11.503202 29 C 9.392534 8.694768 3.763652 10.680781 10.061239 30 C 10.435011 9.928211 4.269688 11.759730 11.305444 31 C 11.782746 11.147590 5.704849 13.092448 12.514359 32 H 2.751606 3.851137 4.310072 3.981716 4.821363 33 H 4.138240 4.472318 3.619746 5.461277 5.724283 34 H 2.923679 4.160075 4.698841 4.202637 5.157654 35 H 4.564356 3.834110 4.110071 5.586236 4.990230 36 H 3.375660 3.006521 5.356522 4.162632 3.855310 37 H 4.557290 4.631804 4.321660 5.525753 5.585544 38 H 3.997462 2.872344 4.913093 5.045457 4.186704 39 H 3.350802 1.082976 6.587392 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839261 2.163306 8.902050 3.399868 1.083115 42 H 3.413524 4.633188 7.090590 4.060040 5.146666 43 H 7.572858 8.317722 2.212360 8.918019 9.575065 44 H 5.568940 4.711319 8.037562 6.063937 5.265379 45 H 9.262043 9.535402 2.740323 10.627926 10.875490 46 H 7.296796 6.558432 2.673268 8.561102 7.928200 47 H 11.252780 11.158098 4.654791 12.618400 12.535922 48 H 9.717868 8.765488 4.630822 10.952268 10.099647 21 22 23 24 25 21 C 0.000000 22 C 6.887881 0.000000 23 C 4.793418 8.844294 0.000000 24 C 7.843010 2.537889 9.783421 0.000000 25 C 2.091290 7.716081 5.337623 8.015732 0.000000 26 C 8.968719 3.031561 11.090658 1.400533 9.219010 27 C 7.911870 3.763484 9.721623 1.400282 7.722778 28 C 9.999173 4.411652 12.189208 2.421700 10.038015 29 C 9.059659 4.946473 10.951975 2.422021 8.678033 30 C 10.041083 5.207923 12.127723 2.794161 9.793661 31 C 11.273081 6.619127 13.399420 4.229344 10.874245 32 H 4.832734 4.221099 4.846601 5.693979 5.970468 33 H 3.238945 3.841592 6.110543 4.617477 3.884539 34 H 2.644526 4.519294 5.146413 5.957401 4.136241 35 H 6.343437 4.880623 5.735283 4.918601 6.513559 36 H 6.019889 5.791768 4.337522 6.413352 6.495722 37 H 6.910563 4.657003 5.955661 5.393445 7.551916 38 H 3.704655 5.656264 5.087350 5.588750 3.184478 39 H 4.595836 7.261609 3.369155 7.389792 4.182824 40 H 4.722244 8.516205 2.161390 9.973714 6.026521 41 H 5.584043 9.420638 2.144255 9.811987 5.308930 42 H 1.080325 6.935646 4.875527 8.213653 3.150649 43 H 7.626903 1.079885 9.814546 2.942671 8.520669 44 H 3.135550 8.553161 5.900947 8.605789 1.080411 45 H 9.184417 2.744560 11.344309 2.162202 9.659478 46 H 7.222051 4.025515 8.807350 2.146585 6.913800 47 H 10.899330 5.074801 13.184726 3.404352 11.000579 48 H 9.327014 5.884766 11.093231 3.404991 8.707446 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803825 6.149360 8.073738 7.527828 8.391052 33 H 5.757623 4.828363 6.832270 6.066966 6.965584 34 H 7.023579 6.362648 8.230849 7.672743 8.517494 35 H 6.212387 4.762352 7.163763 5.942917 7.048848 36 H 7.669808 6.423113 8.738885 7.661795 8.736560 37 H 6.492463 5.654706 7.606918 6.901330 7.786409 38 H 6.948244 5.177876 7.789927 6.254234 7.489519 39 H 8.782831 6.971213 9.663841 8.044086 9.336613 40 H 11.151024 10.207416 12.381740 11.535242 12.558779 41 H 11.193730 9.449269 12.122598 10.524532 11.819434 42 H 9.271027 8.448523 10.383666 9.653925 10.558274 43 H 2.929459 4.299325 4.257882 5.300023 5.282869 44 H 9.812822 8.162291 10.524547 8.998443 10.153321 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279972 3.311365 0.000000 34 H 9.881799 2.593477 1.778241 0.000000 35 H 8.298195 3.058453 4.283875 4.731156 0.000000 36 H 10.024263 2.492571 4.743947 4.530550 1.775879 37 H 9.105307 2.474346 4.898133 4.856639 1.774418 38 H 8.656535 4.034875 2.572728 3.479122 3.481584 39 H 10.487021 4.307077 4.508511 4.617223 3.520245 40 H 13.918210 4.511741 6.141407 4.678044 6.461730 41 H 12.964790 5.797374 6.571421 6.157458 5.546207 42 H 11.838510 4.756465 3.632031 2.540595 6.742335 43 H 6.622780 5.156423 4.671943 5.293538 5.938726 44 H 11.138734 6.907506 4.774812 5.187907 7.120414 45 H 4.583628 6.828182 6.012266 7.076458 6.644629 46 H 4.597344 5.589885 4.283361 5.827669 3.960833 47 H 2.675813 8.947566 7.746829 9.088865 8.163821 48 H 2.675813 8.060009 6.517723 8.175797 6.188249 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980115 4.815738 0.000000 39 H 3.152699 4.691589 2.393513 0.000000 40 H 4.970411 6.179283 6.022935 4.948349 0.000000 41 H 4.520325 6.286949 4.733639 2.493934 4.298068 42 H 6.245953 7.042937 4.522038 5.253969 4.318951 43 H 6.830344 5.623612 6.644750 8.319436 9.355959 44 H 7.183446 8.308051 3.708320 4.557407 6.825456 45 H 7.949683 6.655090 7.500175 9.294543 11.201780 46 H 5.631682 5.100327 4.219303 5.944362 9.440611 47 H 9.706790 8.492848 8.836191 10.724676 13.291492 48 H 7.932242 7.349074 6.309637 8.009353 11.864013 41 42 43 44 45 41 H 0.000000 42 H 6.041798 0.000000 43 H 10.463842 7.606703 0.000000 44 H 5.539510 4.166573 9.360734 0.000000 45 H 11.637238 9.364826 2.295271 10.335019 0.000000 46 H 8.426146 7.827961 4.765967 7.323232 4.294926 47 H 13.175613 11.237221 4.714650 11.497369 2.454827 48 H 10.460103 10.014852 6.315952 8.904645 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237861686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816694683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2463 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1629 979. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000437 -0.000003123 -0.000002244 2 9 0.000000398 -0.000002295 -0.000000296 3 9 -0.000000388 0.000001999 0.000000435 4 8 -0.000000142 0.000001728 0.000000670 5 7 0.000000354 -0.000000795 0.000003490 6 7 -0.000000182 -0.000000222 -0.000001535 7 7 -0.000000479 0.000000267 0.000003934 8 7 0.000000124 -0.000001110 0.000005429 9 7 -0.000000435 0.000001890 -0.000000544 10 6 -0.000000178 0.000000157 0.000000212 11 6 0.000000003 -0.000000289 -0.000001861 12 6 0.000000332 -0.000001450 0.000001525 13 6 -0.000000111 0.000000630 0.000000303 14 6 -0.000000286 0.000001181 -0.000003055 15 6 0.000000434 -0.000001616 -0.000001984 16 6 0.000000188 -0.000000512 -0.000000177 17 6 -0.000000424 0.000002375 0.000000541 18 6 0.000000327 -0.000001439 -0.000001725 19 6 -0.000000115 -0.000000195 -0.000000087 20 6 -0.000000502 0.000002882 0.000000668 21 6 0.000000421 -0.000001707 0.000004238 22 6 0.000000535 -0.000003530 -0.000002207 23 6 -0.000000174 0.000001584 0.000000527 24 6 0.000000093 -0.000000759 -0.000001547 25 6 0.000000485 0.000001181 0.000005742 26 6 0.000000292 -0.000001742 -0.000002080 27 6 -0.000000150 0.000000906 -0.000000848 28 6 0.000000068 -0.000000967 -0.000001936 29 6 -0.000000157 0.000001502 -0.000000484 30 6 -0.000000097 0.000000620 -0.000001035 31 6 -0.000000262 0.000001345 -0.000000740 32 1 0.000000188 -0.000001376 -0.000002112 33 1 0.000000313 -0.000001495 0.000001581 34 1 0.000000473 -0.000002547 0.000001098 35 1 -0.000000449 0.000002163 -0.000002706 36 1 -0.000000390 0.000001732 -0.000003071 37 1 -0.000000204 0.000000692 -0.000004455 38 1 -0.000000285 0.000001785 0.000001913 39 1 -0.000000585 0.000003407 0.000000800 40 1 0.000000233 -0.000001170 -0.000000174 41 1 -0.000000705 0.000004236 0.000000949 42 1 0.000000566 -0.000002845 0.000003754 43 1 0.000000731 -0.000004365 -0.000002326 44 1 -0.000000190 0.000001673 0.000006574 45 1 0.000000470 -0.000003049 -0.000002536 46 1 -0.000000318 0.000001594 -0.000000503 47 1 0.000000260 -0.000001793 -0.000002100 48 1 -0.000000517 0.000002862 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006574 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000093 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= -1.86D-11 DEPred=-8.24D-12 R= 2.26D+00 Trust test= 2.26D+00 RLast= 3.75D-05 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00194 0.00326 0.00337 0.00530 0.00627 Eigenvalues --- 0.00778 0.00920 0.01206 0.01428 0.01489 Eigenvalues --- 0.01636 0.01821 0.01900 0.02080 0.02101 Eigenvalues --- 0.02152 0.02159 0.02164 0.02194 0.02198 Eigenvalues --- 0.02209 0.02214 0.02218 0.02226 0.02248 Eigenvalues --- 0.02254 0.02276 0.02287 0.02302 0.02435 Eigenvalues --- 0.02465 0.02509 0.02704 0.03083 0.03881 Eigenvalues --- 0.04922 0.05053 0.05294 0.05560 0.05611 Eigenvalues --- 0.05691 0.05934 0.06443 0.06520 0.06902 Eigenvalues --- 0.07624 0.08334 0.08359 0.09303 0.12664 Eigenvalues --- 0.14680 0.15179 0.15579 0.15924 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16021 Eigenvalues --- 0.16031 0.16082 0.16186 0.16359 0.17220 Eigenvalues --- 0.17548 0.19165 0.19621 0.21943 0.22227 Eigenvalues --- 0.22719 0.22930 0.23297 0.23862 0.24010 Eigenvalues --- 0.24176 0.24679 0.24729 0.24979 0.25012 Eigenvalues --- 0.25178 0.25373 0.25851 0.26584 0.27386 Eigenvalues --- 0.27908 0.28874 0.29344 0.30523 0.31748 Eigenvalues --- 0.32404 0.32736 0.33691 0.34479 0.34513 Eigenvalues --- 0.34534 0.34618 0.34677 0.34870 0.35068 Eigenvalues --- 0.35435 0.35491 0.35502 0.35589 0.35655 Eigenvalues --- 0.35723 0.35757 0.36014 0.36097 0.36213 Eigenvalues --- 0.36429 0.40433 0.41385 0.41980 0.42700 Eigenvalues --- 0.43030 0.43468 0.44251 0.45603 0.46320 Eigenvalues --- 0.46524 0.46806 0.47481 0.47659 0.47829 Eigenvalues --- 0.47920 0.48854 0.49616 0.49863 0.51940 Eigenvalues --- 0.52844 0.53614 0.54679 0.56357 0.61331 Eigenvalues --- 0.64894 0.65383 1.28948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.16490901D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08116 0.91884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92108 0.00000 -0.00000 0.00000 -0.00000 1.92108 A15 1.94511 0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10751 -0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00001 0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00001 -0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 -0.00000 0.00000 -0.75743 D7 1.35576 -0.00000 0.00001 -0.00000 0.00000 1.35576 D8 3.03744 0.00000 0.00001 -0.00001 0.00000 3.03744 D9 0.00982 0.00000 0.00000 -0.00000 0.00000 0.00982 D10 -1.02795 -0.00000 0.00000 -0.00000 -0.00000 -1.02795 D11 1.05841 -0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12153 D13 1.97338 -0.00000 0.00000 -0.00001 -0.00000 1.97338 D14 -2.22345 -0.00000 0.00000 -0.00001 -0.00000 -2.22345 D15 -0.16033 -0.00000 0.00000 -0.00001 -0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01599 D17 3.13214 -0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 -0.00001 0.00001 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00001 0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00001 -0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 -0.00000 0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 0.00000 -0.00000 -2.99199 D34 -0.82030 0.00000 -0.00000 0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 -0.00000 0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 -0.00000 0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 -0.00000 0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 -0.00000 0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 -0.00000 0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 -0.00000 0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 0.00000 -0.00000 -0.90640 D45 -0.88804 -0.00000 -0.00000 0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20380 0.00000 -0.00000 0.00000 -0.00000 1.20380 D48 -3.07156 -0.00000 -0.00000 0.00000 -0.00000 -3.07156 D49 0.06358 -0.00000 -0.00000 0.00000 -0.00000 0.06358 D50 1.14876 -0.00000 -0.00000 0.00000 -0.00000 1.14876 D51 -1.99929 -0.00000 -0.00000 0.00000 -0.00000 -1.99929 D52 -0.96994 0.00000 -0.00000 -0.00000 -0.00000 -0.96994 D53 2.16520 0.00000 -0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00001 0.00000 -0.00000 1.93000 D64 -1.22227 -0.00000 -0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 -0.00000 -0.00001 0.00000 -0.00000 -2.17095 D66 0.95996 0.00000 -0.00000 -0.00000 -0.00000 0.95996 D67 -0.10474 -0.00000 -0.00001 0.00000 -0.00000 -0.10475 D68 3.02617 0.00000 0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92626 -0.00000 -0.00001 -0.00000 -0.00001 -2.92627 D90 0.21696 -0.00000 -0.00001 0.00000 -0.00001 0.21695 D91 0.23000 -0.00000 -0.00001 -0.00000 -0.00001 0.22999 D92 -2.90997 -0.00000 -0.00001 -0.00000 -0.00001 -2.90998 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 -0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.875894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701256 2.596203 2 9 0 -3.549681 -0.999963 1.766492 3 9 0 -6.991855 -0.956902 -1.399013 4 8 0 -0.814834 0.236520 -1.265613 5 7 0 -2.119245 2.019139 0.700682 6 7 0 1.555788 -1.052665 0.249857 7 7 0 -1.848964 2.725771 -0.421586 8 7 0 -3.658820 3.572157 0.623463 9 7 0 8.633206 0.990229 -1.670499 10 6 0 -1.514161 -0.222353 -0.134561 11 6 0 -0.878708 -1.580826 0.288852 12 6 0 -1.367240 0.817533 1.004055 13 6 0 -2.998766 -0.433030 -0.467692 14 6 0 -0.818958 -2.561853 -0.886508 15 6 0 0.489516 -1.408358 0.897830 16 6 0 -3.943041 -0.806170 0.487320 17 6 0 -3.470919 -0.247435 -1.767009 18 6 0 2.659047 -0.984245 1.074822 19 6 0 -5.286131 -0.988497 0.208129 20 6 0 -4.810074 -0.419748 -2.100278 21 6 0 -3.203851 2.529769 1.300499 22 6 0 2.417616 -1.300337 2.383226 23 6 0 -5.695390 -0.787376 -1.100673 24 6 0 3.954101 -0.573980 0.498418 25 6 0 -2.799302 3.644592 -0.422001 26 6 0 5.152291 -0.726624 1.207316 27 6 0 3.990543 -0.016982 -0.785799 28 6 0 6.357729 -0.323949 0.655556 29 6 0 5.190582 0.387196 -1.349133 30 6 0 6.379793 0.236081 -0.627261 31 6 0 7.625998 0.652873 -1.204333 32 1 0 -1.530183 -1.997607 1.061722 33 1 0 -0.313097 1.081634 1.107597 34 1 0 -1.735293 0.429393 1.952630 35 1 0 -0.160354 -2.178885 -1.666802 36 1 0 -1.815120 -2.714660 -1.308416 37 1 0 -0.436391 -3.527059 -0.546627 38 1 0 -1.012756 1.183317 -1.366078 39 1 0 -2.758125 0.033443 -2.532431 40 1 0 -5.983028 -1.275017 0.985251 41 1 0 -5.163976 -0.273239 -3.113405 42 1 0 -3.613214 2.120661 2.212724 43 1 0 3.102534 -1.307156 3.218087 44 1 0 -2.866914 4.390554 -1.200626 45 1 0 5.152798 -1.174274 2.194852 46 1 0 3.064260 0.097210 -1.336115 47 1 0 7.280732 -0.446928 1.210456 48 1 0 5.210242 0.820120 -2.342807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599873 4.266373 6.292666 0.000000 5 N 5.073747 3.506718 6.083409 2.957285 0.000000 6 N 2.560113 5.326234 8.705753 3.094914 4.810934 7 N 5.960629 4.643406 6.400528 2.824566 1.353465 8 N 7.159258 4.714097 5.975944 4.773190 2.188177 9 N 9.348026 12.813918 15.748255 9.486699 11.058768 10 C 3.851060 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107237 6.372498 2.392319 3.829919 12 C 3.663068 2.940689 6.368645 2.407098 1.449622 13 C 5.014812 2.369915 4.133589 2.419614 2.855133 14 C 3.920864 4.115186 6.398686 2.823938 5.019502 15 C 1.745041 4.151683 7.839018 3.014537 4.311871 16 C 5.234253 1.352246 3.588348 3.734388 3.369587 17 C 6.251328 3.613604 3.610506 2.745979 3.613015 18 C 2.534341 6.247156 9.962957 4.362998 5.656180 19 C 6.542592 2.333214 2.343800 4.864677 4.395185 20 C 7.400050 4.108181 2.353821 4.133920 4.586295 21 C 5.942898 3.577116 5.813193 4.189431 1.340483 22 C 1.715558 6.006598 10.146990 5.111231 5.867962 23 C 7.497709 3.587464 1.341106 4.989529 4.889807 24 C 3.981609 7.622088 11.115792 5.148928 6.606869 25 C 7.097829 5.188878 6.301253 4.032958 2.089256 26 C 4.705625 8.724202 12.422811 6.530666 7.789167 27 C 4.968940 8.020936 11.039589 4.835920 6.609457 28 C 6.079611 9.992394 13.521585 7.446520 8.794952 29 C 6.287200 9.382085 12.256461 6.007886 7.765214 30 C 6.759434 10.288456 13.446925 7.222891 8.785009 31 C 8.190469 11.681330 14.707511 8.451316 10.023249 32 H 2.775271 2.360162 6.080143 3.304472 4.075731 33 H 3.334497 3.904185 7.419200 2.568673 2.075251 34 H 3.346101 2.317264 6.386452 3.352840 2.059632 35 H 4.387974 4.966378 6.945096 2.534458 5.202465 36 H 4.787572 3.924787 5.467770 3.116387 5.151487 37 H 3.827530 4.629180 7.092698 3.850284 5.928582 38 H 5.212917 4.584288 6.350688 0.972467 2.488858 39 H 6.458475 4.491685 4.493316 2.328615 3.847620 40 H 6.949002 2.570441 2.608380 5.836211 5.085396 41 H 8.352870 5.191095 2.597628 4.752813 5.391905 42 H 5.822992 3.153007 5.825054 4.845591 2.128032 43 H 2.452442 6.815678 11.105718 6.150794 6.683453 44 H 8.043873 6.190931 6.756462 4.633708 3.130110 45 H 4.439283 8.714759 12.667111 7.041150 8.081648 46 H 4.898206 7.387434 10.111407 3.882235 5.891611 47 H 6.780241 10.858770 14.518132 8.493304 9.731441 48 H 7.108249 9.845572 12.366880 6.148371 8.026323 6 7 8 9 10 6 N 0.000000 7 N 5.130278 0.000000 8 N 6.980021 2.254789 0.000000 9 N 7.612557 10.698027 12.768027 0.000000 10 C 3.203402 2.980924 4.424078 10.334337 0.000000 11 C 2.491434 4.471342 5.864659 10.046187 1.558374 12 C 3.551133 2.430202 3.603352 10.353356 1.548998 13 C 4.652180 3.361873 4.203310 11.780287 1.536037 14 C 3.034533 5.407035 6.926103 10.127948 2.553819 15 C 1.297429 4.929540 6.487642 8.869567 2.546990 16 C 5.509470 4.205457 4.389654 12.885853 2.574302 17 C 5.475758 3.644290 4.509872 12.167619 2.548415 18 C 1.379286 6.027074 7.802562 6.864831 4.411208 19 C 6.842347 5.099651 4.860063 14.184236 3.864217 20 C 6.815271 4.634702 4.967842 13.523850 3.842662 21 C 6.049120 2.199935 1.323611 12.300932 3.533925 22 C 2.314163 6.502324 7.985050 7.766140 4.791677 23 C 7.380643 5.253413 5.111339 14.449679 4.328429 24 C 2.458217 6.738719 8.669640 5.389338 5.515995 25 C 6.440685 1.321883 1.355364 11.802823 4.085030 26 C 3.736022 7.974329 9.821205 4.831787 6.818834 27 C 2.841347 6.461825 8.566253 4.832338 5.546896 28 C 4.873834 8.821045 10.747647 3.509328 7.912096 29 C 4.223943 7.475593 9.609736 3.509784 6.841075 30 C 5.069638 8.599611 10.652111 2.595178 7.922590 31 C 6.470778 9.730596 11.798736 1.159995 9.244076 32 H 3.327951 4.961060 5.978748 10.940140 2.140765 33 H 2.963727 2.720381 4.198923 9.368164 2.164692 34 H 3.990883 3.305023 3.917092 10.997607 2.197735 35 H 2.808397 5.334568 7.110490 9.347191 2.829943 36 H 4.068595 5.512341 6.830480 11.091655 2.771301 37 H 3.275025 6.411620 7.883655 10.194438 3.500352 38 H 3.769387 1.992604 4.082460 9.652696 1.934929 39 H 5.246961 3.539897 4.826326 11.463890 2.713422 40 H 7.577861 5.922497 5.387758 15.027263 4.725764 41 H 7.554751 5.218166 5.569268 13.929844 4.711396 42 H 6.375063 3.227743 2.152829 12.896980 3.924982 43 H 3.356721 7.350446 8.732450 7.730755 5.807833 44 H 7.161901 2.101101 2.150392 12.001489 4.923956 45 H 4.090999 8.430942 10.131263 5.633760 7.126055 46 H 2.472450 5.646722 7.817609 5.649995 4.744238 47 H 5.836494 9.802089 11.669251 3.492063 8.899981 48 H 4.856363 7.560092 9.748473 3.492509 7.154068 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166957 3.088393 1.393893 3.837932 4.492071 17 C 3.567080 3.638464 1.394848 3.628320 4.912653 18 C 3.672787 4.411621 5.890164 4.293272 2.217671 19 C 4.447781 4.387818 2.448943 4.860999 5.831815 20 C 4.744648 4.798005 2.438514 4.689441 6.168602 21 C 4.829774 2.528394 3.456406 6.032854 5.414051 22 C 3.915460 4.551112 6.182001 4.770534 2.436317 23 C 5.075507 5.073312 2.792492 5.193671 6.529372 24 C 4.941022 5.523464 7.021082 5.352733 3.585955 25 C 5.612396 3.475155 4.082753 6.531270 6.171757 26 C 6.160047 6.702986 8.326558 6.588473 4.722501 27 C 5.225905 5.710151 7.008903 5.442224 4.126466 28 C 7.353926 7.816622 9.424307 7.674048 5.972484 29 C 6.587289 6.980524 8.277386 6.710103 5.511159 30 C 7.538319 7.938250 9.403751 7.727721 6.302813 31 C 8.919026 9.261880 10.705485 9.041723 7.719918 32 H 1.093368 2.820440 2.635098 2.149375 2.110274 33 H 2.842349 1.091645 3.462449 4.184178 2.624547 34 H 2.746430 1.088995 2.863232 4.224681 3.072410 35 H 2.167554 4.191488 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447505 37 H 2.163675 4.706014 4.018085 1.092474 2.726290 38 H 3.224477 2.424250 2.713652 3.780720 3.754848 39 H 3.754692 3.880218 2.130411 3.633867 4.938892 40 H 5.160675 5.067999 3.424297 5.641546 6.474507 41 H 5.625714 5.706003 3.422494 5.392217 7.024277 42 H 4.987967 2.864162 3.752801 6.272084 5.569139 43 H 4.950313 5.421727 7.181568 5.813782 3.495954 44 H 6.467526 4.458264 4.880731 7.254567 7.021148 45 H 6.338547 6.920707 8.607356 6.861634 4.845953 46 H 4.582938 5.062950 6.147812 4.727806 3.726467 47 H 8.289243 8.742362 10.415587 8.629899 6.866055 48 H 7.054465 7.380024 8.513180 7.064686 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796718 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135582 2.424634 0.000000 21 C 3.512286 4.146540 6.839064 4.231709 4.779633 22 C 6.655570 7.280652 1.367525 8.010993 8.550833 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900562 7.769795 1.475712 9.254080 9.142635 25 C 4.684472 4.172288 7.311647 5.295932 4.835150 26 C 9.124131 9.134329 2.510017 10.489404 10.501574 27 C 8.073747 7.529229 2.484027 9.380214 8.907352 28 C 10.313423 10.123092 3.780479 11.671388 11.503200 29 C 9.392536 8.694767 3.763652 10.680782 10.061237 30 C 10.435012 9.928209 4.269688 11.759731 11.305442 31 C 11.782748 11.147588 5.704849 13.092449 12.514356 32 H 2.751607 3.851140 4.310072 3.981717 4.821366 33 H 4.138240 4.472317 3.619747 5.461278 5.724282 34 H 2.923679 4.160074 4.698845 4.202636 5.157653 35 H 4.564352 3.834108 4.110072 5.586232 4.990227 36 H 3.375656 3.006523 5.356522 4.162628 3.855310 37 H 4.557288 4.631806 4.321659 5.525751 5.585545 38 H 3.997463 2.872344 4.913090 5.045457 4.186704 39 H 3.350802 1.082976 6.587391 3.865986 2.145375 40 H 2.151581 3.865431 8.647429 1.082440 3.409956 41 H 3.839261 2.163305 8.902049 3.399868 1.083115 42 H 3.413523 4.633185 7.090594 4.060039 5.146663 43 H 7.572859 8.317721 2.212360 8.918021 9.575065 44 H 5.568945 4.711322 8.037560 6.063942 5.265382 45 H 9.262043 9.535401 2.740323 10.627927 10.875489 46 H 7.296799 6.558431 2.673268 8.561104 7.928199 47 H 11.252780 11.158096 4.654791 12.618400 12.535920 48 H 9.717871 8.765487 4.630822 10.952270 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887881 0.000000 23 C 4.793417 8.844294 0.000000 24 C 7.843015 2.537890 9.783420 0.000000 25 C 2.091290 7.716077 5.337627 8.015733 0.000000 26 C 8.968717 3.031560 11.090657 1.400533 9.219004 27 C 7.911883 3.763485 9.721623 1.400282 7.722789 28 C 9.999174 4.411652 12.189207 2.421700 10.038011 29 C 9.059673 4.946474 10.951974 2.422021 8.678044 30 C 10.041091 5.207923 12.127722 2.794161 9.793665 31 C 11.273090 6.619128 13.399419 4.229344 10.874250 32 H 4.832733 4.221098 4.846603 5.693979 5.970469 33 H 3.238946 3.841589 6.110542 4.617482 3.884538 34 H 2.644526 4.519295 5.146412 5.957407 4.136241 35 H 6.343436 4.880625 5.735279 4.918601 6.513560 36 H 6.019888 5.791769 4.337520 6.413351 6.495724 37 H 6.910563 4.657004 5.955661 5.393442 7.551917 38 H 3.704654 5.656259 5.087350 5.588749 3.184478 39 H 4.595833 7.261607 3.369155 7.389790 4.182824 40 H 4.722246 8.516207 2.161390 9.973715 6.026526 41 H 5.584040 9.420638 2.144255 9.811985 5.308930 42 H 1.080325 6.935647 4.875524 8.213659 3.150649 43 H 7.626902 1.079885 9.814547 2.942671 8.520664 44 H 3.135550 8.553156 5.900951 8.605788 1.080411 45 H 9.184410 2.744558 11.344310 2.162202 9.659466 46 H 7.222071 4.025517 8.807349 2.146585 6.913819 47 H 10.899327 5.074800 13.184725 3.404352 11.000571 48 H 9.327033 5.884767 11.093230 3.404991 8.707464 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803826 6.149359 8.073738 7.527827 8.391052 33 H 5.757621 4.828376 6.832271 6.066980 6.965592 34 H 7.023580 6.362660 8.230852 7.672754 8.517502 35 H 6.212391 4.762345 7.163765 5.942911 7.048846 36 H 7.669811 6.423108 8.738887 7.661790 8.736558 37 H 6.492466 5.654696 7.606920 6.901321 7.786405 38 H 6.948240 5.177880 7.789923 6.254238 7.489519 39 H 8.782829 6.971211 9.663839 8.044083 9.336610 40 H 11.151025 10.207418 12.381741 11.535244 12.558780 41 H 11.193728 9.449266 12.122596 10.524529 11.819430 42 H 9.271028 8.448537 10.383670 9.653939 10.558284 43 H 2.929457 4.299327 4.257882 5.300025 5.282870 44 H 9.812815 8.162301 10.524542 8.998453 10.153324 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279981 3.311363 0.000000 34 H 9.881808 2.593476 1.778241 0.000000 35 H 8.298192 3.058453 4.283877 4.731156 0.000000 36 H 10.024261 2.492571 4.743947 4.530549 1.775879 37 H 9.105302 2.474347 4.898133 4.856639 1.774418 38 H 8.656535 4.034875 2.572728 3.479121 3.481585 39 H 10.487018 4.307080 4.508511 4.617222 3.520245 40 H 13.918211 4.511741 6.141407 4.678043 6.461725 41 H 12.964786 5.797377 6.571420 6.157457 5.546205 42 H 11.838520 4.756464 3.632032 2.540595 6.742334 43 H 6.622781 5.156423 4.671940 5.293539 5.938728 44 H 11.138737 6.907507 4.774811 5.187907 7.120416 45 H 4.583628 6.828184 6.012259 7.076455 6.644637 46 H 4.597344 5.589883 4.283382 5.827684 3.960821 47 H 2.675813 8.947567 7.746827 9.088865 8.163826 48 H 2.675813 8.060008 6.517741 8.175812 6.188239 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815739 0.000000 39 H 3.152703 4.691592 2.393513 0.000000 40 H 4.970406 6.179281 6.022936 4.948349 0.000000 41 H 4.520327 6.286951 4.733639 2.493934 4.298068 42 H 6.245951 7.042937 4.522037 5.253966 4.318951 43 H 6.830345 5.623614 6.644745 8.319434 9.355962 44 H 7.183450 8.308053 3.708321 4.557407 6.825461 45 H 7.949689 6.655099 7.500168 9.294541 11.201781 46 H 5.631672 5.100312 4.219312 5.944359 9.440613 47 H 9.706794 8.492853 8.836186 10.724673 13.291493 48 H 7.932234 7.349060 6.309645 8.009350 11.864015 41 42 43 44 45 41 H 0.000000 42 H 6.041794 0.000000 43 H 10.463841 7.606705 0.000000 44 H 5.539512 4.166573 9.360728 0.000000 45 H 11.637237 9.364822 2.295267 10.335006 0.000000 46 H 8.426142 7.827981 4.765970 7.323250 4.294926 47 H 13.175611 11.237221 4.714649 11.497359 2.454826 48 H 10.460098 10.014871 6.315954 8.904663 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237099745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815932783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1514 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3039 1920. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 -0.000003351 -0.000002255 2 9 0.000000397 -0.000002268 -0.000000335 3 9 -0.000000348 0.000002001 0.000000461 4 8 -0.000000135 0.000001705 0.000000671 5 7 0.000000368 -0.000000818 0.000003344 6 7 -0.000000072 -0.000000230 -0.000001604 7 7 -0.000000256 0.000000397 0.000003999 8 7 0.000000148 -0.000000956 0.000005585 9 7 -0.000000412 0.000001918 -0.000000525 10 6 -0.000000157 0.000000183 0.000000176 11 6 -0.000000009 -0.000000327 -0.000001835 12 6 0.000000305 -0.000001412 0.000001578 13 6 -0.000000099 0.000000653 0.000000286 14 6 -0.000000280 0.000001190 -0.000003056 15 6 0.000000318 -0.000001431 -0.000001913 16 6 0.000000084 -0.000000541 -0.000000122 17 6 -0.000000405 0.000002340 0.000000559 18 6 0.000000295 -0.000001535 -0.000001771 19 6 -0.000000007 -0.000000166 0.000000009 20 6 -0.000000508 0.000002873 0.000000671 21 6 0.000000378 -0.000001618 0.000004258 22 6 0.000000519 -0.000003391 -0.000002197 23 6 -0.000000247 0.000001600 0.000000422 24 6 0.000000096 -0.000000764 -0.000001543 25 6 0.000000268 0.000000841 0.000005640 26 6 0.000000252 -0.000001834 -0.000002067 27 6 -0.000000168 0.000000933 -0.000000798 28 6 0.000000141 -0.000001105 -0.000001802 29 6 -0.000000322 0.000001634 -0.000000553 30 6 -0.000000169 0.000000602 -0.000000998 31 6 -0.000000136 0.000001376 -0.000000831 32 1 0.000000180 -0.000001371 -0.000002148 33 1 0.000000297 -0.000001484 0.000001585 34 1 0.000000488 -0.000002549 0.000001098 35 1 -0.000000437 0.000002167 -0.000002724 36 1 -0.000000373 0.000001743 -0.000003053 37 1 -0.000000210 0.000000701 -0.000004441 38 1 -0.000000294 0.000001781 0.000001908 39 1 -0.000000600 0.000003371 0.000000785 40 1 0.000000207 -0.000001153 -0.000000180 41 1 -0.000000704 0.000004218 0.000000939 42 1 0.000000596 -0.000002840 0.000003760 43 1 0.000000711 -0.000004370 -0.000002323 44 1 -0.000000182 0.000001635 0.000006562 45 1 0.000000493 -0.000003099 -0.000002620 46 1 -0.000000303 0.000001665 -0.000000466 47 1 0.000000286 -0.000001858 -0.000002142 48 1 -0.000000513 0.000002946 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006562 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000065 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= -3.64D-12 DEPred=-1.88D-11 R= 1.94D-01 Trust test= 1.94D-01 RLast= 2.39D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00130 0.00318 0.00384 0.00513 0.00607 Eigenvalues --- 0.00766 0.00935 0.01176 0.01379 0.01496 Eigenvalues --- 0.01675 0.01825 0.01902 0.02087 0.02101 Eigenvalues --- 0.02151 0.02159 0.02163 0.02191 0.02199 Eigenvalues --- 0.02207 0.02212 0.02215 0.02227 0.02247 Eigenvalues --- 0.02255 0.02275 0.02287 0.02302 0.02442 Eigenvalues --- 0.02464 0.02508 0.02712 0.03160 0.03880 Eigenvalues --- 0.04920 0.05049 0.05360 0.05545 0.05611 Eigenvalues --- 0.05695 0.06003 0.06456 0.06544 0.06854 Eigenvalues --- 0.07623 0.08338 0.08455 0.09311 0.12609 Eigenvalues --- 0.14754 0.15114 0.15611 0.15937 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16017 Eigenvalues --- 0.16030 0.16087 0.16189 0.16328 0.17226 Eigenvalues --- 0.17472 0.19285 0.20076 0.21940 0.22302 Eigenvalues --- 0.22756 0.23042 0.23358 0.23809 0.24046 Eigenvalues --- 0.24180 0.24716 0.24755 0.24946 0.25028 Eigenvalues --- 0.25183 0.25432 0.25881 0.26563 0.27472 Eigenvalues --- 0.27936 0.28873 0.29373 0.30630 0.31779 Eigenvalues --- 0.32456 0.32867 0.33507 0.34513 0.34532 Eigenvalues --- 0.34565 0.34622 0.34669 0.34895 0.35096 Eigenvalues --- 0.35448 0.35490 0.35506 0.35581 0.35655 Eigenvalues --- 0.35737 0.35748 0.36009 0.36096 0.36234 Eigenvalues --- 0.36357 0.40519 0.41577 0.41977 0.42724 Eigenvalues --- 0.43104 0.43464 0.44593 0.45715 0.46327 Eigenvalues --- 0.46493 0.46827 0.47455 0.47660 0.47832 Eigenvalues --- 0.47912 0.48908 0.49668 0.50000 0.51891 Eigenvalues --- 0.52812 0.53628 0.54716 0.56382 0.61184 Eigenvalues --- 0.64869 0.65138 1.28939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.10307230D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59254 0.40746 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 0.00000 2.07407 A72 2.10751 -0.00000 -0.00000 0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00001 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 0.00000 0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 -0.00000 -0.00000 -0.00001 -0.75743 D7 1.35576 0.00000 -0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 0.00000 -0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12153 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 D14 -2.22345 -0.00000 0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 -0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00001 -0.00001 -0.00076 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 -0.00000 0.00001 0.00001 -0.00842 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 -0.00000 0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 -0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 -0.00000 0.00000 -2.98703 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 -0.00000 0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 -0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 -0.00000 0.00000 0.00000 0.00000 -0.88804 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06358 0.00000 0.00000 0.00000 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96994 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16520 -0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17095 0.00000 0.00000 -0.00000 0.00000 -2.17095 D66 0.95996 0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10475 0.00000 0.00000 -0.00000 0.00000 -0.10475 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00410 0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92627 0.00000 0.00000 -0.00000 0.00000 -2.92627 D90 0.21695 0.00000 0.00000 -0.00000 0.00000 0.21695 D91 0.22999 0.00000 0.00000 -0.00000 0.00000 0.22999 D92 -2.90998 0.00000 0.00000 -0.00000 0.00000 -2.90998 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 -0.00000 0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.388440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701264 2.596201 2 9 0 -3.549682 -0.999950 1.766495 3 9 0 -6.991856 -0.956897 -1.399010 4 8 0 -0.814832 0.236513 -1.265616 5 7 0 -2.119236 2.019138 0.700679 6 7 0 1.555785 -1.052668 0.249857 7 7 0 -1.848960 2.725765 -0.421593 8 7 0 -3.658807 3.572160 0.623464 9 7 0 8.633198 0.990248 -1.670492 10 6 0 -1.514160 -0.222356 -0.134563 11 6 0 -0.878710 -1.580831 0.288851 12 6 0 -1.367233 0.817530 1.004052 13 6 0 -2.998765 -0.433030 -0.467692 14 6 0 -0.818964 -2.561859 -0.886508 15 6 0 0.489514 -1.408365 0.897829 16 6 0 -3.943041 -0.806162 0.487322 17 6 0 -3.470918 -0.247442 -1.767011 18 6 0 2.659045 -0.984250 1.074821 19 6 0 -5.286132 -0.988487 0.208132 20 6 0 -4.810073 -0.419753 -2.100279 21 6 0 -3.203838 2.529773 1.300501 22 6 0 2.417614 -1.300347 2.383224 23 6 0 -5.695391 -0.787373 -1.100671 24 6 0 3.954098 -0.573980 0.498418 25 6 0 -2.799293 3.644592 -0.422003 26 6 0 5.152288 -0.726626 1.207315 27 6 0 3.990537 -0.016976 -0.785796 28 6 0 6.357725 -0.323946 0.655556 29 6 0 5.190575 0.387207 -1.349128 30 6 0 6.379788 0.236091 -0.627258 31 6 0 7.625991 0.652887 -1.204328 32 1 0 -1.530187 -1.997608 1.061722 33 1 0 -0.313089 1.081629 1.107589 34 1 0 -1.735283 0.429393 1.952629 35 1 0 -0.160357 -2.178894 -1.666802 36 1 0 -1.815125 -2.714663 -1.308416 37 1 0 -0.436400 -3.527066 -0.546626 38 1 0 -1.012754 1.183310 -1.366084 39 1 0 -2.758123 0.033428 -2.532435 40 1 0 -5.983030 -1.275001 0.985256 41 1 0 -5.163975 -0.273250 -3.113406 42 1 0 -3.613197 2.120667 2.212728 43 1 0 3.102533 -1.307168 3.218085 44 1 0 -2.866906 4.390552 -1.200629 45 1 0 5.152796 -1.174281 2.194849 46 1 0 3.064255 0.097217 -1.336111 47 1 0 7.280729 -0.446926 1.210455 48 1 0 5.210234 0.820135 -2.342801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599873 4.266373 6.292666 0.000000 5 N 5.073747 3.506712 6.083412 2.957286 0.000000 6 N 2.560114 5.326234 8.705751 3.094910 4.810926 7 N 5.960631 4.643397 6.400525 2.824566 1.353465 8 N 7.159257 4.714087 5.975949 4.773192 2.188177 9 N 9.348026 12.813912 15.748250 9.486691 11.058748 10 C 3.851060 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107240 6.372497 2.392318 3.829919 12 C 3.663068 2.940686 6.368648 2.407098 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855134 14 C 3.920863 4.115192 6.398684 2.823937 5.019502 15 C 1.745041 4.151685 7.839017 3.014537 4.311870 16 C 5.234253 1.352246 3.588348 3.734388 3.369585 17 C 6.251326 3.613604 3.610506 2.745979 3.613021 18 C 2.534341 6.247155 9.962955 4.362995 5.656172 19 C 6.542591 2.333214 2.343799 4.864678 4.395184 20 C 7.400048 4.108181 2.353821 4.133921 4.586301 21 C 5.942896 3.577108 5.813201 4.189433 1.340483 22 C 1.715558 6.006598 10.146989 5.111230 5.867959 23 C 7.497708 3.587464 1.341106 4.989530 4.889810 24 C 3.981609 7.622085 11.115789 5.148922 6.606857 25 C 7.097830 5.188870 6.301256 4.032961 2.089257 26 C 4.705625 8.724200 12.422809 6.530661 7.789156 27 C 4.968939 8.020931 11.039585 4.835913 6.609440 28 C 6.079611 9.992391 13.521582 7.446515 8.794938 29 C 6.287199 9.382079 12.256457 6.007878 7.765195 30 C 6.759434 10.288450 13.446920 7.222883 8.784992 31 C 8.190469 11.681324 14.707506 8.451308 10.023230 32 H 2.775271 2.360167 6.080141 3.304471 4.075730 33 H 3.334499 3.904185 7.419201 2.568670 2.075251 34 H 3.346098 2.317263 6.386457 3.352840 2.059632 35 H 4.387973 4.966383 6.945096 2.534458 5.202465 36 H 4.787572 3.924794 5.467768 3.116385 5.151487 37 H 3.827530 4.629186 7.092695 3.850283 5.928581 38 H 5.212919 4.584285 6.350687 0.972467 2.488859 39 H 6.458473 4.491685 4.493316 2.328617 3.847628 40 H 6.949002 2.570441 2.608379 5.836212 5.085394 41 H 8.352868 5.191096 2.597629 4.752814 5.391913 42 H 5.822987 3.153000 5.825066 4.845592 2.128032 43 H 2.452441 6.815677 11.105716 6.150794 6.683451 44 H 8.043875 6.190922 6.756462 4.633711 3.130111 45 H 4.439284 8.714758 12.667109 7.041146 8.081641 46 H 4.898205 7.387428 10.111403 3.882227 5.891593 47 H 6.780241 10.858767 14.518128 8.493298 9.731428 48 H 7.108248 9.845565 12.366874 6.148362 8.026301 6 7 8 9 10 6 N 0.000000 7 N 5.130272 0.000000 8 N 6.980014 2.254789 0.000000 9 N 7.612557 10.698010 12.768003 0.000000 10 C 3.203398 2.980923 4.424079 10.334329 0.000000 11 C 2.491434 4.471340 5.864658 10.046187 1.558373 12 C 3.551125 2.430203 3.603352 10.353340 1.548998 13 C 4.652177 3.361869 4.203311 11.780281 1.536038 14 C 3.034536 5.407033 6.926103 10.127954 2.553819 15 C 1.297429 4.929541 6.487640 8.869567 2.546990 16 C 5.509469 4.205450 4.389650 12.885847 2.574303 17 C 5.475754 3.644291 4.509881 12.167613 2.548415 18 C 1.379286 6.027070 7.802554 6.864831 4.411205 19 C 6.842346 5.099645 4.860061 14.184230 3.864217 20 C 6.815267 4.634702 4.967852 13.523844 3.842662 21 C 6.049111 2.199935 1.323611 12.300909 3.533926 22 C 2.314163 6.502325 7.985047 7.766140 4.791676 23 C 7.380641 5.253410 5.111344 14.449674 4.328429 24 C 2.458217 6.738711 8.669627 5.389338 5.515990 25 C 6.440679 1.321883 1.355364 11.802802 4.085031 26 C 3.736022 7.974322 9.821193 4.831787 6.818830 27 C 2.841347 6.461811 8.566235 4.832338 5.546889 28 C 4.873834 8.821035 10.747631 3.509328 7.912090 29 C 4.223943 7.475576 9.609715 3.509784 6.841068 30 C 5.069638 8.599597 10.652091 2.595178 7.922583 31 C 6.470778 9.730580 11.798714 1.159995 9.244069 32 H 3.327951 4.961058 5.978747 10.940140 2.140764 33 H 2.963717 2.720383 4.198923 9.368145 2.164691 34 H 3.990873 3.305023 3.917092 10.997589 2.197736 35 H 2.808400 5.334568 7.110492 9.347197 2.829943 36 H 4.068597 5.512337 6.830481 11.091660 2.771300 37 H 3.275031 6.411619 7.883655 10.194450 3.500352 38 H 3.769384 1.992604 4.082462 9.652686 1.934929 39 H 5.246957 3.539902 4.826339 11.463885 2.713422 40 H 7.577860 5.922490 5.387752 15.027257 4.725764 41 H 7.554747 5.218168 5.569282 13.929839 4.711396 42 H 6.375053 3.227743 2.152829 12.896955 3.924983 43 H 3.356721 7.350448 8.732447 7.730754 5.807832 44 H 7.161896 2.101102 2.150393 12.001468 4.923957 45 H 4.090999 8.430938 10.131254 5.633759 7.126052 46 H 2.472450 5.646706 7.817591 5.649995 4.744231 47 H 5.836494 9.802080 11.669236 3.492063 8.899976 48 H 4.856363 7.560072 9.748449 3.492509 7.154060 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870919 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837934 4.492072 17 C 3.567076 3.638467 1.394848 3.628315 4.912650 18 C 3.672787 4.411613 5.890161 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861001 5.831815 20 C 4.744645 4.798008 2.438515 4.689436 6.168600 21 C 4.829774 2.528393 3.456409 6.032855 5.414049 22 C 3.915460 4.551109 6.182000 4.770534 2.436316 23 C 5.075506 5.073314 2.792492 5.193670 6.529370 24 C 4.941022 5.523453 7.021078 5.352737 3.585954 25 C 5.612396 3.475155 4.082754 6.531271 6.171757 26 C 6.160047 6.702976 8.326554 6.588476 4.722500 27 C 5.225905 5.710137 7.008897 5.442230 4.126466 28 C 7.353926 7.816610 9.424303 7.674052 5.972484 29 C 6.587289 6.980508 8.277380 6.710109 5.511159 30 C 7.538319 7.938235 9.403746 7.727726 6.302813 31 C 8.919026 9.261864 10.705479 9.041729 7.719918 32 H 1.093368 2.820440 2.635097 2.149376 2.110274 33 H 2.842349 1.091645 3.462450 4.184176 2.624546 34 H 2.746429 1.088995 2.863235 4.224681 3.072407 35 H 2.167554 4.191487 3.541534 1.090542 2.755608 36 H 2.171109 4.245527 2.704380 1.092563 3.447505 37 H 2.163675 4.706013 4.018084 1.092474 2.726290 38 H 3.224477 2.424251 2.713651 3.780719 3.754849 39 H 3.754688 3.880222 2.130412 3.633859 4.938889 40 H 5.160677 5.067999 3.424297 5.641549 6.474508 41 H 5.625711 5.706007 3.422495 5.392210 7.024275 42 H 4.987966 2.864161 3.752806 6.272085 5.569136 43 H 4.950313 5.421724 7.181567 5.813782 3.495954 44 H 6.467526 4.458265 4.880730 7.254568 7.021149 45 H 6.338547 6.920701 8.607353 6.861636 4.845953 46 H 4.582938 5.062934 6.147806 4.727813 3.726467 47 H 8.289243 8.742351 10.415583 8.629902 6.866054 48 H 7.054465 7.380007 8.513173 7.064694 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796715 0.000000 19 C 1.383865 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512284 4.146551 6.839055 4.231711 4.779644 22 C 6.655569 7.280650 1.367525 8.010992 8.550831 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900559 7.769791 1.475712 9.254077 9.142631 25 C 4.684468 4.172296 7.311642 5.295929 4.835157 26 C 9.124129 9.134326 2.510017 10.489402 10.501571 27 C 8.073742 7.529224 2.484027 9.380209 8.907348 28 C 10.313419 10.123087 3.780479 11.671384 11.503196 29 C 9.392530 8.694761 3.763652 10.680777 10.061232 30 C 10.435007 9.928204 4.269688 11.759726 11.305437 31 C 11.782742 11.147582 5.704849 13.092444 12.514351 32 H 2.751608 3.851136 4.310072 3.981717 4.821362 33 H 4.138241 4.472319 3.619738 5.461278 5.724284 34 H 2.923682 4.160079 4.698835 4.202640 5.157659 35 H 4.564356 3.834105 4.110073 5.586234 4.990224 36 H 3.375660 3.006516 5.356524 4.162630 3.855304 37 H 4.557290 4.631799 4.321664 5.525752 5.585539 38 H 3.997460 2.872344 4.913089 5.045455 4.186703 39 H 3.350802 1.082976 6.587387 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839261 2.163305 8.902045 3.399868 1.083115 42 H 3.413525 4.633196 7.090583 4.060044 5.146676 43 H 7.572858 8.317719 2.212360 8.918020 9.575063 44 H 5.568939 4.711328 8.037556 6.063937 5.265388 45 H 9.262042 9.535398 2.740323 10.627925 10.875487 46 H 7.296794 6.558425 2.673268 8.561098 7.928194 47 H 11.252777 11.158092 4.654791 12.618397 12.535916 48 H 9.717864 8.765481 4.630822 10.952264 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793424 8.844293 0.000000 24 C 7.843001 2.537890 9.783417 0.000000 25 C 2.091291 7.716077 5.337629 8.015723 0.000000 26 C 8.968704 3.031560 11.090654 1.400533 9.218994 27 C 7.911864 3.763485 9.721618 1.400282 7.722773 28 C 9.999157 4.411651 12.189204 2.421700 10.037998 29 C 9.059652 4.946474 10.951969 2.422021 8.678025 30 C 10.041071 5.207923 12.127717 2.794161 9.793647 31 C 11.273068 6.619127 13.399414 4.229344 10.874230 32 H 4.832733 4.221098 4.846601 5.693980 5.970468 33 H 3.238945 3.841587 6.110544 4.617468 3.884539 34 H 2.644526 4.519289 5.146417 5.957394 4.136242 35 H 6.343438 4.880624 5.735280 4.918604 6.513563 36 H 6.019890 5.791769 4.337518 6.413354 6.495724 37 H 6.910563 4.657005 5.955658 5.393450 7.551918 38 H 3.704657 5.656261 5.087349 5.588744 3.184481 39 H 4.595845 7.261605 3.369154 7.389785 4.182836 40 H 4.722244 8.516207 2.161390 9.973713 6.026520 41 H 5.584053 9.420635 2.144255 9.811981 5.308942 42 H 1.080325 6.935639 4.875535 8.213643 3.150650 43 H 7.626897 1.079885 9.814545 2.942671 8.520664 44 H 3.135550 8.553157 5.900951 8.605780 1.080411 45 H 9.184400 2.744558 11.344308 2.162202 9.659460 46 H 7.222052 4.025517 8.807345 2.146585 6.913802 47 H 10.899311 5.074800 13.184722 3.404352 11.000558 48 H 9.327010 5.884767 11.093224 3.404991 8.707442 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149359 8.073739 7.527827 8.391052 33 H 5.757610 4.828358 6.832257 6.066960 6.965574 34 H 7.023568 6.362644 8.230838 7.672737 8.517485 35 H 6.212393 4.762351 7.163768 5.942918 7.048851 36 H 7.669814 6.423112 8.738890 7.661795 8.736563 37 H 6.492473 5.654707 7.606928 6.901333 7.786416 38 H 6.948236 5.177871 7.789917 6.254228 7.489510 39 H 8.782825 6.971205 9.663834 8.044077 9.336604 40 H 11.151023 10.207413 12.381738 11.535239 12.558776 41 H 11.193724 9.449262 12.122591 10.524524 11.819425 42 H 9.271012 8.448517 10.383651 9.653917 10.558262 43 H 2.929457 4.299327 4.257882 5.300025 5.282869 44 H 9.812807 8.162286 10.524530 8.998435 10.153307 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279962 3.311364 0.000000 34 H 9.881790 2.593476 1.778241 0.000000 35 H 8.298198 3.058453 4.283875 4.731156 0.000000 36 H 10.024266 2.492571 4.743946 4.530550 1.775879 37 H 9.105313 2.474346 4.898132 4.856638 1.774418 38 H 8.656525 4.034875 2.572728 3.479122 3.481584 39 H 10.487012 4.307075 4.508513 4.617227 3.520239 40 H 13.918206 4.511742 6.141408 4.678046 6.461729 41 H 12.964781 5.797372 6.571423 6.157463 5.546200 42 H 11.838497 4.756463 3.632031 2.540595 6.742335 43 H 6.622781 5.156423 4.671939 5.293533 5.938727 44 H 11.138718 6.907507 4.774812 5.187908 7.120418 45 H 4.583627 6.828185 6.012251 7.076446 6.644637 46 H 4.597344 5.589883 4.283362 5.827668 3.960829 47 H 2.675813 8.947568 7.746814 9.088852 8.163828 48 H 2.675813 8.060008 6.517720 8.175794 6.188247 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980115 4.815738 0.000000 39 H 3.152693 4.691583 2.393515 0.000000 40 H 4.970411 6.179284 6.022933 4.948348 0.000000 41 H 4.520319 6.286942 4.733639 2.493933 4.298068 42 H 6.245954 7.042937 4.522039 5.253978 4.318953 43 H 6.830345 5.623614 6.644748 8.319433 9.355961 44 H 7.183449 8.308053 3.708323 4.557419 6.825453 45 H 7.949691 6.655103 7.500166 9.294537 11.201780 46 H 5.631677 5.100324 4.219301 5.944354 9.440608 47 H 9.706797 8.492861 8.836181 10.724669 13.291490 48 H 7.932240 7.349074 6.309632 8.009344 11.864009 41 42 43 44 45 41 H 0.000000 42 H 6.041810 0.000000 43 H 10.463839 7.606696 0.000000 44 H 5.539521 4.166574 9.360729 0.000000 45 H 11.637234 9.364809 2.295267 10.335002 0.000000 46 H 8.426137 7.827961 4.765969 7.323234 4.294927 47 H 13.175607 11.237202 4.714649 11.497349 2.454826 48 H 10.460093 10.014847 6.315954 8.904641 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241914944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820747903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2437 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3036. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2392 903. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000593 -0.000003756 -0.000002411 2 9 0.000000384 -0.000002277 -0.000000362 3 9 -0.000000404 0.000002020 0.000000438 4 8 -0.000000291 0.000001734 0.000000568 5 7 -0.000000050 -0.000000821 0.000003136 6 7 -0.000000015 -0.000000678 -0.000001578 7 7 0.000000456 0.000000908 0.000004326 8 7 0.000000427 -0.000000651 0.000005893 9 7 -0.000000377 0.000001897 -0.000000567 10 6 -0.000000062 0.000000149 0.000000252 11 6 0.000000036 -0.000000428 -0.000001783 12 6 0.000000304 -0.000001358 0.000001415 13 6 -0.000000102 0.000000662 0.000000244 14 6 -0.000000274 0.000001124 -0.000003049 15 6 0.000000142 -0.000000852 -0.000001821 16 6 0.000000220 -0.000000546 -0.000000056 17 6 -0.000000444 0.000002487 0.000000564 18 6 0.000000310 -0.000001505 -0.000001741 19 6 -0.000000115 -0.000000183 -0.000000079 20 6 -0.000000476 0.000002875 0.000000668 21 6 0.000000284 -0.000001696 0.000004147 22 6 0.000000499 -0.000003052 -0.000002112 23 6 -0.000000151 0.000001526 0.000000497 24 6 0.000000113 -0.000000884 -0.000001571 25 6 -0.000000250 0.000000103 0.000005388 26 6 0.000000263 -0.000001698 -0.000002045 27 6 -0.000000187 0.000000881 -0.000000835 28 6 0.000000107 -0.000001053 -0.000001856 29 6 -0.000000211 0.000001564 -0.000000490 30 6 -0.000000091 0.000000615 -0.000001075 31 6 -0.000000265 0.000001356 -0.000000746 32 1 0.000000196 -0.000001419 -0.000002143 33 1 0.000000295 -0.000001488 0.000001601 34 1 0.000000428 -0.000002524 0.000001074 35 1 -0.000000441 0.000002182 -0.000002715 36 1 -0.000000365 0.000001727 -0.000003056 37 1 -0.000000205 0.000000691 -0.000004460 38 1 -0.000000275 0.000001820 0.000001896 39 1 -0.000000568 0.000003421 0.000000813 40 1 0.000000231 -0.000001185 -0.000000176 41 1 -0.000000717 0.000004240 0.000000959 42 1 0.000000525 -0.000002841 0.000003758 43 1 0.000000728 -0.000004358 -0.000002326 44 1 -0.000000140 0.000001633 0.000006602 45 1 0.000000475 -0.000003069 -0.000002583 46 1 -0.000000301 0.000001639 -0.000000461 47 1 0.000000270 -0.000001829 -0.000002136 48 1 -0.000000513 0.000002896 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006602 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000068 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= -2.18D-11 DEPred=-9.39D-12 R= 2.32D+00 Trust test= 2.32D+00 RLast= 2.66D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00180 0.00321 0.00328 0.00527 0.00625 Eigenvalues --- 0.00789 0.00918 0.01233 0.01354 0.01475 Eigenvalues --- 0.01634 0.01820 0.01916 0.02077 0.02101 Eigenvalues --- 0.02152 0.02159 0.02164 0.02190 0.02197 Eigenvalues --- 0.02208 0.02213 0.02215 0.02220 0.02250 Eigenvalues --- 0.02254 0.02277 0.02288 0.02303 0.02439 Eigenvalues --- 0.02466 0.02510 0.02720 0.03011 0.03876 Eigenvalues --- 0.04918 0.05080 0.05346 0.05557 0.05611 Eigenvalues --- 0.05693 0.05921 0.06466 0.06540 0.06990 Eigenvalues --- 0.07592 0.08279 0.08376 0.09306 0.12628 Eigenvalues --- 0.14631 0.15185 0.15543 0.15928 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16017 Eigenvalues --- 0.16032 0.16066 0.16199 0.16344 0.17197 Eigenvalues --- 0.17399 0.19224 0.19932 0.21943 0.22213 Eigenvalues --- 0.22699 0.22914 0.23255 0.23814 0.24009 Eigenvalues --- 0.24125 0.24682 0.24730 0.24996 0.25035 Eigenvalues --- 0.25159 0.25371 0.25836 0.26582 0.27269 Eigenvalues --- 0.27973 0.28892 0.29386 0.30577 0.31779 Eigenvalues --- 0.32366 0.32880 0.33518 0.34512 0.34529 Eigenvalues --- 0.34570 0.34625 0.34740 0.34884 0.35052 Eigenvalues --- 0.35437 0.35488 0.35505 0.35569 0.35639 Eigenvalues --- 0.35720 0.35757 0.36012 0.36099 0.36237 Eigenvalues --- 0.36382 0.40332 0.41527 0.41975 0.42703 Eigenvalues --- 0.43107 0.43485 0.44241 0.45566 0.46291 Eigenvalues --- 0.46456 0.46816 0.47443 0.47636 0.47770 Eigenvalues --- 0.47919 0.48701 0.49462 0.49900 0.51913 Eigenvalues --- 0.52791 0.53616 0.54672 0.56357 0.61264 Eigenvalues --- 0.64887 0.65749 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.29189780D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56899 0.43101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 -0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35576 D8 3.03744 -0.00000 -0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00001 -1.02795 D11 1.05841 -0.00000 -0.00000 -0.00000 -0.00001 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00000 -0.00001 3.12153 D13 1.97338 -0.00000 -0.00000 -0.00001 -0.00001 1.97337 D14 -2.22345 -0.00000 -0.00000 -0.00001 -0.00001 -2.22346 D15 -0.16033 -0.00000 -0.00000 -0.00001 -0.00001 -0.16034 D16 -0.01599 0.00000 0.00000 -0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 -0.00000 0.00001 0.00001 -3.02902 D19 0.11911 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92119 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 0.00000 -0.00000 -0.90640 D45 -0.88804 0.00000 -0.00000 0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 0.00000 -0.00000 1.20380 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00001 -3.07156 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00001 0.06358 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00001 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00001 -1.99929 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00001 -0.96994 D53 2.16521 -0.00000 -0.00000 -0.00000 -0.00001 2.16520 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 0.00000 0.00000 1.93000 D64 -1.22226 -0.00000 -0.00000 -0.00000 -0.00001 -1.22227 D65 -2.17095 -0.00000 -0.00000 0.00000 0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00001 0.95996 D67 -0.10475 -0.00000 -0.00000 0.00000 0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92627 -0.00000 -0.00000 0.00001 0.00001 -2.92627 D90 0.21695 -0.00000 -0.00000 0.00001 0.00001 0.21695 D91 0.22999 -0.00000 -0.00000 0.00001 0.00001 0.23000 D92 -2.90998 -0.00000 -0.00000 0.00001 0.00001 -2.90997 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.500283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763217 -1.701252 2.596206 2 9 0 -3.549682 -0.999964 1.766491 3 9 0 -6.991851 -0.956908 -1.399019 4 8 0 -0.814831 0.236525 -1.265607 5 7 0 -2.119249 2.019141 0.700685 6 7 0 1.555789 -1.052659 0.249860 7 7 0 -1.848967 2.725774 -0.421583 8 7 0 -3.658836 3.572147 0.623453 9 7 0 8.633208 0.990215 -1.670506 10 6 0 -1.514161 -0.222349 -0.134557 11 6 0 -0.878707 -1.580821 0.288857 12 6 0 -1.367242 0.817537 1.004059 13 6 0 -2.998764 -0.433027 -0.467691 14 6 0 -0.818957 -2.561849 -0.886502 15 6 0 0.489517 -1.408352 0.897834 16 6 0 -3.943040 -0.806171 0.487319 17 6 0 -3.470916 -0.247432 -1.767009 18 6 0 2.659049 -0.984242 1.074824 19 6 0 -5.286130 -0.988501 0.208126 20 6 0 -4.810070 -0.419747 -2.100280 21 6 0 -3.203864 2.529764 1.300494 22 6 0 2.417619 -1.300334 2.383228 23 6 0 -5.695387 -0.787379 -1.100676 24 6 0 3.954103 -0.573979 0.498418 25 6 0 -2.799312 3.644588 -0.422004 26 6 0 5.152294 -0.726634 1.207311 27 6 0 3.990543 -0.016972 -0.785795 28 6 0 6.357733 -0.323963 0.655549 29 6 0 5.190582 0.387202 -1.349131 30 6 0 6.379795 0.236076 -0.627265 31 6 0 7.626000 0.652863 -1.204338 32 1 0 -1.530182 -1.997601 1.061727 33 1 0 -0.313100 1.081640 1.107601 34 1 0 -1.735295 0.429397 1.952634 35 1 0 -0.160353 -2.178882 -1.666797 36 1 0 -1.815119 -2.714658 -1.308410 37 1 0 -0.436389 -3.527054 -0.546620 38 1 0 -1.012754 1.183322 -1.366073 39 1 0 -2.758122 0.033448 -2.532430 40 1 0 -5.983027 -1.275024 0.985246 41 1 0 -5.163971 -0.273238 -3.113407 42 1 0 -3.613229 2.120653 2.212716 43 1 0 3.102538 -1.307156 3.218088 44 1 0 -2.866923 4.390549 -1.200630 45 1 0 5.152803 -1.174292 2.194844 46 1 0 3.064259 0.097228 -1.336107 47 1 0 7.280738 -0.446951 1.210445 48 1 0 5.210241 0.820132 -2.342802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755396 4.676627 0.000000 4 O 4.599872 4.266373 6.292667 0.000000 5 N 5.073750 3.506719 6.083409 2.957285 0.000000 6 N 2.560113 5.326235 8.705751 3.094911 4.810936 7 N 5.960631 4.643407 6.400530 2.824566 1.353465 8 N 7.159263 4.714091 5.975928 4.773185 2.188177 9 N 9.348026 12.813921 15.748253 9.486698 11.058778 10 C 3.851061 2.891715 5.669526 1.406735 2.467395 11 C 2.834480 3.107234 6.372497 2.392318 3.829919 12 C 3.663071 2.940690 6.368646 2.407098 1.449622 13 C 5.014814 2.369915 4.133590 2.419615 2.855132 14 C 3.920862 4.115181 6.398682 2.823940 5.019501 15 C 1.745041 4.151683 7.839018 3.014535 4.311872 16 C 5.234256 1.352246 3.588348 3.734389 3.369588 17 C 6.251330 3.613604 3.610506 2.745980 3.613014 18 C 2.534341 6.247158 9.962957 4.362996 5.656185 19 C 6.542594 2.333214 2.343799 4.864678 4.395186 20 C 7.400052 4.108181 2.353821 4.133922 4.586294 21 C 5.942903 3.577111 5.813183 4.189427 1.340483 22 C 1.715558 6.006601 10.146992 5.111229 5.867967 23 C 7.497711 3.587464 1.341106 4.989530 4.889808 24 C 3.981609 7.622090 11.115791 5.148926 6.606875 25 C 7.097832 5.188876 6.301247 4.032955 2.089257 26 C 4.705625 8.724206 12.422811 6.530665 7.789178 27 C 4.968939 8.020937 11.039587 4.835917 6.609458 28 C 6.079612 9.992399 13.521584 7.446519 8.794964 29 C 6.287199 9.382086 12.256459 6.007883 7.765217 30 C 6.759434 10.288459 13.446923 7.222889 8.785017 31 C 8.190469 11.681333 14.707509 8.451314 10.023259 32 H 2.775271 2.360159 6.080143 3.304471 4.075729 33 H 3.334500 3.904187 7.419200 2.568671 2.075251 34 H 3.346104 2.317267 6.386455 3.352840 2.059632 35 H 4.387973 4.966373 6.945091 2.534460 5.202465 36 H 4.787571 3.924780 5.467765 3.116390 5.151486 37 H 3.827528 4.629175 7.092694 3.850284 5.928581 38 H 5.212917 4.584288 6.350690 0.972467 2.488857 39 H 6.458476 4.491685 4.493316 2.328618 3.847618 40 H 6.949005 2.570441 2.608379 5.836212 5.085398 41 H 8.352872 5.191095 2.597629 4.752815 5.391904 42 H 5.822998 3.153000 5.825040 4.845586 2.128032 43 H 2.452442 6.815682 11.105721 6.150793 6.683460 44 H 8.043875 6.190930 6.756455 4.633705 3.130110 45 H 4.439284 8.714764 12.667112 7.041149 8.081663 46 H 4.898205 7.387433 10.111405 3.882230 5.891607 47 H 6.780242 10.858775 14.518131 8.493303 9.731455 48 H 7.108249 9.845572 12.366876 6.148368 8.026323 6 7 8 9 10 6 N 0.000000 7 N 5.130278 0.000000 8 N 6.980023 2.254789 0.000000 9 N 7.612556 10.698036 12.768045 0.000000 10 C 3.203401 2.980924 4.424072 10.334338 0.000000 11 C 2.491434 4.471341 5.864653 10.046186 1.558373 12 C 3.551135 2.430202 3.603351 10.353363 1.548998 13 C 4.652179 3.361873 4.203298 11.780287 1.536038 14 C 3.034533 5.407035 6.926095 10.127944 2.553819 15 C 1.297429 4.929540 6.487642 8.869566 2.546990 16 C 5.509470 4.205458 4.389644 12.885854 2.574302 17 C 5.475757 3.644289 4.509857 12.167617 2.548415 18 C 1.379286 6.027077 7.802569 6.864831 4.411209 19 C 6.842346 5.099653 4.860051 14.184236 3.864217 20 C 6.815269 4.634702 4.967825 13.523847 3.842662 21 C 6.049122 2.199935 1.323611 12.300948 3.533920 22 C 2.314163 6.502328 7.985060 7.766140 4.791678 23 C 7.380642 5.253414 5.111324 14.449678 4.328429 24 C 2.458217 6.738723 8.669650 5.389338 5.515996 25 C 6.440686 1.321883 1.355364 11.802837 4.085026 26 C 3.736022 7.974339 9.821223 4.831787 6.818837 27 C 2.841348 6.461825 8.566257 4.832338 5.546895 28 C 4.873833 8.821055 10.747667 3.509328 7.912098 29 C 4.223943 7.475594 9.609743 3.509784 6.841075 30 C 5.069638 8.599618 10.652126 2.595178 7.922591 31 C 6.470778 9.730604 11.798753 1.159995 9.244077 32 H 3.327951 4.961059 5.978741 10.940139 2.140764 33 H 2.963730 2.720380 4.198926 9.368173 2.164692 34 H 3.990885 3.305023 3.917092 10.997614 2.197736 35 H 2.808397 5.334569 7.110483 9.347187 2.829943 36 H 4.068594 5.512341 6.830469 11.091652 2.771301 37 H 3.275024 6.411620 7.883647 10.194432 3.500352 38 H 3.769385 1.992604 4.082456 9.652697 1.934929 39 H 5.246960 3.539895 4.826311 11.463888 2.713423 40 H 7.577861 5.922500 5.387748 15.027264 4.725764 41 H 7.554749 5.218165 5.569250 13.929840 4.711396 42 H 6.375066 3.227743 2.152829 12.896997 3.924976 43 H 3.356721 7.350451 8.732463 7.730755 5.807834 44 H 7.161901 2.101101 2.150393 12.001504 4.923952 45 H 4.090998 8.430954 10.131285 5.633759 7.126058 46 H 2.472451 5.646715 7.817605 5.649995 4.744236 47 H 5.836493 9.802102 11.669275 3.492062 8.899984 48 H 4.856363 7.560090 9.748476 3.492509 7.154068 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910893 3.075523 0.000000 15 C 1.507526 2.900590 3.870920 2.495299 0.000000 16 C 3.166956 3.088394 1.393893 3.837927 4.492071 17 C 3.567080 3.638464 1.394848 3.628320 4.912652 18 C 3.672787 4.411625 5.890164 4.293270 2.217671 19 C 4.447779 4.387820 2.448943 4.860994 5.831815 20 C 4.744648 4.798005 2.438514 4.689439 6.168602 21 C 4.829769 2.528393 3.456396 6.032848 5.414052 22 C 3.915460 4.551116 6.182003 4.770532 2.436317 23 C 5.075506 5.073313 2.792492 5.193668 6.529371 24 C 4.941022 5.523469 7.021082 5.352732 3.585954 25 C 5.612392 3.475154 4.082746 6.531265 6.171756 26 C 6.160046 6.702994 8.326559 6.588468 4.722500 27 C 5.225906 5.710153 7.008901 5.442226 4.126466 28 C 7.353925 7.816631 9.424309 7.674042 5.972483 29 C 6.587289 6.980526 8.277385 6.710103 5.511159 30 C 7.538319 7.938256 9.403751 7.727718 6.302813 31 C 8.919025 9.261887 10.705485 9.041719 7.719918 32 H 1.093368 2.820439 2.635098 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624549 34 H 2.746430 1.088995 2.863234 4.224681 3.072412 35 H 2.167554 4.191489 3.541531 1.090542 2.755609 36 H 2.171109 4.245528 2.704378 1.092563 3.447505 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424250 2.713653 3.780721 3.754846 39 H 3.754693 3.880218 2.130412 3.633869 4.938892 40 H 5.160673 5.068001 3.424297 5.641540 6.474507 41 H 5.625715 5.706003 3.422495 5.392216 7.024277 42 H 4.987961 2.864161 3.752790 6.272076 5.569140 43 H 4.950313 5.421732 7.181570 5.813780 3.495954 44 H 6.467522 4.458264 4.880725 7.254563 7.021147 45 H 6.338546 6.920718 8.607358 6.861627 4.845952 46 H 4.582940 5.062946 6.147810 4.727811 3.726468 47 H 8.289241 8.742373 10.415589 8.629892 6.866054 48 H 7.054466 7.380025 8.513178 7.064689 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796718 0.000000 19 C 1.383865 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512277 4.146529 6.839072 4.231700 4.779621 22 C 6.655572 7.280653 1.367525 8.010995 8.550834 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900564 7.769794 1.475712 9.254080 9.142634 25 C 4.684468 4.172279 7.311653 5.295927 4.835140 26 C 9.124134 9.134329 2.510017 10.489406 10.501573 27 C 8.073747 7.529227 2.484027 9.380213 8.907350 28 C 10.313425 10.123091 3.780479 11.671389 11.503199 29 C 9.392536 8.694764 3.763652 10.680781 10.061234 30 C 10.435013 9.928208 4.269688 11.759731 11.305440 31 C 11.782749 11.147586 5.704849 13.092449 12.514354 32 H 2.751606 3.851141 4.310072 3.981716 4.821367 33 H 4.138242 4.472317 3.619753 5.461279 5.724282 34 H 2.923682 4.160075 4.698849 4.202639 5.157655 35 H 4.564348 3.834106 4.110070 5.586227 4.990224 36 H 3.375650 3.006523 5.356521 4.162621 3.855309 37 H 4.557284 4.631806 4.321656 5.525747 5.585544 38 H 3.997464 2.872345 4.913090 5.045459 4.186705 39 H 3.350802 1.082976 6.587390 3.865986 2.145374 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839260 2.163305 8.902048 3.399868 1.083115 42 H 3.413512 4.633173 7.090603 4.060027 5.146649 43 H 7.572863 8.317722 2.212360 8.918024 9.575067 44 H 5.568940 4.711312 8.037564 6.063937 5.265372 45 H 9.262047 9.535401 2.740323 10.627929 10.875489 46 H 7.296797 6.558428 2.673268 8.561101 7.928196 47 H 11.252783 11.158095 4.654791 12.618402 12.535919 48 H 9.717870 8.765484 4.630822 10.952268 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887890 0.000000 23 C 4.793406 8.844296 0.000000 24 C 7.843025 2.537890 9.783420 0.000000 25 C 2.091290 7.716084 5.337620 8.015741 0.000000 26 C 8.968734 3.031561 11.090658 1.400533 9.219018 27 C 7.911887 3.763485 9.721621 1.400282 7.722790 28 C 9.999192 4.411652 12.189207 2.421700 10.038026 29 C 9.059680 4.946474 10.951972 2.422021 8.678048 30 C 10.041104 5.207923 12.127721 2.794161 9.793676 31 C 11.273105 6.619128 13.399418 4.229344 10.874263 32 H 4.832727 4.221099 4.846603 5.693979 5.970464 33 H 3.238948 3.841595 6.110543 4.617488 3.884539 34 H 2.644527 4.519300 5.146415 5.957412 4.136242 35 H 6.343431 4.880623 5.735275 4.918599 6.513556 36 H 6.019879 5.791767 4.337515 6.413350 6.495719 37 H 6.910556 4.657000 5.955658 5.393439 7.551913 38 H 3.704652 5.656259 5.087352 5.588748 3.184475 39 H 4.595822 7.261608 3.369154 7.389788 4.182813 40 H 4.722239 8.516210 2.161390 9.973716 6.026523 41 H 5.584027 9.420638 2.144255 9.811983 5.308920 42 H 1.080325 6.935658 4.875510 8.213670 3.150650 43 H 7.626914 1.079885 9.814549 2.942671 8.520673 44 H 3.135550 8.553162 5.900944 8.605795 1.080411 45 H 9.184431 2.744560 11.344310 2.162202 9.659484 46 H 7.222067 4.025516 8.807347 2.146585 6.913813 47 H 10.899349 5.074802 13.184725 3.404352 11.000590 48 H 9.327036 5.884767 11.093227 3.404991 8.707465 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803825 6.149360 8.073738 7.527827 8.391051 33 H 5.757632 4.828378 6.832282 6.066983 6.965600 34 H 7.023589 6.362661 8.230861 7.672757 8.517508 35 H 6.212386 4.762347 7.163760 5.942912 7.048843 36 H 7.669806 6.423109 8.738882 7.661790 8.736555 37 H 6.492458 5.654697 7.606911 6.901321 7.786400 38 H 6.948242 5.177877 7.789925 6.254236 7.489520 39 H 8.782828 6.971208 9.663837 8.044080 9.336608 40 H 11.151028 10.207417 12.381743 11.535243 12.558781 41 H 11.193726 9.449263 12.122593 10.524525 11.819427 42 H 9.271046 8.448542 10.383689 9.653947 10.558298 43 H 2.929459 4.299326 4.257883 5.300025 5.282870 44 H 9.812828 8.162302 10.524557 8.998457 10.153335 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279989 3.311362 0.000000 34 H 9.881814 2.593474 1.778241 0.000000 35 H 8.298189 3.058453 4.283879 4.731157 0.000000 36 H 10.024258 2.492571 4.743948 4.530548 1.775879 37 H 9.105296 2.474347 4.898133 4.856639 1.774418 38 H 8.656536 4.034875 2.572726 3.479121 3.481586 39 H 10.487015 4.307082 4.508510 4.617223 3.520245 40 H 13.918212 4.511739 6.141409 4.678046 6.461720 41 H 12.964782 5.797379 6.571420 6.157459 5.546202 42 H 11.838537 4.756456 3.632036 2.540596 6.742327 43 H 6.622782 5.156423 4.671946 5.293545 5.938726 44 H 11.138750 6.907503 4.774812 5.187908 7.120411 45 H 4.583627 6.828182 6.012272 7.076466 6.644629 46 H 4.597344 5.589884 4.283378 5.827682 3.960828 47 H 2.675813 8.947566 7.746840 9.088876 8.163818 48 H 2.675813 8.060008 6.517742 8.175812 6.188242 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980121 4.815739 0.000000 39 H 3.152707 4.691594 2.393513 0.000000 40 H 4.970399 6.179275 6.022937 4.948349 0.000000 41 H 4.520327 6.286950 4.733640 2.493933 4.298068 42 H 6.245939 7.042929 4.522034 5.253955 4.318940 43 H 6.830343 5.623609 6.644745 8.319435 9.355966 44 H 7.183444 8.308048 3.708318 4.557396 6.825458 45 H 7.949682 6.655087 7.500171 9.294540 11.201784 46 H 5.631678 5.100319 4.219305 5.944356 9.440611 47 H 9.706787 8.492842 8.836189 10.724672 13.291496 48 H 7.932237 7.349063 6.309641 8.009346 11.864013 41 42 43 44 45 41 H 0.000000 42 H 6.041780 0.000000 43 H 10.463842 7.606719 0.000000 44 H 5.539500 4.166574 9.360736 0.000000 45 H 11.637236 9.364844 2.295271 10.335024 0.000000 46 H 8.426139 7.827978 4.765968 7.323243 4.294926 47 H 13.175608 11.237244 4.714651 11.497379 2.454827 48 H 10.460094 10.014875 6.315953 8.904662 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238720130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817552887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1630 980. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000487 -0.000003357 -0.000002276 2 9 0.000000384 -0.000002249 -0.000000318 3 9 -0.000000367 0.000002017 0.000000446 4 8 -0.000000317 0.000001639 0.000000604 5 7 0.000000204 -0.000000869 0.000003328 6 7 -0.000000053 -0.000000387 -0.000001528 7 7 -0.000000281 0.000000302 0.000003882 8 7 0.000000322 -0.000000798 0.000005640 9 7 -0.000000509 0.000001931 -0.000000486 10 6 -0.000000006 0.000000104 0.000000216 11 6 -0.000000006 -0.000000327 -0.000001794 12 6 0.000000292 -0.000001386 0.000001480 13 6 -0.000000112 0.000000676 0.000000229 14 6 -0.000000270 0.000001152 -0.000003095 15 6 0.000000307 -0.000001394 -0.000001956 16 6 0.000000198 -0.000000528 -0.000000069 17 6 -0.000000422 0.000002370 0.000000557 18 6 0.000000271 -0.000001439 -0.000001729 19 6 -0.000000100 -0.000000119 -0.000000048 20 6 -0.000000438 0.000002846 0.000000656 21 6 0.000000435 -0.000001555 0.000004223 22 6 0.000000570 -0.000003392 -0.000002218 23 6 -0.000000222 0.000001601 0.000000482 24 6 0.000000124 -0.000000835 -0.000001557 25 6 0.000000137 0.000000806 0.000005780 26 6 0.000000239 -0.000001751 -0.000002077 27 6 -0.000000172 0.000000883 -0.000000848 28 6 0.000000054 -0.000001100 -0.000001645 29 6 -0.000000398 0.000001547 -0.000000589 30 6 -0.000000240 0.000000621 -0.000000996 31 6 0.000000133 0.000001429 -0.000000944 32 1 0.000000203 -0.000001400 -0.000002140 33 1 0.000000307 -0.000001479 0.000001627 34 1 0.000000449 -0.000002544 0.000001086 35 1 -0.000000442 0.000002166 -0.000002705 36 1 -0.000000384 0.000001738 -0.000003058 37 1 -0.000000210 0.000000698 -0.000004456 38 1 -0.000000293 0.000001826 0.000001902 39 1 -0.000000549 0.000003351 0.000000785 40 1 0.000000220 -0.000001138 -0.000000164 41 1 -0.000000713 0.000004203 0.000000944 42 1 0.000000584 -0.000002815 0.000003776 43 1 0.000000729 -0.000004353 -0.000002331 44 1 -0.000000158 0.000001629 0.000006588 45 1 0.000000478 -0.000003057 -0.000002576 46 1 -0.000000272 0.000001612 -0.000000477 47 1 0.000000299 -0.000001790 -0.000002116 48 1 -0.000000493 0.000002919 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006588 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000630 RMS 0.000000115 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= 2.18D-11 DEPred=-1.50D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 4.23D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00174 0.00300 0.00393 0.00485 0.00624 Eigenvalues --- 0.00778 0.00933 0.01159 0.01381 0.01492 Eigenvalues --- 0.01685 0.01851 0.01920 0.02091 0.02100 Eigenvalues --- 0.02150 0.02157 0.02170 0.02190 0.02199 Eigenvalues --- 0.02209 0.02215 0.02219 0.02228 0.02248 Eigenvalues --- 0.02260 0.02276 0.02287 0.02306 0.02457 Eigenvalues --- 0.02502 0.02522 0.02709 0.03215 0.03886 Eigenvalues --- 0.04939 0.05043 0.05326 0.05545 0.05612 Eigenvalues --- 0.05689 0.05955 0.06438 0.06528 0.06893 Eigenvalues --- 0.07615 0.08358 0.08413 0.09311 0.12530 Eigenvalues --- 0.14778 0.15219 0.15662 0.15929 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16005 0.16024 Eigenvalues --- 0.16033 0.16069 0.16192 0.16332 0.17191 Eigenvalues --- 0.17654 0.19143 0.19608 0.21953 0.22265 Eigenvalues --- 0.22758 0.22998 0.23384 0.23890 0.24020 Eigenvalues --- 0.24273 0.24705 0.24794 0.24883 0.25063 Eigenvalues --- 0.25184 0.25391 0.25866 0.26651 0.27294 Eigenvalues --- 0.27974 0.28827 0.29324 0.30519 0.31816 Eigenvalues --- 0.32409 0.32569 0.33245 0.34414 0.34513 Eigenvalues --- 0.34534 0.34586 0.34674 0.34844 0.35073 Eigenvalues --- 0.35412 0.35489 0.35509 0.35565 0.35644 Eigenvalues --- 0.35729 0.35762 0.36014 0.36104 0.36232 Eigenvalues --- 0.36285 0.40508 0.41319 0.41982 0.42717 Eigenvalues --- 0.43064 0.43480 0.44435 0.45671 0.46199 Eigenvalues --- 0.46488 0.46818 0.47472 0.47634 0.47773 Eigenvalues --- 0.47937 0.48807 0.49506 0.49971 0.51914 Eigenvalues --- 0.52768 0.53674 0.54718 0.56374 0.61005 Eigenvalues --- 0.64812 0.65404 1.28994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.77482596D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73936484D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64663 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61902 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91845 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00002 0.00002 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 -0.00003 -0.00003 -2.84321 D6 -0.75743 -0.00000 0.00000 -0.00003 -0.00003 -0.75746 D7 1.35576 -0.00000 0.00000 -0.00003 -0.00003 1.35573 D8 3.03743 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00002 0.00002 -1.02792 D11 1.05841 0.00000 0.00000 0.00002 0.00002 1.05843 D12 3.12153 0.00000 0.00000 0.00002 0.00002 3.12155 D13 1.97337 0.00000 0.00000 0.00003 0.00003 1.97340 D14 -2.22346 0.00000 0.00000 0.00003 0.00003 -2.22343 D15 -0.16034 0.00000 0.00000 0.00003 0.00003 -0.16031 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00002 -0.00002 -3.13799 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00001 0.00001 -3.12640 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00001 0.00001 -0.92117 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25052 D32 -2.98703 0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00002 0.00002 -2.99198 D34 -0.82031 0.00000 0.00000 0.00002 0.00002 -0.82029 D35 1.22535 0.00000 0.00000 0.00002 0.00002 1.22536 D36 1.17484 -0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93664 D38 -0.89100 -0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23016 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00001 0.00001 -2.99823 D43 1.20080 -0.00000 0.00000 0.00001 0.00001 1.20081 D44 -0.90640 -0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88804 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97218 0.00000 0.00000 0.00001 0.00001 -2.97217 D47 1.20380 0.00000 0.00000 0.00001 0.00001 1.20382 D48 -3.07156 0.00000 0.00000 0.00002 0.00002 -3.07154 D49 0.06358 0.00000 0.00000 0.00003 0.00003 0.06361 D50 1.14876 0.00000 0.00000 0.00002 0.00002 1.14878 D51 -1.99929 0.00000 0.00000 0.00003 0.00003 -1.99926 D52 -0.96994 0.00000 0.00000 0.00002 0.00002 -0.96992 D53 2.16520 0.00000 0.00000 0.00003 0.00003 2.16523 D54 1.11856 -0.00000 0.00000 0.00001 0.00001 1.11857 D55 -0.98382 -0.00000 0.00000 0.00001 0.00001 -0.98381 D56 -3.07150 -0.00000 0.00000 0.00001 0.00001 -3.07149 D57 -1.07254 0.00000 0.00000 0.00001 0.00001 -1.07253 D58 3.10827 0.00000 0.00000 0.00001 0.00001 3.10828 D59 1.02059 0.00000 0.00000 0.00001 0.00001 1.02060 D60 -3.12415 0.00000 0.00000 0.00001 0.00001 -3.12414 D61 1.05666 0.00000 0.00000 0.00001 0.00001 1.05667 D62 -1.03102 0.00000 0.00000 0.00001 0.00001 -1.03101 D63 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.92999 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17095 -0.00000 0.00000 -0.00000 -0.00000 -2.17096 D66 0.95996 0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10475 -0.00000 0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02618 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13044 D88 0.00410 -0.00000 0.00000 -0.00001 -0.00001 0.00409 D89 -2.92627 -0.00000 0.00000 -0.00006 -0.00006 -2.92633 D90 0.21695 -0.00000 0.00000 -0.00006 -0.00006 0.21689 D91 0.23000 -0.00000 0.00000 -0.00006 -0.00006 0.22994 D92 -2.90997 -0.00000 0.00000 -0.00006 -0.00006 -2.91003 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-7.040404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763203 -1.701293 2.596183 2 9 0 -3.549682 -0.999909 1.766499 3 9 0 -6.991863 -0.956867 -1.398997 4 8 0 -0.814832 0.236504 -1.265632 5 7 0 -2.119214 2.019129 0.700687 6 7 0 1.555782 -1.052688 0.249843 7 7 0 -1.848970 2.725753 -0.421595 8 7 0 -3.658778 3.572163 0.623520 9 7 0 8.633189 0.990288 -1.670466 10 6 0 -1.514156 -0.222364 -0.134576 11 6 0 -0.878714 -1.580844 0.288829 12 6 0 -1.367211 0.817518 1.004041 13 6 0 -2.998765 -0.433026 -0.467698 14 6 0 -0.818968 -2.561865 -0.886536 15 6 0 0.489509 -1.408389 0.897811 16 6 0 -3.943043 -0.806135 0.487325 17 6 0 -3.470919 -0.247454 -1.767018 18 6 0 2.659038 -0.984266 1.074813 19 6 0 -5.286136 -0.988450 0.208141 20 6 0 -4.810077 -0.419757 -2.100280 21 6 0 -3.203793 2.529774 1.300544 22 6 0 2.417602 -1.300365 2.383215 23 6 0 -5.695396 -0.787351 -1.100665 24 6 0 3.954091 -0.573986 0.498417 25 6 0 -2.799298 3.644585 -0.421976 26 6 0 5.152272 -0.726564 1.207345 27 6 0 3.990541 -0.017039 -0.785822 28 6 0 6.357708 -0.323873 0.655593 29 6 0 5.190578 0.387153 -1.349149 30 6 0 6.379780 0.236106 -0.627247 31 6 0 7.625982 0.652915 -1.204309 32 1 0 -1.530195 -1.997623 1.061695 33 1 0 -0.313064 1.081611 1.107562 34 1 0 -1.735245 0.429378 1.952623 35 1 0 -0.160352 -2.178903 -1.666822 36 1 0 -1.815129 -2.714657 -1.308452 37 1 0 -0.436418 -3.527078 -0.546655 38 1 0 -1.012770 1.183297 -1.366107 39 1 0 -2.758124 0.033397 -2.532448 40 1 0 -5.983036 -1.274944 0.985269 41 1 0 -5.163979 -0.273266 -3.113410 42 1 0 -3.613123 2.120672 2.212786 43 1 0 3.102516 -1.307186 3.218079 44 1 0 -2.866931 4.390544 -1.200602 45 1 0 5.152774 -1.174171 2.194900 46 1 0 3.064266 0.097102 -1.336161 47 1 0 7.280704 -0.446799 1.210517 48 1 0 5.210244 0.820037 -2.342841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755381 4.676626 0.000000 4 O 4.599878 4.266373 6.292665 0.000000 5 N 5.073734 3.506677 6.083415 2.957292 0.000000 6 N 2.560114 5.326236 8.705751 3.094914 4.810917 7 N 5.960635 4.643354 6.400496 2.824571 1.353464 8 N 7.159236 4.714037 5.975964 4.773211 2.188178 9 N 9.348026 12.813897 15.748250 9.486685 11.058710 10 C 3.851058 2.891717 5.669526 1.406734 2.467397 11 C 2.834481 3.107259 6.372495 2.392318 3.829919 12 C 3.663057 2.940674 6.368654 2.407097 1.449622 13 C 5.014805 2.369915 4.133589 2.419614 2.855135 14 C 3.920865 4.115227 6.398693 2.823934 5.019505 15 C 1.745041 4.151691 7.839014 3.014542 4.311864 16 C 5.234247 1.352245 3.588347 3.734388 3.369568 17 C 6.251317 3.613604 3.610506 2.745979 3.613042 18 C 2.534341 6.247149 9.962950 4.362996 5.656151 19 C 6.542583 2.333213 2.343799 4.864676 4.395171 20 C 7.400038 4.108182 2.353821 4.133921 4.586320 21 C 5.942867 3.577068 5.813231 4.189448 1.340484 22 C 1.715557 6.006587 10.146978 5.111231 5.867934 23 C 7.497699 3.587464 1.341106 4.989529 4.889814 24 C 3.981609 7.622077 11.115786 5.148922 6.606830 25 C 7.097824 5.188817 6.301232 4.032973 2.089256 26 C 4.705624 8.724183 12.422804 6.530654 7.789098 27 C 4.968942 8.020931 11.039586 4.835919 6.609448 28 C 6.079611 9.992373 13.521578 7.446507 8.794880 29 C 6.287202 9.382076 12.256458 6.007880 7.765194 30 C 6.759435 10.288438 13.446919 7.222879 8.784958 31 C 8.190469 11.681310 14.707505 8.451302 10.023194 32 H 2.775273 2.360192 6.080132 3.304470 4.075729 33 H 3.334502 3.904180 7.419204 2.568662 2.075251 34 H 3.346069 2.317258 6.386475 3.352839 2.059632 35 H 4.387970 4.966415 6.945117 2.534461 5.202472 36 H 4.787576 3.924839 5.467779 3.116373 5.151489 37 H 3.827534 4.629220 7.092696 3.850283 5.928582 38 H 5.212935 4.584270 6.350665 0.972467 2.488870 39 H 6.458464 4.491685 4.493315 2.328617 3.847662 40 H 6.948997 2.570443 2.608377 5.836211 5.085374 41 H 8.352856 5.191096 2.597630 4.752813 5.391939 42 H 5.822941 3.152971 5.825127 4.845608 2.128031 43 H 2.452440 6.815661 11.105702 6.150794 6.683420 44 H 8.043875 6.190866 6.756421 4.633722 3.130110 45 H 4.439281 8.714736 12.667104 7.041137 8.081563 46 H 4.898209 7.387438 10.111406 3.882243 5.891639 47 H 6.780240 10.858743 14.518124 8.493288 9.731351 48 H 7.108252 9.845567 12.366877 6.148369 8.026323 6 7 8 9 10 6 N 0.000000 7 N 5.130281 0.000000 8 N 6.980008 2.254790 0.000000 9 N 7.612557 10.697999 12.767964 0.000000 10 C 3.203395 2.980918 4.424087 10.334317 0.000000 11 C 2.491434 4.471340 5.864661 10.046187 1.558374 12 C 3.551109 2.430204 3.603352 10.353301 1.548998 13 C 4.652177 3.361851 4.203321 11.780273 1.536038 14 C 3.034537 5.407031 6.926116 10.127962 2.553820 15 C 1.297430 4.929548 6.487635 8.869567 2.546989 16 C 5.509471 4.205414 4.389629 12.885838 2.574304 17 C 5.475752 3.644289 4.509926 12.167611 2.548414 18 C 1.379286 6.027073 7.802532 6.864831 4.411198 19 C 6.842347 5.099606 4.860043 14.184223 3.864217 20 C 6.815266 4.634692 4.967897 13.523845 3.842662 21 C 6.049096 2.199935 1.323611 12.300856 3.533936 22 C 2.314163 6.502324 7.985014 7.766140 4.791668 23 C 7.380641 5.253383 5.111359 14.449672 4.328430 24 C 2.458217 6.738711 8.669601 5.389338 5.515982 25 C 6.440686 1.321883 1.355364 11.802787 4.085031 26 C 3.736028 7.974291 9.821125 4.831786 6.818815 27 C 2.841342 6.461846 8.566253 4.832337 5.546888 28 C 4.873838 8.821004 10.747563 3.509328 7.912075 29 C 4.223939 7.475603 9.609725 3.509784 6.841065 30 C 5.069638 8.599591 10.652058 2.595178 7.922572 31 C 6.470778 9.730571 11.798677 1.159995 9.244056 32 H 3.327951 4.961053 5.978744 10.940141 2.140763 33 H 2.963697 2.720392 4.198922 9.368096 2.164689 34 H 3.990845 3.305024 3.917089 10.997538 2.197737 35 H 2.808395 5.334574 7.110514 9.347201 2.829949 36 H 4.068595 5.512325 6.830495 11.091664 2.771299 37 H 3.275038 6.411618 7.883663 10.194475 3.500352 38 H 3.769401 1.992612 4.082481 9.652690 1.934926 39 H 5.246953 3.539922 4.826404 11.463885 2.713422 40 H 7.577865 5.922444 5.387716 15.027250 4.725766 41 H 7.554745 5.218167 5.569345 13.929842 4.711396 42 H 6.375025 3.227742 2.152829 12.896883 3.924995 43 H 3.356722 7.350445 8.732404 7.730757 5.807823 44 H 7.161910 2.101101 2.150393 12.001470 4.923954 45 H 4.091009 8.430888 10.131158 5.633758 7.126034 46 H 2.472438 5.646780 7.817654 5.649995 4.744240 47 H 5.836500 9.802032 11.669143 3.492062 8.899957 48 H 4.856357 7.560122 9.748490 3.492510 7.154062 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526744 2.528210 0.000000 14 C 1.532140 3.910893 3.075532 0.000000 15 C 1.507526 2.900578 3.870918 2.495299 0.000000 16 C 3.166968 3.088391 1.393893 3.837958 4.492074 17 C 3.567066 3.638478 1.394847 3.628304 4.912644 18 C 3.672787 4.411588 5.890156 4.293278 2.217671 19 C 4.447787 4.387819 2.448942 4.861022 5.831815 20 C 4.744638 4.798020 2.438515 4.689430 6.168595 21 C 4.829776 2.528393 3.456428 6.032868 5.414037 22 C 3.915459 4.551083 6.181991 4.770539 2.436316 23 C 5.075505 5.073321 2.792492 5.193679 6.529368 24 C 4.941022 5.523422 7.021073 5.352743 3.585955 25 C 5.612396 3.475155 4.082743 6.531274 6.171761 26 C 6.160053 6.702923 8.326544 6.588503 4.722505 27 C 5.225898 5.710131 7.008898 5.442211 4.126463 28 C 7.353931 7.816557 9.424292 7.674077 5.972487 29 C 6.587283 6.980495 8.277378 6.710095 5.511157 30 C 7.538318 7.938199 9.403739 7.727733 6.302813 31 C 8.919025 9.261826 10.705472 9.041736 7.719918 32 H 1.093368 2.820444 2.635091 2.149376 2.110275 33 H 2.842350 1.091644 3.462450 4.184171 2.624541 34 H 2.746425 1.088995 2.863246 4.224681 3.072385 35 H 2.167554 4.191486 3.541550 1.090542 2.755605 36 H 2.171108 4.245529 2.704386 1.092563 3.447505 37 H 2.163674 4.706012 4.018086 1.092474 2.726292 38 H 3.224479 2.424258 2.713636 3.780713 3.754864 39 H 3.754672 3.880237 2.130412 3.633832 4.938881 40 H 5.160688 5.067997 3.424297 5.641579 6.474511 41 H 5.625699 5.706020 3.422495 5.392196 7.024267 42 H 4.987968 2.864158 3.752839 6.272101 5.569113 43 H 4.950312 5.421696 7.181555 5.813788 3.495954 44 H 6.467525 4.458265 4.880712 7.254570 7.021157 45 H 6.338560 6.920634 8.607341 6.861680 4.845961 46 H 4.582924 5.062956 6.147813 4.727767 3.726460 47 H 8.289251 8.742286 10.415570 8.629939 6.866060 48 H 7.054455 7.380010 8.513176 7.064665 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630561 6.796710 0.000000 19 C 1.383865 2.783045 7.992304 0.000000 20 C 2.756218 1.390718 8.135574 2.424634 0.000000 21 C 3.512279 4.146599 6.839021 4.231713 4.779695 22 C 6.655559 7.280641 1.367525 8.010981 8.550822 23 C 2.364912 2.384075 8.635279 1.385968 1.384971 24 C 7.900554 7.769787 1.475712 9.254072 9.142629 25 C 4.684430 4.172311 7.311639 5.295887 4.835164 26 C 9.124117 9.134320 2.510018 10.489392 10.501567 27 C 8.073743 7.529224 2.484028 9.380210 8.907349 28 C 10.313407 10.123082 3.780480 11.671374 11.503194 29 C 9.392529 8.694761 3.763652 10.680776 10.061233 30 C 10.434999 9.928201 4.269688 11.759720 11.305436 31 C 11.782733 11.147579 5.704849 13.092436 12.514351 32 H 2.751614 3.851119 4.310074 3.981718 4.821346 33 H 4.138240 4.472323 3.619711 5.461278 5.724289 34 H 2.923690 4.160096 4.698794 4.202651 5.157679 35 H 4.564383 3.834108 4.110071 5.586262 4.990233 36 H 3.375691 3.006495 5.356526 4.162660 3.855292 37 H 4.557309 4.631783 4.321678 5.525768 5.585526 38 H 3.997443 2.872329 4.913104 5.045433 4.186686 39 H 3.350802 1.082976 6.587382 3.865985 2.145374 40 H 2.151581 3.865430 8.647425 1.082440 3.409955 41 H 3.839261 2.163306 8.902041 3.399869 1.083115 42 H 3.413541 4.633258 7.090531 4.060076 5.146748 43 H 7.572845 8.317708 2.212361 8.918005 9.575052 44 H 5.568894 4.711333 8.037563 6.063883 5.265380 45 H 9.262027 9.535391 2.740325 10.627914 10.875483 46 H 7.296802 6.558430 2.673268 8.561104 7.928197 47 H 11.252761 11.158085 4.654792 12.618384 12.535913 48 H 9.717867 8.765484 4.630823 10.952266 10.099642 21 22 23 24 25 21 C 0.000000 22 C 6.887831 0.000000 23 C 4.793455 8.844283 0.000000 24 C 7.842961 2.537890 9.783415 0.000000 25 C 2.091289 7.716065 5.337608 8.015718 0.000000 26 C 8.968625 3.031556 11.090649 1.400534 9.218953 27 C 7.911865 3.763490 9.721619 1.400282 7.722809 28 C 9.999078 4.411649 12.189199 2.421701 10.037956 29 C 9.059645 4.946478 10.951970 2.422021 8.678055 30 C 10.041024 5.207924 12.127715 2.794161 9.793638 31 C 11.273017 6.619128 13.399412 4.229343 10.874217 32 H 4.832732 4.221100 4.846593 5.693981 5.970461 33 H 3.238940 3.841567 6.110547 4.617431 3.884544 34 H 2.644523 4.519244 5.146435 5.957349 4.136240 35 H 6.343456 4.880623 5.735300 4.918604 6.513577 36 H 6.019909 5.791774 4.337529 6.413357 6.495721 37 H 6.910569 4.657019 5.955660 5.393469 7.551920 38 H 3.704674 5.656275 5.087328 5.588757 3.184494 39 H 4.595905 7.261598 3.369154 7.389783 4.182878 40 H 4.722232 8.516198 2.161390 9.973709 6.026466 41 H 5.584116 9.420626 2.144255 9.811979 5.308963 42 H 1.080325 6.935574 4.875594 8.213585 3.150649 43 H 7.626843 1.079885 9.814532 2.942673 8.520648 44 H 3.135549 8.553155 5.900915 8.605786 1.080411 45 H 9.184296 2.744549 11.344302 2.162202 9.659394 46 H 7.222095 4.025524 8.807349 2.146584 6.913881 47 H 10.899210 5.074796 13.184716 3.404353 11.000495 48 H 9.327029 5.884773 11.093227 3.404991 8.707501 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788424 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399908 1.399342 0.000000 31 C 3.719984 3.720269 2.453950 2.454140 1.435183 32 H 6.803834 6.149354 8.073746 7.527823 8.391053 33 H 5.757547 4.828348 6.832193 6.066941 6.965529 34 H 7.023499 6.362625 8.230770 7.672712 8.517436 35 H 6.212415 4.762324 7.163788 5.942896 7.048852 36 H 7.669838 6.423090 8.738912 7.661776 8.736565 37 H 6.492522 5.654692 7.606975 6.901325 7.786437 38 H 6.948235 5.177901 7.789915 6.254251 7.489518 39 H 8.782821 6.971206 9.663831 8.044079 9.336604 40 H 11.151014 10.207415 12.381728 11.535239 12.558770 41 H 11.193723 9.449262 12.122591 10.524525 11.819426 42 H 9.270912 8.448501 10.383551 9.653892 10.558195 43 H 2.929449 4.299337 4.257877 5.300034 5.282872 44 H 9.812778 8.162337 10.524502 8.998481 10.153312 45 H 1.084259 3.402124 2.131746 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393304 47 H 2.146743 3.872369 1.083962 3.408224 2.157638 48 H 3.872874 2.147715 3.408197 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279914 3.311373 0.000000 34 H 9.881740 2.593479 1.778240 0.000000 35 H 8.298200 3.058454 4.283863 4.731153 0.000000 36 H 10.024269 2.492574 4.743941 4.530558 1.775879 37 H 9.105336 2.474343 4.898129 4.856634 1.774419 38 H 8.656531 4.034874 2.572735 3.479129 3.481586 39 H 10.487012 4.307054 4.508519 4.617245 3.520227 40 H 13.918200 4.511751 6.141408 4.678057 6.461763 41 H 12.964783 5.797353 6.571429 6.157485 5.546202 42 H 11.838427 4.756465 3.632019 2.540588 6.742354 43 H 6.622783 5.156424 4.671918 5.293484 5.938726 44 H 11.138721 6.907497 4.774818 5.187906 7.120433 45 H 4.583626 6.828199 6.012174 7.076361 6.644675 46 H 4.597344 5.589871 4.283385 5.827677 3.960770 47 H 2.675813 8.947578 7.746738 9.088771 8.163859 48 H 2.675813 8.060000 6.517717 8.175785 6.188211 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980095 4.815737 0.000000 39 H 3.152651 4.691553 2.393508 0.000000 40 H 4.970451 6.179310 6.022912 4.948348 0.000000 41 H 4.520294 6.286920 4.733622 2.493932 4.298067 42 H 6.245984 7.042944 4.522055 5.254045 4.318970 43 H 6.830351 5.623629 6.644761 8.319425 9.355947 44 H 7.183439 8.308055 3.708333 4.557454 6.825386 45 H 7.949732 6.655176 7.500158 9.294533 11.201769 46 H 5.631630 5.100274 4.219353 5.944357 9.440616 47 H 9.706831 8.492924 8.836171 10.724665 13.291478 48 H 7.932206 7.349047 6.309665 8.009347 11.864012 41 42 43 44 45 41 H 0.000000 42 H 6.041892 0.000000 43 H 10.463828 7.606618 0.000000 44 H 5.539530 4.166573 9.360724 0.000000 45 H 11.637233 9.364682 2.295244 10.334948 0.000000 46 H 8.426138 7.827987 4.765983 7.323326 4.294927 47 H 13.175607 11.237078 4.714640 11.497299 2.454826 48 H 10.460096 10.014849 6.315966 8.904717 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478157 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627176 0.0596611 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9250612829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8829445721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000002 0.000004 0.000004 Rot= 1.000000 -0.000003 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3177. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3479 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000003416 -0.000002477 2 9 0.000000355 -0.000002314 -0.000000257 3 9 -0.000000872 0.000002004 0.000000257 4 8 -0.000000408 0.000001886 0.000000349 5 7 -0.000000759 -0.000000733 0.000003729 6 7 -0.000000462 -0.000000558 -0.000001180 7 7 0.000000082 0.000000757 0.000004037 8 7 0.000000772 -0.000001050 0.000005458 9 7 -0.000000794 0.000001735 -0.000000394 10 6 -0.000000136 0.000000101 0.000000687 11 6 0.000000216 -0.000000425 -0.000001824 12 6 0.000000534 -0.000001522 0.000001011 13 6 -0.000000258 0.000000555 0.000000507 14 6 -0.000000388 0.000001218 -0.000002988 15 6 0.000000487 -0.000000905 -0.000002047 16 6 0.000001052 -0.000000310 -0.000000175 17 6 -0.000000645 0.000002564 0.000000243 18 6 0.000000570 -0.000001253 -0.000001563 19 6 -0.000001099 -0.000000192 -0.000000804 20 6 -0.000000307 0.000002858 0.000000592 21 6 0.000000701 -0.000002099 0.000004331 22 6 0.000000569 -0.000003367 -0.000002181 23 6 0.000000575 0.000001433 0.000001329 24 6 0.000000136 -0.000000997 -0.000001688 25 6 0.000000054 0.000000746 0.000005312 26 6 0.000000211 -0.000001496 -0.000002306 27 6 -0.000000230 0.000000802 -0.000000634 28 6 -0.000000203 -0.000001037 -0.000002200 29 6 0.000000024 0.000001516 -0.000000221 30 6 -0.000000167 0.000000533 -0.000000930 31 6 0.000000331 0.000001629 -0.000001050 32 1 0.000000181 -0.000001591 -0.000001981 33 1 0.000000375 -0.000001405 0.000001611 34 1 0.000000324 -0.000002518 0.000001053 35 1 -0.000000491 0.000002159 -0.000002657 36 1 -0.000000447 0.000001689 -0.000003128 37 1 -0.000000161 0.000000644 -0.000004524 38 1 -0.000000042 0.000001887 0.000001949 39 1 -0.000000546 0.000003407 0.000000906 40 1 0.000000403 -0.000001169 -0.000000073 41 1 -0.000000725 0.000004224 0.000001020 42 1 0.000000356 -0.000002813 0.000003769 43 1 0.000000787 -0.000004419 -0.000002371 44 1 -0.000000243 0.000001694 0.000006570 45 1 0.000000485 -0.000003198 -0.000002457 46 1 -0.000000365 0.000001677 -0.000000497 47 1 0.000000300 -0.000001863 -0.000002124 48 1 -0.000000506 0.000002934 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000667 RMS 0.000000172 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= 3.05D-11 DEPred=-7.04D-11 R=-4.33D-01 Trust test=-4.33D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00176 0.00320 0.00360 0.00526 0.00562 Eigenvalues --- 0.00779 0.00922 0.01166 0.01410 0.01485 Eigenvalues --- 0.01672 0.01841 0.01934 0.02092 0.02101 Eigenvalues --- 0.02151 0.02158 0.02177 0.02191 0.02199 Eigenvalues --- 0.02210 0.02215 0.02218 0.02224 0.02250 Eigenvalues --- 0.02260 0.02276 0.02287 0.02304 0.02464 Eigenvalues --- 0.02508 0.02595 0.02707 0.03142 0.03879 Eigenvalues --- 0.04924 0.05059 0.05334 0.05549 0.05611 Eigenvalues --- 0.05693 0.05943 0.06461 0.06553 0.06958 Eigenvalues --- 0.07586 0.08351 0.08362 0.09315 0.12566 Eigenvalues --- 0.14618 0.15217 0.15562 0.15929 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16020 Eigenvalues --- 0.16031 0.16069 0.16205 0.16313 0.17209 Eigenvalues --- 0.17627 0.19257 0.19768 0.21919 0.22248 Eigenvalues --- 0.22673 0.22954 0.23306 0.23851 0.24014 Eigenvalues --- 0.24232 0.24684 0.24712 0.24993 0.25050 Eigenvalues --- 0.25178 0.25473 0.25863 0.26640 0.27340 Eigenvalues --- 0.27983 0.29009 0.29385 0.30493 0.31861 Eigenvalues --- 0.32342 0.32764 0.33585 0.34509 0.34522 Eigenvalues --- 0.34538 0.34599 0.34695 0.34861 0.35037 Eigenvalues --- 0.35413 0.35489 0.35508 0.35566 0.35644 Eigenvalues --- 0.35726 0.35759 0.36008 0.36092 0.36210 Eigenvalues --- 0.36400 0.40372 0.41354 0.41976 0.42693 Eigenvalues --- 0.43092 0.43518 0.44232 0.45538 0.46318 Eigenvalues --- 0.46485 0.46821 0.47481 0.47620 0.47776 Eigenvalues --- 0.47949 0.48786 0.49435 0.49979 0.51943 Eigenvalues --- 0.52774 0.53650 0.54692 0.56406 0.61197 Eigenvalues --- 0.64960 0.65714 1.28876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.10154781D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64162 0.35838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64663 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91845 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 -0.00001 -0.00000 -0.00001 3.13894 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 0.00000 0.00000 3.12249 D5 -2.84321 -0.00000 0.00001 0.00001 0.00002 -2.84319 D6 -0.75746 0.00000 0.00001 0.00001 0.00002 -0.75744 D7 1.35573 0.00000 0.00001 0.00001 0.00002 1.35575 D8 3.03744 0.00000 -0.00000 0.00001 0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 0.00000 -0.00000 0.00983 D10 -1.02792 -0.00000 -0.00001 -0.00001 -0.00001 -1.02794 D11 1.05843 -0.00000 -0.00001 -0.00000 -0.00001 1.05842 D12 3.12155 0.00000 -0.00001 -0.00000 -0.00001 3.12154 D13 1.97340 -0.00000 -0.00001 0.00000 -0.00001 1.97339 D14 -2.22343 -0.00000 -0.00001 0.00000 -0.00001 -2.22344 D15 -0.16031 0.00000 -0.00001 0.00000 -0.00001 -0.16032 D16 -0.01599 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00001 -0.00000 -3.02903 D19 0.11910 -0.00000 0.00000 -0.00001 -0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13799 0.00000 0.00001 0.00000 0.00001 -3.13798 D22 0.00217 -0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12640 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92117 -0.00000 -0.00000 -0.00000 -0.00001 -0.92118 D31 1.25052 -0.00000 -0.00001 -0.00000 -0.00001 1.25051 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00001 -2.98702 D33 -2.99198 -0.00000 -0.00001 -0.00000 -0.00001 -2.99199 D34 -0.82029 -0.00000 -0.00001 -0.00000 -0.00001 -0.82030 D35 1.22536 -0.00000 -0.00001 -0.00000 -0.00001 1.22535 D36 1.17485 -0.00000 -0.00000 -0.00000 -0.00001 1.17485 D37 -2.93664 -0.00000 -0.00000 -0.00000 -0.00001 -2.93665 D38 -0.89099 0.00000 -0.00000 -0.00000 -0.00001 -0.89100 D39 1.23016 -0.00000 -0.00000 -0.00000 -0.00001 1.23015 D40 -0.85399 -0.00000 -0.00000 -0.00000 -0.00001 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00001 -0.00001 -2.96120 D42 -2.99823 0.00000 -0.00000 -0.00000 -0.00001 -2.99824 D43 1.20081 0.00000 -0.00000 -0.00000 -0.00001 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00001 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00001 -0.88803 D46 -2.97217 0.00000 -0.00000 -0.00000 -0.00001 -2.97218 D47 1.20382 -0.00000 -0.00000 -0.00000 -0.00001 1.20381 D48 -3.07154 0.00000 -0.00001 -0.00000 -0.00001 -3.07155 D49 0.06361 0.00000 -0.00001 -0.00001 -0.00002 0.06359 D50 1.14878 0.00000 -0.00001 -0.00000 -0.00001 1.14877 D51 -1.99926 0.00000 -0.00001 -0.00001 -0.00002 -1.99928 D52 -0.96992 -0.00000 -0.00001 -0.00000 -0.00001 -0.96993 D53 2.16523 -0.00000 -0.00001 -0.00001 -0.00002 2.16521 D54 1.11857 0.00000 -0.00000 -0.00000 -0.00001 1.11856 D55 -0.98381 0.00000 -0.00000 -0.00000 -0.00001 -0.98382 D56 -3.07149 0.00000 -0.00000 -0.00000 -0.00001 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00001 -1.07253 D58 3.10828 -0.00000 -0.00000 -0.00000 -0.00001 3.10827 D59 1.02060 -0.00000 -0.00000 -0.00000 -0.00001 1.02059 D60 -3.12414 0.00000 -0.00000 -0.00000 -0.00001 -3.12414 D61 1.05667 0.00000 -0.00000 -0.00000 -0.00001 1.05666 D62 -1.03101 -0.00000 -0.00000 -0.00000 -0.00001 -1.03102 D63 1.92999 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22226 0.00000 -0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17096 0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00001 0.95997 D67 -0.10475 0.00000 0.00000 0.00000 0.00000 -0.10475 D68 3.02618 -0.00000 -0.00000 -0.00000 -0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13139 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92633 0.00000 0.00002 -0.00001 0.00002 -2.92631 D90 0.21689 0.00000 0.00002 -0.00001 0.00002 0.21691 D91 0.22994 0.00000 0.00002 -0.00001 0.00001 0.22995 D92 -2.91003 -0.00000 0.00002 -0.00001 0.00001 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 -0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13381 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.270330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763210 -1.701279 2.596192 2 9 0 -3.549681 -0.999943 1.766495 3 9 0 -6.991859 -0.956884 -1.399006 4 8 0 -0.814834 0.236514 -1.265621 5 7 0 -2.119232 2.019134 0.700685 6 7 0 1.555785 -1.052674 0.249851 7 7 0 -1.848965 2.725763 -0.421589 8 7 0 -3.658797 3.572163 0.623489 9 7 0 8.633197 0.990260 -1.670485 10 6 0 -1.514160 -0.222358 -0.134567 11 6 0 -0.878711 -1.580835 0.288841 12 6 0 -1.367228 0.817525 1.004050 13 6 0 -2.998766 -0.433028 -0.467694 14 6 0 -0.818964 -2.561857 -0.886523 15 6 0 0.489513 -1.408372 0.897821 16 6 0 -3.943042 -0.806156 0.487322 17 6 0 -3.470920 -0.247441 -1.767013 18 6 0 2.659043 -0.984257 1.074818 19 6 0 -5.286134 -0.988477 0.208134 20 6 0 -4.810076 -0.419749 -2.100278 21 6 0 -3.203825 2.529773 1.300520 22 6 0 2.417611 -1.300357 2.383219 23 6 0 -5.695393 -0.787364 -1.100669 24 6 0 3.954097 -0.573984 0.498417 25 6 0 -2.799295 3.644592 -0.421987 26 6 0 5.152281 -0.726585 1.207334 27 6 0 3.990543 -0.017021 -0.785815 28 6 0 6.357718 -0.323901 0.655577 29 6 0 5.190581 0.387164 -1.349145 30 6 0 6.379787 0.236094 -0.627255 31 6 0 7.625990 0.652895 -1.204322 32 1 0 -1.530188 -1.997616 1.061709 33 1 0 -0.313083 1.081622 1.107583 34 1 0 -1.735274 0.429385 1.952627 35 1 0 -0.160357 -2.178889 -1.666814 36 1 0 -1.815126 -2.714659 -1.308433 37 1 0 -0.436401 -3.527066 -0.546645 38 1 0 -1.012759 1.183310 -1.366087 39 1 0 -2.758125 0.033426 -2.532438 40 1 0 -5.983031 -1.274987 0.985259 41 1 0 -5.163979 -0.273247 -3.113406 42 1 0 -3.613176 2.120668 2.212751 43 1 0 3.102527 -1.307183 3.218081 44 1 0 -2.866914 4.390554 -1.200612 45 1 0 5.152786 -1.174205 2.194884 46 1 0 3.064266 0.097138 -1.336145 47 1 0 7.280717 -0.446846 1.210493 48 1 0 5.210245 0.820061 -2.342832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755388 4.676627 0.000000 4 O 4.599876 4.266373 6.292665 0.000000 5 N 5.073745 3.506702 6.083410 2.957287 0.000000 6 N 2.560113 5.326234 8.705753 3.094914 4.810925 7 N 5.960634 4.643385 6.400515 2.824567 1.353465 8 N 7.159252 4.714077 5.975957 4.773198 2.188177 9 N 9.348027 12.813908 15.748252 9.486692 11.058741 10 C 3.851060 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107246 6.372498 2.392318 3.829919 12 C 3.663067 2.940683 6.368648 2.407097 1.449622 13 C 5.014810 2.369915 4.133590 2.419614 2.855133 14 C 3.920864 4.115203 6.398689 2.823936 5.019502 15 C 1.745041 4.151686 7.839017 3.014540 4.311869 16 C 5.234251 1.352246 3.588348 3.734388 3.369579 17 C 6.251324 3.613604 3.610506 2.745979 3.613025 18 C 2.534341 6.247153 9.962955 4.362998 5.656169 19 C 6.542589 2.333214 2.343800 4.864677 4.395179 20 C 7.400045 4.108181 2.353821 4.133920 4.586304 21 C 5.942889 3.577100 5.813211 4.189438 1.340483 22 C 1.715558 6.006594 10.146986 5.111233 5.867954 23 C 7.497705 3.587464 1.341106 4.989529 4.889809 24 C 3.981610 7.622083 11.115790 5.148926 6.606852 25 C 7.097829 5.188857 6.301249 4.032964 2.089257 26 C 4.705625 8.724192 12.422809 6.530660 7.789131 27 C 4.968942 8.020935 11.039588 4.835922 6.609460 28 C 6.079611 9.992383 13.521582 7.446513 8.794915 29 C 6.287201 9.382082 12.256460 6.007885 7.765211 30 C 6.759435 10.288448 13.446923 7.222886 8.784986 31 C 8.190470 11.681321 14.707509 8.451310 10.023224 32 H 2.775270 2.360175 6.080139 3.304471 4.075732 33 H 3.334502 3.904183 7.419201 2.568669 2.075251 34 H 3.346091 2.317261 6.386460 3.352839 2.059632 35 H 4.387973 4.966391 6.945102 2.534456 5.202465 36 H 4.787572 3.924807 5.467774 3.116382 5.151488 37 H 3.827530 4.629198 7.092699 3.850282 5.928582 38 H 5.212924 4.584282 6.350682 0.972467 2.488861 39 H 6.458471 4.491685 4.493316 2.328616 3.847636 40 H 6.948999 2.570441 2.608380 5.836211 5.085386 41 H 8.352865 5.191096 2.597629 4.752813 5.391918 42 H 5.822976 3.152997 5.825085 4.845598 2.128032 43 H 2.452441 6.815672 11.105712 6.150797 6.683445 44 H 8.043876 6.190909 6.756451 4.633714 3.130110 45 H 4.439283 8.714747 12.667110 7.041143 8.081602 46 H 4.898208 7.387439 10.111408 3.882243 5.891638 47 H 6.780241 10.858756 14.518128 8.493295 9.731393 48 H 7.108251 9.845572 12.366879 6.148372 8.026332 6 7 8 9 10 6 N 0.000000 7 N 5.130276 0.000000 8 N 6.980013 2.254789 0.000000 9 N 7.612557 10.698010 12.767993 0.000000 10 C 3.203398 2.980921 4.424083 10.334328 0.000000 11 C 2.491434 4.471340 5.864661 10.046187 1.558374 12 C 3.551122 2.430203 3.603352 10.353331 1.548998 13 C 4.652179 3.361864 4.203318 11.780281 1.536037 14 C 3.034536 5.407031 6.926109 10.127955 2.553819 15 C 1.297429 4.929543 6.487639 8.869567 2.546990 16 C 5.509470 4.205440 4.389648 12.885845 2.574302 17 C 5.475756 3.644289 4.509897 12.167615 2.548415 18 C 1.379286 6.027073 7.802548 6.864831 4.411204 19 C 6.842347 5.099633 4.860060 14.184230 3.864217 20 C 6.815269 4.634698 4.967868 13.523847 3.842662 21 C 6.049108 2.199935 1.323611 12.300896 3.533931 22 C 2.314163 6.502327 7.985038 7.766142 4.791675 23 C 7.380642 5.253401 5.111352 14.449676 4.328429 24 C 2.458217 6.738714 8.669621 5.389338 5.515990 25 C 6.440683 1.321883 1.355364 11.802800 4.085032 26 C 3.736026 7.974304 9.821161 4.831787 6.818825 27 C 2.841343 6.461840 8.566258 4.832338 5.546895 28 C 4.873836 8.821019 10.747600 3.509329 7.912085 29 C 4.223940 7.475601 9.609735 3.509784 6.841072 30 C 5.069638 8.599599 10.652084 2.595178 7.922583 31 C 6.470779 9.730582 11.798705 1.159995 9.244067 32 H 3.327951 4.961058 5.978750 10.940140 2.140765 33 H 2.963713 2.720385 4.198921 9.368134 2.164691 34 H 3.990867 3.305023 3.917091 10.997577 2.197736 35 H 2.808400 5.334566 7.110498 9.347198 2.829943 36 H 4.068597 5.512334 6.830489 11.091661 2.771300 37 H 3.275031 6.411618 7.883660 10.194452 3.500352 38 H 3.769390 1.992605 4.082468 9.652688 1.934928 39 H 5.246958 3.539906 4.826359 11.463888 2.713422 40 H 7.577862 5.922476 5.387746 15.027256 4.725764 41 H 7.554749 5.218166 5.569303 13.929843 4.711396 42 H 6.375047 3.227743 2.152829 12.896937 3.924989 43 H 3.356721 7.350451 8.732436 7.730758 5.807831 44 H 7.161902 2.101101 2.150392 12.001472 4.923957 45 H 4.091006 8.430906 10.131203 5.633759 7.126045 46 H 2.472442 5.646761 7.817643 5.649995 4.744244 47 H 5.836498 9.802052 11.669189 3.492064 8.899968 48 H 4.856358 7.560113 9.748489 3.492509 7.154068 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900584 3.870919 2.495299 0.000000 16 C 3.166961 3.088391 1.393893 3.837942 4.492072 17 C 3.567074 3.638469 1.394848 3.628313 4.912649 18 C 3.672788 4.411608 5.890161 4.293275 2.217671 19 C 4.447783 4.387818 2.448943 4.861009 5.831816 20 C 4.744644 4.798010 2.438514 4.689436 6.168599 21 C 4.829776 2.528394 3.456417 6.032861 5.414046 22 C 3.915460 4.551103 6.181998 4.770536 2.436316 23 C 5.075506 5.073315 2.792492 5.193674 6.529370 24 C 4.941022 5.523447 7.021078 5.352738 3.585955 25 C 5.612397 3.475155 4.082752 6.531272 6.171758 26 C 6.160051 6.702954 8.326551 6.588492 4.722503 27 C 5.225900 5.710148 7.008902 5.442214 4.126464 28 C 7.353929 7.816590 9.424300 7.674065 5.972486 29 C 6.587285 6.980516 8.277384 6.710095 5.511157 30 C 7.538319 7.938228 9.403746 7.727727 6.302813 31 C 8.919026 9.261856 10.705479 9.041730 7.719918 32 H 1.093368 2.820443 2.635096 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184175 2.624545 34 H 2.746429 1.088995 2.863237 4.224681 3.072401 35 H 2.167554 4.191486 3.541537 1.090542 2.755609 36 H 2.171109 4.245528 2.704383 1.092563 3.447506 37 H 2.163675 4.706013 4.018086 1.092474 2.726291 38 H 3.224477 2.424251 2.713648 3.780717 3.754853 39 H 3.754684 3.880225 2.130412 3.633852 4.938887 40 H 5.160680 5.067997 3.424296 5.641559 6.474508 41 H 5.625708 5.706009 3.422495 5.392208 7.024274 42 H 4.987970 2.864161 3.752819 6.272093 5.569131 43 H 4.950313 5.421719 7.181564 5.813783 3.495954 44 H 6.467527 4.458265 4.880727 7.254569 7.021151 45 H 6.338556 6.920668 8.607349 6.861664 4.845959 46 H 4.582929 5.062964 6.147816 4.727778 3.726462 47 H 8.289248 8.742323 10.415578 8.629923 6.866058 48 H 7.054458 7.380025 8.513180 7.064670 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630565 6.796716 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512286 4.146566 6.839047 4.231714 4.779660 22 C 6.655566 7.280649 1.367525 8.010989 8.550829 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900558 7.769793 1.475712 9.254077 9.142633 25 C 4.684459 4.172301 7.311643 5.295918 4.835159 26 C 9.124124 9.134326 2.510018 10.489399 10.501572 27 C 8.073746 7.529228 2.484027 9.380213 8.907351 28 C 10.313415 10.123088 3.780479 11.671382 11.503197 29 C 9.392534 8.694765 3.763652 10.680780 10.061236 30 C 10.435006 9.928206 4.269689 11.759726 11.305440 31 C 11.782741 11.147584 5.704849 13.092444 12.514354 32 H 2.751611 3.851132 4.310073 3.981718 4.821358 33 H 4.138240 4.472319 3.619733 5.461278 5.724285 34 H 2.923682 4.160082 4.698825 4.202642 5.157662 35 H 4.564362 3.834105 4.110075 5.586242 4.990226 36 H 3.375670 3.006512 5.356525 4.162641 3.855303 37 H 4.557298 4.631797 4.321666 5.525761 5.585537 38 H 3.997456 2.872342 4.913094 5.045450 4.186700 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839261 2.163305 8.902046 3.399868 1.083115 42 H 3.413534 4.633216 7.090570 4.060057 5.146699 43 H 7.572854 8.317717 2.212360 8.918015 9.575061 44 H 5.568928 4.711330 8.037560 6.063923 5.265386 45 H 9.262035 9.535398 2.740324 10.627921 10.875488 46 H 7.296803 6.558432 2.673269 8.561106 7.928199 47 H 11.252770 11.158091 4.654791 12.618392 12.535917 48 H 9.717870 8.765486 4.630823 10.952269 10.099643 21 22 23 24 25 21 C 0.000000 22 C 6.887864 0.000000 23 C 4.793434 8.844290 0.000000 24 C 7.842992 2.537890 9.783418 0.000000 25 C 2.091290 7.716075 5.337623 8.015724 0.000000 26 C 8.968670 3.031558 11.090654 1.400533 9.218971 27 C 7.911882 3.763489 9.721622 1.400282 7.722803 28 C 9.999125 4.411650 12.189204 2.421700 10.037976 29 C 9.059666 4.946478 10.951973 2.422021 8.678052 30 C 10.041060 5.207925 12.127719 2.794161 9.793648 31 C 11.273056 6.619129 13.399416 4.229344 10.874230 32 H 4.832736 4.221098 4.846599 5.693980 5.970469 33 H 3.238943 3.841584 6.110544 4.617461 3.884539 34 H 2.644525 4.519278 5.146420 5.957384 4.136241 35 H 6.343443 4.880626 5.735285 4.918605 6.513564 36 H 6.019899 5.791770 4.337524 6.413355 6.495725 37 H 6.910568 4.657008 5.955662 5.393452 7.551919 38 H 3.704662 5.656265 5.087344 5.588749 3.184484 39 H 4.595863 7.261605 3.369155 7.389787 4.182847 40 H 4.722243 8.516203 2.161390 9.973712 6.026506 41 H 5.584072 9.420634 2.144255 9.811983 5.308947 42 H 1.080325 6.935622 4.875554 8.213629 3.150650 43 H 7.626883 1.079885 9.814541 2.942673 8.520662 44 H 3.135550 8.553158 5.900942 8.605785 1.080411 45 H 9.184349 2.744552 11.344307 2.162202 9.659421 46 H 7.222096 4.025523 8.807350 2.146585 6.913860 47 H 10.899265 5.074798 13.184721 3.404352 11.000523 48 H 9.327041 5.884772 11.093229 3.404991 8.707488 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803831 6.149356 8.073742 7.527824 8.391052 33 H 5.757584 4.828372 6.832232 6.066969 6.965565 34 H 7.023542 6.362651 8.230814 7.672741 8.517475 35 H 6.212410 4.762332 7.163782 5.942902 7.048852 36 H 7.669829 6.423097 8.738903 7.661781 8.736563 37 H 6.492496 5.654684 7.606948 6.901314 7.786417 38 H 6.948231 5.177890 7.789913 6.254244 7.489515 39 H 8.782826 6.971210 9.663836 8.044082 9.336607 40 H 11.151019 10.207417 12.381734 11.535242 12.558775 41 H 11.193727 9.449265 12.122594 10.524527 11.819429 42 H 9.270973 8.448530 10.383613 9.653926 10.558246 43 H 2.929452 4.299335 4.257879 5.300032 5.282873 44 H 9.812787 8.162321 10.524512 8.998468 10.153313 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279952 3.311368 0.000000 34 H 9.881779 2.593478 1.778241 0.000000 35 H 8.298199 3.058453 4.283870 4.731154 0.000000 36 H 10.024267 2.492572 4.743945 4.530552 1.775879 37 H 9.105315 2.474346 4.898131 4.856639 1.774418 38 H 8.656529 4.034875 2.572728 3.479123 3.481582 39 H 10.487015 4.307070 4.508514 4.617230 3.520234 40 H 13.918206 4.511745 6.141407 4.678047 6.461739 41 H 12.964785 5.797368 6.571423 6.157467 5.546200 42 H 11.838479 4.756469 3.632027 2.540593 6.742342 43 H 6.622785 5.156422 4.671937 5.293521 5.938728 44 H 11.138723 6.907506 4.774813 5.187907 7.120420 45 H 4.583627 6.828193 6.012213 7.076408 6.644666 46 H 4.597344 5.589875 4.283399 5.827692 3.960787 47 H 2.675814 8.947573 7.746780 9.088819 8.163850 48 H 2.675812 8.060002 6.517740 8.175808 6.188220 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980111 4.815737 0.000000 39 H 3.152683 4.691575 2.393515 0.000000 40 H 4.970424 6.179295 6.022928 4.948349 0.000000 41 H 4.520314 6.286938 4.733636 2.493933 4.298068 42 H 6.245967 7.042944 4.522045 5.253999 4.318961 43 H 6.830346 5.623616 6.644753 8.319432 9.355955 44 H 7.183449 8.308054 3.708326 4.557429 6.825436 45 H 7.949718 6.655144 7.500155 9.294539 11.201775 46 H 5.631646 5.100278 4.219336 5.944360 9.440616 47 H 9.706818 8.492891 8.836171 10.724670 13.291484 48 H 7.932216 7.349041 6.309656 8.009349 11.864014 41 42 43 44 45 41 H 0.000000 42 H 6.041834 0.000000 43 H 10.463837 7.606676 0.000000 44 H 5.539524 4.166574 9.360731 0.000000 45 H 11.637237 9.364752 2.295251 10.334966 0.000000 46 H 8.426141 7.827999 4.765980 7.323297 4.294927 47 H 13.175610 11.237150 4.714643 11.497316 2.454825 48 H 10.460097 10.014872 6.315963 8.904694 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241328305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820161426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3350 2936. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000573 -0.000003498 -0.000002334 2 9 0.000000373 -0.000002257 -0.000000406 3 9 -0.000000349 0.000002005 0.000000461 4 8 -0.000000222 0.000001693 0.000000607 5 7 0.000000151 -0.000000907 0.000003404 6 7 0.000000112 -0.000000375 -0.000001643 7 7 0.000000111 0.000000640 0.000003956 8 7 0.000000345 -0.000000866 0.000005752 9 7 -0.000000358 0.000001925 -0.000000556 10 6 -0.000000053 0.000000178 0.000000126 11 6 0.000000005 -0.000000389 -0.000001777 12 6 0.000000336 -0.000001413 0.000001498 13 6 -0.000000131 0.000000691 0.000000222 14 6 -0.000000270 0.000001141 -0.000003062 15 6 0.000000132 -0.000001275 -0.000001789 16 6 0.000000089 -0.000000580 0.000000012 17 6 -0.000000408 0.000002402 0.000000576 18 6 0.000000248 -0.000001539 -0.000001774 19 6 0.000000050 -0.000000159 0.000000079 20 6 -0.000000473 0.000002878 0.000000670 21 6 0.000000228 -0.000001512 0.000004155 22 6 0.000000499 -0.000003212 -0.000002162 23 6 -0.000000287 0.000001586 0.000000343 24 6 0.000000093 -0.000000799 -0.000001553 25 6 -0.000000074 0.000000578 0.000005617 26 6 0.000000236 -0.000001761 -0.000002019 27 6 -0.000000180 0.000000881 -0.000000814 28 6 0.000000143 -0.000001097 -0.000001693 29 6 -0.000000355 0.000001596 -0.000000596 30 6 -0.000000164 0.000000608 -0.000001056 31 6 -0.000000153 0.000001377 -0.000000823 32 1 0.000000203 -0.000001370 -0.000002160 33 1 0.000000306 -0.000001481 0.000001608 34 1 0.000000454 -0.000002563 0.000001105 35 1 -0.000000435 0.000002175 -0.000002721 36 1 -0.000000358 0.000001745 -0.000003039 37 1 -0.000000215 0.000000695 -0.000004433 38 1 -0.000000289 0.000001792 0.000001916 39 1 -0.000000569 0.000003368 0.000000814 40 1 0.000000198 -0.000001155 -0.000000177 41 1 -0.000000722 0.000004203 0.000000950 42 1 0.000000609 -0.000002834 0.000003727 43 1 0.000000709 -0.000004365 -0.000002334 44 1 -0.000000138 0.000001607 0.000006568 45 1 0.000000486 -0.000003058 -0.000002624 46 1 -0.000000282 0.000001623 -0.000000465 47 1 0.000000290 -0.000001816 -0.000002141 48 1 -0.000000496 0.000002891 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006568 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000032 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= -4.82D-11 DEPred=-4.27D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00312 0.00355 0.00505 0.00580 Eigenvalues --- 0.00786 0.00923 0.01189 0.01389 0.01488 Eigenvalues --- 0.01699 0.01844 0.01920 0.02091 0.02101 Eigenvalues --- 0.02151 0.02158 0.02177 0.02191 0.02198 Eigenvalues --- 0.02212 0.02215 0.02218 0.02225 0.02249 Eigenvalues --- 0.02259 0.02276 0.02287 0.02305 0.02465 Eigenvalues --- 0.02507 0.02531 0.02706 0.03136 0.03889 Eigenvalues --- 0.04927 0.05090 0.05324 0.05550 0.05612 Eigenvalues --- 0.05694 0.05949 0.06448 0.06536 0.06920 Eigenvalues --- 0.07616 0.08356 0.08436 0.09323 0.12539 Eigenvalues --- 0.14736 0.15330 0.15725 0.15930 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16024 Eigenvalues --- 0.16032 0.16076 0.16218 0.16351 0.17197 Eigenvalues --- 0.17648 0.19200 0.19746 0.21957 0.22270 Eigenvalues --- 0.22758 0.22963 0.23376 0.23920 0.24070 Eigenvalues --- 0.24270 0.24710 0.24788 0.25001 0.25064 Eigenvalues --- 0.25198 0.25496 0.25855 0.26652 0.27308 Eigenvalues --- 0.28023 0.28929 0.29390 0.30746 0.31876 Eigenvalues --- 0.32437 0.32811 0.33568 0.34513 0.34534 Eigenvalues --- 0.34571 0.34598 0.34720 0.34870 0.35059 Eigenvalues --- 0.35444 0.35489 0.35515 0.35566 0.35644 Eigenvalues --- 0.35730 0.35781 0.36015 0.36097 0.36247 Eigenvalues --- 0.36415 0.40467 0.41390 0.41984 0.42710 Eigenvalues --- 0.43136 0.43523 0.44382 0.45639 0.46335 Eigenvalues --- 0.46559 0.46839 0.47538 0.47628 0.47780 Eigenvalues --- 0.48010 0.48845 0.49442 0.50013 0.52221 Eigenvalues --- 0.52769 0.53679 0.54702 0.56449 0.61183 Eigenvalues --- 0.64973 0.65812 1.29119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.93937234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72849173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64663 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13894 0.00000 0.00000 0.00001 0.00001 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84319 0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75744 -0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35575 -0.00000 0.00000 -0.00001 -0.00001 1.35574 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 0.00000 0.00000 0.00000 0.00000 -1.02793 D11 1.05842 0.00000 0.00000 0.00000 0.00000 1.05842 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12155 D13 1.97339 0.00000 0.00000 0.00000 0.00000 1.97339 D14 -2.22344 0.00000 0.00000 0.00000 0.00000 -2.22344 D15 -0.16032 0.00000 0.00000 0.00000 0.00000 -0.16031 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11910 0.00000 0.00000 0.00000 0.00000 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 0.00000 -0.00000 -0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17485 0.00000 0.00000 -0.00000 -0.00000 1.17485 D37 -2.93665 0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23016 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99823 D43 1.20080 -0.00000 0.00000 0.00001 0.00001 1.20080 D44 -0.90640 0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88803 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97218 0.00000 0.00000 0.00001 0.00001 -2.97218 D47 1.20381 0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07155 0.00000 0.00000 0.00001 0.00001 -3.07154 D49 0.06359 0.00000 0.00000 0.00001 0.00001 0.06360 D50 1.14877 -0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99928 -0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96993 0.00000 0.00000 0.00001 0.00001 -0.96992 D53 2.16521 0.00000 0.00000 0.00001 0.00001 2.16522 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12414 -0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.92999 D64 -1.22227 -0.00000 0.00000 -0.00001 -0.00001 -1.22227 D65 -2.17095 -0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95997 0.00000 0.00000 -0.00001 -0.00001 0.95996 D67 -0.10475 -0.00000 0.00000 -0.00001 -0.00001 -0.10476 D68 3.02617 0.00000 0.00000 -0.00001 -0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92631 -0.00000 0.00000 -0.00005 -0.00005 -2.92637 D90 0.21691 -0.00000 0.00000 -0.00005 -0.00005 0.21686 D91 0.22995 -0.00000 0.00000 -0.00005 -0.00005 0.22990 D92 -2.91002 -0.00000 0.00000 -0.00005 -0.00005 -2.91007 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.213507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763207 -1.701276 2.596187 2 9 0 -3.549685 -0.999942 1.766488 3 9 0 -6.991856 -0.956875 -1.399020 4 8 0 -0.814831 0.236528 -1.265616 5 7 0 -2.119237 2.019129 0.700706 6 7 0 1.555787 -1.052677 0.249846 7 7 0 -1.848980 2.725766 -0.421566 8 7 0 -3.658811 3.572151 0.623528 9 7 0 8.633203 0.990239 -1.670493 10 6 0 -1.514159 -0.222354 -0.134567 11 6 0 -0.878709 -1.580833 0.288832 12 6 0 -1.367228 0.817521 1.004058 13 6 0 -2.998764 -0.433022 -0.467698 14 6 0 -0.818960 -2.561848 -0.886538 15 6 0 0.489514 -1.408373 0.897814 16 6 0 -3.943043 -0.806151 0.487316 17 6 0 -3.470915 -0.247433 -1.767017 18 6 0 2.659044 -0.984255 1.074815 19 6 0 -5.286134 -0.988471 0.208124 20 6 0 -4.810071 -0.419740 -2.100286 21 6 0 -3.203829 2.529759 1.300550 22 6 0 2.417608 -1.300352 2.383217 23 6 0 -5.695391 -0.787355 -1.100680 24 6 0 3.954099 -0.573986 0.498415 25 6 0 -2.799315 3.644590 -0.421953 26 6 0 5.152275 -0.726527 1.207357 27 6 0 3.990555 -0.017086 -0.785845 28 6 0 6.357713 -0.323849 0.655599 29 6 0 5.190594 0.387093 -1.349177 30 6 0 6.379791 0.236082 -0.627261 31 6 0 7.625995 0.652878 -1.204330 32 1 0 -1.530187 -1.997619 1.061697 33 1 0 -0.313084 1.081621 1.107590 34 1 0 -1.735269 0.429372 1.952634 35 1 0 -0.160352 -2.178876 -1.666826 36 1 0 -1.815121 -2.714647 -1.308451 37 1 0 -0.436399 -3.527059 -0.546665 38 1 0 -1.012764 1.183323 -1.366079 39 1 0 -2.758119 0.033435 -2.532440 40 1 0 -5.983034 -1.274982 0.985247 41 1 0 -5.163970 -0.273236 -3.113415 42 1 0 -3.613172 2.120647 2.212781 43 1 0 3.102522 -1.307177 3.218081 44 1 0 -2.866943 4.390555 -1.200573 45 1 0 5.152773 -1.174095 2.194931 46 1 0 3.064284 0.097027 -1.336196 47 1 0 7.280705 -0.446746 1.210537 48 1 0 5.210265 0.819939 -2.342886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755388 4.676627 0.000000 4 O 4.599870 4.266373 6.292665 0.000000 5 N 5.073731 3.506688 6.083408 2.957290 0.000000 6 N 2.560113 5.326240 8.705753 3.094916 4.810932 7 N 5.960624 4.643369 6.400502 2.824569 1.353465 8 N 7.159235 4.714053 5.975949 4.773203 2.188177 9 N 9.348029 12.813916 15.748251 9.486694 11.058760 10 C 3.851055 2.891717 5.669526 1.406735 2.467396 11 C 2.834481 3.107252 6.372498 2.392319 3.829918 12 C 3.663053 2.940678 6.368650 2.407097 1.449622 13 C 5.014806 2.369915 4.133590 2.419614 2.855132 14 C 3.920868 4.115211 6.398689 2.823938 5.019503 15 C 1.745041 4.151691 7.839017 3.014539 4.311868 16 C 5.234250 1.352245 3.588348 3.734388 3.369571 17 C 6.251319 3.613604 3.610506 2.745979 3.613031 18 C 2.534342 6.247157 9.962955 4.362996 5.656169 19 C 6.542589 2.333214 2.343800 4.864677 4.395171 20 C 7.400042 4.108181 2.353821 4.133921 4.586308 21 C 5.942870 3.577081 5.813213 4.189442 1.340483 22 C 1.715557 6.006595 10.146985 5.111227 5.867943 23 C 7.497703 3.587464 1.341106 4.989529 4.889807 24 C 3.981610 7.622088 11.115790 5.148925 6.606858 25 C 7.097817 5.188835 6.301232 4.032968 2.089256 26 C 4.705624 8.724190 12.422809 6.530653 7.789109 27 C 4.968944 8.020950 11.039589 4.835932 6.609506 28 C 6.079612 9.992383 13.521581 7.446508 8.794900 29 C 6.287204 9.382096 12.256460 6.007894 7.765256 30 C 6.759437 10.288455 13.446922 7.222887 8.785001 31 C 8.190472 11.681328 14.707508 8.451311 10.023241 32 H 2.775272 2.360183 6.080140 3.304471 4.075728 33 H 3.334492 3.904183 7.419202 2.568665 2.075251 34 H 3.346073 2.317260 6.386468 3.352839 2.059632 35 H 4.387976 4.966399 6.945103 2.534460 5.202469 36 H 4.787577 3.924816 5.467773 3.116384 5.151488 37 H 3.827539 4.629206 7.092698 3.850284 5.928582 38 H 5.212920 4.584277 6.350675 0.972467 2.488866 39 H 6.458465 4.491685 4.493316 2.328616 3.847646 40 H 6.949002 2.570442 2.608379 5.836211 5.085376 41 H 8.352861 5.191096 2.597629 4.752813 5.391925 42 H 5.822953 3.152980 5.825097 4.845602 2.128032 43 H 2.452439 6.815671 11.105710 6.150790 6.683432 44 H 8.043866 6.190885 6.756426 4.633717 3.130110 45 H 4.439281 8.714739 12.667111 7.041133 8.081555 46 H 4.898212 7.387461 10.111409 3.882264 5.891717 47 H 6.780240 10.858751 14.518127 8.493286 9.731361 48 H 7.108254 9.845590 12.366879 6.148387 8.026401 6 7 8 9 10 6 N 0.000000 7 N 5.130288 0.000000 8 N 6.980021 2.254790 0.000000 9 N 7.612557 10.698039 12.768022 0.000000 10 C 3.203401 2.980919 4.424082 10.334331 0.000000 11 C 2.491434 4.471340 5.864659 10.046186 1.558374 12 C 3.551125 2.430203 3.603352 10.353341 1.548998 13 C 4.652180 3.361855 4.203314 11.780282 1.536037 14 C 3.034533 5.407032 6.926109 10.127947 2.553820 15 C 1.297429 4.929546 6.487638 8.869567 2.546990 16 C 5.509474 4.205425 4.389632 12.885849 2.574303 17 C 5.475755 3.644286 4.509904 12.167613 2.548414 18 C 1.379286 6.027080 7.802550 6.864832 4.411204 19 C 6.842350 5.099617 4.860043 14.184232 3.864217 20 C 6.815268 4.634691 4.967872 13.523844 3.842662 21 C 6.049113 2.199935 1.323611 12.300916 3.533931 22 C 2.314163 6.502322 7.985026 7.766144 4.791670 23 C 7.380643 5.253388 5.111345 14.449675 4.328429 24 C 2.458217 6.738727 8.669630 5.389339 5.515990 25 C 6.440694 1.321883 1.355364 11.802834 4.085030 26 C 3.736030 7.974289 9.821136 4.831787 6.818819 27 C 2.841337 6.461896 8.566315 4.832338 5.546906 28 C 4.873840 8.821011 10.747585 3.509329 7.912081 29 C 4.223935 7.475658 9.609793 3.509784 6.841083 30 C 5.069638 8.599623 10.652106 2.595178 7.922585 31 C 6.470778 9.730608 11.798731 1.159995 9.244070 32 H 3.327951 4.961054 5.978743 10.940139 2.140764 33 H 2.963719 2.720387 4.198922 9.368145 2.164690 34 H 3.990866 3.305023 3.917090 10.997583 2.197736 35 H 2.808396 5.334571 7.110502 9.347187 2.829945 36 H 4.068594 5.512331 6.830487 11.091652 2.771300 37 H 3.275028 6.411618 7.883658 10.194442 3.500353 38 H 3.769398 1.992609 4.082474 9.652701 1.934928 39 H 5.246955 3.539911 4.826374 11.463884 2.713422 40 H 7.577866 5.922457 5.387722 15.027260 4.725765 41 H 7.554747 5.218163 5.569313 13.929838 4.711396 42 H 6.375048 3.227743 2.152829 12.896951 3.924991 43 H 3.356721 7.350444 8.732420 7.730764 5.807825 44 H 7.161915 2.101101 2.150392 12.001513 4.923954 45 H 4.091015 8.430867 10.131148 5.633758 7.126034 46 H 2.472430 5.646855 7.817736 5.649995 4.744265 47 H 5.836503 9.802027 11.669152 3.492064 8.899960 48 H 4.856351 7.560197 9.748578 3.492509 7.154084 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526745 2.528208 0.000000 14 C 1.532140 3.910893 3.075528 0.000000 15 C 1.507526 2.900583 3.870919 2.495299 0.000000 16 C 3.166965 3.088390 1.393893 3.837947 4.492075 17 C 3.567072 3.638472 1.394848 3.628309 4.912647 18 C 3.672788 4.411606 5.890161 4.293276 2.217671 19 C 4.447786 4.387818 2.448943 4.861012 5.831818 20 C 4.744642 4.798014 2.438515 4.689432 6.168598 21 C 4.829775 2.528393 3.456418 6.032861 5.414043 22 C 3.915460 4.551092 6.181995 4.770539 2.436316 23 C 5.075507 5.073316 2.792492 5.193674 6.529371 24 C 4.941022 5.523448 7.021079 5.352736 3.585955 25 C 5.612396 3.475155 4.082743 6.531272 6.171760 26 C 6.160057 6.702934 8.326547 6.588509 4.722507 27 C 5.225894 5.710180 7.008909 5.442186 4.126461 28 C 7.353933 7.816576 9.424297 7.674077 5.972489 29 C 6.587279 6.980545 8.277390 6.710069 5.511155 30 C 7.538318 7.938235 9.403747 7.727720 6.302814 31 C 8.919025 9.261865 10.705481 9.041722 7.719918 32 H 1.093368 2.820441 2.635096 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184175 2.624546 34 H 2.746426 1.088995 2.863241 4.224679 3.072395 35 H 2.167554 4.191487 3.541539 1.090542 2.755608 36 H 2.171109 4.245528 2.704383 1.092563 3.447506 37 H 2.163675 4.706013 4.018086 1.092474 2.726291 38 H 3.224478 2.424253 2.713643 3.780718 3.754856 39 H 3.754679 3.880230 2.130412 3.633844 4.938883 40 H 5.160685 5.067996 3.424297 5.641565 6.474512 41 H 5.625705 5.706013 3.422495 5.392202 7.024271 42 H 4.987968 2.864160 3.752824 6.272094 5.569125 43 H 4.950312 5.421706 7.181560 5.813787 3.495954 44 H 6.467525 4.458265 4.880716 7.254568 7.021154 45 H 6.338567 6.920631 8.607343 6.861699 4.845966 46 H 4.582917 5.063022 6.147828 4.727726 3.726456 47 H 8.289254 8.742297 10.415572 8.629945 6.866062 48 H 7.054449 7.380071 8.513190 7.064629 6.144347 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796713 0.000000 19 C 1.383865 2.783045 7.992310 0.000000 20 C 2.756218 1.390718 8.135577 2.424634 0.000000 21 C 3.512277 4.146577 6.839045 4.231706 4.779670 22 C 6.655565 7.280644 1.367525 8.010989 8.550825 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900561 7.769790 1.475712 9.254079 9.142631 25 C 4.684440 4.172299 7.311649 5.295896 4.835154 26 C 9.124122 9.134322 2.510018 10.489398 10.501569 27 C 8.073756 7.529229 2.484028 9.380220 8.907350 28 C 10.313413 10.123084 3.780480 11.671381 11.503195 29 C 9.392543 8.694765 3.763652 10.680786 10.061234 30 C 10.435010 9.928204 4.269689 11.759729 11.305438 31 C 11.782745 11.147582 5.704850 13.092446 12.514351 32 H 2.751615 3.851130 4.310073 3.981722 4.821357 33 H 4.138240 4.472320 3.619732 5.461278 5.724286 34 H 2.923686 4.160088 4.698818 4.202647 5.157670 35 H 4.564367 3.834102 4.110073 5.586246 4.990224 36 H 3.375675 3.006506 5.356525 4.162645 3.855298 37 H 4.557302 4.631792 4.321668 5.525764 5.585533 38 H 3.997451 2.872337 4.913098 5.045443 4.186694 39 H 3.350802 1.082976 6.587384 3.865986 2.145374 40 H 2.151581 3.865430 8.647430 1.082440 3.409955 41 H 3.839261 2.163305 8.902043 3.399868 1.083115 42 H 3.413531 4.633232 7.090562 4.060058 5.146716 43 H 7.572852 8.317712 2.212361 8.918014 9.575056 44 H 5.568907 4.711324 8.037568 6.063897 5.265374 45 H 9.262030 9.535394 2.740326 10.627919 10.875487 46 H 7.296818 6.558436 2.673269 8.561116 7.928199 47 H 11.252766 11.158086 4.654792 12.618389 12.535914 48 H 9.717883 8.765488 4.630823 10.952278 10.099642 21 22 23 24 25 21 C 0.000000 22 C 6.887849 0.000000 23 C 4.793436 8.844289 0.000000 24 C 7.842996 2.537891 9.783418 0.000000 25 C 2.091290 7.716068 5.337608 8.015738 0.000000 26 C 8.968643 3.031555 11.090653 1.400534 9.218954 27 C 7.911929 3.763494 9.721624 1.400282 7.722864 28 C 9.999106 4.411649 12.189202 2.421701 10.037967 29 C 9.059714 4.946482 10.951974 2.422021 8.678115 30 C 10.041075 5.207927 12.127719 2.794162 9.793675 31 C 11.273074 6.619132 13.399416 4.229345 10.874261 32 H 4.832730 4.221099 4.846600 5.693980 5.970463 33 H 3.238942 3.841574 6.110545 4.617464 3.884541 34 H 2.644524 4.519262 5.146427 5.957381 4.136240 35 H 6.343447 4.880627 5.735286 4.918601 6.513570 36 H 6.019899 5.791773 4.337524 6.413353 6.495722 37 H 6.910566 4.657015 5.955661 5.393450 7.551918 38 H 3.704668 5.656263 5.087337 5.588756 3.184489 39 H 4.595879 7.261598 3.369154 7.389783 4.182856 40 H 4.722230 8.516205 2.161390 9.973716 6.026480 41 H 5.584086 9.420629 2.144255 9.811980 5.308947 42 H 1.080325 6.935602 4.875565 8.213628 3.150649 43 H 7.626865 1.079885 9.814539 2.942676 8.520653 44 H 3.135550 8.553154 5.900920 8.605802 1.080411 45 H 9.184294 2.744545 11.344306 2.162202 9.659375 46 H 7.222178 4.025530 8.807355 2.146584 6.913959 47 H 10.899227 5.074794 13.184718 3.404353 11.000494 48 H 9.327115 5.884778 11.093231 3.404991 8.707583 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803836 6.149350 8.073746 7.527819 8.391052 33 H 5.757560 4.828411 6.832215 6.067004 6.965574 34 H 7.023518 6.362677 8.230796 7.672765 8.517478 35 H 6.212426 4.762298 7.163794 5.942871 7.048843 36 H 7.669845 6.423070 8.738914 7.661755 8.736556 37 H 6.492523 5.654647 7.606967 6.901280 7.786410 38 H 6.948223 5.177920 7.789909 6.254272 7.489526 39 H 8.782821 6.971208 9.663831 8.044079 9.336604 40 H 11.151020 10.207426 12.381734 11.535250 12.558779 41 H 11.193724 9.449260 12.122591 10.524522 11.819425 42 H 9.270940 8.448569 10.383589 9.653966 10.558255 43 H 2.929446 4.299345 4.257877 5.300042 5.282878 44 H 9.812773 8.162388 10.524507 8.998538 10.153346 45 H 1.084259 3.402124 2.131745 3.872911 3.385105 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279962 3.311369 0.000000 34 H 9.881784 2.593475 1.778241 0.000000 35 H 8.298188 3.058454 4.283871 4.731153 0.000000 36 H 10.024258 2.492572 4.743945 4.530552 1.775879 37 H 9.105306 2.474346 4.898132 4.856635 1.774418 38 H 8.656541 4.034875 2.572728 3.479125 3.481586 39 H 10.487011 4.307066 4.508515 4.617237 3.520227 40 H 13.918210 4.511751 6.141407 4.678052 6.461744 41 H 12.964780 5.797365 6.571425 6.157475 5.546196 42 H 11.838491 4.756463 3.632025 2.540592 6.742345 43 H 6.622790 5.156422 4.671925 5.293504 5.938730 44 H 11.138761 6.907500 4.774815 5.187907 7.120425 45 H 4.583626 6.828204 6.012167 7.076365 6.644701 46 H 4.597344 5.589865 4.283471 5.827741 3.960723 47 H 2.675814 8.947579 7.746750 9.088789 8.163872 48 H 2.675813 8.059994 6.517794 8.175847 6.188171 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980109 4.815739 0.000000 39 H 3.152673 4.691567 2.393513 0.000000 40 H 4.970430 6.179301 6.022921 4.948348 0.000000 41 H 4.520307 6.286931 4.733631 2.493933 4.298068 42 H 6.245969 7.042941 4.522050 5.254017 4.318956 43 H 6.830350 5.623624 6.644749 8.319425 9.355956 44 H 7.183444 8.308054 3.708329 4.557434 6.825404 45 H 7.949751 6.655196 7.500137 9.294535 11.201773 46 H 5.631596 5.100210 4.219390 5.944360 9.440628 47 H 9.706839 8.492925 8.836159 10.724664 13.291482 48 H 7.932175 7.348987 6.309698 8.009348 11.864025 41 42 43 44 45 41 H 0.000000 42 H 6.041855 0.000000 43 H 10.463832 7.606651 0.000000 44 H 5.539517 4.166573 9.360725 0.000000 45 H 11.637237 9.364691 2.295230 10.334923 0.000000 46 H 8.426136 7.828071 4.765993 7.323402 4.294927 47 H 13.175607 11.237106 4.714636 11.497291 2.454824 48 H 10.460091 10.014938 6.315976 8.904800 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627173 0.0596611 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242781420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821614385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2415 767. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000488 -0.000003414 -0.000002319 2 9 0.000000367 -0.000002287 -0.000000329 3 9 -0.000000492 0.000002001 0.000000401 4 8 -0.000000286 0.000001610 0.000000547 5 7 0.000000194 -0.000000861 0.000003278 6 7 -0.000000137 -0.000000471 -0.000001507 7 7 -0.000000172 0.000000533 0.000004372 8 7 0.000000238 -0.000000568 0.000005454 9 7 -0.000000454 0.000001879 -0.000000536 10 6 -0.000000081 0.000000199 0.000000420 11 6 0.000000119 -0.000000438 -0.000001799 12 6 0.000000264 -0.000001234 0.000001409 13 6 -0.000000120 0.000000592 0.000000355 14 6 -0.000000290 0.000001203 -0.000003019 15 6 0.000000268 -0.000001144 -0.000001959 16 6 0.000000351 -0.000000507 -0.000000127 17 6 -0.000000506 0.000002429 0.000000471 18 6 0.000000317 -0.000001425 -0.000001741 19 6 -0.000000322 -0.000000178 -0.000000285 20 6 -0.000000476 0.000002868 0.000000669 21 6 0.000000651 -0.000001964 0.000004128 22 6 0.000000556 -0.000003315 -0.000002177 23 6 0.000000050 0.000001536 0.000000749 24 6 0.000000110 -0.000000849 -0.000001589 25 6 0.000000075 0.000000627 0.000005525 26 6 0.000000260 -0.000001691 -0.000002120 27 6 -0.000000176 0.000000866 -0.000000759 28 6 0.000000101 -0.000001062 -0.000001960 29 6 -0.000000189 0.000001604 -0.000000470 30 6 -0.000000148 0.000000571 -0.000000952 31 6 -0.000000156 0.000001392 -0.000000824 32 1 0.000000193 -0.000001444 -0.000002140 33 1 0.000000279 -0.000001478 0.000001622 34 1 0.000000461 -0.000002535 0.000001045 35 1 -0.000000442 0.000002166 -0.000002721 36 1 -0.000000401 0.000001728 -0.000003067 37 1 -0.000000200 0.000000696 -0.000004461 38 1 -0.000000232 0.000001847 0.000001910 39 1 -0.000000568 0.000003410 0.000000811 40 1 0.000000269 -0.000001174 -0.000000159 41 1 -0.000000717 0.000004229 0.000000961 42 1 0.000000471 -0.000002870 0.000003820 43 1 0.000000742 -0.000004379 -0.000002326 44 1 -0.000000178 0.000001668 0.000006583 45 1 0.000000487 -0.000003140 -0.000002579 46 1 -0.000000315 0.000001696 -0.000000459 47 1 0.000000265 -0.000001874 -0.000002165 48 1 -0.000000517 0.000002953 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006583 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000084 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= 2.18D-11 DEPred=-1.21D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00177 0.00325 0.00362 0.00507 0.00563 Eigenvalues --- 0.00783 0.00932 0.01170 0.01406 0.01491 Eigenvalues --- 0.01672 0.01837 0.01930 0.02096 0.02101 Eigenvalues --- 0.02150 0.02158 0.02178 0.02193 0.02198 Eigenvalues --- 0.02212 0.02215 0.02217 0.02224 0.02250 Eigenvalues --- 0.02260 0.02276 0.02287 0.02304 0.02464 Eigenvalues --- 0.02509 0.02587 0.02706 0.03170 0.03887 Eigenvalues --- 0.04925 0.05061 0.05340 0.05553 0.05612 Eigenvalues --- 0.05693 0.05972 0.06470 0.06552 0.06899 Eigenvalues --- 0.07613 0.08339 0.08402 0.09325 0.12533 Eigenvalues --- 0.14711 0.15229 0.15605 0.15930 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16018 Eigenvalues --- 0.16033 0.16078 0.16198 0.16338 0.17186 Eigenvalues --- 0.17633 0.19244 0.19758 0.21942 0.22272 Eigenvalues --- 0.22742 0.23008 0.23338 0.23890 0.24018 Eigenvalues --- 0.24238 0.24710 0.24720 0.24995 0.25054 Eigenvalues --- 0.25200 0.25505 0.25875 0.26595 0.27309 Eigenvalues --- 0.28028 0.29007 0.29390 0.30485 0.31892 Eigenvalues --- 0.32417 0.32725 0.33578 0.34503 0.34521 Eigenvalues --- 0.34544 0.34603 0.34699 0.34848 0.35052 Eigenvalues --- 0.35415 0.35489 0.35512 0.35566 0.35646 Eigenvalues --- 0.35731 0.35770 0.36013 0.36087 0.36230 Eigenvalues --- 0.36455 0.40377 0.41302 0.41977 0.42686 Eigenvalues --- 0.43164 0.43538 0.44394 0.45628 0.46258 Eigenvalues --- 0.46511 0.46842 0.47504 0.47622 0.47789 Eigenvalues --- 0.47951 0.48888 0.49483 0.50090 0.51952 Eigenvalues --- 0.52752 0.53676 0.54761 0.56382 0.61045 Eigenvalues --- 0.64911 0.65850 1.28834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.25752316D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76524647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 0.00000 -0.00001 -0.00001 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84319 -0.00000 0.00000 0.00001 0.00001 -2.84319 D6 -0.75744 0.00000 0.00000 0.00001 0.00001 -0.75744 D7 1.35574 0.00000 0.00000 0.00001 0.00001 1.35575 D8 3.03744 0.00000 0.00000 -0.00001 -0.00001 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02793 -0.00000 0.00000 -0.00001 -0.00001 -1.02794 D11 1.05842 -0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12155 -0.00000 0.00000 -0.00001 -0.00001 3.12154 D13 1.97339 -0.00000 0.00000 -0.00002 -0.00002 1.97337 D14 -2.22344 -0.00000 0.00000 -0.00002 -0.00002 -2.22346 D15 -0.16031 -0.00000 0.00000 -0.00002 -0.00002 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02902 D19 0.11910 -0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00001 0.00001 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 0.00000 -0.00000 -0.00000 -2.98702 D33 -2.99199 -0.00000 0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23016 -0.00000 0.00000 -0.00001 -0.00001 1.23015 D40 -0.85399 -0.00000 0.00000 -0.00001 -0.00001 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00001 -0.00001 -2.96119 D42 -2.99823 -0.00000 0.00000 -0.00001 -0.00001 -2.99824 D43 1.20080 0.00000 0.00000 -0.00001 -0.00001 1.20080 D44 -0.90639 -0.00000 0.00000 -0.00001 -0.00001 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00001 -0.00001 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00001 -0.00001 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00001 -0.00001 1.20381 D48 -3.07154 -0.00000 0.00000 -0.00001 -0.00001 -3.07155 D49 0.06360 -0.00000 0.00000 -0.00001 -0.00001 0.06359 D50 1.14877 0.00000 0.00000 -0.00001 -0.00001 1.14877 D51 -1.99927 0.00000 0.00000 -0.00001 -0.00001 -1.99928 D52 -0.96992 -0.00000 0.00000 -0.00001 -0.00001 -0.96993 D53 2.16522 -0.00000 0.00000 -0.00001 -0.00001 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00002 0.00002 1.93001 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17096 0.00000 0.00000 0.00002 0.00002 -2.17095 D66 0.95996 -0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10476 0.00000 0.00000 0.00002 0.00002 -0.10474 D68 3.02617 -0.00000 0.00000 0.00001 0.00001 3.02618 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92637 0.00000 0.00000 0.00009 0.00009 -2.92627 D90 0.21686 0.00000 0.00000 0.00009 0.00009 0.21695 D91 0.22990 0.00000 0.00000 0.00010 0.00010 0.22999 D92 -2.91007 0.00000 0.00000 0.00010 0.00010 -2.90997 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00001 0.00001 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00001 -0.00001 3.12348 D112 -0.01140 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000394 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-4.928950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701272 2.596200 2 9 0 -3.549684 -0.999938 1.766497 3 9 0 -6.991855 -0.956896 -1.399010 4 8 0 -0.814831 0.236512 -1.265617 5 7 0 -2.119233 2.019140 0.700679 6 7 0 1.555785 -1.052668 0.249857 7 7 0 -1.848960 2.725767 -0.421594 8 7 0 -3.658810 3.572157 0.623462 9 7 0 8.633196 0.990256 -1.670489 10 6 0 -1.514159 -0.222355 -0.134562 11 6 0 -0.878711 -1.580830 0.288853 12 6 0 -1.367230 0.817532 1.004051 13 6 0 -2.998765 -0.433029 -0.467692 14 6 0 -0.818965 -2.561859 -0.886506 15 6 0 0.489514 -1.408365 0.897830 16 6 0 -3.943042 -0.806155 0.487324 17 6 0 -3.470916 -0.247447 -1.767012 18 6 0 2.659045 -0.984253 1.074821 19 6 0 -5.286133 -0.988480 0.208133 20 6 0 -4.810072 -0.419758 -2.100280 21 6 0 -3.203837 2.529772 1.300500 22 6 0 2.417615 -1.300353 2.383223 23 6 0 -5.695390 -0.787372 -1.100671 24 6 0 3.954098 -0.573982 0.498418 25 6 0 -2.799297 3.644589 -0.422006 26 6 0 5.152289 -0.726632 1.207312 27 6 0 3.990536 -0.016971 -0.785794 28 6 0 6.357725 -0.323950 0.655554 29 6 0 5.190574 0.387214 -1.349125 30 6 0 6.379787 0.236094 -0.627257 31 6 0 7.625990 0.652893 -1.204326 32 1 0 -1.530188 -1.997606 1.061723 33 1 0 -0.313085 1.081630 1.107584 34 1 0 -1.735277 0.429397 1.952630 35 1 0 -0.160358 -2.178896 -1.666800 36 1 0 -1.815127 -2.714662 -1.308415 37 1 0 -0.436403 -3.527066 -0.546623 38 1 0 -1.012757 1.183308 -1.366087 39 1 0 -2.758121 0.033420 -2.532436 40 1 0 -5.983031 -1.274989 0.985258 41 1 0 -5.163973 -0.273260 -3.113409 42 1 0 -3.613194 2.120667 2.212728 43 1 0 3.102535 -1.307178 3.218083 44 1 0 -2.866913 4.390548 -1.200634 45 1 0 5.152798 -1.174293 2.194844 46 1 0 3.064253 0.097225 -1.336107 47 1 0 7.280730 -0.446934 1.210452 48 1 0 5.210232 0.820147 -2.342795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447625 0.000000 3 F 8.755393 4.676626 0.000000 4 O 4.599877 4.266373 6.292666 0.000000 5 N 5.073753 3.506706 6.083414 2.957287 0.000000 6 N 2.560114 5.326235 8.705750 3.094909 4.810925 7 N 5.960639 4.643391 6.400525 2.824569 1.353465 8 N 7.159264 4.714074 5.975944 4.773192 2.188178 9 N 9.348025 12.813911 15.748249 9.486689 11.058743 10 C 3.851064 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107244 6.372496 2.392318 3.829919 12 C 3.663074 2.940685 6.368650 2.407098 1.449622 13 C 5.014814 2.369915 4.133590 2.419615 2.855135 14 C 3.920860 4.115197 6.398683 2.823937 5.019502 15 C 1.745041 4.151688 7.839016 3.014537 4.311870 16 C 5.234257 1.352245 3.588348 3.734388 3.369583 17 C 6.251327 3.613604 3.610506 2.745979 3.613027 18 C 2.534341 6.247157 9.962954 4.362995 5.656173 19 C 6.542594 2.333214 2.343799 4.864677 4.395183 20 C 7.400049 4.108181 2.353821 4.133921 4.586307 21 C 5.942901 3.577096 5.813199 4.189433 1.340483 22 C 1.715557 6.006601 10.146989 5.111232 5.867963 23 C 7.497709 3.587464 1.341106 4.989529 4.889813 24 C 3.981609 7.622086 11.115788 5.148923 6.606856 25 C 7.097837 5.188859 6.301249 4.032961 2.089257 26 C 4.705625 8.724202 12.422808 6.530662 7.789158 27 C 4.968939 8.020931 11.039584 4.835911 6.609435 28 C 6.079611 9.992393 13.521581 7.446515 8.794938 29 C 6.287199 9.382078 12.256455 6.007876 7.765189 30 C 6.759434 10.288451 13.446919 7.222882 8.784988 31 C 8.190468 11.681323 14.707505 8.451307 10.023225 32 H 2.775271 2.360172 6.080140 3.304471 4.075730 33 H 3.334508 3.904185 7.419203 2.568668 2.075251 34 H 3.346101 2.317264 6.386463 3.352840 2.059632 35 H 4.387970 4.966387 6.945095 2.534458 5.202466 36 H 4.787569 3.924800 5.467766 3.116384 5.151487 37 H 3.827524 4.629192 7.092693 3.850283 5.928582 38 H 5.212926 4.584283 6.350683 0.972467 2.488862 39 H 6.458473 4.491684 4.493316 2.328616 3.847636 40 H 6.949006 2.570441 2.608379 5.836212 5.085391 41 H 8.352868 5.191095 2.597629 4.752813 5.391920 42 H 5.822991 3.152987 5.825066 4.845592 2.128032 43 H 2.452441 6.815681 11.105718 6.150796 6.683456 44 H 8.043883 6.190911 6.756454 4.633711 3.130111 45 H 4.439284 8.714762 12.667109 7.041147 8.081645 46 H 4.898205 7.387427 10.111402 3.882224 5.891586 47 H 6.780241 10.858769 14.518128 8.493299 9.731429 48 H 7.108248 9.845563 12.366873 6.148359 8.026293 6 7 8 9 10 6 N 0.000000 7 N 5.130273 0.000000 8 N 6.980013 2.254789 0.000000 9 N 7.612557 10.698006 12.768001 0.000000 10 C 3.203397 2.980924 4.424077 10.334328 0.000000 11 C 2.491434 4.471342 5.864656 10.046188 1.558374 12 C 3.551122 2.430203 3.603352 10.353334 1.548998 13 C 4.652177 3.361870 4.203307 11.780279 1.536038 14 C 3.034537 5.407034 6.926101 10.127956 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509469 4.205447 4.389640 12.885846 2.574303 17 C 5.475752 3.644296 4.509883 12.167612 2.548415 18 C 1.379286 6.027073 7.802557 6.864831 4.411205 19 C 6.842346 5.099642 4.860051 14.184229 3.864217 20 C 6.815266 4.634706 4.967853 13.523843 3.842662 21 C 6.049109 2.199935 1.323611 12.300904 3.533924 22 C 2.314163 6.502331 7.985052 7.766139 4.791678 23 C 7.380640 5.253410 5.111339 14.449673 4.328429 24 C 2.458217 6.738713 8.669629 5.389338 5.515990 25 C 6.440680 1.321883 1.355364 11.802801 4.085029 26 C 3.736022 7.974326 9.821198 4.831787 6.818831 27 C 2.841347 6.461809 8.566233 4.832338 5.546887 28 C 4.873834 8.821038 10.747635 3.509328 7.912090 29 C 4.223943 7.475572 9.609712 3.509784 6.841066 30 C 5.069638 8.599595 10.652091 2.595178 7.922582 31 C 6.470779 9.730578 11.798712 1.159995 9.244067 32 H 3.327951 4.961059 5.978743 10.940141 2.140764 33 H 2.963714 2.720383 4.198925 9.368138 2.164691 34 H 3.990869 3.305023 3.917092 10.997582 2.197736 35 H 2.808400 5.334570 7.110491 9.347199 2.829944 36 H 4.068597 5.512338 6.830477 11.091663 2.771300 37 H 3.275032 6.411620 7.883652 10.194455 3.500352 38 H 3.769385 1.992608 4.082463 9.652686 1.934928 39 H 5.246954 3.539910 4.826344 11.463883 2.713422 40 H 7.577862 5.922485 5.387739 15.027257 4.725765 41 H 7.554745 5.218174 5.569286 13.929837 4.711396 42 H 6.375050 3.227743 2.152829 12.896949 3.924981 43 H 3.356721 7.350456 8.732454 7.730754 5.807834 44 H 7.161897 2.101101 2.150393 12.001469 4.923955 45 H 4.090999 8.430945 10.131262 5.633759 7.126054 46 H 2.472451 5.646701 7.817585 5.649995 4.744228 47 H 5.836494 9.802084 11.669241 3.492063 8.899976 48 H 4.856363 7.560065 9.748443 3.492509 7.154057 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528208 0.000000 14 C 1.532140 3.910893 3.075524 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166960 3.088394 1.393893 3.837937 4.492073 17 C 3.567074 3.638470 1.394848 3.628311 4.912649 18 C 3.672787 4.411613 5.890162 4.293273 2.217671 19 C 4.447782 4.387820 2.448943 4.861003 5.831816 20 C 4.744643 4.798012 2.438515 4.689433 6.168599 21 C 4.829771 2.528393 3.456406 6.032853 5.414047 22 C 3.915459 4.551111 6.182001 4.770532 2.436316 23 C 5.075505 5.073317 2.792492 5.193669 6.529370 24 C 4.941022 5.523451 7.021078 5.352737 3.585955 25 C 5.612395 3.475155 4.082749 6.531269 6.171757 26 C 6.160047 6.702976 8.326555 6.588475 4.722501 27 C 5.225905 5.710131 7.008896 5.442233 4.126466 28 C 7.353926 7.816609 9.424303 7.674052 5.972484 29 C 6.587289 6.980502 8.277378 6.710112 5.511159 30 C 7.538319 7.938231 9.403745 7.727727 6.302813 31 C 8.919026 9.261859 10.705478 9.041731 7.719918 32 H 1.093368 2.820441 2.635096 2.149375 2.110275 33 H 2.842349 1.091645 3.462450 4.184175 2.624546 34 H 2.746429 1.088995 2.863238 4.224681 3.072404 35 H 2.167554 4.191487 3.541534 1.090542 2.755608 36 H 2.171109 4.245528 2.704379 1.092563 3.447505 37 H 2.163675 4.706013 4.018084 1.092474 2.726290 38 H 3.224477 2.424252 2.713648 3.780718 3.754851 39 H 3.754684 3.880226 2.130412 3.633852 4.938886 40 H 5.160679 5.068000 3.424297 5.641553 6.474509 41 H 5.625708 5.706010 3.422495 5.392205 7.024272 42 H 4.987963 2.864161 3.752804 6.272082 5.569133 43 H 4.950313 5.421728 7.181569 5.813780 3.495954 44 H 6.467525 4.458265 4.880725 7.254566 7.021150 45 H 6.338547 6.920703 8.607354 6.861633 4.845953 46 H 4.582939 5.062926 6.147804 4.727817 3.726467 47 H 8.289243 8.742351 10.415583 8.629901 6.866055 48 H 7.054465 7.379999 8.513171 7.064698 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796714 0.000000 19 C 1.383865 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512277 4.146553 6.839056 4.231704 4.779646 22 C 6.655571 7.280650 1.367525 8.010994 8.550831 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900560 7.769790 1.475712 9.254077 9.142630 25 C 4.684459 4.172296 7.311646 5.295919 4.835156 26 C 9.124130 9.134325 2.510017 10.489403 10.501570 27 C 8.073741 7.529222 2.484027 9.380209 8.907346 28 C 10.313420 10.123086 3.780479 11.671385 11.503195 29 C 9.392529 8.694759 3.763652 10.680776 10.061230 30 C 10.435007 9.928202 4.269688 11.759725 11.305436 31 C 11.782741 11.147580 5.704849 13.092443 12.514349 32 H 2.751610 3.851133 4.310073 3.981718 4.821359 33 H 4.138241 4.472320 3.619738 5.461279 5.724286 34 H 2.923685 4.160083 4.698832 4.202644 5.157664 35 H 4.564358 3.834102 4.110072 5.586236 4.990221 36 H 3.375662 3.006510 5.356523 4.162632 3.855299 37 H 4.557293 4.631795 4.321663 5.525754 5.585534 38 H 3.997458 2.872342 4.913093 5.045452 4.186701 39 H 3.350802 1.082976 6.587386 3.865986 2.145375 40 H 2.151581 3.865431 8.647429 1.082440 3.409955 41 H 3.839261 2.163305 8.902044 3.399868 1.083115 42 H 3.413518 4.633199 7.090581 4.060039 5.146680 43 H 7.572861 8.317720 2.212360 8.918022 9.575064 44 H 5.568930 4.711327 8.037561 6.063926 5.265385 45 H 9.262044 9.535397 2.740323 10.627927 10.875486 46 H 7.296792 6.558423 2.673268 8.561097 7.928192 47 H 11.252778 11.158091 4.654791 12.618398 12.535916 48 H 9.717862 8.765479 4.630822 10.952262 10.099637 21 22 23 24 25 21 C 0.000000 22 C 6.887879 0.000000 23 C 4.793422 8.844294 0.000000 24 C 7.843001 2.537889 9.783417 0.000000 25 C 2.091290 7.716083 5.337623 8.015726 0.000000 26 C 8.968706 3.031561 11.090654 1.400533 9.219001 27 C 7.911860 3.763485 9.721617 1.400282 7.722772 28 C 9.999158 4.411652 12.189204 2.421700 10.038003 29 C 9.059647 4.946474 10.951968 2.422021 8.678023 30 C 10.041068 5.207923 12.127716 2.794160 9.793649 31 C 11.273064 6.619127 13.399413 4.229344 10.874230 32 H 4.832729 4.221099 4.846600 5.693980 5.970466 33 H 3.238947 3.841592 6.110545 4.617466 3.884540 34 H 2.644526 4.519288 5.146422 5.957390 4.136242 35 H 6.343437 4.880622 5.735279 4.918604 6.513562 36 H 6.019887 5.791767 4.337517 6.413354 6.495721 37 H 6.910560 4.657002 5.955656 5.393451 7.551916 38 H 3.704658 5.656267 5.087345 5.588747 3.184482 39 H 4.595850 7.261605 3.369154 7.389783 4.182840 40 H 4.722235 8.516209 2.161390 9.973714 6.026508 41 H 5.584058 9.420635 2.144255 9.811979 5.308943 42 H 1.080325 6.935641 4.875535 8.213641 3.150650 43 H 7.626903 1.079885 9.814547 2.942671 8.520673 44 H 3.135550 8.553165 5.900943 8.605784 1.080411 45 H 9.184406 2.744559 11.344308 2.162202 9.659470 46 H 7.222045 4.025516 8.807343 2.146585 6.913797 47 H 10.899314 5.074801 13.184722 3.404352 11.000565 48 H 9.327002 5.884767 11.093222 3.404991 8.707437 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149360 8.073740 7.527828 8.391053 33 H 5.757610 4.828350 6.832255 6.066952 6.965568 34 H 7.023565 6.362637 8.230834 7.672729 8.517479 35 H 6.212391 4.762354 7.163768 5.942921 7.048852 36 H 7.669813 6.423114 8.738890 7.661797 8.736564 37 H 6.492472 5.654711 7.606928 6.901337 7.786418 38 H 6.948240 5.177871 7.789921 6.254227 7.489511 39 H 8.782823 6.971203 9.663832 8.044075 9.336602 40 H 11.151025 10.207413 12.381739 11.535238 12.558776 41 H 11.193723 9.449260 12.122590 10.524521 11.819423 42 H 9.271012 8.448512 10.383650 9.653911 10.558258 43 H 2.929458 4.299326 4.257881 5.300024 5.282869 44 H 9.812815 8.162287 10.524537 8.998435 10.153310 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279955 3.311365 0.000000 34 H 9.881783 2.593476 1.778241 0.000000 35 H 8.298200 3.058453 4.283873 4.731155 0.000000 36 H 10.024268 2.492571 4.743945 4.530551 1.775879 37 H 9.105317 2.474346 4.898131 4.856638 1.774418 38 H 8.656526 4.034875 2.572728 3.479123 3.481584 39 H 10.487010 4.307072 4.508514 4.617231 3.520233 40 H 13.918206 4.511745 6.141409 4.678050 6.461732 41 H 12.964779 5.797369 6.571424 6.157469 5.546195 42 H 11.838491 4.756459 3.632032 2.540594 6.742333 43 H 6.622780 5.156423 4.671945 5.293533 5.938724 44 H 11.138720 6.907504 4.774813 5.187908 7.120418 45 H 4.583627 6.828185 6.012255 7.076445 6.644633 46 H 4.597344 5.589883 4.283351 5.827660 3.960834 47 H 2.675813 8.947568 7.746814 9.088849 8.163827 48 H 2.675813 8.060008 6.517709 8.175785 6.188252 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980112 4.815737 0.000000 39 H 3.152685 4.691576 2.393514 0.000000 40 H 4.970414 6.179288 6.022930 4.948348 0.000000 41 H 4.520312 6.286936 4.733637 2.493933 4.298068 42 H 6.245951 7.042933 4.522039 5.253983 4.318946 43 H 6.830343 5.623610 6.644755 8.319433 9.355964 44 H 7.183445 8.308052 3.708323 4.557423 6.825440 45 H 7.949688 6.655100 7.500172 9.294536 11.201783 46 H 5.631681 5.100330 4.219299 5.944352 9.440607 47 H 9.706796 8.492860 8.836185 10.724667 13.291492 48 H 7.932243 7.349080 6.309630 8.009341 11.864007 41 42 43 44 45 41 H 0.000000 42 H 6.041815 0.000000 43 H 10.463839 7.606700 0.000000 44 H 5.539522 4.166574 9.360740 0.000000 45 H 11.637232 9.364812 2.295268 10.335013 0.000000 46 H 8.426135 7.827953 4.765969 7.323230 4.294926 47 H 13.175605 11.237203 4.714649 11.497357 2.454827 48 H 10.460091 10.014839 6.315953 8.904637 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241664048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820496878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 594. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000494 -0.000003507 -0.000002368 2 9 0.000000410 -0.000002258 -0.000000302 3 9 -0.000000394 0.000002013 0.000000435 4 8 -0.000000418 0.000001816 0.000000636 5 7 -0.000000237 -0.000000773 0.000003082 6 7 -0.000000144 -0.000000531 -0.000001435 7 7 0.000000179 0.000000451 0.000003989 8 7 0.000000225 -0.000001039 0.000005717 9 7 -0.000000541 0.000001850 -0.000000480 10 6 -0.000000040 0.000000073 0.000000258 11 6 -0.000000023 -0.000000183 -0.000001768 12 6 0.000000322 -0.000001359 0.000001335 13 6 -0.000000173 0.000000718 0.000000217 14 6 -0.000000248 0.000001088 -0.000003153 15 6 0.000000375 -0.000001234 -0.000001949 16 6 0.000000346 -0.000000481 -0.000000074 17 6 -0.000000423 0.000002479 0.000000618 18 6 0.000000272 -0.000001427 -0.000001735 19 6 -0.000000179 -0.000000171 -0.000000126 20 6 -0.000000417 0.000002861 0.000000654 21 6 0.000000555 -0.000001582 0.000004375 22 6 0.000000576 -0.000003322 -0.000002132 23 6 -0.000000194 0.000001549 0.000000530 24 6 0.000000158 -0.000000865 -0.000001552 25 6 0.000000175 0.000000562 0.000005724 26 6 0.000000289 -0.000001744 -0.000002137 27 6 -0.000000206 0.000000963 -0.000000860 28 6 -0.000000062 -0.000001105 -0.000001780 29 6 -0.000000197 0.000001509 -0.000000435 30 6 -0.000000116 0.000000655 -0.000001107 31 6 -0.000000001 0.000001447 -0.000000895 32 1 0.000000212 -0.000001431 -0.000002094 33 1 0.000000302 -0.000001467 0.000001626 34 1 0.000000408 -0.000002571 0.000001081 35 1 -0.000000463 0.000002163 -0.000002657 36 1 -0.000000377 0.000001717 -0.000003051 37 1 -0.000000195 0.000000680 -0.000004462 38 1 -0.000000200 0.000001844 0.000001891 39 1 -0.000000565 0.000003385 0.000000800 40 1 0.000000241 -0.000001179 -0.000000166 41 1 -0.000000729 0.000004231 0.000000959 42 1 0.000000494 -0.000002796 0.000003708 43 1 0.000000733 -0.000004333 -0.000002325 44 1 -0.000000170 0.000001643 0.000006557 45 1 0.000000465 -0.000003038 -0.000002524 46 1 -0.000000317 0.000001599 -0.000000478 47 1 0.000000301 -0.000001798 -0.000002112 48 1 -0.000000503 0.000002897 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006557 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000069 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= 3.91D-11 DEPred=-4.93D-11 R=-7.93D-01 Trust test=-7.93D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00188 0.00323 0.00354 0.00538 0.00560 Eigenvalues --- 0.00787 0.00924 0.01195 0.01405 0.01487 Eigenvalues --- 0.01675 0.01835 0.01929 0.02092 0.02101 Eigenvalues --- 0.02151 0.02160 0.02174 0.02192 0.02198 Eigenvalues --- 0.02213 0.02215 0.02218 0.02227 0.02250 Eigenvalues --- 0.02259 0.02276 0.02288 0.02305 0.02466 Eigenvalues --- 0.02508 0.02562 0.02710 0.03123 0.03891 Eigenvalues --- 0.04928 0.05086 0.05332 0.05552 0.05611 Eigenvalues --- 0.05693 0.05947 0.06455 0.06541 0.06926 Eigenvalues --- 0.07612 0.08332 0.08422 0.09324 0.12536 Eigenvalues --- 0.14686 0.15286 0.15649 0.15934 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16019 Eigenvalues --- 0.16036 0.16079 0.16205 0.16365 0.17175 Eigenvalues --- 0.17561 0.19216 0.19844 0.21956 0.22244 Eigenvalues --- 0.22763 0.22945 0.23333 0.23887 0.24042 Eigenvalues --- 0.24228 0.24712 0.24798 0.25000 0.25119 Eigenvalues --- 0.25209 0.25565 0.25859 0.26595 0.27297 Eigenvalues --- 0.28079 0.28942 0.29395 0.30653 0.31877 Eigenvalues --- 0.32447 0.32911 0.33552 0.34513 0.34535 Eigenvalues --- 0.34562 0.34633 0.34764 0.34868 0.35049 Eigenvalues --- 0.35443 0.35489 0.35518 0.35569 0.35643 Eigenvalues --- 0.35729 0.35767 0.36012 0.36088 0.36217 Eigenvalues --- 0.36487 0.40330 0.41486 0.41981 0.42707 Eigenvalues --- 0.43128 0.43529 0.44347 0.45671 0.46309 Eigenvalues --- 0.46583 0.46869 0.47478 0.47619 0.47822 Eigenvalues --- 0.47931 0.48829 0.49468 0.50092 0.51908 Eigenvalues --- 0.52753 0.53684 0.54731 0.56372 0.61108 Eigenvalues --- 0.64993 0.66013 1.28977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.30364242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55204 0.44796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 -0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 -0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 -0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 0.00000 -0.00000 0.00001 0.00001 -2.84318 D6 -0.75744 0.00000 -0.00000 0.00001 0.00001 -0.75743 D7 1.35575 -0.00000 -0.00000 0.00001 0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 -0.00001 -0.00000 1.05841 D12 3.12154 0.00000 0.00000 -0.00001 -0.00000 3.12154 D13 1.97337 0.00000 0.00001 -0.00001 0.00000 1.97338 D14 -2.22346 0.00000 0.00001 -0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 0.00001 -0.00000 0.00000 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 -0.00000 0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 -0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 -0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25051 -0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98702 -0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00000 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00001 -0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00001 -0.00000 0.06359 D50 1.14877 -0.00000 0.00000 -0.00001 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00001 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00001 -0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 -0.00001 -0.00001 2.16521 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 -0.00001 -0.00000 -0.00001 1.92999 D64 -1.22226 -0.00000 -0.00000 -0.00000 -0.00001 -1.22227 D65 -2.17095 -0.00000 -0.00001 -0.00000 -0.00001 -2.17096 D66 0.95997 0.00000 -0.00000 -0.00000 -0.00001 0.95996 D67 -0.10474 -0.00000 -0.00001 -0.00000 -0.00001 -0.10475 D68 3.02618 -0.00000 -0.00000 -0.00000 -0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92627 -0.00000 -0.00004 -0.00000 -0.00004 -2.92631 D90 0.21695 -0.00000 -0.00004 -0.00000 -0.00004 0.21691 D91 0.22999 -0.00000 -0.00004 -0.00000 -0.00005 0.22995 D92 -2.90997 -0.00000 -0.00004 -0.00000 -0.00005 -2.91002 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.754054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701262 2.596199 2 9 0 -3.549685 -0.999961 1.766489 3 9 0 -6.991852 -0.956895 -1.399024 4 8 0 -0.814831 0.236527 -1.265608 5 7 0 -2.119245 2.019136 0.700695 6 7 0 1.555788 -1.052666 0.249855 7 7 0 -1.848967 2.725772 -0.421571 8 7 0 -3.658823 3.572152 0.623483 9 7 0 8.633204 0.990227 -1.670505 10 6 0 -1.514161 -0.222351 -0.134559 11 6 0 -0.878708 -1.580826 0.288848 12 6 0 -1.367239 0.817529 1.004062 13 6 0 -2.998764 -0.433026 -0.467693 14 6 0 -0.818959 -2.561849 -0.886516 15 6 0 0.489516 -1.408361 0.897827 16 6 0 -3.943042 -0.806166 0.487316 17 6 0 -3.470915 -0.247430 -1.767012 18 6 0 2.659047 -0.984248 1.074820 19 6 0 -5.286132 -0.988492 0.208122 20 6 0 -4.810069 -0.419741 -2.100284 21 6 0 -3.203851 2.529763 1.300516 22 6 0 2.417615 -1.300343 2.383223 23 6 0 -5.695388 -0.787370 -1.100680 24 6 0 3.954101 -0.573982 0.498416 25 6 0 -2.799306 3.644593 -0.421980 26 6 0 5.152286 -0.726583 1.207331 27 6 0 3.990548 -0.017027 -0.785820 28 6 0 6.357723 -0.323908 0.655570 29 6 0 5.190586 0.387150 -1.349154 30 6 0 6.379793 0.236079 -0.627265 31 6 0 7.625997 0.652870 -1.204338 32 1 0 -1.530184 -1.997609 1.061717 33 1 0 -0.313096 1.081630 1.107602 34 1 0 -1.735290 0.429385 1.952636 35 1 0 -0.160355 -2.178878 -1.666808 36 1 0 -1.815121 -2.714654 -1.308424 37 1 0 -0.436393 -3.527056 -0.546639 38 1 0 -1.012756 1.183324 -1.366070 39 1 0 -2.758119 0.033448 -2.532432 40 1 0 -5.983030 -1.275013 0.985242 41 1 0 -5.163969 -0.273232 -3.113411 42 1 0 -3.613212 2.120650 2.212739 43 1 0 3.102533 -1.307168 3.218084 44 1 0 -2.866920 4.390558 -1.200602 45 1 0 5.152790 -1.174197 2.194884 46 1 0 3.064270 0.097133 -1.336150 47 1 0 7.280723 -0.446853 1.210486 48 1 0 5.210250 0.820040 -2.342844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599870 4.266373 6.292666 0.000000 5 N 5.073743 3.506711 6.083410 2.957286 0.000000 6 N 2.560113 5.326238 8.705752 3.094912 4.810934 7 N 5.960626 4.643397 6.400524 2.824567 1.353465 8 N 7.159253 4.714084 5.975942 4.773191 2.188177 9 N 9.348028 12.813921 15.748250 9.486694 11.058771 10 C 3.851058 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107241 6.372498 2.392318 3.829919 12 C 3.663064 2.940687 6.368647 2.407097 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855133 14 C 3.920865 4.115190 6.398683 2.823939 5.019502 15 C 1.745041 4.151688 7.839018 3.014536 4.311871 16 C 5.234255 1.352246 3.588348 3.734388 3.369584 17 C 6.251327 3.613604 3.610506 2.745979 3.613019 18 C 2.534341 6.247160 9.962957 4.362995 5.656179 19 C 6.542594 2.333214 2.343800 4.864678 4.395183 20 C 7.400049 4.108181 2.353821 4.133921 4.586299 21 C 5.942893 3.577105 5.813195 4.189432 1.340483 22 C 1.715558 6.006602 10.146991 5.111227 5.867959 23 C 7.497710 3.587463 1.341106 4.989529 4.889808 24 C 3.981610 7.622092 11.115790 5.148924 6.606869 25 C 7.097825 5.188868 6.301249 4.032960 2.089257 26 C 4.705625 8.724201 12.422810 6.530658 7.789147 27 C 4.968942 8.020945 11.039587 4.835923 6.609482 28 C 6.079612 9.992394 13.521582 7.446512 8.794935 29 C 6.287202 9.382093 12.256457 6.007887 7.765237 30 C 6.759436 10.288459 13.446921 7.222887 8.785011 31 C 8.190471 11.681333 14.707507 8.451312 10.023252 32 H 2.775271 2.360168 6.080144 3.304472 4.075729 33 H 3.334494 3.904186 7.419201 2.568670 2.075251 34 H 3.346095 2.317264 6.386458 3.352839 2.059632 35 H 4.387975 4.966380 6.945092 2.534459 5.202466 36 H 4.787573 3.924789 5.467766 3.116390 5.151487 37 H 3.827533 4.629185 7.092696 3.850284 5.928582 38 H 5.212915 4.584285 6.350686 0.972467 2.488859 39 H 6.458472 4.491685 4.493316 2.328616 3.847626 40 H 6.949006 2.570441 2.608380 5.836211 5.085392 41 H 8.352869 5.191095 2.597628 4.752814 5.391911 42 H 5.822986 3.152997 5.825060 4.845592 2.128032 43 H 2.452441 6.815681 11.105719 6.150791 6.683450 44 H 8.043870 6.190920 6.756455 4.633710 3.130110 45 H 4.439283 8.714755 12.667112 7.041140 8.081613 46 H 4.898208 7.387448 10.111405 3.882245 5.891660 47 H 6.780241 10.858766 14.518129 8.493293 9.731412 48 H 7.108251 9.845582 12.366875 6.148376 8.026361 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.980021 2.254789 0.000000 9 N 7.612557 10.698031 12.768032 0.000000 10 C 3.203401 2.980923 4.424077 10.334335 0.000000 11 C 2.491434 4.471341 5.864657 10.046186 1.558374 12 C 3.551132 2.430202 3.603352 10.353357 1.548998 13 C 4.652179 3.361869 4.203307 11.780284 1.536037 14 C 3.034534 5.407035 6.926101 10.127945 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546990 16 C 5.509471 4.205450 4.389646 12.885852 2.574302 17 C 5.475755 3.644290 4.509876 12.167613 2.548415 18 C 1.379286 6.027075 7.802561 6.864832 4.411207 19 C 6.842348 5.099645 4.860055 14.184234 3.864217 20 C 6.815268 4.634701 4.967845 13.523843 3.842662 21 C 6.049119 2.199935 1.323611 12.300936 3.533925 22 C 2.314163 6.502323 7.985048 7.766142 4.791675 23 C 7.380642 5.253409 5.111337 14.449675 4.328429 24 C 2.458217 6.738721 8.669641 5.389339 5.515994 25 C 6.440687 1.321883 1.355364 11.802829 4.085029 26 C 3.736026 7.974310 9.821183 4.831787 6.818829 27 C 2.841343 6.461854 8.566283 4.832338 5.546901 28 C 4.873836 8.821029 10.747628 3.509329 7.912090 29 C 4.223939 7.475619 9.609765 3.509784 6.841079 30 C 5.069638 8.599615 10.652115 2.595178 7.922589 31 C 6.470778 9.730601 11.798741 1.159995 9.244075 32 H 3.327951 4.961058 5.978745 10.940139 2.140765 33 H 2.963727 2.720382 4.198923 9.368165 2.164691 34 H 3.990881 3.305023 3.917092 10.997607 2.197736 35 H 2.808398 5.334569 7.110489 9.347188 2.829943 36 H 4.068595 5.512340 6.830478 11.091652 2.771301 37 H 3.275025 6.411620 7.883654 10.194435 3.500352 38 H 3.769387 1.992605 4.082462 9.652694 1.934929 39 H 5.246957 3.539901 4.826333 11.463882 2.713422 40 H 7.577863 5.922489 5.387747 15.027262 4.725764 41 H 7.554748 5.218167 5.569275 13.929835 4.711396 42 H 6.375062 3.227743 2.152829 12.896983 3.924982 43 H 3.356721 7.350446 8.732448 7.730760 5.807831 44 H 7.161903 2.101101 2.150392 12.001496 4.923955 45 H 4.091007 8.430908 10.131222 5.633759 7.126047 46 H 2.472441 5.646778 7.817666 5.649995 4.744251 47 H 5.836497 9.802061 11.669217 3.492064 8.899973 48 H 4.856358 7.560136 9.748522 3.492509 7.154076 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837932 4.492073 17 C 3.567078 3.638466 1.394848 3.628316 4.912651 18 C 3.672788 4.411619 5.890163 4.293273 2.217671 19 C 4.447782 4.387819 2.448943 4.860999 5.831817 20 C 4.744646 4.798008 2.438514 4.689436 6.168601 21 C 4.829773 2.528393 3.456406 6.032853 5.414050 22 C 3.915460 4.551109 6.182001 4.770535 2.436316 23 C 5.075507 5.073314 2.792492 5.193669 6.529372 24 C 4.941022 5.523463 7.021081 5.352734 3.585955 25 C 5.612395 3.475155 4.082750 6.531269 6.171757 26 C 6.160051 6.702970 8.326554 6.588487 4.722503 27 C 5.225900 5.710169 7.008905 5.442207 4.126464 28 C 7.353929 7.816608 9.424303 7.674059 5.972486 29 C 6.587285 6.980539 8.277387 6.710087 5.511157 30 C 7.538319 7.938250 9.403749 7.727719 6.302813 31 C 8.919025 9.261881 10.705483 9.041721 7.719918 32 H 1.093368 2.820439 2.635099 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863235 4.224680 3.072408 35 H 2.167554 4.191488 3.541531 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780720 3.754848 39 H 3.754689 3.880221 2.130412 3.633861 4.938889 40 H 5.160677 5.067999 3.424296 5.641547 6.474510 41 H 5.625712 5.706006 3.422495 5.392211 7.024275 42 H 4.987965 2.864162 3.752803 6.272083 5.569138 43 H 4.950313 5.421724 7.181567 5.813783 3.495954 44 H 6.467525 4.458264 4.880727 7.254567 7.021148 45 H 6.338556 6.920680 8.607351 6.861661 4.845959 46 H 4.582929 5.062986 6.147818 4.727771 3.726462 47 H 8.289247 8.742340 10.415581 8.629917 6.866058 48 H 7.054458 7.380051 8.513183 7.064660 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796716 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512281 4.146546 6.839063 4.231706 4.779639 22 C 6.655571 7.280650 1.367525 8.010995 8.550831 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900563 7.769792 1.475712 9.254080 9.142632 25 C 4.684464 4.172291 7.311648 5.295924 4.835151 26 C 9.124129 9.134325 2.510018 10.489403 10.501571 27 C 8.073751 7.529226 2.484027 9.380216 8.907348 28 C 10.313421 10.123087 3.780479 11.671386 11.503195 29 C 9.392539 8.694763 3.763652 10.680783 10.061232 30 C 10.435012 9.928204 4.269689 11.759730 11.305437 31 C 11.782747 11.147582 5.704850 13.092448 12.514350 32 H 2.751610 3.851139 4.310073 3.981720 4.821365 33 H 4.138241 4.472318 3.619746 5.461278 5.724283 34 H 2.923682 4.160079 4.698842 4.202641 5.157659 35 H 4.564352 3.834102 4.110073 5.586230 4.990221 36 H 3.375656 3.006518 5.356523 4.162627 3.855305 37 H 4.557290 4.631801 4.321660 5.525753 5.585541 38 H 3.997460 2.872344 4.913090 5.045455 4.186703 39 H 3.350802 1.082976 6.587387 3.865986 2.145375 40 H 2.151581 3.865431 8.647431 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413521 4.633192 7.090591 4.060039 5.146671 43 H 7.572861 8.317719 2.212360 8.918023 9.575063 44 H 5.568936 4.711322 8.037561 6.063932 5.265381 45 H 9.262041 9.535398 2.740325 10.627926 10.875488 46 H 7.296807 6.558430 2.673269 8.561108 7.928195 47 H 11.252776 11.158090 4.654792 12.618397 12.535916 48 H 9.717876 8.765483 4.630823 10.952272 10.099638 21 22 23 24 25 21 C 0.000000 22 C 6.887877 0.000000 23 C 4.793419 8.844294 0.000000 24 C 7.843015 2.537891 9.783419 0.000000 25 C 2.091290 7.716076 5.337623 8.015735 0.000000 26 C 8.968695 3.031558 11.090655 1.400533 9.218983 27 C 7.911909 3.763489 9.721621 1.400282 7.722820 28 C 9.999155 4.411651 12.189204 2.421701 10.037993 29 C 9.059698 4.946478 10.951971 2.422021 8.678074 30 C 10.041094 5.207925 12.127719 2.794161 9.793670 31 C 11.273093 6.619130 13.399415 4.229344 10.874255 32 H 4.832730 4.221098 4.846604 5.693979 5.970467 33 H 3.238946 3.841587 6.110543 4.617481 3.884539 34 H 2.644526 4.519290 5.146417 5.957405 4.136241 35 H 6.343436 4.880626 5.735275 4.918602 6.513561 36 H 6.019887 5.791769 4.337517 6.413351 6.495724 37 H 6.910561 4.657005 5.955659 5.393442 7.551917 38 H 3.704656 5.656257 5.087348 5.588748 3.184480 39 H 4.595841 7.261604 3.369154 7.389784 4.182830 40 H 4.722240 8.516210 2.161390 9.973717 6.026516 41 H 5.584048 9.420635 2.144255 9.811980 5.308935 42 H 1.080325 6.935643 4.875529 8.213658 3.150650 43 H 7.626899 1.079885 9.814547 2.942673 8.520663 44 H 3.135550 8.553156 5.900945 8.605791 1.080411 45 H 9.184371 2.744552 11.344309 2.162202 9.659428 46 H 7.222121 4.025523 8.807349 2.146585 6.913877 47 H 10.899295 5.074798 13.184722 3.404352 11.000539 48 H 9.327075 5.884772 11.093227 3.404991 8.707514 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803830 6.149355 8.073742 7.527823 8.391052 33 H 5.757601 4.828399 6.832254 6.066999 6.965593 34 H 7.023563 6.362675 8.230838 7.672768 8.517501 35 H 6.212407 4.762325 7.163777 5.942893 7.048844 36 H 7.669825 6.423091 8.738897 7.661775 8.736557 37 H 6.492487 5.654672 7.606936 6.901299 7.786403 38 H 6.948228 5.177893 7.789913 6.254249 7.489518 39 H 8.782823 6.971206 9.663832 8.044077 9.336603 40 H 11.151025 10.207421 12.381740 11.535246 12.558781 41 H 11.193724 9.449259 12.122590 10.524520 11.819423 42 H 9.271005 8.448561 10.383650 9.653962 10.558285 43 H 2.929453 4.299335 4.257880 5.300033 5.282874 44 H 9.812794 8.162335 10.524524 8.998486 10.153330 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279982 3.311362 0.000000 34 H 9.881807 2.593474 1.778241 0.000000 35 H 8.298190 3.058453 4.283877 4.731156 0.000000 36 H 10.024259 2.492571 4.743947 4.530549 1.775879 37 H 9.105299 2.474347 4.898132 4.856638 1.774418 38 H 8.656534 4.034875 2.572726 3.479122 3.481585 39 H 10.487010 4.307078 4.508511 4.617227 3.520237 40 H 13.918211 4.511744 6.141408 4.678047 6.461725 41 H 12.964778 5.797376 6.571421 6.157463 5.546197 42 H 11.838523 4.756461 3.632032 2.540595 6.742333 43 H 6.622786 5.156422 4.671938 5.293534 5.938729 44 H 11.138744 6.907505 4.774812 5.187908 7.120417 45 H 4.583627 6.828193 6.012225 7.076426 6.644665 46 H 4.597344 5.589875 4.283428 5.827716 3.960779 47 H 2.675814 8.947572 7.746801 9.088843 8.163846 48 H 2.675812 8.060001 6.517772 8.175835 6.188210 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815739 0.000000 39 H 3.152698 4.691586 2.393514 0.000000 40 H 4.970406 6.179284 6.022933 4.948349 0.000000 41 H 4.520321 6.286945 4.733638 2.493933 4.298068 42 H 6.245950 7.042935 4.522039 5.253975 4.318948 43 H 6.830345 5.623614 6.644744 8.319431 9.355965 44 H 7.183449 8.308053 3.708322 4.557413 6.825449 45 H 7.949715 6.655137 7.500151 9.294537 11.201781 46 H 5.631640 5.100265 4.219342 5.944355 9.440619 47 H 9.706812 8.492879 8.836170 10.724666 13.291491 48 H 7.932208 7.349025 6.309664 8.009343 11.864018 41 42 43 44 45 41 H 0.000000 42 H 6.041804 0.000000 43 H 10.463839 7.606700 0.000000 44 H 5.539514 4.166574 9.360728 0.000000 45 H 11.637236 9.364782 2.295251 10.334969 0.000000 46 H 8.426135 7.828027 4.765981 7.323311 4.294927 47 H 13.175606 11.237189 4.714644 11.497327 2.454825 48 H 10.460088 10.014910 6.315964 8.904717 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238348567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817181547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2419 773. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3433 459. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000560 -0.000003493 -0.000002305 2 9 0.000000396 -0.000002270 -0.000000376 3 9 -0.000000299 0.000002006 0.000000478 4 8 -0.000000294 0.000001670 0.000000652 5 7 0.000000280 -0.000000917 0.000003177 6 7 0.000000110 -0.000000442 -0.000001609 7 7 0.000000001 0.000000580 0.000004152 8 7 0.000000275 -0.000000743 0.000005645 9 7 -0.000000310 0.000001942 -0.000000579 10 6 -0.000000006 0.000000134 0.000000129 11 6 -0.000000000 -0.000000363 -0.000001773 12 6 0.000000251 -0.000001284 0.000001539 13 6 -0.000000110 0.000000692 0.000000198 14 6 -0.000000265 0.000001158 -0.000003086 15 6 0.000000128 -0.000001230 -0.000001836 16 6 0.000000054 -0.000000581 -0.000000018 17 6 -0.000000370 0.000002403 0.000000638 18 6 0.000000219 -0.000001518 -0.000001766 19 6 0.000000098 -0.000000158 0.000000078 20 6 -0.000000502 0.000002868 0.000000677 21 6 0.000000346 -0.000001633 0.000004225 22 6 0.000000542 -0.000003237 -0.000002204 23 6 -0.000000333 0.000001591 0.000000322 24 6 0.000000089 -0.000000812 -0.000001567 25 6 -0.000000023 0.000000589 0.000005612 26 6 0.000000260 -0.000001760 -0.000002039 27 6 -0.000000153 0.000000899 -0.000000843 28 6 0.000000161 -0.000001072 -0.000001802 29 6 -0.000000308 0.000001588 -0.000000539 30 6 -0.000000097 0.000000625 -0.000001039 31 6 -0.000000329 0.000001311 -0.000000748 32 1 0.000000193 -0.000001392 -0.000002171 33 1 0.000000292 -0.000001481 0.000001623 34 1 0.000000464 -0.000002566 0.000001096 35 1 -0.000000430 0.000002177 -0.000002721 36 1 -0.000000372 0.000001741 -0.000003046 37 1 -0.000000212 0.000000703 -0.000004437 38 1 -0.000000276 0.000001792 0.000001906 39 1 -0.000000584 0.000003375 0.000000780 40 1 0.000000190 -0.000001169 -0.000000194 41 1 -0.000000715 0.000004222 0.000000948 42 1 0.000000566 -0.000002861 0.000003759 43 1 0.000000706 -0.000004355 -0.000002320 44 1 -0.000000142 0.000001610 0.000006584 45 1 0.000000481 -0.000003092 -0.000002610 46 1 -0.000000291 0.000001667 -0.000000440 47 1 0.000000272 -0.000001856 -0.000002162 48 1 -0.000000511 0.000002942 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006584 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000024 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= -6.46D-11 DEPred=-2.75D-11 R= 2.34D+00 Trust test= 2.34D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00178 0.00324 0.00362 0.00513 0.00567 Eigenvalues --- 0.00783 0.00933 0.01180 0.01407 0.01491 Eigenvalues --- 0.01673 0.01834 0.01931 0.02094 0.02101 Eigenvalues --- 0.02150 0.02158 0.02174 0.02194 0.02198 Eigenvalues --- 0.02213 0.02216 0.02219 0.02225 0.02250 Eigenvalues --- 0.02258 0.02276 0.02288 0.02304 0.02465 Eigenvalues --- 0.02509 0.02569 0.02708 0.03173 0.03888 Eigenvalues --- 0.04927 0.05072 0.05347 0.05552 0.05611 Eigenvalues --- 0.05694 0.05978 0.06464 0.06551 0.06882 Eigenvalues --- 0.07615 0.08313 0.08422 0.09326 0.12518 Eigenvalues --- 0.14708 0.15210 0.15633 0.15934 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16016 Eigenvalues --- 0.16036 0.16079 0.16193 0.16356 0.17168 Eigenvalues --- 0.17534 0.19264 0.19889 0.21953 0.22276 Eigenvalues --- 0.22775 0.23015 0.23354 0.23906 0.24038 Eigenvalues --- 0.24221 0.24727 0.24753 0.25009 0.25100 Eigenvalues --- 0.25227 0.25564 0.25874 0.26565 0.27339 Eigenvalues --- 0.28056 0.28958 0.29403 0.30558 0.31872 Eigenvalues --- 0.32446 0.32863 0.33592 0.34512 0.34535 Eigenvalues --- 0.34559 0.34611 0.34704 0.34853 0.35063 Eigenvalues --- 0.35444 0.35489 0.35516 0.35568 0.35648 Eigenvalues --- 0.35732 0.35761 0.36014 0.36082 0.36233 Eigenvalues --- 0.36439 0.40327 0.41384 0.41982 0.42691 Eigenvalues --- 0.43129 0.43522 0.44402 0.45681 0.46267 Eigenvalues --- 0.46509 0.46850 0.47506 0.47624 0.47815 Eigenvalues --- 0.47936 0.48924 0.49532 0.50126 0.51862 Eigenvalues --- 0.52731 0.53692 0.54775 0.56369 0.61012 Eigenvalues --- 0.64927 0.65874 1.28804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.24708369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68356 0.31644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 -0.00000 0.00000 0.00000 1.87493 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 -0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20545 0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 -0.00000 0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 -0.00000 0.00000 0.00000 -0.75743 D7 1.35575 0.00000 -0.00000 0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 -0.00000 0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 0.00000 0.00000 -0.00000 0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 -0.00000 0.00000 0.00000 1.97338 D14 -2.22345 -0.00000 -0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 -0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 -0.00000 0.00000 -2.99199 D34 -0.82031 -0.00000 0.00000 -0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 -0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 0.00000 0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00000 -0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 -0.00000 0.00000 -1.22227 D65 -2.17096 0.00000 0.00000 -0.00000 0.00000 -2.17095 D66 0.95996 -0.00000 0.00000 -0.00000 0.00000 0.95996 D67 -0.10475 0.00000 0.00000 -0.00000 0.00000 -0.10475 D68 3.02617 -0.00000 0.00000 -0.00000 0.00000 3.02617 D69 -0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 -0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92631 0.00000 0.00001 0.00000 0.00001 -2.92630 D90 0.21691 0.00000 0.00001 0.00000 0.00001 0.21692 D91 0.22995 0.00000 0.00001 0.00000 0.00002 0.22996 D92 -2.91002 0.00000 0.00001 0.00000 0.00002 -2.91000 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.836334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701264 2.596199 2 9 0 -3.549683 -0.999958 1.766491 3 9 0 -6.991854 -0.956896 -1.399018 4 8 0 -0.814831 0.236523 -1.265611 5 7 0 -2.119243 2.019137 0.700689 6 7 0 1.555787 -1.052666 0.249856 7 7 0 -1.848966 2.725770 -0.421579 8 7 0 -3.658819 3.572153 0.623475 9 7 0 8.633203 0.990233 -1.670500 10 6 0 -1.514160 -0.222352 -0.134561 11 6 0 -0.878709 -1.580827 0.288849 12 6 0 -1.367237 0.817530 1.004058 13 6 0 -2.998765 -0.433027 -0.467693 14 6 0 -0.818960 -2.561851 -0.886513 15 6 0 0.489515 -1.408362 0.897827 16 6 0 -3.943041 -0.806165 0.487319 17 6 0 -3.470917 -0.247433 -1.767011 18 6 0 2.659047 -0.984248 1.074821 19 6 0 -5.286132 -0.988491 0.208126 20 6 0 -4.810071 -0.419745 -2.100281 21 6 0 -3.203848 2.529766 1.300510 22 6 0 2.417615 -1.300345 2.383224 23 6 0 -5.695389 -0.787371 -1.100676 24 6 0 3.954101 -0.573981 0.498417 25 6 0 -2.799304 3.644591 -0.421990 26 6 0 5.152287 -0.726599 1.207326 27 6 0 3.990545 -0.017009 -0.785811 28 6 0 6.357724 -0.323922 0.655566 29 6 0 5.190583 0.387170 -1.349145 30 6 0 6.379792 0.236082 -0.627263 31 6 0 7.625996 0.652875 -1.204334 32 1 0 -1.530184 -1.997608 1.061718 33 1 0 -0.313094 1.081631 1.107597 34 1 0 -1.735287 0.429389 1.952633 35 1 0 -0.160356 -2.178883 -1.666807 36 1 0 -1.815122 -2.714657 -1.308421 37 1 0 -0.436394 -3.527058 -0.546635 38 1 0 -1.012756 1.183320 -1.366075 39 1 0 -2.758122 0.033443 -2.532433 40 1 0 -5.983029 -1.275010 0.985248 41 1 0 -5.163973 -0.273237 -3.113408 42 1 0 -3.613208 2.120656 2.212735 43 1 0 3.102533 -1.307168 3.218085 44 1 0 -2.866918 4.390554 -1.200614 45 1 0 5.152793 -1.174227 2.194872 46 1 0 3.064265 0.097163 -1.336136 47 1 0 7.280725 -0.446880 1.210475 48 1 0 5.210246 0.820073 -2.342828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599872 4.266373 6.292666 0.000000 5 N 5.073746 3.506711 6.083410 2.957285 0.000000 6 N 2.560113 5.326236 8.705752 3.094912 4.810933 7 N 5.960629 4.643397 6.400524 2.824566 1.353465 8 N 7.159256 4.714085 5.975942 4.773190 2.188177 9 N 9.348027 12.813917 15.748251 9.486694 11.058765 10 C 3.851060 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107240 6.372498 2.392318 3.829919 12 C 3.663067 2.940686 6.368647 2.407097 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855133 14 C 3.920864 4.115190 6.398684 2.823939 5.019502 15 C 1.745041 4.151686 7.839018 3.014537 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369584 17 C 6.251327 3.613604 3.610506 2.745980 3.613019 18 C 2.534341 6.247157 9.962956 4.362996 5.656178 19 C 6.542593 2.333214 2.343800 4.864678 4.395182 20 C 7.400049 4.108181 2.353821 4.133921 4.586299 21 C 5.942895 3.577106 5.813195 4.189432 1.340483 22 C 1.715558 6.006599 10.146990 5.111229 5.867960 23 C 7.497709 3.587463 1.341106 4.989530 4.889808 24 C 3.981609 7.622089 11.115790 5.148925 6.606866 25 C 7.097828 5.188868 6.301249 4.032959 2.089257 26 C 4.705625 8.724200 12.422810 6.530660 7.789152 27 C 4.968941 8.020939 11.039587 4.835920 6.609469 28 C 6.079612 9.992392 13.521583 7.446514 8.794938 29 C 6.287201 9.382087 12.256458 6.007885 7.765224 30 C 6.759435 10.288456 13.446922 7.222887 8.785006 31 C 8.190470 11.681329 14.707508 8.451311 10.023246 32 H 2.775271 2.360167 6.080143 3.304472 4.075730 33 H 3.334498 3.904185 7.419201 2.568670 2.075251 34 H 3.346097 2.317264 6.386457 3.352839 2.059632 35 H 4.387974 4.966380 6.945093 2.534459 5.202465 36 H 4.787572 3.924791 5.467767 3.116389 5.151487 37 H 3.827530 4.629185 7.092697 3.850284 5.928581 38 H 5.212918 4.584285 6.350686 0.972467 2.488859 39 H 6.458473 4.491685 4.493316 2.328617 3.847626 40 H 6.949004 2.570441 2.608380 5.836211 5.085393 41 H 8.352869 5.191095 2.597628 4.752814 5.391910 42 H 5.822988 3.152998 5.825060 4.845592 2.128032 43 H 2.452441 6.815679 11.105718 6.150793 6.683452 44 H 8.043873 6.190921 6.756454 4.633709 3.130110 45 H 4.439283 8.714755 12.667111 7.041143 8.081625 46 H 4.898207 7.387440 10.111405 3.882240 5.891638 47 H 6.780241 10.858766 14.518129 8.493296 9.731420 48 H 7.108250 9.845576 12.366876 6.148372 8.026341 6 7 8 9 10 6 N 0.000000 7 N 5.130278 0.000000 8 N 6.980020 2.254789 0.000000 9 N 7.612557 10.698026 12.768025 0.000000 10 C 3.203400 2.980923 4.424077 10.334334 0.000000 11 C 2.491434 4.471341 5.864657 10.046186 1.558374 12 C 3.551130 2.430202 3.603352 10.353352 1.548998 13 C 4.652179 3.361869 4.203307 11.780284 1.536037 14 C 3.034534 5.407034 6.926101 10.127948 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546990 16 C 5.509470 4.205450 4.389646 12.885850 2.574302 17 C 5.475756 3.644290 4.509875 12.167615 2.548415 18 C 1.379286 6.027074 7.802560 6.864831 4.411207 19 C 6.842347 5.099645 4.860055 14.184233 3.864217 20 C 6.815269 4.634701 4.967845 13.523845 3.842662 21 C 6.049117 2.199935 1.323611 12.300928 3.533925 22 C 2.314163 6.502325 7.985049 7.766142 4.791676 23 C 7.380642 5.253409 5.111337 14.449676 4.328429 24 C 2.458217 6.738719 8.669638 5.389338 5.515993 25 C 6.440685 1.321883 1.355364 11.802822 4.085029 26 C 3.736024 7.974316 9.821189 4.831787 6.818830 27 C 2.841344 6.461840 8.566268 4.832338 5.546897 28 C 4.873835 8.821033 10.747632 3.509329 7.912091 29 C 4.223941 7.475606 9.609749 3.509784 6.841076 30 C 5.069638 8.599611 10.652109 2.595178 7.922588 31 C 6.470778 9.730596 11.798734 1.159995 9.244073 32 H 3.327951 4.961058 5.978745 10.940140 2.140765 33 H 2.963724 2.720382 4.198923 9.368159 2.164691 34 H 3.990879 3.305023 3.917091 10.997601 2.197736 35 H 2.808399 5.334568 7.110489 9.347191 2.829943 36 H 4.068596 5.512339 6.830478 11.091655 2.771301 37 H 3.275026 6.411619 7.883653 10.194439 3.500352 38 H 3.769387 1.992604 4.082461 9.652693 1.934929 39 H 5.246958 3.539900 4.826333 11.463885 2.713423 40 H 7.577862 5.922489 5.387747 15.027261 4.725764 41 H 7.554749 5.218166 5.569274 13.929838 4.711396 42 H 6.375059 3.227743 2.152829 12.896975 3.924982 43 H 3.356721 7.350448 8.732449 7.730758 5.807832 44 H 7.161901 2.101101 2.150392 12.001490 4.923955 45 H 4.091004 8.430920 10.131235 5.633759 7.126050 46 H 2.472444 5.646754 7.817640 5.649995 4.744244 47 H 5.836496 9.802070 11.669226 3.492063 8.899975 48 H 4.856360 7.560115 9.748498 3.492509 7.154071 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837933 4.492072 17 C 3.567078 3.638466 1.394848 3.628316 4.912651 18 C 3.672788 4.411618 5.890163 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.861000 5.831816 20 C 4.744646 4.798007 2.438514 4.689437 6.168601 21 C 4.829773 2.528393 3.456405 6.032854 5.414050 22 C 3.915460 4.551110 6.182001 4.770534 2.436316 23 C 5.075506 5.073313 2.792492 5.193670 6.529371 24 C 4.941022 5.523460 7.021080 5.352735 3.585955 25 C 5.612395 3.475155 4.082749 6.531269 6.171757 26 C 6.160050 6.702973 8.326555 6.588483 4.722502 27 C 5.225902 5.710159 7.008903 5.442215 4.126464 28 C 7.353928 7.816610 9.424304 7.674056 5.972485 29 C 6.587286 6.980529 8.277385 6.710094 5.511158 30 C 7.538319 7.938246 9.403749 7.727721 6.302813 31 C 8.919026 9.261876 10.705483 9.041723 7.719918 32 H 1.093368 2.820440 2.635098 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072408 35 H 2.167554 4.191488 3.541532 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780720 3.754849 39 H 3.754689 3.880221 2.130412 3.633861 4.938890 40 H 5.160677 5.067999 3.424296 5.641548 6.474508 41 H 5.625712 5.706006 3.422495 5.392212 7.024275 42 H 4.987966 2.864162 3.752803 6.272084 5.569137 43 H 4.950313 5.421725 7.181568 5.813782 3.495954 44 H 6.467524 4.458264 4.880726 7.254566 7.021149 45 H 6.338553 6.920688 8.607352 6.861652 4.845957 46 H 4.582932 5.062968 6.147815 4.727786 3.726464 47 H 8.289246 8.742345 10.415582 8.629911 6.866056 48 H 7.054460 7.380036 8.513180 7.064672 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796716 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146546 6.839062 4.231706 4.779638 22 C 6.655570 7.280651 1.367525 8.010993 8.550832 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900562 7.769793 1.475712 9.254079 9.142633 25 C 4.684464 4.172289 7.311647 5.295924 4.835150 26 C 9.124129 9.134326 2.510018 10.489403 10.501572 27 C 8.073748 7.529227 2.484027 9.380214 8.907349 28 C 10.313420 10.123088 3.780479 11.671386 11.503197 29 C 9.392536 8.694764 3.763652 10.680782 10.061233 30 C 10.435011 9.928206 4.269689 11.759729 11.305438 31 C 11.782746 11.147584 5.704849 13.092447 12.514352 32 H 2.751609 3.851138 4.310072 3.981718 4.821364 33 H 4.138240 4.472318 3.619744 5.461278 5.724283 34 H 2.923682 4.160078 4.698840 4.202640 5.157658 35 H 4.564353 3.834104 4.110073 5.586232 4.990222 36 H 3.375658 3.006519 5.356524 4.162628 3.855306 37 H 4.557290 4.631802 4.321661 5.525753 5.585541 38 H 3.997460 2.872344 4.913091 5.045455 4.186703 39 H 3.350802 1.082976 6.587388 3.865986 2.145375 40 H 2.151581 3.865431 8.647429 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413522 4.633192 7.090589 4.060040 5.146671 43 H 7.572859 8.317720 2.212360 8.918021 9.575064 44 H 5.568936 4.711321 8.037561 6.063932 5.265380 45 H 9.262041 9.535399 2.740324 10.627926 10.875488 46 H 7.296803 6.558430 2.673268 8.561105 7.928196 47 H 11.252776 11.158092 4.654791 12.618397 12.535917 48 H 9.717872 8.765484 4.630823 10.952270 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887878 0.000000 23 C 4.793419 8.844294 0.000000 24 C 7.843011 2.537890 9.783419 0.000000 25 C 2.091290 7.716078 5.337622 8.015733 0.000000 26 C 8.968700 3.031559 11.090655 1.400533 9.218989 27 C 7.911895 3.763488 9.721621 1.400282 7.722805 28 C 9.999158 4.411651 12.189205 2.421700 10.037997 29 C 9.059683 4.946477 10.951971 2.422021 8.678059 30 C 10.041088 5.207925 12.127719 2.794161 9.793665 31 C 11.273086 6.619129 13.399416 4.229344 10.874249 32 H 4.832731 4.221098 4.846602 5.693979 5.970466 33 H 3.238946 3.841588 6.110543 4.617478 3.884539 34 H 2.644526 4.519290 5.146417 5.957401 4.136241 35 H 6.343436 4.880626 5.735277 4.918603 6.513560 36 H 6.019888 5.791769 4.337518 6.413352 6.495723 37 H 6.910562 4.657004 5.955660 5.393444 7.551916 38 H 3.704656 5.656260 5.087348 5.588748 3.184479 39 H 4.595840 7.261606 3.369154 7.389786 4.182829 40 H 4.722240 8.516208 2.161390 9.973715 6.026516 41 H 5.584047 9.420636 2.144255 9.811982 5.308933 42 H 1.080325 6.935643 4.875529 8.213654 3.150650 43 H 7.626900 1.079885 9.814546 2.942673 8.520666 44 H 3.135550 8.553158 5.900944 8.605790 1.080411 45 H 9.184383 2.744554 11.344309 2.162202 9.659442 46 H 7.222098 4.025521 8.807348 2.146585 6.913852 47 H 10.899303 5.074799 13.184722 3.404352 11.000549 48 H 9.327053 5.884770 11.093227 3.404991 8.707491 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149357 8.073741 7.527825 8.391052 33 H 5.757606 4.828386 6.832256 6.066986 6.965587 34 H 7.023565 6.362665 8.230839 7.672758 8.517496 35 H 6.212402 4.762334 7.163774 5.942902 7.048847 36 H 7.669821 6.423099 8.738895 7.661782 8.736559 37 H 6.492480 5.654683 7.606932 6.901310 7.786406 38 H 6.948232 5.177887 7.789916 6.254243 7.489517 39 H 8.782825 6.971207 9.663834 8.044079 9.336605 40 H 11.151024 10.207418 12.381739 11.535244 12.558779 41 H 11.193725 9.449262 12.122592 10.524523 11.819426 42 H 9.271009 8.448547 10.383652 9.653948 10.558279 43 H 2.929454 4.299332 4.257881 5.300030 5.282873 44 H 9.812801 8.162320 10.524529 8.998471 10.153325 45 H 1.084260 3.402124 2.131747 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279976 3.311363 0.000000 34 H 9.881802 2.593475 1.778241 0.000000 35 H 8.298193 3.058453 4.283876 4.731156 0.000000 36 H 10.024261 2.492571 4.743947 4.530549 1.775879 37 H 9.105303 2.474347 4.898132 4.856639 1.774418 38 H 8.656533 4.034875 2.572727 3.479122 3.481585 39 H 10.487013 4.307078 4.508512 4.617226 3.520238 40 H 13.918210 4.511743 6.141408 4.678046 6.461726 41 H 12.964781 5.797375 6.571421 6.157462 5.546199 42 H 11.838515 4.756462 3.632032 2.540595 6.742334 43 H 6.622784 5.156423 4.671940 5.293534 5.938728 44 H 11.138739 6.907505 4.774812 5.187907 7.120415 45 H 4.583627 6.828190 6.012236 7.076434 6.644655 46 H 4.597344 5.589878 4.283405 5.827699 3.960796 47 H 2.675813 8.947570 7.746807 9.088847 8.163840 48 H 2.675813 8.060004 6.517754 8.175821 6.188223 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815739 0.000000 39 H 3.152698 4.691586 2.393514 0.000000 40 H 4.970408 6.179284 6.022933 4.948349 0.000000 41 H 4.520322 6.286945 4.733639 2.493933 4.298068 42 H 6.245951 7.042936 4.522038 5.253974 4.318949 43 H 6.830345 5.623613 6.644746 8.319433 9.355962 44 H 7.183448 8.308052 3.708321 4.557412 6.825449 45 H 7.949706 6.655124 7.500157 9.294538 11.201780 46 H 5.631654 5.100285 4.219329 5.944357 9.440615 47 H 9.706807 8.492871 8.836175 10.724669 13.291490 48 H 7.932220 7.349041 6.309654 8.009345 11.864015 41 42 43 44 45 41 H 0.000000 42 H 6.041804 0.000000 43 H 10.463839 7.606700 0.000000 44 H 5.539512 4.166573 9.360731 0.000000 45 H 11.637236 9.364793 2.295256 10.334983 0.000000 46 H 8.426137 7.828005 4.765977 7.323285 4.294927 47 H 13.175607 11.237195 4.714646 11.497338 2.454826 48 H 10.460092 10.014889 6.315961 8.904693 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9239517865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8818350813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3310 2998. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1608 721. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000560 -0.000003454 -0.000002293 2 9 0.000000389 -0.000002270 -0.000000354 3 9 -0.000000318 0.000002012 0.000000474 4 8 -0.000000293 0.000001623 0.000000642 5 7 0.000000226 -0.000000893 0.000003330 6 7 -0.000000074 -0.000000437 -0.000001632 7 7 -0.000000032 0.000000562 0.000004158 8 7 0.000000239 -0.000000801 0.000005685 9 7 -0.000000310 0.000001938 -0.000000585 10 6 -0.000000004 0.000000165 0.000000160 11 6 0.000000026 -0.000000380 -0.000001766 12 6 0.000000276 -0.000001333 0.000001538 13 6 -0.000000100 0.000000664 0.000000210 14 6 -0.000000267 0.000001165 -0.000003087 15 6 0.000000257 -0.000001197 -0.000001904 16 6 0.000000071 -0.000000565 -0.000000088 17 6 -0.000000376 0.000002394 0.000000633 18 6 0.000000165 -0.000001510 -0.000001821 19 6 0.000000053 -0.000000164 0.000000048 20 6 -0.000000499 0.000002870 0.000000675 21 6 0.000000385 -0.000001659 0.000004162 22 6 0.000000517 -0.000003294 -0.000002079 23 6 -0.000000299 0.000001572 0.000000376 24 6 0.000000151 -0.000000798 -0.000001535 25 6 0.000000009 0.000000682 0.000005560 26 6 0.000000334 -0.000001749 -0.000001990 27 6 -0.000000165 0.000000899 -0.000000913 28 6 0.000000135 -0.000000999 -0.000001871 29 6 -0.000000154 0.000001555 -0.000000522 30 6 -0.000000048 0.000000649 -0.000001088 31 6 -0.000000467 0.000001270 -0.000000673 32 1 0.000000199 -0.000001394 -0.000002170 33 1 0.000000293 -0.000001488 0.000001622 34 1 0.000000476 -0.000002550 0.000001074 35 1 -0.000000440 0.000002169 -0.000002716 36 1 -0.000000367 0.000001742 -0.000003049 37 1 -0.000000217 0.000000702 -0.000004440 38 1 -0.000000278 0.000001795 0.000001905 39 1 -0.000000575 0.000003396 0.000000793 40 1 0.000000197 -0.000001173 -0.000000194 41 1 -0.000000718 0.000004228 0.000000943 42 1 0.000000587 -0.000002850 0.000003719 43 1 0.000000722 -0.000004368 -0.000002314 44 1 -0.000000143 0.000001643 0.000006571 45 1 0.000000465 -0.000003041 -0.000002597 46 1 -0.000000317 0.000001610 -0.000000470 47 1 0.000000251 -0.000001806 -0.000002130 48 1 -0.000000523 0.000002870 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006571 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000054 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 DE= 6.82D-12 DEPred=-4.84D-12 R=-1.41D+00 Trust test=-1.41D+00 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00324 0.00342 0.00550 0.00588 Eigenvalues --- 0.00801 0.00922 0.01216 0.01402 0.01488 Eigenvalues --- 0.01673 0.01835 0.01930 0.02091 0.02101 Eigenvalues --- 0.02151 0.02159 0.02173 0.02193 0.02198 Eigenvalues --- 0.02213 0.02215 0.02218 0.02230 0.02251 Eigenvalues --- 0.02259 0.02277 0.02288 0.02307 0.02467 Eigenvalues --- 0.02508 0.02565 0.02711 0.03127 0.03890 Eigenvalues --- 0.04928 0.05106 0.05310 0.05547 0.05612 Eigenvalues --- 0.05694 0.05947 0.06448 0.06533 0.06919 Eigenvalues --- 0.07609 0.08324 0.08473 0.09320 0.12533 Eigenvalues --- 0.14660 0.15297 0.15681 0.15935 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16022 Eigenvalues --- 0.16041 0.16074 0.16217 0.16373 0.17162 Eigenvalues --- 0.17579 0.19213 0.19818 0.21957 0.22241 Eigenvalues --- 0.22758 0.22936 0.23344 0.23914 0.24064 Eigenvalues --- 0.24253 0.24713 0.24773 0.25000 0.25113 Eigenvalues --- 0.25234 0.25568 0.25852 0.26604 0.27266 Eigenvalues --- 0.28085 0.28942 0.29399 0.30631 0.31859 Eigenvalues --- 0.32423 0.32893 0.33594 0.34511 0.34535 Eigenvalues --- 0.34559 0.34622 0.34730 0.34872 0.35042 Eigenvalues --- 0.35445 0.35489 0.35516 0.35574 0.35645 Eigenvalues --- 0.35730 0.35777 0.36013 0.36096 0.36220 Eigenvalues --- 0.36454 0.40231 0.41356 0.41997 0.42708 Eigenvalues --- 0.43082 0.43532 0.44292 0.45658 0.46392 Eigenvalues --- 0.46586 0.46861 0.47553 0.47622 0.47826 Eigenvalues --- 0.47960 0.48841 0.49521 0.50099 0.52025 Eigenvalues --- 0.52729 0.53702 0.54792 0.56375 0.61096 Eigenvalues --- 0.65102 0.65991 1.28945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.76899347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27607 0.72393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87493 0.00000 -0.00000 0.00000 0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 0.00000 -0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 -0.00000 0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02795 D11 1.05841 0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 -0.00000 -0.00000 -0.00000 1.97337 D14 -2.22345 0.00000 -0.00000 -0.00000 -0.00000 -2.22345 D15 -0.16033 -0.00000 -0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13798 -0.00000 -0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92119 D31 1.25051 0.00000 -0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 0.00000 1.20381 D48 -3.07155 -0.00000 0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00000 0.06359 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 0.00000 0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.92999 D64 -1.22227 -0.00000 -0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 -0.00000 -0.00000 -0.00000 -0.00000 -2.17096 D66 0.95996 -0.00000 -0.00000 -0.00000 -0.00000 0.95996 D67 -0.10475 -0.00000 -0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92630 -0.00000 -0.00001 0.00000 -0.00001 -2.92631 D90 0.21692 -0.00000 -0.00001 0.00000 -0.00001 0.21691 D91 0.22996 -0.00000 -0.00001 0.00000 -0.00001 0.22995 D92 -2.91000 -0.00000 -0.00001 0.00000 -0.00001 -2.91001 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D97 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.088963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701258 2.596200 2 9 0 -3.549685 -0.999964 1.766488 3 9 0 -6.991851 -0.956898 -1.399025 4 8 0 -0.814831 0.236529 -1.265607 5 7 0 -2.119248 2.019137 0.700695 6 7 0 1.555788 -1.052665 0.249856 7 7 0 -1.848969 2.725774 -0.421571 8 7 0 -3.658827 3.572150 0.623481 9 7 0 8.633206 0.990220 -1.670507 10 6 0 -1.514161 -0.222350 -0.134558 11 6 0 -0.878708 -1.580825 0.288849 12 6 0 -1.367241 0.817530 1.004062 13 6 0 -2.998764 -0.433026 -0.467693 14 6 0 -0.818958 -2.561847 -0.886514 15 6 0 0.489516 -1.408359 0.897828 16 6 0 -3.943042 -0.806168 0.487316 17 6 0 -3.470915 -0.247429 -1.767012 18 6 0 2.659048 -0.984246 1.074821 19 6 0 -5.286132 -0.988495 0.208121 20 6 0 -4.810069 -0.419742 -2.100284 21 6 0 -3.203855 2.529762 1.300514 22 6 0 2.417616 -1.300339 2.383224 23 6 0 -5.695387 -0.787372 -1.100681 24 6 0 3.954102 -0.573981 0.498416 25 6 0 -2.799309 3.644593 -0.421981 26 6 0 5.152287 -0.726588 1.207329 27 6 0 3.990548 -0.017022 -0.785818 28 6 0 6.357725 -0.323915 0.655568 29 6 0 5.190587 0.387152 -1.349153 30 6 0 6.379794 0.236076 -0.627266 31 6 0 7.625998 0.652865 -1.204340 32 1 0 -1.530183 -1.997608 1.061718 33 1 0 -0.313098 1.081632 1.107604 34 1 0 -1.735292 0.429387 1.952637 35 1 0 -0.160354 -2.178876 -1.666807 36 1 0 -1.815120 -2.714654 -1.308423 37 1 0 -0.436390 -3.527054 -0.546637 38 1 0 -1.012756 1.183326 -1.366069 39 1 0 -2.758119 0.033450 -2.532432 40 1 0 -5.983030 -1.275017 0.985241 41 1 0 -5.163969 -0.273232 -3.113412 42 1 0 -3.613217 2.120648 2.212737 43 1 0 3.102533 -1.307162 3.218085 44 1 0 -2.866922 4.390558 -1.200603 45 1 0 5.152792 -1.174205 2.194881 46 1 0 3.064270 0.097141 -1.336146 47 1 0 7.280725 -0.446864 1.210481 48 1 0 5.210251 0.820045 -2.342841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599869 4.266373 6.292666 0.000000 5 N 5.073742 3.506713 6.083410 2.957286 0.000000 6 N 2.560113 5.326238 8.705752 3.094912 4.810936 7 N 5.960625 4.643399 6.400525 2.824567 1.353465 8 N 7.159253 4.714086 5.975940 4.773190 2.188177 9 N 9.348027 12.813922 15.748250 9.486696 11.058776 10 C 3.851058 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107240 6.372498 2.392318 3.829919 12 C 3.663064 2.940687 6.368647 2.407097 1.449622 13 C 5.014812 2.369916 4.133590 2.419615 2.855133 14 C 3.920865 4.115188 6.398682 2.823939 5.019502 15 C 1.745041 4.151687 7.839018 3.014536 4.311871 16 C 5.234255 1.352246 3.588348 3.734388 3.369585 17 C 6.251327 3.613604 3.610506 2.745979 3.613018 18 C 2.534341 6.247160 9.962957 4.362995 5.656181 19 C 6.542594 2.333214 2.343800 4.864678 4.395183 20 C 7.400049 4.108181 2.353821 4.133921 4.586298 21 C 5.942892 3.577106 5.813193 4.189431 1.340483 22 C 1.715558 6.006602 10.146991 5.111227 5.867960 23 C 7.497710 3.587463 1.341106 4.989529 4.889808 24 C 3.981610 7.622092 11.115790 5.148924 6.606872 25 C 7.097824 5.188869 6.301249 4.032959 2.089257 26 C 4.705625 8.724203 12.422810 6.530659 7.789152 27 C 4.968942 8.020945 11.039587 4.835923 6.609483 28 C 6.079612 9.992395 13.521583 7.446514 8.794941 29 C 6.287202 9.382093 12.256458 6.007888 7.765239 30 C 6.759436 10.288460 13.446921 7.222888 8.785016 31 C 8.190470 11.681334 14.707507 8.451313 10.023257 32 H 2.775271 2.360166 6.080144 3.304472 4.075729 33 H 3.334493 3.904186 7.419201 2.568670 2.075251 34 H 3.346095 2.317265 6.386457 3.352840 2.059632 35 H 4.387976 4.966379 6.945091 2.534459 5.202465 36 H 4.787573 3.924787 5.467766 3.116390 5.151487 37 H 3.827533 4.629184 7.092696 3.850284 5.928582 38 H 5.212914 4.584286 6.350686 0.972467 2.488859 39 H 6.458472 4.491685 4.493316 2.328617 3.847625 40 H 6.949006 2.570441 2.608380 5.836211 5.085393 41 H 8.352869 5.191095 2.597628 4.752814 5.391910 42 H 5.822986 3.152998 5.825056 4.845591 2.128032 43 H 2.452441 6.815682 11.105719 6.150790 6.683451 44 H 8.043869 6.190922 6.756455 4.633710 3.130110 45 H 4.439283 8.714757 12.667112 7.041141 8.081620 46 H 4.898208 7.387447 10.111405 3.882245 5.891659 47 H 6.780241 10.858768 14.518129 8.493295 9.731419 48 H 7.108251 9.845583 12.366875 6.148376 8.026362 6 7 8 9 10 6 N 0.000000 7 N 5.130281 0.000000 8 N 6.980023 2.254789 0.000000 9 N 7.612556 10.698036 12.768040 0.000000 10 C 3.203402 2.980924 4.424076 10.334337 0.000000 11 C 2.491434 4.471341 5.864657 10.046186 1.558374 12 C 3.551135 2.430202 3.603352 10.353361 1.548998 13 C 4.652180 3.361870 4.203306 11.780286 1.536037 14 C 3.034533 5.407035 6.926100 10.127943 2.553819 15 C 1.297429 4.929541 6.487641 8.869566 2.546990 16 C 5.509472 4.205452 4.389646 12.885853 2.574302 17 C 5.475756 3.644291 4.509873 12.167614 2.548415 18 C 1.379286 6.027076 7.802563 6.864831 4.411207 19 C 6.842348 5.099646 4.860055 14.184235 3.864217 20 C 6.815268 4.634702 4.967842 13.523843 3.842662 21 C 6.049122 2.199935 1.323611 12.300942 3.533924 22 C 2.314163 6.502323 7.985049 7.766142 4.791676 23 C 7.380642 5.253410 5.111335 14.449676 4.328429 24 C 2.458217 6.738723 8.669645 5.389338 5.515995 25 C 6.440688 1.321883 1.355364 11.802835 4.085029 26 C 3.736025 7.974315 9.821189 4.831787 6.818830 27 C 2.841343 6.461855 8.566284 4.832337 5.546902 28 C 4.873836 8.821034 10.747635 3.509329 7.912092 29 C 4.223940 7.475621 9.609768 3.509784 6.841080 30 C 5.069638 8.599619 10.652121 2.595178 7.922590 31 C 6.470778 9.730605 11.798748 1.159995 9.244076 32 H 3.327951 4.961058 5.978744 10.940139 2.140765 33 H 2.963729 2.720382 4.198924 9.368170 2.164691 34 H 3.990883 3.305023 3.917092 10.997611 2.197736 35 H 2.808397 5.334569 7.110488 9.347186 2.829942 36 H 4.068594 5.512341 6.830477 11.091651 2.771301 37 H 3.275024 6.411620 7.883653 10.194431 3.500352 38 H 3.769388 1.992605 4.082461 9.652697 1.934929 39 H 5.246957 3.539901 4.826330 11.463883 2.713423 40 H 7.577863 5.922491 5.387747 15.027263 4.725764 41 H 7.554748 5.218167 5.569271 13.929836 4.711396 42 H 6.375064 3.227743 2.152829 12.896990 3.924981 43 H 3.356721 7.350445 8.732449 7.730760 5.807831 44 H 7.161904 2.101101 2.150392 12.001503 4.923955 45 H 4.091006 8.430913 10.131230 5.633759 7.126049 46 H 2.472442 5.646775 7.817663 5.649995 4.744251 47 H 5.836497 9.802068 11.669226 3.492064 8.899975 48 H 4.856358 7.560136 9.748523 3.492509 7.154076 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837931 4.492073 17 C 3.567078 3.638466 1.394848 3.628316 4.912651 18 C 3.672788 4.411621 5.890164 4.293272 2.217671 19 C 4.447781 4.387819 2.448943 4.860998 5.831817 20 C 4.744647 4.798007 2.438514 4.689436 6.168601 21 C 4.829772 2.528393 3.456404 6.032852 5.414051 22 C 3.915460 4.551109 6.182001 4.770535 2.436316 23 C 5.075506 5.073313 2.792492 5.193668 6.529372 24 C 4.941022 5.523466 7.021081 5.352733 3.585955 25 C 5.612395 3.475155 4.082750 6.531269 6.171757 26 C 6.160051 6.702974 8.326555 6.588484 4.722503 27 C 5.225901 5.710171 7.008905 5.442208 4.126464 28 C 7.353928 7.816613 9.424304 7.674056 5.972486 29 C 6.587285 6.980541 8.277387 6.710087 5.511157 30 C 7.538318 7.938254 9.403750 7.727718 6.302813 31 C 8.919025 9.261885 10.705484 9.041719 7.719918 32 H 1.093368 2.820439 2.635099 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184178 2.624548 34 H 2.746429 1.088995 2.863235 4.224680 3.072410 35 H 2.167554 4.191488 3.541531 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447506 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780721 3.754847 39 H 3.754690 3.880221 2.130412 3.633862 4.938889 40 H 5.160677 5.067999 3.424296 5.641545 6.474509 41 H 5.625712 5.706005 3.422495 5.392212 7.024275 42 H 4.987965 2.864162 3.752801 6.272082 5.569138 43 H 4.950313 5.421725 7.181568 5.813783 3.495954 44 H 6.467525 4.458264 4.880727 7.254567 7.021148 45 H 6.338555 6.920685 8.607352 6.861657 4.845958 46 H 4.582930 5.062986 6.147818 4.727774 3.726463 47 H 8.289247 8.742346 10.415582 8.629914 6.866057 48 H 7.054459 7.380052 8.513184 7.064662 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630570 6.796716 0.000000 19 C 1.383866 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512280 4.146544 6.839065 4.231705 4.779636 22 C 6.655572 7.280650 1.367525 8.010995 8.550831 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900564 7.769792 1.475712 9.254081 9.142632 25 C 4.684465 4.172289 7.311649 5.295925 4.835150 26 C 9.124130 9.134326 2.510018 10.489404 10.501571 27 C 8.073752 7.529227 2.484027 9.380216 8.907349 28 C 10.313422 10.123087 3.780479 11.671387 11.503196 29 C 9.392540 8.694764 3.763652 10.680784 10.061232 30 C 10.435013 9.928205 4.269689 11.759731 11.305437 31 C 11.782748 11.147583 5.704849 13.092449 12.514351 32 H 2.751609 3.851139 4.310073 3.981719 4.821366 33 H 4.138241 4.472318 3.619748 5.461278 5.724283 34 H 2.923682 4.160078 4.698844 4.202640 5.157658 35 H 4.564351 3.834102 4.110073 5.586229 4.990220 36 H 3.375655 3.006519 5.356523 4.162625 3.855306 37 H 4.557289 4.631802 4.321659 5.525752 5.585541 38 H 3.997461 2.872343 4.913090 5.045455 4.186703 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865431 8.647431 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413519 4.633189 7.090594 4.060037 5.146667 43 H 7.572861 8.317719 2.212360 8.918023 9.575064 44 H 5.568937 4.711321 8.037562 6.063933 5.265380 45 H 9.262041 9.535398 2.740324 10.627926 10.875488 46 H 7.296807 6.558430 2.673269 8.561108 7.928195 47 H 11.252777 11.158091 4.654791 12.618398 12.535916 48 H 9.717876 8.765484 4.630823 10.952272 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887879 0.000000 23 C 4.793417 8.844295 0.000000 24 C 7.843018 2.537891 9.783419 0.000000 25 C 2.091290 7.716076 5.337623 8.015738 0.000000 26 C 8.968702 3.031559 11.090656 1.400533 9.218988 27 C 7.911911 3.763489 9.721621 1.400282 7.722821 28 C 9.999162 4.411651 12.189205 2.421701 10.037999 29 C 9.059701 4.946478 10.951972 2.422021 8.678076 30 C 10.041099 5.207925 12.127719 2.794161 9.793675 31 C 11.273099 6.619129 13.399416 4.229344 10.874261 32 H 4.832730 4.221099 4.846604 5.693979 5.970466 33 H 3.238946 3.841587 6.110543 4.617484 3.884539 34 H 2.644526 4.519292 5.146417 5.957408 4.136241 35 H 6.343435 4.880626 5.735274 4.918601 6.513560 36 H 6.019886 5.791769 4.337516 6.413351 6.495723 37 H 6.910561 4.657005 5.955659 5.393440 7.551916 38 H 3.704656 5.656257 5.087348 5.588749 3.184479 39 H 4.595838 7.261604 3.369154 7.389785 4.182829 40 H 4.722239 8.516210 2.161390 9.973717 6.026517 41 H 5.584045 9.420635 2.144255 9.811980 5.308933 42 H 1.080325 6.935645 4.875526 8.213662 3.150650 43 H 7.626900 1.079885 9.814547 2.942673 8.520663 44 H 3.135550 8.553155 5.900945 8.605794 1.080411 45 H 9.184379 2.744553 11.344309 2.162202 9.659435 46 H 7.222120 4.025522 8.807349 2.146585 6.913875 47 H 10.899304 5.074798 13.184722 3.404352 11.000547 48 H 9.327076 5.884772 11.093227 3.404991 8.707515 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803830 6.149356 8.073741 7.527824 8.391052 33 H 5.757607 4.828401 6.832260 6.067002 6.965597 34 H 7.023568 6.362677 8.230843 7.672770 8.517505 35 H 6.212404 4.762326 7.163775 5.942894 7.048843 36 H 7.669822 6.423092 8.738895 7.661775 8.736555 37 H 6.492482 5.654672 7.606931 6.901299 7.786400 38 H 6.948230 5.177893 7.789915 6.254250 7.489520 39 H 8.782824 6.971206 9.663833 8.044078 9.336604 40 H 11.151026 10.207421 12.381741 11.535247 12.558782 41 H 11.193724 9.449260 12.122590 10.524521 11.819424 42 H 9.271012 8.448563 10.383658 9.653965 10.558291 43 H 2.929453 4.299334 4.257880 5.300032 5.282874 44 H 9.812799 8.162335 10.524530 8.998488 10.153335 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279986 3.311362 0.000000 34 H 9.881811 2.593474 1.778241 0.000000 35 H 8.298188 3.058453 4.283877 4.731156 0.000000 36 H 10.024257 2.492571 4.743948 4.530548 1.775879 37 H 9.105296 2.474347 4.898133 4.856639 1.774418 38 H 8.656537 4.034875 2.572727 3.479122 3.481585 39 H 10.487011 4.307079 4.508511 4.617226 3.520238 40 H 13.918212 4.511744 6.141408 4.678047 6.461723 41 H 12.964778 5.797377 6.571421 6.157462 5.546197 42 H 11.838529 4.756460 3.632033 2.540595 6.742332 43 H 6.622786 5.156423 4.671938 5.293535 5.938729 44 H 11.138750 6.907505 4.774812 5.187908 7.120416 45 H 4.583627 6.828191 6.012231 7.076431 6.644661 46 H 4.597344 5.589876 4.283427 5.827716 3.960782 47 H 2.675814 8.947571 7.746808 9.088849 8.163842 48 H 2.675812 8.060002 6.517774 8.175837 6.188211 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815739 0.000000 39 H 3.152700 4.691587 2.393514 0.000000 40 H 4.970404 6.179282 6.022933 4.948349 0.000000 41 H 4.520322 6.286945 4.733638 2.493933 4.298068 42 H 6.245948 7.042934 4.522038 5.253972 4.318946 43 H 6.830346 5.623614 6.644743 8.319431 9.355965 44 H 7.183449 8.308052 3.708322 4.557411 6.825450 45 H 7.949711 6.655132 7.500153 9.294537 11.201781 46 H 5.631643 5.100268 4.219340 5.944356 9.440619 47 H 9.706809 8.492874 8.836173 10.724667 13.291492 48 H 7.932210 7.349026 6.309665 8.009344 11.864019 41 42 43 44 45 41 H 0.000000 42 H 6.041800 0.000000 43 H 10.463839 7.606703 0.000000 44 H 5.539512 4.166573 9.360728 0.000000 45 H 11.637236 9.364790 2.295253 10.334975 0.000000 46 H 8.426135 7.828026 4.765979 7.323308 4.294927 47 H 13.175606 11.237198 4.714644 11.497335 2.454825 48 H 10.460089 10.014911 6.315963 8.904717 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237889815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816722773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3433 459. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000569 -0.000003497 -0.000002294 2 9 0.000000397 -0.000002256 -0.000000369 3 9 -0.000000324 0.000002017 0.000000478 4 8 -0.000000284 0.000001663 0.000000643 5 7 0.000000206 -0.000000887 0.000003254 6 7 0.000000013 -0.000000401 -0.000001637 7 7 -0.000000034 0.000000531 0.000004113 8 7 0.000000280 -0.000000760 0.000005720 9 7 -0.000000390 0.000001933 -0.000000537 10 6 -0.000000017 0.000000176 0.000000166 11 6 0.000000020 -0.000000371 -0.000001781 12 6 0.000000258 -0.000001331 0.000001524 13 6 -0.000000107 0.000000674 0.000000233 14 6 -0.000000266 0.000001166 -0.000003087 15 6 0.000000199 -0.000001224 -0.000001861 16 6 0.000000083 -0.000000565 -0.000000049 17 6 -0.000000390 0.000002384 0.000000605 18 6 0.000000219 -0.000001535 -0.000001802 19 6 0.000000032 -0.000000146 0.000000036 20 6 -0.000000489 0.000002864 0.000000674 21 6 0.000000391 -0.000001635 0.000004223 22 6 0.000000522 -0.000003256 -0.000002141 23 6 -0.000000294 0.000001575 0.000000374 24 6 0.000000135 -0.000000810 -0.000001544 25 6 0.000000003 0.000000595 0.000005550 26 6 0.000000251 -0.000001831 -0.000002044 27 6 -0.000000188 0.000000931 -0.000000802 28 6 0.000000142 -0.000001131 -0.000001754 29 6 -0.000000327 0.000001652 -0.000000566 30 6 -0.000000149 0.000000624 -0.000001030 31 6 -0.000000145 0.000001365 -0.000000832 32 1 0.000000197 -0.000001404 -0.000002162 33 1 0.000000296 -0.000001484 0.000001617 34 1 0.000000474 -0.000002557 0.000001080 35 1 -0.000000440 0.000002166 -0.000002714 36 1 -0.000000366 0.000001744 -0.000003044 37 1 -0.000000214 0.000000700 -0.000004436 38 1 -0.000000271 0.000001795 0.000001906 39 1 -0.000000582 0.000003375 0.000000790 40 1 0.000000196 -0.000001160 -0.000000189 41 1 -0.000000714 0.000004218 0.000000945 42 1 0.000000589 -0.000002842 0.000003742 43 1 0.000000709 -0.000004363 -0.000002323 44 1 -0.000000150 0.000001635 0.000006562 45 1 0.000000486 -0.000003102 -0.000002642 46 1 -0.000000306 0.000001672 -0.000000449 47 1 0.000000291 -0.000001863 -0.000002158 48 1 -0.000000510 0.000002955 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006562 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000059 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= 3.27D-11 DEPred=-1.09D-11 R=-3.01D+00 Trust test=-3.01D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00153 0.00318 0.00379 0.00478 0.00605 Eigenvalues --- 0.00786 0.00940 0.01164 0.01416 0.01497 Eigenvalues --- 0.01678 0.01840 0.01929 0.02095 0.02101 Eigenvalues --- 0.02149 0.02157 0.02170 0.02195 0.02198 Eigenvalues --- 0.02212 0.02216 0.02220 0.02229 0.02250 Eigenvalues --- 0.02259 0.02276 0.02288 0.02306 0.02465 Eigenvalues --- 0.02508 0.02570 0.02709 0.03232 0.03892 Eigenvalues --- 0.04930 0.05061 0.05354 0.05546 0.05611 Eigenvalues --- 0.05694 0.06014 0.06460 0.06559 0.06867 Eigenvalues --- 0.07606 0.08313 0.08432 0.09324 0.12475 Eigenvalues --- 0.14740 0.15135 0.15617 0.15937 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16014 Eigenvalues --- 0.16036 0.16077 0.16173 0.16354 0.17164 Eigenvalues --- 0.17520 0.19308 0.19991 0.21952 0.22290 Eigenvalues --- 0.22786 0.23049 0.23382 0.23895 0.24010 Eigenvalues --- 0.24228 0.24732 0.24782 0.25006 0.25070 Eigenvalues --- 0.25246 0.25581 0.25890 0.26531 0.27371 Eigenvalues --- 0.28068 0.28959 0.29412 0.30466 0.31853 Eigenvalues --- 0.32492 0.32786 0.33582 0.34504 0.34519 Eigenvalues --- 0.34538 0.34593 0.34677 0.34856 0.35081 Eigenvalues --- 0.35415 0.35489 0.35518 0.35566 0.35650 Eigenvalues --- 0.35731 0.35762 0.36003 0.36071 0.36221 Eigenvalues --- 0.36392 0.40377 0.41344 0.41999 0.42687 Eigenvalues --- 0.43111 0.43513 0.44481 0.45760 0.46191 Eigenvalues --- 0.46503 0.46850 0.47462 0.47625 0.47813 Eigenvalues --- 0.47927 0.48967 0.49591 0.50199 0.51866 Eigenvalues --- 0.52713 0.53697 0.54780 0.56353 0.60963 Eigenvalues --- 0.64875 0.65699 1.28713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.06985255D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45584 0.54416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 -0.00000 0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 -0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 -0.00000 -0.00000 -0.00000 -0.75743 D7 1.35575 0.00000 -0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 0.00000 -0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97337 0.00000 0.00000 0.00000 0.00000 1.97338 D14 -2.22345 0.00000 0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 -0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93665 0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 -0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99928 0.00000 0.00000 0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16520 -0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00000 -1.22227 D65 -2.17096 0.00000 0.00000 0.00000 0.00000 -2.17096 D66 0.95996 0.00000 0.00000 0.00000 0.00000 0.95996 D67 -0.10475 0.00000 0.00000 0.00000 0.00000 -0.10475 D68 3.02617 0.00000 0.00000 0.00000 0.00000 3.02617 D69 -0.00454 0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 -0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92631 0.00000 0.00000 -0.00000 0.00000 -2.92631 D90 0.21691 0.00000 0.00001 -0.00000 0.00000 0.21691 D91 0.22995 0.00000 0.00001 -0.00000 0.00000 0.22996 D92 -2.91001 0.00000 0.00001 -0.00000 0.00000 -2.91001 D93 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 -0.00000 0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.859107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701266 2.596198 2 9 0 -3.549683 -0.999955 1.766491 3 9 0 -6.991854 -0.956893 -1.399016 4 8 0 -0.814832 0.236522 -1.265612 5 7 0 -2.119242 2.019136 0.700690 6 7 0 1.555787 -1.052668 0.249854 7 7 0 -1.848968 2.725769 -0.421580 8 7 0 -3.658817 3.572154 0.623480 9 7 0 8.633203 0.990235 -1.670498 10 6 0 -1.514160 -0.222353 -0.134562 11 6 0 -0.878709 -1.580828 0.288847 12 6 0 -1.367236 0.817529 1.004057 13 6 0 -2.998765 -0.433027 -0.467693 14 6 0 -0.818960 -2.561851 -0.886516 15 6 0 0.489515 -1.408364 0.897826 16 6 0 -3.943041 -0.806163 0.487319 17 6 0 -3.470917 -0.247434 -1.767012 18 6 0 2.659046 -0.984250 1.074820 19 6 0 -5.286132 -0.988488 0.208127 20 6 0 -4.810072 -0.419745 -2.100281 21 6 0 -3.203845 2.529766 1.300513 22 6 0 2.417614 -1.300347 2.383223 23 6 0 -5.695390 -0.787369 -1.100675 24 6 0 3.954100 -0.573982 0.498417 25 6 0 -2.799305 3.644591 -0.421987 26 6 0 5.152286 -0.726593 1.207329 27 6 0 3.990546 -0.017015 -0.785814 28 6 0 6.357723 -0.323915 0.655569 29 6 0 5.190584 0.387163 -1.349147 30 6 0 6.379792 0.236083 -0.627262 31 6 0 7.625995 0.652877 -1.204332 32 1 0 -1.530185 -1.997610 1.061715 33 1 0 -0.313092 1.081630 1.107595 34 1 0 -1.735285 0.429388 1.952633 35 1 0 -0.160355 -2.178882 -1.666809 36 1 0 -1.815122 -2.714656 -1.308425 37 1 0 -0.436394 -3.527059 -0.546639 38 1 0 -1.012757 1.183319 -1.366077 39 1 0 -2.758122 0.033441 -2.532434 40 1 0 -5.983029 -1.275006 0.985249 41 1 0 -5.163973 -0.273238 -3.113408 42 1 0 -3.613203 2.120656 2.212740 43 1 0 3.102532 -1.307171 3.218084 44 1 0 -2.866921 4.390554 -1.200611 45 1 0 5.152791 -1.174216 2.194877 46 1 0 3.064267 0.097151 -1.336141 47 1 0 7.280723 -0.446868 1.210482 48 1 0 5.210247 0.820063 -2.342832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599872 4.266373 6.292666 0.000000 5 N 5.073745 3.506709 6.083409 2.957286 0.000000 6 N 2.560113 5.326236 8.705752 3.094913 4.810932 7 N 5.960630 4.643394 6.400521 2.824567 1.353465 8 N 7.159255 4.714082 5.975943 4.773192 2.188177 9 N 9.348027 12.813916 15.748252 9.486695 11.058763 10 C 3.851059 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107241 6.372498 2.392318 3.829919 12 C 3.663066 2.940686 6.368647 2.407097 1.449622 13 C 5.014812 2.369915 4.133590 2.419614 2.855133 14 C 3.920864 4.115193 6.398685 2.823938 5.019502 15 C 1.745041 4.151686 7.839018 3.014537 4.311871 16 C 5.234253 1.352246 3.588348 3.734388 3.369583 17 C 6.251326 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247157 9.962956 4.362996 5.656177 19 C 6.542592 2.333214 2.343800 4.864677 4.395181 20 C 7.400048 4.108181 2.353821 4.133921 4.586300 21 C 5.942893 3.577104 5.813198 4.189433 1.340483 22 C 1.715558 6.006599 10.146989 5.111230 5.867959 23 C 7.497708 3.587464 1.341106 4.989529 4.889808 24 C 3.981610 7.622088 11.115790 5.148925 6.606865 25 C 7.097828 5.188865 6.301247 4.032960 2.089257 26 C 4.705625 8.724199 12.422810 6.530660 7.789147 27 C 4.968941 8.020940 11.039588 4.835922 6.609471 28 C 6.079612 9.992391 13.521583 7.446514 8.794934 29 C 6.287201 9.382088 12.256459 6.007886 7.765225 30 C 6.759435 10.288455 13.446922 7.222887 8.785004 31 C 8.190470 11.681328 14.707508 8.451312 10.023244 32 H 2.775271 2.360169 6.080142 3.304471 4.075730 33 H 3.334499 3.904185 7.419201 2.568669 2.075251 34 H 3.346095 2.317264 6.386458 3.352839 2.059632 35 H 4.387974 4.966383 6.945095 2.534458 5.202465 36 H 4.787572 3.924795 5.467769 3.116387 5.151487 37 H 3.827531 4.629189 7.092697 3.850283 5.928582 38 H 5.212919 4.584284 6.350685 0.972467 2.488860 39 H 6.458472 4.491685 4.493316 2.328617 3.847628 40 H 6.949003 2.570441 2.608380 5.836211 5.085391 41 H 8.352868 5.191095 2.597629 4.752814 5.391912 42 H 5.822984 3.152997 5.825065 4.845593 2.128032 43 H 2.452441 6.815678 11.105717 6.150793 6.683451 44 H 8.043874 6.190917 6.756451 4.633711 3.130110 45 H 4.439283 8.714753 12.667111 7.041143 8.081618 46 H 4.898208 7.387442 10.111406 3.882242 5.891644 47 H 6.780241 10.858764 14.518129 8.493296 9.731413 48 H 7.108251 9.845577 12.366877 6.148374 8.026345 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.980019 2.254789 0.000000 9 N 7.612557 10.698026 12.768023 0.000000 10 C 3.203400 2.980922 4.424078 10.334333 0.000000 11 C 2.491434 4.471341 5.864658 10.046186 1.558374 12 C 3.551129 2.430203 3.603352 10.353349 1.548998 13 C 4.652179 3.361867 4.203308 11.780284 1.536037 14 C 3.034534 5.407033 6.926103 10.127948 2.553819 15 C 1.297429 4.929542 6.487641 8.869567 2.546990 16 C 5.509470 4.205447 4.389645 12.885850 2.574302 17 C 5.475756 3.644289 4.509879 12.167615 2.548415 18 C 1.379286 6.027075 7.802559 6.864831 4.411206 19 C 6.842347 5.099641 4.860055 14.184233 3.864217 20 C 6.815269 4.634699 4.967848 13.523846 3.842662 21 C 6.049116 2.199935 1.323611 12.300925 3.533926 22 C 2.314163 6.502326 7.985047 7.766142 4.791676 23 C 7.380642 5.253406 5.111338 14.449676 4.328429 24 C 2.458217 6.738720 8.669637 5.389338 5.515993 25 C 6.440686 1.321883 1.355364 11.802822 4.085029 26 C 3.736025 7.974314 9.821183 4.831787 6.818829 27 C 2.841344 6.461845 8.566271 4.832337 5.546898 28 C 4.873836 8.821031 10.747626 3.509328 7.912090 29 C 4.223940 7.475610 9.609752 3.509784 6.841076 30 C 5.069638 8.599612 10.652108 2.595178 7.922587 31 C 6.470778 9.730596 11.798732 1.159995 9.244073 32 H 3.327951 4.961058 5.978745 10.940139 2.140765 33 H 2.963723 2.720383 4.198923 9.368156 2.164691 34 H 3.990876 3.305023 3.917091 10.997598 2.197736 35 H 2.808398 5.334567 7.110491 9.347191 2.829943 36 H 4.068595 5.512338 6.830480 11.091655 2.771301 37 H 3.275026 6.411619 7.883654 10.194439 3.500352 38 H 3.769389 1.992605 4.082463 9.652694 1.934929 39 H 5.246958 3.539901 4.826338 11.463886 2.713423 40 H 7.577862 5.922486 5.387745 15.027260 4.725764 41 H 7.554749 5.218165 5.569279 13.929839 4.711396 42 H 6.375057 3.227743 2.152829 12.896970 3.924983 43 H 3.356721 7.350449 8.732447 7.730758 5.807832 44 H 7.161903 2.101101 2.150392 12.001492 4.923955 45 H 4.091005 8.430916 10.131227 5.633759 7.126048 46 H 2.472443 5.646763 7.817648 5.649995 4.744246 47 H 5.836497 9.802066 11.669218 3.492063 8.899973 48 H 4.856359 7.560122 9.748504 3.492509 7.154072 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837935 4.492072 17 C 3.567077 3.638467 1.394848 3.628315 4.912651 18 C 3.672788 4.411616 5.890163 4.293273 2.217671 19 C 4.447782 4.387819 2.448943 4.861002 5.831816 20 C 4.744646 4.798008 2.438514 4.689437 6.168601 21 C 4.829773 2.528393 3.456408 6.032855 5.414049 22 C 3.915460 4.551108 6.182000 4.770534 2.436316 23 C 5.075506 5.073314 2.792492 5.193671 6.529371 24 C 4.941022 5.523458 7.021080 5.352735 3.585955 25 C 5.612395 3.475155 4.082749 6.531269 6.171758 26 C 6.160050 6.702969 8.326554 6.588485 4.722503 27 C 5.225901 5.710160 7.008903 5.442212 4.126464 28 C 7.353928 7.816606 9.424303 7.674058 5.972485 29 C 6.587286 6.980529 8.277386 6.710092 5.511157 30 C 7.538319 7.938244 9.403749 7.727721 6.302813 31 C 8.919025 9.261873 10.705482 9.041723 7.719918 32 H 1.093368 2.820441 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863236 4.224681 3.072406 35 H 2.167554 4.191487 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424251 2.713649 3.780719 3.754850 39 H 3.754688 3.880222 2.130412 3.633859 4.938889 40 H 5.160678 5.067999 3.424297 5.641550 6.474508 41 H 5.625711 5.706006 3.422495 5.392211 7.024275 42 H 4.987966 2.864162 3.752806 6.272085 5.569136 43 H 4.950313 5.421724 7.181567 5.813782 3.495954 44 H 6.467525 4.458264 4.880726 7.254566 7.021150 45 H 6.338554 6.920683 8.607351 6.861656 4.845958 46 H 4.582931 5.062972 6.147816 4.727780 3.726463 47 H 8.289247 8.742340 10.415581 8.629915 6.866057 48 H 7.054459 7.380038 8.513181 7.064668 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796716 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146550 6.839059 4.231707 4.779642 22 C 6.655569 7.280650 1.367525 8.010993 8.550831 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900562 7.769793 1.475712 9.254079 9.142633 25 C 4.684462 4.172291 7.311648 5.295921 4.835150 26 C 9.124128 9.134326 2.510018 10.489402 10.501572 27 C 8.073749 7.529227 2.484027 9.380215 8.907350 28 C 10.313419 10.123088 3.780479 11.671385 11.503197 29 C 9.392537 8.694764 3.763652 10.680782 10.061234 30 C 10.435010 9.928206 4.269689 11.759729 11.305439 31 C 11.782745 11.147584 5.704849 13.092447 12.514352 32 H 2.751609 3.851137 4.310073 3.981718 4.821363 33 H 4.138240 4.472318 3.619743 5.461278 5.724283 34 H 2.923683 4.160079 4.698837 4.202641 5.157660 35 H 4.564355 3.834104 4.110073 5.586234 4.990223 36 H 3.375660 3.006517 5.356523 4.162631 3.855306 37 H 4.557292 4.631801 4.321661 5.525755 5.585540 38 H 3.997459 2.872342 4.913092 5.045453 4.186701 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647429 1.082440 3.409956 41 H 3.839261 2.163305 8.902046 3.399868 1.083115 42 H 3.413523 4.633197 7.090586 4.060043 5.146677 43 H 7.572858 8.317719 2.212360 8.918020 9.575063 44 H 5.568933 4.711322 8.037563 6.063928 5.265379 45 H 9.262039 9.535398 2.740324 10.627925 10.875488 46 H 7.296804 6.558431 2.673269 8.561106 7.928197 47 H 11.252775 11.158091 4.654791 12.618396 12.535917 48 H 9.717873 8.765485 4.630823 10.952271 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887875 0.000000 23 C 4.793421 8.844293 0.000000 24 C 7.843009 2.537890 9.783419 0.000000 25 C 2.091290 7.716078 5.337621 8.015734 0.000000 26 C 8.968694 3.031559 11.090655 1.400533 9.218986 27 C 7.911897 3.763489 9.721622 1.400282 7.722810 28 C 9.999151 4.411651 12.189205 2.421700 10.037994 29 C 9.059685 4.946477 10.951972 2.422021 8.678064 30 C 10.041085 5.207925 12.127719 2.794161 9.793665 31 C 11.273083 6.619129 13.399416 4.229344 10.874250 32 H 4.832732 4.221099 4.846602 5.693979 5.970467 33 H 3.238945 3.841588 6.110543 4.617475 3.884539 34 H 2.644526 4.519287 5.146418 5.957398 4.136241 35 H 6.343437 4.880626 5.735279 4.918603 6.513561 36 H 6.019890 5.791769 4.337519 6.413352 6.495723 37 H 6.910563 4.657005 5.955660 5.393444 7.551916 38 H 3.704658 5.656262 5.087347 5.588749 3.184481 39 H 4.595845 7.261605 3.369154 7.389787 4.182833 40 H 4.722240 8.516207 2.161390 9.973715 6.026512 41 H 5.584052 9.420635 2.144255 9.811982 5.308935 42 H 1.080325 6.935638 4.875534 8.213650 3.150649 43 H 7.626896 1.079885 9.814545 2.942673 8.520666 44 H 3.135550 8.553159 5.900942 8.605791 1.080411 45 H 9.184374 2.744553 11.344308 2.162202 9.659436 46 H 7.222104 4.025522 8.807349 2.146585 6.913862 47 H 10.899294 5.074798 13.184722 3.404352 11.000544 48 H 9.327057 5.884771 11.093228 3.404991 8.707499 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803830 6.149356 8.073741 7.527824 8.391052 33 H 5.757601 4.828386 6.832251 6.066986 6.965585 34 H 7.023560 6.362664 8.230833 7.672757 8.517493 35 H 6.212404 4.762331 7.163776 5.942899 7.048846 36 H 7.669823 6.423096 8.738896 7.661780 8.736559 37 H 6.492484 5.654680 7.606935 6.901307 7.786406 38 H 6.948233 5.177890 7.789916 6.254247 7.489518 39 H 8.782825 6.971208 9.663835 8.044080 9.336606 40 H 11.151023 10.207419 12.381738 11.535244 12.558779 41 H 11.193726 9.449263 12.122592 10.524524 11.819427 42 H 9.271001 8.448547 10.383644 9.653947 10.558274 43 H 2.929454 4.299334 4.257880 5.300031 5.282873 44 H 9.812800 8.162326 10.524528 8.998477 10.153327 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279973 3.311365 0.000000 34 H 9.881798 2.593476 1.778241 0.000000 35 H 8.298193 3.058453 4.283875 4.731155 0.000000 36 H 10.024261 2.492571 4.743947 4.530550 1.775879 37 H 9.105303 2.474347 4.898132 4.856639 1.774418 38 H 8.656534 4.034875 2.572727 3.479123 3.481584 39 H 10.487013 4.307076 4.508512 4.617228 3.520237 40 H 13.918210 4.511744 6.141408 4.678047 6.461729 41 H 12.964782 5.797373 6.571422 6.157464 5.546199 42 H 11.838510 4.756463 3.632031 2.540594 6.742335 43 H 6.622785 5.156423 4.671940 5.293531 5.938728 44 H 11.138740 6.907505 4.774813 5.187907 7.120416 45 H 4.583627 6.828191 6.012229 7.076426 6.644659 46 H 4.597344 5.589877 4.283409 5.827702 3.960790 47 H 2.675813 8.947571 7.746801 9.088840 8.163842 48 H 2.675812 8.060003 6.517756 8.175822 6.188218 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815738 0.000000 39 H 3.152695 4.691584 2.393513 0.000000 40 H 4.970411 6.179287 6.022931 4.948349 0.000000 41 H 4.520320 6.286944 4.733637 2.493933 4.298068 42 H 6.245954 7.042937 4.522040 5.253980 4.318950 43 H 6.830345 5.623614 6.644748 8.319432 9.355961 44 H 7.183448 8.308052 3.708323 4.557414 6.825444 45 H 7.949710 6.655131 7.500157 9.294538 11.201779 46 H 5.631648 5.100278 4.219335 5.944358 9.440616 47 H 9.706810 8.492876 8.836175 10.724669 13.291489 48 H 7.932216 7.349036 6.309659 8.009347 11.864016 41 42 43 44 45 41 H 0.000000 42 H 6.041810 0.000000 43 H 10.463839 7.606695 0.000000 44 H 5.539512 4.166573 9.360732 0.000000 45 H 11.637237 9.364782 2.295254 10.334978 0.000000 46 H 8.426138 7.828009 4.765978 7.323296 4.294927 47 H 13.175608 11.237185 4.714645 11.497334 2.454825 48 H 10.460093 10.014891 6.315962 8.904702 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9239721038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8818554005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1630 980. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 -0.000003449 -0.000002282 2 9 0.000000383 -0.000002297 -0.000000388 3 9 -0.000000340 0.000001992 0.000000450 4 8 -0.000000268 0.000001682 0.000000608 5 7 0.000000213 -0.000000904 0.000003264 6 7 0.000000083 -0.000000428 -0.000001610 7 7 0.000000093 0.000000715 0.000004205 8 7 0.000000214 -0.000000836 0.000005613 9 7 -0.000000433 0.000001854 -0.000000547 10 6 -0.000000028 0.000000195 0.000000154 11 6 0.000000034 -0.000000408 -0.000001765 12 6 0.000000281 -0.000001326 0.000001502 13 6 -0.000000108 0.000000672 0.000000257 14 6 -0.000000272 0.000001150 -0.000003074 15 6 0.000000165 -0.000001229 -0.000001855 16 6 0.000000113 -0.000000564 -0.000000010 17 6 -0.000000443 0.000002439 0.000000554 18 6 0.000000273 -0.000001516 -0.000001789 19 6 0.000000006 -0.000000200 0.000000003 20 6 -0.000000487 0.000002889 0.000000679 21 6 0.000000296 -0.000001688 0.000004167 22 6 0.000000518 -0.000003218 -0.000002199 23 6 -0.000000250 0.000001574 0.000000404 24 6 0.000000098 -0.000000790 -0.000001540 25 6 0.000000042 0.000000601 0.000005592 26 6 0.000000202 -0.000001726 -0.000002032 27 6 -0.000000193 0.000000849 -0.000000774 28 6 0.000000122 -0.000001125 -0.000001630 29 6 -0.000000425 0.000001572 -0.000000646 30 6 -0.000000235 0.000000560 -0.000000995 31 6 0.000000075 0.000001485 -0.000000913 32 1 0.000000194 -0.000001396 -0.000002156 33 1 0.000000300 -0.000001486 0.000001618 34 1 0.000000455 -0.000002579 0.000001099 35 1 -0.000000437 0.000002175 -0.000002722 36 1 -0.000000374 0.000001741 -0.000003048 37 1 -0.000000214 0.000000701 -0.000004437 38 1 -0.000000263 0.000001802 0.000001925 39 1 -0.000000573 0.000003417 0.000000809 40 1 0.000000210 -0.000001192 -0.000000187 41 1 -0.000000715 0.000004235 0.000000958 42 1 0.000000547 -0.000002883 0.000003741 43 1 0.000000709 -0.000004365 -0.000002328 44 1 -0.000000135 0.000001640 0.000006587 45 1 0.000000487 -0.000003043 -0.000002616 46 1 -0.000000278 0.000001633 -0.000000466 47 1 0.000000302 -0.000001819 -0.000002144 48 1 -0.000000488 0.000002894 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006587 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000084 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= -1.46D-11 DEPred=-8.86D-12 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00175 0.00299 0.00326 0.00521 0.00672 Eigenvalues --- 0.00828 0.00921 0.01265 0.01407 0.01479 Eigenvalues --- 0.01654 0.01827 0.01951 0.02091 0.02101 Eigenvalues --- 0.02152 0.02160 0.02174 0.02193 0.02198 Eigenvalues --- 0.02214 0.02215 0.02216 0.02227 0.02253 Eigenvalues --- 0.02259 0.02277 0.02289 0.02305 0.02468 Eigenvalues --- 0.02508 0.02586 0.02711 0.03114 0.03884 Eigenvalues --- 0.04924 0.05126 0.05323 0.05553 0.05612 Eigenvalues --- 0.05693 0.05941 0.06447 0.06541 0.07028 Eigenvalues --- 0.07586 0.08278 0.08467 0.09316 0.12565 Eigenvalues --- 0.14556 0.15245 0.15590 0.15941 0.15999 Eigenvalues --- 0.16000 0.16003 0.16006 0.16006 0.16018 Eigenvalues --- 0.16037 0.16070 0.16195 0.16357 0.17150 Eigenvalues --- 0.17457 0.19210 0.19963 0.21946 0.22186 Eigenvalues --- 0.22705 0.22886 0.23276 0.23851 0.24040 Eigenvalues --- 0.24213 0.24696 0.24755 0.24994 0.25184 Eigenvalues --- 0.25279 0.25647 0.25844 0.26547 0.27229 Eigenvalues --- 0.28076 0.28953 0.29440 0.30593 0.31829 Eigenvalues --- 0.32351 0.32975 0.33499 0.34511 0.34532 Eigenvalues --- 0.34565 0.34636 0.34791 0.34881 0.35034 Eigenvalues --- 0.35457 0.35488 0.35535 0.35559 0.35641 Eigenvalues --- 0.35723 0.35751 0.36011 0.36076 0.36194 Eigenvalues --- 0.36452 0.40409 0.41439 0.41998 0.42697 Eigenvalues --- 0.43110 0.43543 0.44098 0.45591 0.46208 Eigenvalues --- 0.46570 0.46872 0.47498 0.47651 0.47816 Eigenvalues --- 0.47968 0.48804 0.49551 0.50089 0.51986 Eigenvalues --- 0.52711 0.53682 0.54782 0.56368 0.61106 Eigenvalues --- 0.65018 0.65990 1.29045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.05086302D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50754 0.49246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00001 -2.84318 D6 -0.75743 0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35576 D8 3.03744 -0.00000 -0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00001 -0.00001 -1.02795 D11 1.05841 -0.00000 -0.00000 -0.00001 -0.00001 1.05840 D12 3.12154 -0.00000 -0.00000 -0.00001 -0.00001 3.12153 D13 1.97338 -0.00000 -0.00000 -0.00002 -0.00002 1.97336 D14 -2.22345 -0.00000 -0.00000 -0.00002 -0.00002 -2.22347 D15 -0.16033 -0.00000 -0.00000 -0.00002 -0.00002 -0.16035 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11911 -0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 -0.00000 -0.00000 -0.00001 -0.00001 1.25050 D32 -2.98703 -0.00000 -0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 -0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00001 -0.00001 1.22534 D36 1.17484 -0.00000 -0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 -0.00000 -0.00001 -0.00001 -0.89101 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00001 -3.07156 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00001 0.06358 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00001 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00001 -1.99929 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00001 -0.96994 D53 2.16521 -0.00000 -0.00000 -0.00000 -0.00001 2.16520 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.92999 D64 -1.22227 -0.00000 -0.00000 -0.00000 -0.00001 -1.22228 D65 -2.17096 -0.00000 -0.00000 -0.00000 -0.00000 -2.17096 D66 0.95996 -0.00000 -0.00000 -0.00000 -0.00001 0.95996 D67 -0.10475 -0.00000 -0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00001 3.02616 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92631 -0.00000 -0.00000 0.00001 0.00001 -2.92629 D90 0.21691 -0.00000 -0.00000 0.00001 0.00001 0.21692 D91 0.22996 -0.00000 -0.00000 0.00001 0.00001 0.22997 D92 -2.91001 -0.00000 -0.00000 0.00001 0.00001 -2.91000 D93 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.309696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763218 -1.701242 2.596208 2 9 0 -3.549689 -0.999972 1.766485 3 9 0 -6.991844 -0.956908 -1.399039 4 8 0 -0.814827 0.236536 -1.265597 5 7 0 -2.119256 2.019140 0.700701 6 7 0 1.555790 -1.052658 0.249860 7 7 0 -1.848968 2.725782 -0.421560 8 7 0 -3.658848 3.572140 0.623469 9 7 0 8.633210 0.990197 -1.670522 10 6 0 -1.514161 -0.222345 -0.134552 11 6 0 -0.878706 -1.580818 0.288858 12 6 0 -1.367248 0.817535 1.004071 13 6 0 -2.998763 -0.433024 -0.467692 14 6 0 -0.818956 -2.561842 -0.886504 15 6 0 0.489518 -1.408349 0.897835 16 6 0 -3.943042 -0.806173 0.487312 17 6 0 -3.470909 -0.247424 -1.767012 18 6 0 2.659050 -0.984238 1.074824 19 6 0 -5.286130 -0.988505 0.208112 20 6 0 -4.810062 -0.419740 -2.100289 21 6 0 -3.203877 2.529754 1.300505 22 6 0 2.417619 -1.300327 2.383228 23 6 0 -5.695382 -0.787378 -1.100691 24 6 0 3.954105 -0.573979 0.498416 25 6 0 -2.799316 3.644593 -0.421981 26 6 0 5.152292 -0.726602 1.207321 27 6 0 3.990548 -0.017010 -0.785814 28 6 0 6.357731 -0.323935 0.655556 29 6 0 5.190587 0.387159 -1.349153 30 6 0 6.379797 0.236066 -0.627274 31 6 0 7.626002 0.652848 -1.204352 32 1 0 -1.530180 -1.997600 1.061727 33 1 0 -0.313106 1.081639 1.107617 34 1 0 -1.735302 0.429390 1.952643 35 1 0 -0.160353 -2.178873 -1.666798 36 1 0 -1.815117 -2.714651 -1.308412 37 1 0 -0.436386 -3.527048 -0.546625 38 1 0 -1.012753 1.183333 -1.366059 39 1 0 -2.758112 0.033460 -2.532428 40 1 0 -5.983030 -1.275032 0.985229 41 1 0 -5.163959 -0.273228 -3.113417 42 1 0 -3.613247 2.120634 2.212722 43 1 0 3.102538 -1.307147 3.218089 44 1 0 -2.866924 4.390560 -1.200601 45 1 0 5.152799 -1.174229 2.194868 46 1 0 3.064267 0.097166 -1.336136 47 1 0 7.280733 -0.446898 1.210462 48 1 0 5.210249 0.820060 -2.342838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447627 0.000000 3 F 8.755400 4.676626 0.000000 4 O 4.599864 4.266374 6.292667 0.000000 5 N 5.073741 3.506718 6.083411 2.957285 0.000000 6 N 2.560113 5.326241 8.705750 3.094908 4.810942 7 N 5.960619 4.643408 6.400535 2.824569 1.353465 8 N 7.159255 4.714087 5.975925 4.773184 2.188177 9 N 9.348027 12.813931 15.748246 9.486695 11.058795 10 C 3.851057 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107236 6.372497 2.392318 3.829919 12 C 3.663062 2.940690 6.368648 2.407098 1.449622 13 C 5.014814 2.369915 4.133590 2.419615 2.855133 14 C 3.920866 4.115179 6.398677 2.823942 5.019502 15 C 1.745041 4.151689 7.839019 3.014532 4.311873 16 C 5.234259 1.352246 3.588348 3.734389 3.369588 17 C 6.251328 3.613604 3.610506 2.745980 3.613016 18 C 2.534341 6.247166 9.962957 4.362990 5.656187 19 C 6.542600 2.333214 2.343800 4.864678 4.395187 20 C 7.400053 4.108181 2.353821 4.133922 4.586297 21 C 5.942896 3.577106 5.813179 4.189425 1.340483 22 C 1.715558 6.006609 10.146994 5.111222 5.867963 23 C 7.497715 3.587464 1.341106 4.989530 4.889809 24 C 3.981609 7.622099 11.115789 5.148921 6.606882 25 C 7.097821 5.188876 6.301250 4.032956 2.089257 26 C 4.705625 8.724212 12.422810 6.530656 7.789170 27 C 4.968941 8.020949 11.039583 4.835919 6.609488 28 C 6.079612 9.992405 13.521582 7.446512 8.794961 29 C 6.287201 9.382098 12.256453 6.007884 7.765247 30 C 6.759435 10.288468 13.446918 7.222886 8.785031 31 C 8.190470 11.681342 14.707503 8.451312 10.023274 32 H 2.775272 2.360161 6.080147 3.304472 4.075727 33 H 3.334487 3.904188 7.419201 2.568670 2.075251 34 H 3.346098 2.317268 6.386457 3.352840 2.059632 35 H 4.387976 4.966371 6.945083 2.534462 5.202467 36 H 4.787574 3.924774 5.467758 3.116395 5.151486 37 H 3.827534 4.629174 7.092691 3.850286 5.928581 38 H 5.212907 4.584288 6.350689 0.972467 2.488858 39 H 6.458473 4.491685 4.493316 2.328617 3.847621 40 H 6.949012 2.570441 2.608380 5.836212 5.085398 41 H 8.352872 5.191095 2.597629 4.752814 5.391907 42 H 5.822994 3.152991 5.825032 4.845584 2.128032 43 H 2.452441 6.815691 11.105724 6.150784 6.683454 44 H 8.043864 6.190929 6.756460 4.633707 3.130111 45 H 4.439283 8.714767 12.667113 7.041139 8.081640 46 H 4.898207 7.387448 10.111400 3.882239 5.891655 47 H 6.780241 10.858780 14.518129 8.493294 9.731443 48 H 7.108250 9.845586 12.366869 6.148373 8.026366 6 7 8 9 10 6 N 0.000000 7 N 5.130282 0.000000 8 N 6.980028 2.254789 0.000000 9 N 7.612556 10.698048 12.768067 0.000000 10 C 3.203403 2.980926 4.424070 10.334341 0.000000 11 C 2.491434 4.471343 5.864652 10.046185 1.558373 12 C 3.551141 2.430202 3.603351 10.353378 1.548998 13 C 4.652180 3.361877 4.203295 11.780287 1.536038 14 C 3.034530 5.407039 6.926092 10.127937 2.553819 15 C 1.297429 4.929540 6.487642 8.869566 2.546990 16 C 5.509472 4.205461 4.389640 12.885857 2.574303 17 C 5.475753 3.644295 4.509855 12.167610 2.548415 18 C 1.379286 6.027076 7.802573 6.864831 4.411208 19 C 6.842348 5.099657 4.860046 14.184237 3.864217 20 C 6.815266 4.634708 4.967823 13.523838 3.842662 21 C 6.049129 2.199935 1.323611 12.300971 3.533918 22 C 2.314163 6.502319 7.985058 7.766142 4.791676 23 C 7.380641 5.253419 5.111321 14.449673 4.328429 24 C 2.458217 6.738726 8.669659 5.389338 5.515997 25 C 6.440690 1.321883 1.355364 11.802853 4.085027 26 C 3.736024 7.974324 9.821215 4.831787 6.818834 27 C 2.841344 6.461852 8.566291 4.832338 5.546902 28 C 4.873835 8.821046 10.747664 3.509329 7.912096 29 C 4.223940 7.475622 9.609779 3.509784 6.841082 30 C 5.069637 8.599627 10.652143 2.595178 7.922594 31 C 6.470778 9.730615 11.798773 1.159995 9.244080 32 H 3.327951 4.961059 5.978738 10.940138 2.140764 33 H 2.963738 2.720379 4.198927 9.368191 2.164691 34 H 3.990892 3.305023 3.917093 10.997631 2.197736 35 H 2.808395 5.334574 7.110481 9.347179 2.829943 36 H 4.068592 5.512347 6.830465 11.091644 2.771302 37 H 3.275021 6.411623 7.883645 10.194422 3.500352 38 H 3.769385 1.992607 4.082456 9.652699 1.934929 39 H 5.246954 3.539902 4.826310 11.463876 2.713423 40 H 7.577864 5.922503 5.387743 15.027267 4.725764 41 H 7.554745 5.218172 5.569249 13.929826 4.711396 42 H 6.375073 3.227743 2.152829 12.897023 3.924973 43 H 3.356721 7.350440 8.732459 7.730759 5.807831 44 H 7.161904 2.101101 2.150393 12.001516 4.923954 45 H 4.091003 8.430926 10.131260 5.633759 7.126053 46 H 2.472445 5.646765 7.817658 5.649995 4.744249 47 H 5.836495 9.802083 11.669261 3.492063 8.899980 48 H 4.856359 7.560134 9.748528 3.492509 7.154077 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910894 3.075521 0.000000 15 C 1.507526 2.900591 3.870920 2.495299 0.000000 16 C 3.166957 3.088395 1.393893 3.837924 4.492074 17 C 3.567080 3.638465 1.394848 3.628317 4.912651 18 C 3.672787 4.411629 5.890164 4.293270 2.217671 19 C 4.447780 4.387820 2.448943 4.860990 5.831818 20 C 4.744648 4.798007 2.438515 4.689435 6.168601 21 C 4.829767 2.528393 3.456392 6.032844 5.414053 22 C 3.915460 4.551113 6.182003 4.770534 2.436316 23 C 5.075506 5.073314 2.792492 5.193663 6.529372 24 C 4.941022 5.523476 7.021082 5.352729 3.585954 25 C 5.612393 3.475155 4.082748 6.531267 6.171756 26 C 6.160049 6.702990 8.326557 6.588476 4.722502 27 C 5.225902 5.710178 7.008904 5.442209 4.126465 28 C 7.353927 7.816630 9.424306 7.674047 5.972485 29 C 6.587286 6.980551 8.277386 6.710087 5.511158 30 C 7.538318 7.938268 9.403751 7.727712 6.302813 31 C 8.919025 9.261900 10.705485 9.041713 7.719918 32 H 1.093368 2.820436 2.635101 2.149376 2.110275 33 H 2.842349 1.091645 3.462449 4.184180 2.624549 34 H 2.746429 1.088995 2.863235 4.224679 3.072414 35 H 2.167554 4.191491 3.541527 1.090542 2.755609 36 H 2.171109 4.245527 2.704375 1.092563 3.447505 37 H 2.163675 4.706014 4.018082 1.092474 2.726289 38 H 3.224476 2.424250 2.713652 3.780723 3.754843 39 H 3.754693 3.880219 2.130412 3.633867 4.938889 40 H 5.160675 5.068001 3.424297 5.641536 6.474511 41 H 5.625714 5.706004 3.422495 5.392212 7.024275 42 H 4.987958 2.864161 3.752784 6.272070 5.569142 43 H 4.950313 5.421728 7.181570 5.813782 3.495954 44 H 6.467523 4.458264 4.880728 7.254566 7.021146 45 H 6.338552 6.920703 8.607355 6.861645 4.845956 46 H 4.582933 5.062986 6.147815 4.727781 3.726464 47 H 8.289244 8.742366 10.415586 8.629902 6.866056 48 H 7.054460 7.380059 8.513182 7.064664 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630573 6.796714 0.000000 19 C 1.383865 2.783045 7.992315 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512272 4.146527 6.839078 4.231695 4.779618 22 C 6.655576 7.280650 1.367525 8.011000 8.550832 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900567 7.769790 1.475712 9.254083 9.142629 25 C 4.684469 4.172283 7.311652 5.295929 4.835145 26 C 9.124135 9.134324 2.510018 10.489408 10.501569 27 C 8.073752 7.529222 2.484027 9.380216 8.907344 28 C 10.313427 10.123085 3.780479 11.671390 11.503193 29 C 9.392541 8.694759 3.763652 10.680784 10.061226 30 C 10.435017 9.928201 4.269688 11.759732 11.305432 31 C 11.782752 11.147579 5.704849 13.092450 12.514345 32 H 2.751609 3.851144 4.310073 3.981720 4.821370 33 H 4.138242 4.472317 3.619756 5.461279 5.724283 34 H 2.923683 4.160077 4.698856 4.202641 5.157657 35 H 4.564344 3.834100 4.110070 5.586221 4.990216 36 H 3.375644 3.006521 5.356521 4.162614 3.855305 37 H 4.557282 4.631804 4.321655 5.525744 5.585541 38 H 3.997463 2.872345 4.913085 5.045458 4.186705 39 H 3.350802 1.082976 6.587384 3.865986 2.145374 40 H 2.151581 3.865431 8.647435 1.082440 3.409956 41 H 3.839260 2.163305 8.902043 3.399868 1.083115 42 H 3.413503 4.633167 7.090611 4.060018 5.146643 43 H 7.572867 8.317719 2.212360 8.918030 9.575065 44 H 5.568942 4.711318 8.037562 6.063940 5.265378 45 H 9.262048 9.535397 2.740324 10.627931 10.875487 46 H 7.296805 6.558424 2.673268 8.561105 7.928189 47 H 11.252784 11.158089 4.654792 12.618403 12.535914 48 H 9.717876 8.765478 4.630822 10.952270 10.099632 21 22 23 24 25 21 C 0.000000 22 C 6.887890 0.000000 23 C 4.793402 8.844298 0.000000 24 C 7.843035 2.537890 9.783419 0.000000 25 C 2.091290 7.716077 5.337623 8.015745 0.000000 26 C 8.968729 3.031560 11.090656 1.400533 9.219004 27 C 7.911920 3.763487 9.721618 1.400282 7.722821 28 C 9.999192 4.411652 12.189205 2.421700 10.038017 29 C 9.059715 4.946477 10.951968 2.422021 8.678080 30 C 10.041123 5.207925 12.127717 2.794161 9.793687 31 C 11.273126 6.619129 13.399413 4.229344 10.874277 32 H 4.832723 4.221099 4.846607 5.693979 5.970464 33 H 3.238950 3.841589 6.110544 4.617497 3.884539 34 H 2.644527 4.519301 5.146417 5.957422 4.136242 35 H 6.343429 4.880625 5.735267 4.918597 6.513559 36 H 6.019874 5.791768 4.337509 6.413347 6.495721 37 H 6.910553 4.657003 5.955655 5.393435 7.551914 38 H 3.704651 5.656251 5.087351 5.588746 3.184477 39 H 4.595820 7.261602 3.369154 7.389780 4.182818 40 H 4.722233 8.516217 2.161390 9.973721 6.026524 41 H 5.584025 9.420635 2.144255 9.811976 5.308925 42 H 1.080325 6.935662 4.875502 8.213684 3.150650 43 H 7.626913 1.079885 9.814552 2.942673 8.520664 44 H 3.135550 8.553153 5.900949 8.605797 1.080411 45 H 9.184410 2.744556 11.344311 2.162202 9.659454 46 H 7.222118 4.025520 8.807344 2.146585 6.913865 47 H 10.899340 5.074800 13.184723 3.404352 11.000570 48 H 9.327085 5.884770 11.093222 3.404991 8.707514 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803828 6.149357 8.073740 7.527824 8.391051 33 H 5.757626 4.828410 6.832281 6.067014 6.965615 34 H 7.023587 6.362687 8.230864 7.672782 8.517522 35 H 6.212395 4.762327 7.163765 5.942893 7.048837 36 H 7.669814 6.423093 8.738886 7.661774 8.736550 37 H 6.492469 5.654673 7.606918 6.901297 7.786392 38 H 6.948231 5.177888 7.789917 6.254247 7.489520 39 H 8.782819 6.971200 9.663828 8.044070 9.336597 40 H 11.151031 10.207422 12.381746 11.535248 12.558785 41 H 11.193720 9.449253 12.122584 10.524513 11.819416 42 H 9.271045 8.448576 10.383693 9.653983 10.558320 43 H 2.929456 4.299332 4.257882 5.300030 5.282873 44 H 9.812812 8.162331 10.524545 8.998488 10.153343 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280006 3.311358 0.000000 34 H 9.881830 2.593470 1.778241 0.000000 35 H 8.298182 3.058454 4.283882 4.731157 0.000000 36 H 10.024251 2.492571 4.743949 4.530545 1.775879 37 H 9.105287 2.474347 4.898134 4.856637 1.774418 38 H 8.656538 4.034874 2.572726 3.479122 3.481588 39 H 10.487004 4.307084 4.508510 4.617225 3.520240 40 H 13.918216 4.511743 6.141410 4.678048 6.461714 41 H 12.964769 5.797382 6.571420 6.157461 5.546194 42 H 11.838561 4.756450 3.632038 2.540596 6.742323 43 H 6.622785 5.156423 4.671939 5.293545 5.938727 44 H 11.138762 6.907504 4.774811 5.187908 7.120415 45 H 4.583627 6.828188 6.012251 7.076454 6.644648 46 H 4.597344 5.589879 4.283429 5.827719 3.960791 47 H 2.675813 8.947569 7.746831 9.088872 8.163830 48 H 2.675813 8.060004 6.517784 8.175846 6.188214 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980125 4.815741 0.000000 39 H 3.152709 4.691593 2.393513 0.000000 40 H 4.970391 6.179272 6.022937 4.948349 0.000000 41 H 4.520325 6.286948 4.733639 2.493933 4.298068 42 H 6.245930 7.042923 4.522032 5.253951 4.318930 43 H 6.830345 5.623613 6.644736 8.319429 9.355974 44 H 7.183450 8.308052 3.708320 4.557403 6.825460 45 H 7.949699 6.655113 7.500154 9.294533 11.201789 46 H 5.631650 5.100278 4.219330 5.944349 9.440617 47 H 9.706798 8.492857 8.836176 10.724662 13.291499 48 H 7.932212 7.349029 6.309660 8.009336 11.864018 41 42 43 44 45 41 H 0.000000 42 H 6.041774 0.000000 43 H 10.463839 7.606723 0.000000 44 H 5.539508 4.166574 9.360725 0.000000 45 H 11.637232 9.364828 2.295259 10.334991 0.000000 46 H 8.426128 7.828028 4.765976 7.323294 4.294927 47 H 13.175600 11.237240 4.714648 11.497355 2.454826 48 H 10.460079 10.014924 6.315960 8.904712 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237264358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816097075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2224. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1375 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2224. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1630 980. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 -0.000003493 -0.000002341 2 9 0.000000393 -0.000002261 -0.000000339 3 9 -0.000000378 0.000002015 0.000000448 4 8 -0.000000361 0.000001718 0.000000647 5 7 0.000000030 -0.000000894 0.000003154 6 7 -0.000000040 -0.000000551 -0.000001536 7 7 0.000000012 0.000000471 0.000004077 8 7 0.000000354 -0.000000771 0.000005679 9 7 -0.000000405 0.000001927 -0.000000536 10 6 -0.000000016 0.000000113 0.000000238 11 6 0.000000020 -0.000000333 -0.000001806 12 6 0.000000293 -0.000001316 0.000001435 13 6 -0.000000136 0.000000690 0.000000244 14 6 -0.000000274 0.000001166 -0.000003092 15 6 0.000000227 -0.000001182 -0.000001890 16 6 0.000000229 -0.000000544 -0.000000052 17 6 -0.000000395 0.000002428 0.000000598 18 6 0.000000272 -0.000001437 -0.000001715 19 6 -0.000000094 -0.000000145 -0.000000071 20 6 -0.000000475 0.000002857 0.000000661 21 6 0.000000485 -0.000001607 0.000004274 22 6 0.000000565 -0.000003285 -0.000002187 23 6 -0.000000200 0.000001570 0.000000473 24 6 0.000000119 -0.000000860 -0.000001574 25 6 0.000000001 0.000000569 0.000005644 26 6 0.000000274 -0.000001742 -0.000002099 27 6 -0.000000158 0.000000922 -0.000000836 28 6 0.000000078 -0.000001039 -0.000001889 29 6 -0.000000187 0.000001549 -0.000000470 30 6 -0.000000103 0.000000643 -0.000001053 31 6 -0.000000275 0.000001319 -0.000000766 32 1 0.000000196 -0.000001442 -0.000002142 33 1 0.000000286 -0.000001453 0.000001630 34 1 0.000000436 -0.000002550 0.000001085 35 1 -0.000000443 0.000002169 -0.000002703 36 1 -0.000000381 0.000001730 -0.000003057 37 1 -0.000000199 0.000000698 -0.000004461 38 1 -0.000000234 0.000001822 0.000001894 39 1 -0.000000589 0.000003370 0.000000783 40 1 0.000000224 -0.000001161 -0.000000176 41 1 -0.000000714 0.000004223 0.000000954 42 1 0.000000533 -0.000002841 0.000003767 43 1 0.000000729 -0.000004348 -0.000002323 44 1 -0.000000163 0.000001623 0.000006578 45 1 0.000000471 -0.000003080 -0.000002553 46 1 -0.000000302 0.000001639 -0.000000468 47 1 0.000000269 -0.000001820 -0.000002134 48 1 -0.000000512 0.000002921 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006578 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000041 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= 1.41D-11 DEPred=-2.31D-11 R=-6.10D-01 Trust test=-6.10D-01 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00176 0.00320 0.00362 0.00525 0.00586 Eigenvalues --- 0.00801 0.00933 0.01159 0.01398 0.01492 Eigenvalues --- 0.01684 0.01840 0.01935 0.02089 0.02101 Eigenvalues --- 0.02146 0.02155 0.02166 0.02194 0.02199 Eigenvalues --- 0.02213 0.02216 0.02223 0.02225 0.02250 Eigenvalues --- 0.02259 0.02277 0.02288 0.02308 0.02461 Eigenvalues --- 0.02507 0.02590 0.02708 0.03150 0.03894 Eigenvalues --- 0.04928 0.05085 0.05308 0.05530 0.05611 Eigenvalues --- 0.05692 0.05995 0.06441 0.06540 0.06881 Eigenvalues --- 0.07614 0.08329 0.08452 0.09320 0.12476 Eigenvalues --- 0.14770 0.15119 0.15653 0.15935 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16018 Eigenvalues --- 0.16040 0.16069 0.16177 0.16367 0.17146 Eigenvalues --- 0.17487 0.19295 0.19753 0.21965 0.22267 Eigenvalues --- 0.22807 0.23017 0.23382 0.23920 0.24047 Eigenvalues --- 0.24204 0.24730 0.24793 0.24993 0.25100 Eigenvalues --- 0.25310 0.25590 0.25871 0.26552 0.27216 Eigenvalues --- 0.28087 0.28874 0.29421 0.30567 0.31837 Eigenvalues --- 0.32537 0.32717 0.33294 0.34510 0.34518 Eigenvalues --- 0.34550 0.34584 0.34676 0.34859 0.35066 Eigenvalues --- 0.35435 0.35489 0.35523 0.35571 0.35651 Eigenvalues --- 0.35736 0.35754 0.36010 0.36075 0.36231 Eigenvalues --- 0.36302 0.40258 0.41389 0.41997 0.42697 Eigenvalues --- 0.43091 0.43505 0.44434 0.45825 0.46345 Eigenvalues --- 0.46511 0.46845 0.47475 0.47647 0.47837 Eigenvalues --- 0.47930 0.48913 0.49634 0.50167 0.51893 Eigenvalues --- 0.52697 0.53709 0.54808 0.56366 0.60892 Eigenvalues --- 0.64858 0.65389 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.06187300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75733528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 0.00000 0.00000 -0.00001 -0.00001 -2.84318 D6 -0.75743 0.00000 0.00000 -0.00001 -0.00001 -0.75743 D7 1.35576 -0.00000 0.00000 -0.00001 -0.00001 1.35575 D8 3.03743 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00001 0.00001 -1.02794 D11 1.05840 0.00000 0.00000 0.00001 0.00001 1.05841 D12 3.12153 0.00000 0.00000 0.00001 0.00001 3.12154 D13 1.97336 0.00000 0.00000 0.00002 0.00002 1.97338 D14 -2.22347 0.00000 0.00000 0.00002 0.00002 -2.22345 D15 -0.16035 0.00000 0.00000 0.00002 0.00002 -0.16032 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11912 -0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 0.00000 0.00000 0.00001 0.00001 -2.98703 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99199 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22534 0.00000 0.00000 0.00001 0.00001 1.22535 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17484 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89101 0.00000 0.00000 0.00001 0.00001 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06358 0.00000 0.00000 0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99928 D52 -0.96994 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16520 -0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 -0.00000 0.00000 -0.00000 -0.00000 1.92999 D64 -1.22228 0.00000 0.00000 0.00000 0.00000 -1.22228 D65 -2.17096 -0.00000 0.00000 -0.00000 -0.00000 -2.17096 D66 0.95996 0.00000 0.00000 0.00000 0.00000 0.95996 D67 -0.10475 -0.00000 0.00000 -0.00000 -0.00000 -0.10476 D68 3.02616 0.00000 0.00000 0.00000 0.00000 3.02616 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92629 -0.00000 0.00000 -0.00002 -0.00002 -2.92631 D90 0.21692 -0.00000 0.00000 -0.00002 -0.00002 0.21691 D91 0.22997 -0.00000 0.00000 -0.00002 -0.00002 0.22995 D92 -2.91000 -0.00000 0.00000 -0.00002 -0.00002 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.212600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701256 2.596198 2 9 0 -3.549683 -0.999964 1.766488 3 9 0 -6.991853 -0.956898 -1.399022 4 8 0 -0.814832 0.236529 -1.265609 5 7 0 -2.119248 2.019136 0.700695 6 7 0 1.555789 -1.052667 0.249854 7 7 0 -1.848975 2.725771 -0.421574 8 7 0 -3.658824 3.572153 0.623489 9 7 0 8.633209 0.990217 -1.670503 10 6 0 -1.514161 -0.222350 -0.134561 11 6 0 -0.878707 -1.580825 0.288846 12 6 0 -1.367240 0.817530 1.004061 13 6 0 -2.998765 -0.433026 -0.467694 14 6 0 -0.818957 -2.561846 -0.886519 15 6 0 0.489516 -1.408359 0.897825 16 6 0 -3.943041 -0.806168 0.487316 17 6 0 -3.470917 -0.247429 -1.767012 18 6 0 2.659047 -0.984245 1.074820 19 6 0 -5.286131 -0.988495 0.208123 20 6 0 -4.810071 -0.419742 -2.100283 21 6 0 -3.203850 2.529764 1.300520 22 6 0 2.417614 -1.300337 2.383224 23 6 0 -5.695389 -0.787372 -1.100679 24 6 0 3.954102 -0.573981 0.498416 25 6 0 -2.799313 3.644592 -0.421979 26 6 0 5.152286 -0.726584 1.207333 27 6 0 3.990550 -0.017027 -0.785820 28 6 0 6.357724 -0.323911 0.655572 29 6 0 5.190590 0.387147 -1.349154 30 6 0 6.379796 0.236075 -0.627264 31 6 0 7.626000 0.652863 -1.204337 32 1 0 -1.530183 -1.997609 1.061713 33 1 0 -0.313097 1.081632 1.107601 34 1 0 -1.735290 0.429385 1.952635 35 1 0 -0.160352 -2.178874 -1.666811 36 1 0 -1.815118 -2.714652 -1.308428 37 1 0 -0.436389 -3.527053 -0.546643 38 1 0 -1.012760 1.183326 -1.366072 39 1 0 -2.758122 0.033449 -2.532433 40 1 0 -5.983029 -1.275017 0.985243 41 1 0 -5.163972 -0.273232 -3.113410 42 1 0 -3.613207 2.120653 2.212747 43 1 0 3.102530 -1.307158 3.218086 44 1 0 -2.866930 4.390556 -1.200602 45 1 0 5.152789 -1.174197 2.194886 46 1 0 3.064273 0.097133 -1.336150 47 1 0 7.280723 -0.446857 1.210488 48 1 0 5.210255 0.820036 -2.342844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599869 4.266373 6.292666 0.000000 5 N 5.073739 3.506711 6.083409 2.957286 0.000000 6 N 2.560113 5.326237 8.705753 3.094915 4.810938 7 N 5.960624 4.643395 6.400519 2.824565 1.353465 8 N 7.159248 4.714086 5.975946 4.773193 2.188177 9 N 9.348027 12.813922 15.748254 9.486699 11.058778 10 C 3.851056 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107240 6.372498 2.392318 3.829919 12 C 3.663060 2.940686 6.368647 2.407097 1.449622 13 C 5.014810 2.369916 4.133590 2.419615 2.855132 14 C 3.920867 4.115191 6.398684 2.823939 5.019502 15 C 1.745041 4.151686 7.839018 3.014537 4.311871 16 C 5.234252 1.352246 3.588348 3.734388 3.369583 17 C 6.251325 3.613604 3.610506 2.745980 3.613018 18 C 2.534341 6.247158 9.962957 4.362996 5.656180 19 C 6.542591 2.333214 2.343800 4.864678 4.395182 20 C 7.400048 4.108181 2.353821 4.133922 4.586298 21 C 5.942887 3.577108 5.813201 4.189434 1.340483 22 C 1.715558 6.006598 10.146989 5.111227 5.867956 23 C 7.497707 3.587464 1.341106 4.989530 4.889807 24 C 3.981610 7.622090 11.115792 5.148927 6.606872 25 C 7.097821 5.188867 6.301247 4.032960 2.089256 26 C 4.705624 8.724200 12.422811 6.530660 7.789150 27 C 4.968942 8.020945 11.039590 4.835926 6.609487 28 C 6.079611 9.992393 13.521584 7.446516 8.794940 29 C 6.287202 9.382094 12.256462 6.007891 7.765243 30 C 6.759436 10.288459 13.446924 7.222891 8.785017 31 C 8.190470 11.681333 14.707510 8.451316 10.023259 32 H 2.775271 2.360167 6.080143 3.304471 4.075730 33 H 3.334491 3.904185 7.419200 2.568669 2.075251 34 H 3.346090 2.317264 6.386457 3.352839 2.059632 35 H 4.387977 4.966381 6.945094 2.534459 5.202465 36 H 4.787575 3.924791 5.467768 3.116389 5.151487 37 H 3.827536 4.629186 7.092697 3.850284 5.928581 38 H 5.212915 4.584285 6.350684 0.972467 2.488859 39 H 6.458472 4.491685 4.493315 2.328618 3.847626 40 H 6.949002 2.570441 2.608380 5.836212 5.085392 41 H 8.352868 5.191096 2.597629 4.752814 5.391910 42 H 5.822978 3.153003 5.825070 4.845594 2.128032 43 H 2.452441 6.815677 11.105716 6.150790 6.683446 44 H 8.043867 6.190918 6.756450 4.633710 3.130110 45 H 4.439282 8.714752 12.667111 7.041141 8.081615 46 H 4.898209 7.387449 10.111409 3.882249 5.891665 47 H 6.780240 10.858765 14.518130 8.493297 9.731417 48 H 7.108251 9.845584 12.366880 6.148381 8.026368 6 7 8 9 10 6 N 0.000000 7 N 5.130284 0.000000 8 N 6.980025 2.254789 0.000000 9 N 7.612557 10.698044 12.768041 0.000000 10 C 3.203403 2.980921 4.424079 10.334338 0.000000 11 C 2.491434 4.471340 5.864659 10.046186 1.558374 12 C 3.551135 2.430203 3.603352 10.353361 1.548998 13 C 4.652181 3.361866 4.203310 11.780288 1.536037 14 C 3.034532 5.407032 6.926104 10.127942 2.553819 15 C 1.297429 4.929542 6.487641 8.869567 2.546990 16 C 5.509472 4.205447 4.389649 12.885854 2.574302 17 C 5.475758 3.644286 4.509880 12.167618 2.548415 18 C 1.379286 6.027078 7.802561 6.864831 4.411207 19 C 6.842348 5.099641 4.860059 14.184237 3.864217 20 C 6.815270 4.634696 4.967850 13.523848 3.842662 21 C 6.049122 2.199935 1.323611 12.300941 3.533927 22 C 2.314163 6.502323 7.985043 7.766142 4.791674 23 C 7.380643 5.253404 5.111341 14.449679 4.328429 24 C 2.458217 6.738727 8.669644 5.389338 5.515995 25 C 6.440691 1.321883 1.355364 11.802841 4.085029 26 C 3.736026 7.974317 9.821185 4.831787 6.818830 27 C 2.841343 6.461862 8.566288 4.832337 5.546904 28 C 4.873836 8.821038 10.747632 3.509329 7.912092 29 C 4.223940 7.475629 9.609772 3.509784 6.841082 30 C 5.069638 8.599625 10.652121 2.595178 7.922592 31 C 6.470778 9.730612 11.798749 1.159995 9.244078 32 H 3.327950 4.961057 5.978746 10.940139 2.140764 33 H 2.963730 2.720383 4.198922 9.368170 2.164691 34 H 3.990882 3.305023 3.917091 10.997610 2.197736 35 H 2.808396 5.334567 7.110492 9.347185 2.829943 36 H 4.068594 5.512337 6.830482 11.091650 2.771301 37 H 3.275022 6.411618 7.883656 10.194430 3.500352 38 H 3.769393 1.992604 4.082463 9.652703 1.934929 39 H 5.246960 3.539897 4.826338 11.463889 2.713423 40 H 7.577863 5.922486 5.387750 15.027264 4.725764 41 H 7.554750 5.218161 5.569279 13.929841 4.711396 42 H 6.375063 3.227743 2.152829 12.896985 3.924985 43 H 3.356721 7.350444 8.732441 7.730759 5.807829 44 H 7.161908 2.101101 2.150392 12.001512 4.923954 45 H 4.091006 8.430913 10.131222 5.633759 7.126048 46 H 2.472442 5.646785 7.817671 5.649995 4.744254 47 H 5.836497 9.802070 11.669221 3.492063 8.899975 48 H 4.856358 7.560147 9.748530 3.492509 7.154079 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837933 4.492072 17 C 3.567078 3.638466 1.394848 3.628317 4.912651 18 C 3.672788 4.411620 5.890164 4.293272 2.217671 19 C 4.447781 4.387819 2.448943 4.861000 5.831816 20 C 4.744646 4.798007 2.438514 4.689438 6.168601 21 C 4.829774 2.528393 3.456410 6.032856 5.414050 22 C 3.915460 4.551106 6.181999 4.770536 2.436317 23 C 5.075506 5.073313 2.792492 5.193670 6.529371 24 C 4.941022 5.523465 7.021082 5.352732 3.585955 25 C 5.612395 3.475155 4.082749 6.531269 6.171758 26 C 6.160051 6.702971 8.326555 6.588486 4.722503 27 C 5.225901 5.710173 7.008907 5.442205 4.126464 28 C 7.353929 7.816611 9.424305 7.674057 5.972486 29 C 6.587285 6.980543 8.277390 6.710085 5.511157 30 C 7.538319 7.938254 9.403752 7.727717 6.302813 31 C 8.919025 9.261885 10.705486 9.041718 7.719918 32 H 1.093368 2.820440 2.635098 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624548 34 H 2.746430 1.088995 2.863235 4.224681 3.072408 35 H 2.167554 4.191488 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424251 2.713649 3.780720 3.754850 39 H 3.754689 3.880222 2.130412 3.633862 4.938890 40 H 5.160677 5.067999 3.424297 5.641548 6.474508 41 H 5.625712 5.706005 3.422495 5.392212 7.024276 42 H 4.987968 2.864162 3.752809 6.272088 5.569137 43 H 4.950313 5.421720 7.181566 5.813784 3.495954 44 H 6.467524 4.458264 4.880725 7.254566 7.021149 45 H 6.338555 6.920680 8.607351 6.861660 4.845958 46 H 4.582930 5.062989 6.147821 4.727770 3.726463 47 H 8.289247 8.742343 10.415583 8.629915 6.866057 48 H 7.054459 7.380055 8.513187 7.064659 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796717 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512285 4.146551 6.839062 4.231711 4.779644 22 C 6.655569 7.280650 1.367525 8.010992 8.550831 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900564 7.769794 1.475712 9.254081 9.142634 25 C 4.684463 4.172289 7.311650 5.295922 4.835149 26 C 9.124129 9.134327 2.510018 10.489403 10.501573 27 C 8.073753 7.529230 2.484028 9.380218 8.907352 28 C 10.313421 10.123090 3.780479 11.671386 11.503198 29 C 9.392542 8.694768 3.763652 10.680786 10.061237 30 C 10.435014 9.928209 4.269689 11.759732 11.305441 31 C 11.782749 11.147587 5.704849 13.092450 12.514355 32 H 2.751609 3.851138 4.310073 3.981718 4.821364 33 H 4.138240 4.472318 3.619746 5.461278 5.724283 34 H 2.923682 4.160078 4.698841 4.202640 5.157659 35 H 4.564353 3.834104 4.110072 5.586232 4.990223 36 H 3.375658 3.006519 5.356523 4.162629 3.855307 37 H 4.557291 4.631802 4.321659 5.525753 5.585542 38 H 3.997459 2.872342 4.913093 5.045453 4.186701 39 H 3.350802 1.082976 6.587389 3.865986 2.145374 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839261 2.163305 8.902047 3.399868 1.083115 42 H 3.413529 4.633200 7.090588 4.060049 5.146680 43 H 7.572858 8.317718 2.212360 8.918019 9.575062 44 H 5.568933 4.711319 8.037565 6.063928 5.265376 45 H 9.262039 9.535399 2.740324 10.627924 10.875489 46 H 7.296809 6.558434 2.673269 8.561111 7.928200 47 H 11.252776 11.158093 4.654791 12.618397 12.535918 48 H 9.717879 8.765489 4.630823 10.952276 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887872 0.000000 23 C 4.793424 8.844293 0.000000 24 C 7.843015 2.537890 9.783420 0.000000 25 C 2.091290 7.716074 5.337620 8.015741 0.000000 26 C 8.968695 3.031558 11.090656 1.400533 9.218989 27 C 7.911912 3.763489 9.721624 1.400282 7.722828 28 C 9.999157 4.411651 12.189206 2.421700 10.038001 29 C 9.059703 4.946478 10.951975 2.422021 8.678084 30 C 10.041097 5.207925 12.127722 2.794161 9.793680 31 C 11.273098 6.619129 13.399419 4.229344 10.874267 32 H 4.832732 4.221099 4.846602 5.693979 5.970466 33 H 3.238944 3.841584 6.110543 4.617483 3.884539 34 H 2.644525 4.519287 5.146417 5.957405 4.136241 35 H 6.343439 4.880627 5.735278 4.918600 6.513561 36 H 6.019892 5.791770 4.337519 6.413350 6.495723 37 H 6.910564 4.657007 5.955660 5.393440 7.551916 38 H 3.704658 5.656259 5.087346 5.588753 3.184480 39 H 4.595845 7.261605 3.369154 7.389788 4.182830 40 H 4.722244 8.516207 2.161390 9.973717 6.026514 41 H 5.584053 9.420635 2.144255 9.811983 5.308932 42 H 1.080325 6.935635 4.875539 8.213657 3.150649 43 H 7.626891 1.079885 9.814545 2.942673 8.520660 44 H 3.135550 8.553155 5.900940 8.605798 1.080411 45 H 9.184369 2.744552 11.344309 2.162202 9.659432 46 H 7.222125 4.025523 8.807353 2.146585 6.913885 47 H 10.899297 5.074798 13.184723 3.404352 11.000547 48 H 9.327081 5.884772 11.093232 3.404991 8.707526 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803830 6.149356 8.073741 7.527824 8.391052 33 H 5.757604 4.828403 6.832257 6.067003 6.965597 34 H 7.023563 6.362677 8.230839 7.672770 8.517503 35 H 6.212405 4.762323 7.163775 5.942891 7.048842 36 H 7.669823 6.423090 8.738896 7.661773 8.736554 37 H 6.492484 5.654669 7.606932 6.901295 7.786399 38 H 6.948234 5.177900 7.789920 6.254257 7.489526 39 H 8.782827 6.971211 9.663836 8.044083 9.336609 40 H 11.151024 10.207423 12.381740 11.535248 12.558782 41 H 11.193727 9.449264 12.122594 10.524526 11.819428 42 H 9.271002 8.448562 10.383649 9.653964 10.558286 43 H 2.929453 4.299335 4.257880 5.300032 5.282873 44 H 9.812802 8.162344 10.524534 8.998498 10.153342 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279986 3.311364 0.000000 34 H 9.881810 2.593475 1.778241 0.000000 35 H 8.298187 3.058453 4.283876 4.731156 0.000000 36 H 10.024256 2.492571 4.743948 4.530550 1.775879 37 H 9.105294 2.474347 4.898133 4.856639 1.774418 38 H 8.656543 4.034875 2.572728 3.479123 3.481585 39 H 10.487016 4.307078 4.508512 4.617227 3.520239 40 H 13.918213 4.511743 6.141408 4.678047 6.461727 41 H 12.964783 5.797375 6.571421 6.157463 5.546200 42 H 11.838524 4.756464 3.632030 2.540594 6.742337 43 H 6.622785 5.156423 4.671935 5.293529 5.938730 44 H 11.138759 6.907504 4.774813 5.187907 7.120416 45 H 4.583627 6.828192 6.012226 7.076425 6.644663 46 H 4.597344 5.589876 4.283431 5.827718 3.960777 47 H 2.675813 8.947571 7.746804 9.088843 8.163843 48 H 2.675812 8.060002 6.517777 8.175839 6.188207 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815739 0.000000 39 H 3.152698 4.691586 2.393512 0.000000 40 H 4.970408 6.179285 6.022932 4.948348 0.000000 41 H 4.520322 6.286946 4.733636 2.493933 4.298068 42 H 6.245957 7.042939 4.522041 5.253981 4.318957 43 H 6.830347 5.623617 6.644744 8.319431 9.355961 44 H 7.183447 8.308052 3.708322 4.557411 6.825445 45 H 7.949713 6.655135 7.500155 9.294539 11.201778 46 H 5.631639 5.100263 4.219349 5.944361 9.440621 47 H 9.706810 8.492876 8.836177 10.724671 13.291490 48 H 7.932207 7.349021 6.309673 8.009350 11.864022 41 42 43 44 45 41 H 0.000000 42 H 6.041813 0.000000 43 H 10.463838 7.606689 0.000000 44 H 5.539509 4.166573 9.360726 0.000000 45 H 11.637238 9.364777 2.295251 10.334974 0.000000 46 H 8.426140 7.828029 4.765980 7.323320 4.294927 47 H 13.175609 11.237186 4.714644 11.497338 2.454825 48 H 10.460095 10.014913 6.315963 8.904731 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237457521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816290581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000580 -0.000003391 -0.000002278 2 9 0.000000372 -0.000002276 -0.000000380 3 9 -0.000000436 0.000001999 0.000000435 4 8 -0.000000283 0.000001651 0.000000572 5 7 0.000000199 -0.000000862 0.000003468 6 7 0.000000027 -0.000000321 -0.000001666 7 7 -0.000000105 0.000000511 0.000004435 8 7 0.000000132 -0.000000721 0.000005523 9 7 -0.000000356 0.000001911 -0.000000569 10 6 -0.000000116 0.000000206 0.000000257 11 6 0.000000022 -0.000000405 -0.000001760 12 6 0.000000214 -0.000001224 0.000001490 13 6 -0.000000204 0.000000597 0.000000244 14 6 -0.000000290 0.000001197 -0.000003052 15 6 0.000000117 -0.000001292 -0.000001872 16 6 0.000000224 -0.000000489 -0.000000243 17 6 -0.000000302 0.000002381 0.000000729 18 6 0.000000307 -0.000001537 -0.000001698 19 6 0.000000002 -0.000000178 0.000000032 20 6 -0.000000453 0.000002889 0.000000616 21 6 0.000000657 -0.000001985 0.000004097 22 6 0.000000502 -0.000003285 -0.000002197 23 6 -0.000000215 0.000001546 0.000000528 24 6 0.000000061 -0.000000782 -0.000001605 25 6 0.000000032 0.000000851 0.000005414 26 6 0.000000259 -0.000001764 -0.000002034 27 6 -0.000000182 0.000000864 -0.000000758 28 6 0.000000173 -0.000001099 -0.000001798 29 6 -0.000000341 0.000001633 -0.000000576 30 6 -0.000000110 0.000000589 -0.000000987 31 6 -0.000000199 0.000001383 -0.000000802 32 1 0.000000236 -0.000001411 -0.000002174 33 1 0.000000301 -0.000001513 0.000001624 34 1 0.000000503 -0.000002539 0.000001030 35 1 -0.000000441 0.000002159 -0.000002728 36 1 -0.000000364 0.000001744 -0.000003054 37 1 -0.000000209 0.000000682 -0.000004441 38 1 -0.000000244 0.000001762 0.000001903 39 1 -0.000000579 0.000003406 0.000000810 40 1 0.000000203 -0.000001175 -0.000000184 41 1 -0.000000733 0.000004226 0.000000925 42 1 0.000000547 -0.000002857 0.000003737 43 1 0.000000696 -0.000004385 -0.000002340 44 1 -0.000000156 0.000001665 0.000006570 45 1 0.000000490 -0.000003108 -0.000002628 46 1 -0.000000299 0.000001677 -0.000000452 47 1 0.000000268 -0.000001866 -0.000002166 48 1 -0.000000507 0.000002935 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000070 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= -1.00D-11 DEPred=-9.21D-12 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00326 0.00331 0.00524 0.00576 Eigenvalues --- 0.00805 0.00938 0.01193 0.01407 0.01491 Eigenvalues --- 0.01664 0.01836 0.01942 0.02094 0.02101 Eigenvalues --- 0.02151 0.02158 0.02177 0.02193 0.02199 Eigenvalues --- 0.02212 0.02215 0.02219 0.02224 0.02251 Eigenvalues --- 0.02260 0.02276 0.02288 0.02308 0.02468 Eigenvalues --- 0.02510 0.02635 0.02715 0.03228 0.03890 Eigenvalues --- 0.04927 0.05115 0.05353 0.05558 0.05611 Eigenvalues --- 0.05695 0.05998 0.06460 0.06564 0.06973 Eigenvalues --- 0.07588 0.08313 0.08413 0.09316 0.12507 Eigenvalues --- 0.14640 0.15176 0.15591 0.15932 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16037 0.16066 0.16176 0.16374 0.17144 Eigenvalues --- 0.17471 0.19384 0.20124 0.21953 0.22274 Eigenvalues --- 0.22761 0.23006 0.23310 0.23867 0.23980 Eigenvalues --- 0.24203 0.24704 0.24763 0.24996 0.25134 Eigenvalues --- 0.25317 0.25619 0.25875 0.26511 0.27344 Eigenvalues --- 0.28094 0.29003 0.29436 0.30417 0.31827 Eigenvalues --- 0.32448 0.32863 0.33671 0.34471 0.34517 Eigenvalues --- 0.34538 0.34605 0.34689 0.34863 0.35067 Eigenvalues --- 0.35406 0.35489 0.35518 0.35567 0.35648 Eigenvalues --- 0.35730 0.35752 0.36003 0.36064 0.36203 Eigenvalues --- 0.36431 0.40295 0.41352 0.42007 0.42679 Eigenvalues --- 0.43097 0.43491 0.44307 0.45806 0.46393 Eigenvalues --- 0.46540 0.46856 0.47421 0.47639 0.47848 Eigenvalues --- 0.47929 0.48986 0.49617 0.50091 0.51828 Eigenvalues --- 0.52696 0.53681 0.54900 0.56365 0.60999 Eigenvalues --- 0.64906 0.65993 1.28659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-9.35944178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79354583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91845 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00001 -0.00001 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 0.00000 0.00000 -0.00000 -0.00000 -0.75743 D7 1.35575 0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 -0.00000 0.00000 -0.00002 -0.00002 3.03742 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00002 -0.00002 -1.02796 D11 1.05841 -0.00000 0.00000 -0.00002 -0.00002 1.05840 D12 3.12154 -0.00000 0.00000 -0.00002 -0.00002 3.12152 D13 1.97338 -0.00000 0.00000 -0.00004 -0.00004 1.97334 D14 -2.22345 -0.00000 0.00000 -0.00004 -0.00004 -2.22349 D15 -0.16032 -0.00000 0.00000 -0.00004 -0.00004 -0.16036 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00002 0.00002 -3.02900 D19 0.11910 0.00000 0.00000 0.00002 0.00002 0.11913 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00001 0.00001 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13553 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 -0.00000 0.00000 -0.00001 -0.00001 1.25050 D32 -2.98703 0.00000 0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00001 -0.00001 1.22534 D36 1.17484 -0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00001 -0.00001 -0.89101 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 -0.00000 0.00000 -0.00000 -0.00000 0.06359 D50 1.14876 0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 0.00000 0.00000 0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16521 -0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22228 0.00000 0.00000 0.00000 0.00000 -1.22227 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17095 D66 0.95996 -0.00000 0.00000 0.00000 0.00000 0.95996 D67 -0.10476 0.00000 0.00000 0.00001 0.00001 -0.10475 D68 3.02616 -0.00000 0.00000 0.00000 0.00000 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92631 0.00000 0.00000 0.00007 0.00007 -2.92624 D90 0.21691 0.00000 0.00000 0.00007 0.00007 0.21698 D91 0.22995 0.00000 0.00000 0.00007 0.00007 0.23002 D92 -2.91002 0.00000 0.00000 0.00007 0.00007 -2.90995 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11918 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00001 -0.00001 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.767703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763222 -1.701237 2.596216 2 9 0 -3.549691 -0.999952 1.766492 3 9 0 -6.991841 -0.956919 -1.399038 4 8 0 -0.814825 0.236529 -1.265596 5 7 0 -2.119253 2.019146 0.700692 6 7 0 1.555788 -1.052654 0.249865 7 7 0 -1.848962 2.725785 -0.421570 8 7 0 -3.658858 3.572134 0.623440 9 7 0 8.633208 0.990202 -1.670521 10 6 0 -1.514160 -0.222344 -0.134549 11 6 0 -0.878707 -1.580815 0.288868 12 6 0 -1.367245 0.817543 1.004068 13 6 0 -2.998761 -0.433025 -0.467690 14 6 0 -0.818957 -2.561846 -0.886488 15 6 0 0.489518 -1.408345 0.897843 16 6 0 -3.943042 -0.806165 0.487317 17 6 0 -3.470906 -0.247437 -1.767011 18 6 0 2.659051 -0.984237 1.074826 19 6 0 -5.286130 -0.988500 0.208116 20 6 0 -4.810058 -0.419757 -2.100290 21 6 0 -3.203884 2.529753 1.300484 22 6 0 2.417623 -1.300324 2.383232 23 6 0 -5.695380 -0.787385 -1.100690 24 6 0 3.954104 -0.573977 0.498417 25 6 0 -2.799317 3.644589 -0.422003 26 6 0 5.152300 -0.726661 1.207296 27 6 0 3.990538 -0.016947 -0.785786 28 6 0 6.357738 -0.323992 0.655530 29 6 0 5.190577 0.387224 -1.349126 30 6 0 6.379795 0.236070 -0.627273 31 6 0 7.625999 0.652853 -1.204350 32 1 0 -1.530182 -1.997591 1.061740 33 1 0 -0.313103 1.081646 1.107611 34 1 0 -1.735298 0.429403 1.952643 35 1 0 -0.160352 -2.178883 -1.666783 36 1 0 -1.815118 -2.714655 -1.308395 37 1 0 -0.436391 -3.527051 -0.546602 38 1 0 -1.012753 1.183325 -1.366067 39 1 0 -2.758108 0.033439 -2.532430 40 1 0 -5.983031 -1.275020 0.985234 41 1 0 -5.163953 -0.273254 -3.113420 42 1 0 -3.613258 2.120634 2.212699 43 1 0 3.102545 -1.307143 3.218090 44 1 0 -2.866925 4.390552 -1.200628 45 1 0 5.152812 -1.174339 2.194820 46 1 0 3.064251 0.097274 -1.336087 47 1 0 7.280747 -0.447003 1.210414 48 1 0 5.210231 0.820172 -2.342789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447635 0.000000 3 F 8.755402 4.676626 0.000000 4 O 4.599866 4.266373 6.292667 0.000000 5 N 5.073748 3.506714 6.083416 2.957287 0.000000 6 N 2.560114 5.326242 8.705747 3.094903 4.810939 7 N 5.960626 4.643405 6.400543 2.824574 1.353465 8 N 7.159265 4.714070 5.975911 4.773180 2.188178 9 N 9.348025 12.813929 15.748242 9.486691 11.058787 10 C 3.851061 2.891716 5.669526 1.406734 2.467396 11 C 2.834481 3.107238 6.372495 2.392317 3.829918 12 C 3.663069 2.940688 6.368651 2.407098 1.449622 13 C 5.014817 2.369915 4.133590 2.419615 2.855135 14 C 3.920863 4.115182 6.398672 2.823942 5.019502 15 C 1.745042 4.151692 7.839017 3.014530 4.311873 16 C 5.234265 1.352245 3.588347 3.734389 3.369588 17 C 6.251329 3.613603 3.610506 2.745980 3.613022 18 C 2.534341 6.247169 9.962955 4.362988 5.656189 19 C 6.542604 2.333213 2.343799 4.864678 4.395188 20 C 7.400054 4.108181 2.353821 4.133922 4.586303 21 C 5.942905 3.577089 5.813168 4.189421 1.340483 22 C 1.715557 6.006615 10.146995 5.111222 5.867970 23 C 7.497718 3.587464 1.341106 4.989530 4.889814 24 C 3.981609 7.622100 11.115787 5.148918 6.606881 25 C 7.097830 5.188867 6.301248 4.032956 2.089257 26 C 4.705625 8.724221 12.422808 6.530660 7.789197 27 C 4.968938 8.020940 11.039578 4.835906 6.609451 28 C 6.079612 9.992413 13.521580 7.446514 8.794982 29 C 6.287198 9.382090 12.256448 6.007873 7.765212 30 C 6.759433 10.288467 13.446914 7.222881 8.785025 31 C 8.190468 11.681341 14.707499 8.451307 10.023267 32 H 2.775273 2.360164 6.080144 3.304471 4.075726 33 H 3.334495 3.904187 7.419204 2.568670 2.075251 34 H 3.346104 2.317268 6.386462 3.352840 2.059633 35 H 4.387972 4.966374 6.945080 2.534463 5.202469 36 H 4.787572 3.924778 5.467752 3.116394 5.151486 37 H 3.827528 4.629176 7.092683 3.850286 5.928581 38 H 5.212913 4.584286 6.350687 0.972467 2.488861 39 H 6.458473 4.491684 4.493316 2.328618 3.847628 40 H 6.949018 2.570442 2.608378 5.836212 5.085399 41 H 8.352872 5.191095 2.597629 4.752814 5.391915 42 H 5.823002 3.152967 5.825015 4.845577 2.128031 43 H 2.452442 6.815698 11.105726 6.150785 6.683462 44 H 8.043872 6.190921 6.756460 4.633707 3.130111 45 H 4.439284 8.714783 12.667111 7.041145 8.081689 46 H 4.898202 7.387430 10.111393 3.882214 5.891585 47 H 6.780243 10.858792 14.518128 8.493300 9.731480 48 H 7.108247 9.845572 12.366863 6.148356 8.026310 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.980026 2.254789 0.000000 9 N 7.612556 10.698038 12.768066 0.000000 10 C 3.203400 2.980929 4.424064 10.334338 0.000000 11 C 2.491434 4.471345 5.864645 10.046186 1.558373 12 C 3.551139 2.430202 3.603351 10.353371 1.548998 13 C 4.652177 3.361881 4.203283 11.780283 1.536038 14 C 3.034530 5.407042 6.926084 10.127940 2.553819 15 C 1.297430 4.929541 6.487641 8.869566 2.546990 16 C 5.509472 4.205463 4.389624 12.885855 2.574303 17 C 5.475748 3.644306 4.509846 12.167605 2.548415 18 C 1.379286 6.027076 7.802579 6.864830 4.411208 19 C 6.842346 5.099660 4.860030 14.184234 3.864217 20 C 6.815261 4.634719 4.967812 13.523834 3.842662 21 C 6.049126 2.199934 1.323611 12.300968 3.533911 22 C 2.314164 6.502324 7.985070 7.766139 4.791678 23 C 7.380638 5.253427 5.111307 14.449670 4.328430 24 C 2.458217 6.738723 8.669664 5.389337 5.515995 25 C 6.440687 1.321883 1.355364 11.802847 4.085025 26 C 3.736020 7.974351 9.821254 4.831787 6.818839 27 C 2.841350 6.461811 8.566253 4.832337 5.546891 28 C 4.873832 8.821067 10.747699 3.509327 7.912100 29 C 4.223944 7.475583 9.609743 3.509784 6.841071 30 C 5.069637 8.599619 10.652143 2.595178 7.922590 31 C 6.470777 9.730606 11.798772 1.159995 9.244076 32 H 3.327951 4.961060 5.978730 10.940139 2.140764 33 H 2.963735 2.720377 4.198932 9.368183 2.164691 34 H 3.990889 3.305023 3.917093 10.997624 2.197736 35 H 2.808393 5.334579 7.110476 9.347182 2.829944 36 H 4.068591 5.512350 6.830453 11.091646 2.771301 37 H 3.275023 6.411626 7.883636 10.194429 3.500352 38 H 3.769382 1.992612 4.082453 9.652696 1.934928 39 H 5.246948 3.539915 4.826306 11.463872 2.713423 40 H 7.577864 5.922505 5.387725 15.027265 4.725765 41 H 7.554738 5.218185 5.569241 13.929821 4.711396 42 H 6.375070 3.227742 2.152829 12.897022 3.924963 43 H 3.356721 7.350446 8.732475 7.730753 5.807834 44 H 7.161901 2.101101 2.150393 12.001510 4.923952 45 H 4.090994 8.430973 10.131326 5.633759 7.126062 46 H 2.472456 5.646687 7.817582 5.649995 4.744227 47 H 5.836491 9.802120 11.669317 3.492061 8.899988 48 H 4.856366 7.560070 9.748465 3.492509 7.154062 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528208 0.000000 14 C 1.532140 3.910894 3.075519 0.000000 15 C 1.507526 2.900591 3.870920 2.495298 0.000000 16 C 3.166957 3.088396 1.393893 3.837924 4.492075 17 C 3.567076 3.638468 1.394848 3.628311 4.912648 18 C 3.672787 4.411630 5.890163 4.293267 2.217670 19 C 4.447779 4.387822 2.448943 4.860988 5.831818 20 C 4.744645 4.798010 2.438515 4.689429 6.168599 21 C 4.829761 2.528392 3.456381 6.032836 5.414051 22 C 3.915460 4.551119 6.182005 4.770530 2.436316 23 C 5.075504 5.073317 2.792492 5.193659 6.529371 24 C 4.941022 5.523475 7.021080 5.352728 3.585954 25 C 5.612391 3.475155 4.082744 6.531264 6.171756 26 C 6.160043 6.703010 8.326560 6.588456 4.722498 27 C 5.225907 5.710149 7.008895 5.442233 4.126468 28 C 7.353923 7.816646 9.424309 7.674032 5.972482 29 C 6.587291 6.980525 8.277378 6.710108 5.511160 30 C 7.538317 7.938263 9.403748 7.727714 6.302812 31 C 8.919024 9.261894 10.705482 9.041715 7.719917 32 H 1.093368 2.820435 2.635099 2.149376 2.110275 33 H 2.842349 1.091644 3.462450 4.184180 2.624549 34 H 2.746429 1.088995 2.863238 4.224679 3.072414 35 H 2.167554 4.191492 3.541527 1.090542 2.755607 36 H 2.171109 4.245527 2.704373 1.092563 3.447504 37 H 2.163675 4.706014 4.018080 1.092474 2.726288 38 H 3.224476 2.424252 2.713650 3.780722 3.754844 39 H 3.754689 3.880223 2.130412 3.633860 4.938885 40 H 5.160675 5.068003 3.424297 5.641536 6.474512 41 H 5.625710 5.706008 3.422495 5.392205 7.024272 42 H 4.987948 2.864159 3.752768 6.272057 5.569139 43 H 4.950313 5.421735 7.181573 5.813778 3.495954 44 H 6.467522 4.458264 4.880725 7.254564 7.021146 45 H 6.338540 6.920739 8.607360 6.861608 4.845949 46 H 4.582944 5.062931 6.147800 4.727828 3.726470 47 H 8.289238 8.742393 10.415590 8.629877 6.866052 48 H 7.054469 7.380018 8.513170 7.064699 6.144357 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630574 6.796711 0.000000 19 C 1.383865 2.783045 7.992315 0.000000 20 C 2.756217 1.390718 8.135575 2.424634 0.000000 21 C 3.512257 4.146519 6.839083 4.231680 4.779609 22 C 6.655580 7.280650 1.367525 8.011003 8.550832 23 C 2.364911 2.384075 8.635284 1.385968 1.384972 24 C 7.900567 7.769786 1.475712 9.254082 9.142626 25 C 4.684462 4.172283 7.311656 5.295923 4.835145 26 C 9.124141 9.134322 2.510017 10.489411 10.501566 27 C 8.073745 7.529215 2.484027 9.380209 8.907338 28 C 10.313431 10.123083 3.780479 11.671393 11.503190 29 C 9.392534 8.694751 3.763651 10.680777 10.061220 30 C 10.435015 9.928196 4.269687 11.759730 11.305428 31 C 11.782750 11.147574 5.704848 13.092447 12.514340 32 H 2.751609 3.851140 4.310073 3.981719 4.821367 33 H 4.138243 4.472319 3.619758 5.461281 5.724285 34 H 2.923686 4.160081 4.698856 4.202645 5.157662 35 H 4.564345 3.834096 4.110065 5.586220 4.990212 36 H 3.375644 3.006514 5.356518 4.162612 3.855297 37 H 4.557281 4.631797 4.321654 5.525740 5.585534 38 H 3.997461 2.872343 4.913087 5.045456 4.186703 39 H 3.350802 1.082976 6.587379 3.865986 2.145374 40 H 2.151581 3.865430 8.647437 1.082440 3.409955 41 H 3.839260 2.163306 8.902038 3.399869 1.083115 42 H 3.413482 4.633155 7.090616 4.059996 5.146629 43 H 7.572872 8.317720 2.212360 8.918034 9.575066 44 H 5.568937 4.711320 8.037565 6.063935 5.265380 45 H 9.262056 9.535395 2.740323 10.627936 10.875483 46 H 7.296791 6.558414 2.673267 8.561093 7.928181 47 H 11.252792 11.158088 4.654792 12.618408 12.535911 48 H 9.717865 8.765469 4.630822 10.952260 10.099625 21 22 23 24 25 21 C 0.000000 22 C 6.887901 0.000000 23 C 4.793391 8.844300 0.000000 24 C 7.843038 2.537889 9.783416 0.000000 25 C 2.091290 7.716086 5.337620 8.015746 0.000000 26 C 8.968764 3.031563 11.090656 1.400534 9.219038 27 C 7.911885 3.763482 9.721612 1.400282 7.722780 28 C 9.999222 4.411653 12.189204 2.421700 10.038047 29 C 9.059682 4.946472 10.951962 2.422021 8.678041 30 C 10.041122 5.207922 12.127713 2.794160 9.793684 31 C 11.273124 6.619126 13.399410 4.229343 10.874271 32 H 4.832714 4.221100 4.846605 5.693980 5.970461 33 H 3.238955 3.841596 6.110546 4.617496 3.884541 34 H 2.644528 4.519305 5.146422 5.957420 4.136242 35 H 6.343423 4.880619 5.735265 4.918594 6.513558 36 H 6.019862 5.791765 4.337504 6.413346 6.495716 37 H 6.910544 4.656998 5.955648 5.393437 7.551912 38 H 3.704648 5.656256 5.087349 5.588746 3.184476 39 H 4.595816 7.261601 3.369154 7.389775 4.182822 40 H 4.722218 8.516222 2.161390 9.973721 6.026517 41 H 5.584019 9.420634 2.144255 9.811971 5.308928 42 H 1.080325 6.935673 4.875485 8.213688 3.150650 43 H 7.626928 1.079885 9.814555 2.942670 8.520675 44 H 3.135550 8.553161 5.900948 8.605797 1.080411 45 H 9.184471 2.744564 11.344311 2.162201 9.659513 46 H 7.222048 4.025512 8.807336 2.146585 6.913785 47 H 10.899389 5.074804 13.184724 3.404352 11.000619 48 H 9.327028 5.884764 11.093215 3.404991 8.707446 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788424 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453949 2.454140 1.435183 32 H 6.803824 6.149362 8.073737 7.527829 8.391051 33 H 5.757651 4.828374 6.832300 6.066982 6.965609 34 H 7.023606 6.362659 8.230878 7.672757 8.517516 35 H 6.212371 4.762353 7.163746 5.942916 7.048837 36 H 7.669794 6.423114 8.738871 7.661793 8.736550 37 H 6.492443 5.654709 7.606898 6.901330 7.786397 38 H 6.948246 5.177866 7.789929 6.254227 7.489517 39 H 8.782816 6.971192 9.663824 8.044063 9.336592 40 H 11.151037 10.207416 12.381751 11.535242 12.558784 41 H 11.193714 9.449247 12.122579 10.524507 11.819410 42 H 9.271080 8.448543 10.383725 9.653953 10.558320 43 H 2.929463 4.299321 4.257885 5.300020 5.282868 44 H 9.812845 8.162288 10.524574 8.998445 10.153338 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408197 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279999 3.311358 0.000000 34 H 9.881823 2.593469 1.778240 0.000000 35 H 8.298183 3.058454 4.283883 4.731158 0.000000 36 H 10.024253 2.492571 4.743948 4.530546 1.775879 37 H 9.105293 2.474346 4.898134 4.856636 1.774418 38 H 8.656535 4.034874 2.572728 3.479124 3.481589 39 H 10.486999 4.307081 4.508512 4.617229 3.520234 40 H 13.918214 4.511744 6.141412 4.678052 6.461715 41 H 12.964764 5.797378 6.571423 6.157466 5.546188 42 H 11.838560 4.756437 3.632043 2.540595 6.742313 43 H 6.622779 5.156425 4.671946 5.293550 5.938721 44 H 11.138755 6.907501 4.774812 5.187909 7.120416 45 H 4.583627 6.828179 6.012297 7.076490 6.644607 46 H 4.597344 5.589888 4.283360 5.827669 3.960847 47 H 2.675812 8.947564 7.746864 9.088898 8.163800 48 H 2.675813 8.060011 6.517734 8.175807 6.188253 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980121 4.815740 0.000000 39 H 3.152699 4.691585 2.393513 0.000000 40 H 4.970391 6.179270 6.022935 4.948348 0.000000 41 H 4.520315 6.286938 4.733638 2.493933 4.298068 42 H 6.245914 7.042910 4.522028 5.253942 4.318908 43 H 6.830342 5.623608 6.644742 8.319428 9.355981 44 H 7.183445 8.308049 3.708319 4.557408 6.825454 45 H 7.949663 6.655061 7.500179 9.294529 11.201797 46 H 5.631692 5.100344 4.219285 5.944339 9.440606 47 H 9.706772 8.492822 8.836196 10.724659 13.291506 48 H 7.932245 7.349080 6.309628 8.009328 11.864009 41 42 43 44 45 41 H 0.000000 42 H 6.041763 0.000000 43 H 10.463839 7.606738 0.000000 44 H 5.539513 4.166574 9.360735 0.000000 45 H 11.637225 9.364889 2.295281 10.335050 0.000000 46 H 8.426122 7.827962 4.765961 7.323212 4.294926 47 H 13.175595 11.237290 4.714656 11.497405 2.454828 48 H 10.460074 10.014871 6.315948 8.904639 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478157 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833776 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241143443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819975719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 0.000001 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3552 803. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2414 927. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000003548 -0.000002455 2 9 0.000000403 -0.000002274 -0.000000230 3 9 -0.000000538 0.000002022 0.000000365 4 8 -0.000000507 0.000001924 0.000000537 5 7 -0.000000586 -0.000000685 0.000003014 6 7 -0.000000299 -0.000000770 -0.000001254 7 7 0.000000284 0.000000470 0.000003691 8 7 0.000000533 -0.000001022 0.000005710 9 7 -0.000000736 0.000001806 -0.000000394 10 6 0.000000023 -0.000000040 0.000000461 11 6 0.000000060 -0.000000156 -0.000001823 12 6 0.000000408 -0.000001503 0.000001130 13 6 -0.000000128 0.000000741 0.000000331 14 6 -0.000000280 0.000001095 -0.000003137 15 6 0.000000539 -0.000001072 -0.000001991 16 6 0.000000619 -0.000000469 0.000000067 17 6 -0.000000603 0.000002552 0.000000332 18 6 0.000000378 -0.000001241 -0.000001664 19 6 -0.000000662 -0.000000153 -0.000000499 20 6 -0.000000411 0.000002830 0.000000656 21 6 0.000000543 -0.000001519 0.000004514 22 6 0.000000621 -0.000003357 -0.000002178 23 6 0.000000165 0.000001540 0.000000809 24 6 0.000000187 -0.000000976 -0.000001569 25 6 0.000000109 0.000000369 0.000005862 26 6 0.000000242 -0.000001646 -0.000002257 27 6 -0.000000204 0.000000943 -0.000000817 28 6 -0.000000225 -0.000001075 -0.000001909 29 6 -0.000000079 0.000001448 -0.000000320 30 6 -0.000000184 0.000000644 -0.000001067 31 6 0.000000279 0.000001532 -0.000001019 32 1 0.000000190 -0.000001536 -0.000002029 33 1 0.000000302 -0.000001395 0.000001612 34 1 0.000000341 -0.000002570 0.000001132 35 1 -0.000000481 0.000002161 -0.000002627 36 1 -0.000000430 0.000001695 -0.000003087 37 1 -0.000000177 0.000000682 -0.000004504 38 1 -0.000000122 0.000001921 0.000001922 39 1 -0.000000554 0.000003375 0.000000804 40 1 0.000000332 -0.000001165 -0.000000123 41 1 -0.000000703 0.000004227 0.000001012 42 1 0.000000418 -0.000002766 0.000003779 43 1 0.000000779 -0.000004326 -0.000002318 44 1 -0.000000198 0.000001627 0.000006586 45 1 0.000000460 -0.000003075 -0.000002443 46 1 -0.000000326 0.000001608 -0.000000503 47 1 0.000000319 -0.000001795 -0.000002080 48 1 -0.000000509 0.000002921 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006586 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000125 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= 8.19D-12 DEPred=-3.77D-11 R=-2.17D-01 Trust test=-2.17D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00174 0.00321 0.00370 0.00540 0.00567 Eigenvalues --- 0.00809 0.00925 0.01201 0.01405 0.01488 Eigenvalues --- 0.01686 0.01841 0.01940 0.02089 0.02101 Eigenvalues --- 0.02150 0.02158 0.02170 0.02192 0.02199 Eigenvalues --- 0.02214 0.02215 0.02221 0.02228 0.02251 Eigenvalues --- 0.02260 0.02277 0.02288 0.02310 0.02466 Eigenvalues --- 0.02509 0.02640 0.02724 0.03162 0.03900 Eigenvalues --- 0.04935 0.05119 0.05332 0.05552 0.05611 Eigenvalues --- 0.05693 0.05973 0.06461 0.06542 0.06934 Eigenvalues --- 0.07607 0.08303 0.08449 0.09316 0.12476 Eigenvalues --- 0.14691 0.15232 0.15607 0.15936 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16017 Eigenvalues --- 0.16043 0.16073 0.16178 0.16382 0.17149 Eigenvalues --- 0.17464 0.19334 0.19956 0.21972 0.22231 Eigenvalues --- 0.22800 0.22946 0.23320 0.23887 0.24048 Eigenvalues --- 0.24203 0.24725 0.24828 0.24995 0.25155 Eigenvalues --- 0.25367 0.25653 0.25853 0.26549 0.27274 Eigenvalues --- 0.28159 0.28935 0.29452 0.30610 0.31845 Eigenvalues --- 0.32515 0.32890 0.33440 0.34512 0.34536 Eigenvalues --- 0.34569 0.34638 0.34725 0.34876 0.35059 Eigenvalues --- 0.35440 0.35489 0.35527 0.35568 0.35650 Eigenvalues --- 0.35733 0.35763 0.36009 0.36073 0.36206 Eigenvalues --- 0.36393 0.40274 0.41494 0.42008 0.42698 Eigenvalues --- 0.43129 0.43501 0.44393 0.45762 0.46310 Eigenvalues --- 0.46525 0.46845 0.47446 0.47646 0.47845 Eigenvalues --- 0.47915 0.48980 0.49618 0.50089 0.51919 Eigenvalues --- 0.52689 0.53674 0.54827 0.56354 0.61061 Eigenvalues --- 0.64936 0.65880 1.28861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.03943161D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42585 0.57415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91845 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 -0.00000 0.00001 0.00001 -2.84318 D6 -0.75743 0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35575 -0.00000 -0.00000 0.00001 0.00001 1.35576 D8 3.03742 0.00000 0.00001 0.00000 0.00001 3.03743 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 0.00000 0.00001 -0.00000 0.00000 -1.02795 D11 1.05840 0.00000 0.00001 -0.00000 0.00001 1.05840 D12 3.12152 0.00000 0.00001 -0.00000 0.00001 3.12153 D13 1.97334 0.00000 0.00002 -0.00000 0.00002 1.97336 D14 -2.22349 0.00000 0.00002 -0.00000 0.00002 -2.22347 D15 -0.16036 0.00000 0.00002 -0.00000 0.00002 -0.16034 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02900 -0.00000 -0.00001 -0.00000 -0.00001 -3.02902 D19 0.11913 -0.00000 -0.00001 -0.00000 -0.00002 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13411 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00000 0.00000 -0.92119 D31 1.25050 0.00000 0.00000 -0.00000 0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 -0.00000 0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 -0.00000 0.00000 -0.82031 D35 1.22534 0.00000 0.00000 -0.00000 0.00000 1.22534 D36 1.17484 0.00000 0.00000 -0.00000 0.00000 1.17484 D37 -2.93666 0.00000 0.00001 -0.00000 0.00000 -2.93666 D38 -0.89101 0.00000 0.00000 -0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 0.00000 0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00001 -1.99929 D52 -0.96994 -0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16521 -0.00000 -0.00000 -0.00001 -0.00001 2.16520 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00000 -0.00001 1.92999 D64 -1.22227 -0.00000 -0.00000 -0.00000 -0.00000 -1.22228 D65 -2.17095 -0.00000 -0.00000 -0.00000 -0.00001 -2.17096 D66 0.95996 0.00000 -0.00000 -0.00000 -0.00000 0.95996 D67 -0.10475 -0.00000 -0.00000 -0.00000 -0.00001 -0.10475 D68 3.02617 0.00000 -0.00000 -0.00000 -0.00000 3.02616 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92624 -0.00000 -0.00004 -0.00000 -0.00004 -2.92628 D90 0.21698 -0.00000 -0.00004 -0.00000 -0.00004 0.21694 D91 0.23002 -0.00000 -0.00004 -0.00000 -0.00004 0.22998 D92 -2.90995 -0.00000 -0.00004 -0.00000 -0.00004 -2.90999 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02403 0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 -0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.781826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763217 -1.701244 2.596207 2 9 0 -3.549686 -0.999970 1.766488 3 9 0 -6.991847 -0.956909 -1.399031 4 8 0 -0.814830 0.236532 -1.265601 5 7 0 -2.119254 2.019140 0.700694 6 7 0 1.555790 -1.052659 0.249860 7 7 0 -1.848967 2.725779 -0.421569 8 7 0 -3.658842 3.572145 0.623463 9 7 0 8.633210 0.990204 -1.670516 10 6 0 -1.514161 -0.222347 -0.134554 11 6 0 -0.878706 -1.580819 0.288857 12 6 0 -1.367247 0.817536 1.004066 13 6 0 -2.998764 -0.433026 -0.467692 14 6 0 -0.818956 -2.561844 -0.886504 15 6 0 0.489518 -1.408350 0.897834 16 6 0 -3.943041 -0.806173 0.487315 17 6 0 -3.470912 -0.247428 -1.767010 18 6 0 2.659050 -0.984240 1.074824 19 6 0 -5.286130 -0.988505 0.208118 20 6 0 -4.810066 -0.419744 -2.100285 21 6 0 -3.203872 2.529759 1.300501 22 6 0 2.417619 -1.300329 2.383228 23 6 0 -5.695385 -0.787380 -1.100685 24 6 0 3.954104 -0.573979 0.498416 25 6 0 -2.799312 3.644593 -0.421989 26 6 0 5.152293 -0.726615 1.207317 27 6 0 3.990546 -0.016995 -0.785807 28 6 0 6.357732 -0.323946 0.655553 29 6 0 5.190586 0.387176 -1.349144 30 6 0 6.379797 0.236070 -0.627270 31 6 0 7.626002 0.652854 -1.204346 32 1 0 -1.530180 -1.997601 1.061727 33 1 0 -0.313105 1.081639 1.107612 34 1 0 -1.735301 0.429393 1.952639 35 1 0 -0.160354 -2.178874 -1.666799 36 1 0 -1.815118 -2.714655 -1.308411 37 1 0 -0.436386 -3.527050 -0.546625 38 1 0 -1.012753 1.183329 -1.366063 39 1 0 -2.758117 0.033455 -2.532428 40 1 0 -5.983028 -1.275031 0.985236 41 1 0 -5.163964 -0.273233 -3.113413 42 1 0 -3.613242 2.120643 2.212719 43 1 0 3.102538 -1.307149 3.218088 44 1 0 -2.866921 4.390558 -1.200612 45 1 0 5.152800 -1.174253 2.194859 46 1 0 3.064265 0.097190 -1.336125 47 1 0 7.280735 -0.446919 1.210456 48 1 0 5.210247 0.820088 -2.342824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447624 0.000000 3 F 8.755398 4.676627 0.000000 4 O 4.599867 4.266373 6.292667 0.000000 5 N 5.073744 3.506719 6.083410 2.957284 0.000000 6 N 2.560113 5.326239 8.705751 3.094910 4.810941 7 N 5.960622 4.643409 6.400534 2.824567 1.353465 8 N 7.159257 4.714092 5.975930 4.773184 2.188177 9 N 9.348027 12.813928 15.748250 9.486698 11.058790 10 C 3.851058 2.891715 5.669526 1.406735 2.467395 11 C 2.834481 3.107236 6.372497 2.392318 3.829919 12 C 3.663065 2.940690 6.368647 2.407098 1.449622 13 C 5.014814 2.369915 4.133590 2.419615 2.855133 14 C 3.920865 4.115180 6.398678 2.823941 5.019501 15 C 1.745042 4.151687 7.839019 3.014533 4.311873 16 C 5.234257 1.352246 3.588348 3.734388 3.369588 17 C 6.251328 3.613604 3.610506 2.745980 3.613014 18 C 2.534341 6.247163 9.962957 4.362993 5.656187 19 C 6.542597 2.333214 2.343800 4.864678 4.395186 20 C 7.400052 4.108181 2.353821 4.133921 4.586295 21 C 5.942898 3.577110 5.813182 4.189426 1.340483 22 C 1.715558 6.006606 10.146994 5.111225 5.867965 23 C 7.497713 3.587463 1.341106 4.989530 4.889808 24 C 3.981609 7.622096 11.115790 5.148924 6.606881 25 C 7.097824 5.188879 6.301253 4.032956 2.089257 26 C 4.705625 8.724210 12.422811 6.530661 7.789175 27 C 4.968940 8.020945 11.039586 4.835920 6.609478 28 C 6.079612 9.992403 13.521583 7.446516 8.794963 29 C 6.287200 9.382094 12.256457 6.007886 7.765237 30 C 6.759435 10.288465 13.446921 7.222889 8.785027 31 C 8.190470 11.681339 14.707507 8.451314 10.023270 32 H 2.775271 2.360161 6.080146 3.304472 4.075729 33 H 3.334491 3.904187 7.419201 2.568671 2.075251 34 H 3.346101 2.317266 6.386455 3.352840 2.059632 35 H 4.387976 4.966371 6.945084 2.534460 5.202465 36 H 4.787573 3.924777 5.467761 3.116394 5.151487 37 H 3.827533 4.629175 7.092693 3.850285 5.928581 38 H 5.212910 4.584289 6.350691 0.972467 2.488857 39 H 6.458474 4.491685 4.493316 2.328617 3.847619 40 H 6.949009 2.570441 2.608380 5.836212 5.085398 41 H 8.352872 5.191095 2.597629 4.752814 5.391905 42 H 5.822996 3.152997 5.825036 4.845585 2.128032 43 H 2.452441 6.815687 11.105723 6.150788 6.683456 44 H 8.043867 6.190932 6.756463 4.633706 3.130111 45 H 4.439283 8.714766 12.667113 7.041143 8.081650 46 H 4.898206 7.387443 10.111403 3.882237 5.891638 47 H 6.780241 10.858778 14.518130 8.493299 9.731449 48 H 7.108250 9.845582 12.366873 6.148373 8.026351 6 7 8 9 10 6 N 0.000000 7 N 5.130281 0.000000 8 N 6.980027 2.254789 0.000000 9 N 7.612556 10.698043 12.768058 0.000000 10 C 3.203403 2.980925 4.424072 10.334341 0.000000 11 C 2.491434 4.471342 5.864653 10.046186 1.558374 12 C 3.551141 2.430202 3.603351 10.353374 1.548998 13 C 4.652180 3.361876 4.203299 11.780288 1.536037 14 C 3.034531 5.407037 6.926094 10.127940 2.553819 15 C 1.297429 4.929540 6.487642 8.869566 2.546990 16 C 5.509472 4.205461 4.389644 12.885857 2.574302 17 C 5.475755 3.644294 4.509858 12.167614 2.548415 18 C 1.379286 6.027076 7.802572 6.864831 4.411209 19 C 6.842348 5.099657 4.860052 14.184237 3.864217 20 C 6.815268 4.634707 4.967826 13.523843 3.842662 21 C 6.049128 2.199935 1.323611 12.300963 3.533919 22 C 2.314163 6.502322 7.985058 7.766141 4.791677 23 C 7.380641 5.253419 5.111326 14.449676 4.328429 24 C 2.458217 6.738725 8.669656 5.389338 5.515997 25 C 6.440689 1.321883 1.355364 11.802846 4.085028 26 C 3.736023 7.974330 9.821218 4.831787 6.818836 27 C 2.841346 6.461842 8.566278 4.832338 5.546901 28 C 4.873834 8.821050 10.747665 3.509329 7.912098 29 C 4.223942 7.475611 9.609765 3.509784 6.841081 30 C 5.069638 8.599624 10.652136 2.595178 7.922594 31 C 6.470778 9.730611 11.798765 1.159995 9.244080 32 H 3.327950 4.961060 5.978742 10.940139 2.140765 33 H 2.963737 2.720379 4.198925 9.368186 2.164692 34 H 3.990892 3.305023 3.917092 10.997627 2.197735 35 H 2.808396 5.334570 7.110481 9.347184 2.829942 36 H 4.068593 5.512345 6.830469 11.091648 2.771302 37 H 3.275020 6.411622 7.883648 10.194424 3.500352 38 H 3.769385 1.992605 4.082455 9.652699 1.934929 39 H 5.246957 3.539899 4.826312 11.463882 2.713423 40 H 7.577863 5.922503 5.387749 15.027266 4.725764 41 H 7.554747 5.218170 5.569252 13.929833 4.711396 42 H 6.375073 3.227743 2.152829 12.897015 3.924975 43 H 3.356721 7.350443 8.732460 7.730757 5.807832 44 H 7.161903 2.101102 2.150393 12.001510 4.923955 45 H 4.091001 8.430936 10.131269 5.633760 7.126055 46 H 2.472448 5.646746 7.817638 5.649995 4.744245 47 H 5.836494 9.802090 11.669266 3.492063 8.899982 48 H 4.856361 7.560117 9.748508 3.492509 7.154075 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075521 0.000000 15 C 1.507526 2.900591 3.870920 2.495299 0.000000 16 C 3.166956 3.088394 1.393893 3.837925 4.492073 17 C 3.567080 3.638464 1.394848 3.628318 4.912652 18 C 3.672788 4.411629 5.890165 4.293270 2.217671 19 C 4.447779 4.387820 2.448943 4.860992 5.831817 20 C 4.744648 4.798006 2.438514 4.689436 6.168602 21 C 4.829769 2.528393 3.456395 6.032846 5.414053 22 C 3.915460 4.551115 6.182003 4.770533 2.436317 23 C 5.075506 5.073313 2.792492 5.193665 6.529372 24 C 4.941022 5.523475 7.021083 5.352730 3.585954 25 C 5.612394 3.475154 4.082750 6.531267 6.171756 26 C 6.160048 6.702993 8.326558 6.588473 4.722501 27 C 5.225904 5.710170 7.008904 5.442216 4.126466 28 C 7.353926 7.816632 9.424308 7.674046 5.972484 29 C 6.587288 6.980543 8.277387 6.710093 5.511158 30 C 7.538318 7.938265 9.403752 7.727715 6.302813 31 C 8.919025 9.261897 10.705486 9.041716 7.719918 32 H 1.093368 2.820438 2.635100 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184180 2.624549 34 H 2.746430 1.088995 2.863233 4.224680 3.072415 35 H 2.167554 4.191490 3.541527 1.090542 2.755609 36 H 2.171109 4.245528 2.704377 1.092563 3.447505 37 H 2.163675 4.706014 4.018083 1.092474 2.726288 38 H 3.224477 2.424249 2.713653 3.780722 3.754844 39 H 3.754693 3.880218 2.130412 3.633867 4.938890 40 H 5.160674 5.068000 3.424296 5.641537 6.474509 41 H 5.625714 5.706003 3.422494 5.392213 7.024276 42 H 4.987961 2.864162 3.752787 6.272073 5.569143 43 H 4.950313 5.421730 7.181570 5.813782 3.495954 44 H 6.467524 4.458264 4.880730 7.254566 7.021146 45 H 6.338549 6.920710 8.607356 6.861638 4.845955 46 H 4.582936 5.062972 6.147814 4.727793 3.726466 47 H 8.289243 8.742370 10.415587 8.629898 6.866055 48 H 7.054463 7.380047 8.513182 7.064674 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630572 6.796716 0.000000 19 C 1.383866 2.783045 7.992314 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512276 4.146528 6.839076 4.231699 4.779620 22 C 6.655575 7.280651 1.367525 8.010998 8.550833 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900566 7.769792 1.475712 9.254082 9.142632 25 C 4.684471 4.172284 7.311652 5.295932 4.835146 26 C 9.124135 9.134326 2.510017 10.489407 10.501571 27 C 8.073751 7.529225 2.484027 9.380216 8.907347 28 C 10.313427 10.123088 3.780479 11.671390 11.503196 29 C 9.392540 8.694762 3.763652 10.680784 10.061231 30 C 10.435016 9.928205 4.269688 11.759733 11.305436 31 C 11.782752 11.147583 5.704849 13.092451 12.514350 32 H 2.751608 3.851143 4.310072 3.981719 4.821369 33 H 4.138241 4.472317 3.619756 5.461279 5.724282 34 H 2.923682 4.160075 4.698855 4.202639 5.157655 35 H 4.564344 3.834100 4.110071 5.586222 4.990217 36 H 3.375647 3.006523 5.356521 4.162617 3.855307 37 H 4.557284 4.631805 4.321655 5.525746 5.585543 38 H 3.997464 2.872346 4.913087 5.045459 4.186706 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865431 8.647433 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413508 4.633169 7.090610 4.060022 5.146645 43 H 7.572865 8.317720 2.212360 8.918027 9.575066 44 H 5.568945 4.711319 8.037562 6.063943 5.265380 45 H 9.262047 9.535399 2.740324 10.627931 10.875488 46 H 7.296803 6.558427 2.673268 8.561105 7.928193 47 H 11.252784 11.158092 4.654791 12.618403 12.535916 48 H 9.717875 8.765482 4.630822 10.952271 10.099637 21 22 23 24 25 21 C 0.000000 22 C 6.887890 0.000000 23 C 4.793405 8.844297 0.000000 24 C 7.843032 2.537890 9.783420 0.000000 25 C 2.091291 7.716079 5.337625 8.015743 0.000000 26 C 8.968732 3.031560 11.090657 1.400533 9.219009 27 C 7.911908 3.763486 9.721620 1.400282 7.722808 28 C 9.999192 4.411652 12.189206 2.421700 10.038020 29 C 9.059702 4.946476 10.951971 2.422021 8.678067 30 C 10.041117 5.207924 12.127719 2.794161 9.793682 31 C 11.273118 6.619129 13.399416 4.229344 10.874270 32 H 4.832726 4.221099 4.846606 5.693979 5.970466 33 H 3.238949 3.841591 6.110543 4.617496 3.884538 34 H 2.644527 4.519302 5.146414 5.957420 4.136242 35 H 6.343429 4.880626 5.735268 4.918599 6.513557 36 H 6.019878 5.791768 4.337512 6.413349 6.495723 37 H 6.910556 4.657002 5.955657 5.393435 7.551915 38 H 3.704651 5.656253 5.087352 5.588747 3.184476 39 H 4.595821 7.261605 3.369154 7.389784 4.182818 40 H 4.722237 8.516214 2.161390 9.973719 6.026527 41 H 5.584027 9.420637 2.144255 9.811979 5.308926 42 H 1.080325 6.935662 4.875506 8.213681 3.150650 43 H 7.626913 1.079885 9.814551 2.942672 8.520666 44 H 3.135550 8.553155 5.900952 8.605795 1.080411 45 H 9.184419 2.744557 11.344311 2.162202 9.659465 46 H 7.222100 4.025518 8.807347 2.146585 6.913844 47 H 10.899344 5.074800 13.184724 3.404352 11.000577 48 H 9.327067 5.884769 11.093225 3.404991 8.707494 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149358 8.073739 7.527826 8.391051 33 H 5.757630 4.828400 6.832283 6.067004 6.965611 34 H 7.023590 6.362679 8.230865 7.672775 8.517519 35 H 6.212392 4.762336 7.163764 5.942901 7.048840 36 H 7.669811 6.423101 8.738885 7.661782 8.736553 37 H 6.492463 5.654681 7.606914 6.901305 7.786393 38 H 6.948235 5.177884 7.789920 6.254244 7.489521 39 H 8.782823 6.971204 9.663832 8.044076 9.336603 40 H 11.151030 10.207421 12.381745 11.535247 12.558784 41 H 11.193723 9.449258 12.122589 10.524519 11.819421 42 H 9.271047 8.448565 10.383694 9.653971 10.558313 43 H 2.929457 4.299329 4.257882 5.300028 5.282872 44 H 9.812817 8.162319 10.524548 8.998475 10.153339 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280002 3.311359 0.000000 34 H 9.881826 2.593472 1.778241 0.000000 35 H 8.298186 3.058453 4.283881 4.731157 0.000000 36 H 10.024255 2.492570 4.743949 4.530546 1.775879 37 H 9.105289 2.474348 4.898134 4.856639 1.774418 38 H 8.656538 4.034875 2.572726 3.479121 3.481586 39 H 10.487010 4.307084 4.508510 4.617223 3.520240 40 H 13.918215 4.511742 6.141409 4.678046 6.461715 41 H 12.964776 5.797381 6.571420 6.157459 5.546195 42 H 11.838553 4.756455 3.632037 2.540596 6.742325 43 H 6.622783 5.156423 4.671942 5.293546 5.938728 44 H 11.138756 6.907506 4.774810 5.187908 7.120413 45 H 4.583627 6.828185 6.012261 7.076460 6.644642 46 H 4.597344 5.589881 4.283412 5.827707 3.960806 47 H 2.675813 8.947567 7.746836 9.088876 8.163827 48 H 2.675812 8.060006 6.517770 8.175835 6.188226 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980125 4.815740 0.000000 39 H 3.152709 4.691593 2.393514 0.000000 40 H 4.970393 6.179275 6.022938 4.948349 0.000000 41 H 4.520326 6.286949 4.733641 2.493933 4.298068 42 H 6.245935 7.042928 4.522033 5.253952 4.318935 43 H 6.830345 5.623612 6.644739 8.319431 9.355970 44 H 7.183450 8.308051 3.708319 4.557403 6.825464 45 H 7.949693 6.655102 7.500161 9.294536 11.201786 46 H 5.631662 5.100292 4.219321 5.944353 9.440616 47 H 9.706794 8.492849 8.836182 10.724667 13.291498 48 H 7.932223 7.349040 6.309654 8.009342 11.864017 41 42 43 44 45 41 H 0.000000 42 H 6.041776 0.000000 43 H 10.463840 7.606722 0.000000 44 H 5.539509 4.166574 9.360727 0.000000 45 H 11.637234 9.364836 2.295263 10.335002 0.000000 46 H 8.426133 7.828011 4.765972 7.323273 4.294927 47 H 13.175604 11.237243 4.714649 11.497363 2.454826 48 H 10.460087 10.014907 6.315957 8.904692 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9236795588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815628402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 999. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1296 819. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 999. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2660 3. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000596 -0.000003482 -0.000002290 2 9 0.000000385 -0.000002260 -0.000000375 3 9 -0.000000318 0.000002009 0.000000471 4 8 -0.000000242 0.000001673 0.000000614 5 7 0.000000309 -0.000001143 0.000003451 6 7 0.000000281 -0.000000369 -0.000001683 7 7 0.000000176 0.000000680 0.000003880 8 7 0.000000510 -0.000000907 0.000005511 9 7 -0.000000244 0.000001972 -0.000000605 10 6 0.000000008 0.000000150 0.000000057 11 6 -0.000000030 -0.000000388 -0.000001795 12 6 0.000000321 -0.000001398 0.000001534 13 6 -0.000000164 0.000000700 0.000000213 14 6 -0.000000274 0.000001170 -0.000003075 15 6 -0.000000030 -0.000001285 -0.000001749 16 6 0.000000027 -0.000000580 -0.000000016 17 6 -0.000000363 0.000002394 0.000000613 18 6 0.000000286 -0.000001552 -0.000001637 19 6 0.000000118 -0.000000147 0.000000103 20 6 -0.000000472 0.000002872 0.000000663 21 6 0.000000119 -0.000001309 0.000004133 22 6 0.000000527 -0.000003211 -0.000002309 23 6 -0.000000337 0.000001585 0.000000337 24 6 -0.000000008 -0.000000801 -0.000001623 25 6 -0.000000389 0.000000726 0.000005859 26 6 0.000000250 -0.000001789 -0.000002055 27 6 -0.000000141 0.000000914 -0.000000792 28 6 0.000000207 -0.000001073 -0.000001850 29 6 -0.000000328 0.000001610 -0.000000502 30 6 -0.000000025 0.000000642 -0.000001055 31 6 -0.000000480 0.000001260 -0.000000674 32 1 0.000000207 -0.000001389 -0.000002167 33 1 0.000000333 -0.000001465 0.000001617 34 1 0.000000447 -0.000002562 0.000001114 35 1 -0.000000425 0.000002182 -0.000002731 36 1 -0.000000366 0.000001746 -0.000003046 37 1 -0.000000212 0.000000697 -0.000004435 38 1 -0.000000289 0.000001761 0.000001928 39 1 -0.000000575 0.000003372 0.000000794 40 1 0.000000191 -0.000001160 -0.000000193 41 1 -0.000000723 0.000004212 0.000000937 42 1 0.000000595 -0.000002887 0.000003759 43 1 0.000000684 -0.000004364 -0.000002346 44 1 -0.000000101 0.000001548 0.000006605 45 1 0.000000489 -0.000003133 -0.000002612 46 1 -0.000000274 0.000001694 -0.000000430 47 1 0.000000261 -0.000001888 -0.000002173 48 1 -0.000000515 0.000002969 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006605 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000074 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 37 DE= -3.18D-12 DEPred=-4.78D-11 R= 6.66D-02 Trust test= 6.66D-02 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00124 0.00328 0.00373 0.00524 0.00582 Eigenvalues --- 0.00802 0.00945 0.01191 0.01427 0.01493 Eigenvalues --- 0.01683 0.01840 0.01942 0.02095 0.02101 Eigenvalues --- 0.02150 0.02158 0.02174 0.02194 0.02199 Eigenvalues --- 0.02214 0.02215 0.02221 0.02229 0.02250 Eigenvalues --- 0.02261 0.02276 0.02288 0.02309 0.02468 Eigenvalues --- 0.02510 0.02644 0.02722 0.03309 0.03896 Eigenvalues --- 0.04929 0.05114 0.05389 0.05571 0.05612 Eigenvalues --- 0.05701 0.06020 0.06472 0.06579 0.06934 Eigenvalues --- 0.07591 0.08364 0.08448 0.09325 0.12477 Eigenvalues --- 0.14706 0.15156 0.15632 0.15936 0.15990 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16036 0.16073 0.16167 0.16374 0.17133 Eigenvalues --- 0.17444 0.19377 0.20313 0.21967 0.22308 Eigenvalues --- 0.22802 0.23060 0.23377 0.23890 0.24021 Eigenvalues --- 0.24242 0.24748 0.24781 0.25022 0.25158 Eigenvalues --- 0.25361 0.25687 0.25891 0.26494 0.27410 Eigenvalues --- 0.28148 0.29022 0.29470 0.30505 0.31862 Eigenvalues --- 0.32502 0.32954 0.33700 0.34516 0.34531 Eigenvalues --- 0.34554 0.34622 0.34704 0.34873 0.35089 Eigenvalues --- 0.35480 0.35490 0.35524 0.35572 0.35654 Eigenvalues --- 0.35735 0.35758 0.36012 0.36060 0.36229 Eigenvalues --- 0.36398 0.40253 0.41456 0.42011 0.42674 Eigenvalues --- 0.43146 0.43497 0.44434 0.45855 0.46285 Eigenvalues --- 0.46506 0.46845 0.47541 0.47717 0.47820 Eigenvalues --- 0.47974 0.49204 0.49686 0.50172 0.52101 Eigenvalues --- 0.52669 0.53675 0.54908 0.56390 0.60931 Eigenvalues --- 0.64803 0.65881 1.28615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.20326246D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52585 0.47415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 0.00000 2.15689 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 -0.00000 -0.00000 -0.00000 -0.75743 D7 1.35576 0.00000 -0.00000 -0.00000 -0.00000 1.35575 D8 3.03743 -0.00000 -0.00001 0.00001 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 -0.00000 0.00001 0.00001 -1.02795 D11 1.05840 -0.00000 -0.00000 0.00001 0.00001 1.05841 D12 3.12153 0.00000 -0.00000 0.00001 0.00001 3.12154 D13 1.97336 -0.00000 -0.00001 0.00002 0.00001 1.97337 D14 -2.22347 -0.00000 -0.00001 0.00002 0.00001 -2.22346 D15 -0.16034 -0.00000 -0.00001 0.00002 0.00001 -0.16033 D16 -0.01599 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00001 -0.00001 -0.00000 -3.02902 D19 0.11911 0.00000 0.00001 -0.00001 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 -0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 -0.00000 0.00001 0.00001 -0.92118 D31 1.25050 -0.00000 -0.00000 0.00001 0.00001 1.25051 D32 -2.98703 0.00000 -0.00000 0.00001 0.00001 -2.98703 D33 -2.99200 0.00000 -0.00000 0.00001 0.00001 -2.99199 D34 -0.82031 -0.00000 -0.00000 0.00001 0.00001 -0.82030 D35 1.22534 0.00000 -0.00000 0.00001 0.00001 1.22535 D36 1.17484 0.00000 -0.00000 0.00001 0.00001 1.17484 D37 -2.93666 -0.00000 -0.00000 0.00001 0.00001 -2.93665 D38 -0.89100 0.00000 -0.00000 0.00001 0.00001 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06358 0.00000 0.00000 0.00000 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99928 D52 -0.96994 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16520 -0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22228 0.00000 0.00000 0.00001 0.00001 -1.22227 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17095 D66 0.95996 0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10475 D68 3.02616 0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 -0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 -0.00000 0.00000 -0.00000 0.00410 D89 -2.92628 0.00000 0.00002 0.00001 0.00002 -2.92626 D90 0.21694 0.00000 0.00002 0.00001 0.00003 0.21696 D91 0.22998 0.00000 0.00002 0.00001 0.00003 0.23001 D92 -2.90999 0.00000 0.00002 0.00001 0.00003 -2.90996 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 -0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.995764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701260 2.596203 2 9 0 -3.549679 -0.999949 1.766496 3 9 0 -6.991855 -0.956905 -1.399007 4 8 0 -0.814832 0.236518 -1.265615 5 7 0 -2.119242 2.019140 0.700677 6 7 0 1.555787 -1.052664 0.249858 7 7 0 -1.848965 2.725768 -0.421595 8 7 0 -3.658822 3.572154 0.623454 9 7 0 8.633205 0.990234 -1.670493 10 6 0 -1.514160 -0.222352 -0.134562 11 6 0 -0.878708 -1.580826 0.288853 12 6 0 -1.367236 0.817536 1.004051 13 6 0 -2.998765 -0.433029 -0.467691 14 6 0 -0.818960 -2.561854 -0.886505 15 6 0 0.489515 -1.408359 0.897831 16 6 0 -3.943040 -0.806163 0.487323 17 6 0 -3.470919 -0.247441 -1.767010 18 6 0 2.659047 -0.984247 1.074823 19 6 0 -5.286131 -0.988491 0.208134 20 6 0 -4.810074 -0.419755 -2.100277 21 6 0 -3.203848 2.529771 1.300494 22 6 0 2.417616 -1.300341 2.383226 23 6 0 -5.695390 -0.787377 -1.100669 24 6 0 3.954101 -0.573980 0.498419 25 6 0 -2.799306 3.644587 -0.422011 26 6 0 5.152293 -0.726644 1.207309 27 6 0 3.990539 -0.016959 -0.785788 28 6 0 6.357731 -0.323967 0.655549 29 6 0 5.190578 0.387220 -1.349121 30 6 0 6.379792 0.236085 -0.627258 31 6 0 7.625997 0.652877 -1.204328 32 1 0 -1.530184 -1.997604 1.061723 33 1 0 -0.313092 1.081637 1.107588 34 1 0 -1.735285 0.429399 1.952629 35 1 0 -0.160355 -2.178888 -1.666800 36 1 0 -1.815122 -2.714662 -1.308413 37 1 0 -0.436393 -3.527060 -0.546623 38 1 0 -1.012757 1.183314 -1.366084 39 1 0 -2.758125 0.033431 -2.532434 40 1 0 -5.983027 -1.275007 0.985258 41 1 0 -5.163977 -0.273253 -3.113404 42 1 0 -3.613209 2.120665 2.212721 43 1 0 3.102535 -1.307161 3.218086 44 1 0 -2.866921 4.390546 -1.200639 45 1 0 5.152802 -1.174312 2.194837 46 1 0 3.064255 0.097248 -1.336098 47 1 0 7.280736 -0.446963 1.210443 48 1 0 5.210236 0.820161 -2.342788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755391 4.676627 0.000000 4 O 4.599875 4.266373 6.292667 0.000000 5 N 5.073752 3.506711 6.083410 2.957285 0.000000 6 N 2.560113 5.326233 8.705752 3.094913 4.810932 7 N 5.960635 4.643398 6.400526 2.824566 1.353465 8 N 7.159262 4.714084 5.975938 4.773188 2.188177 9 N 9.348025 12.813914 15.748255 9.486697 11.058762 10 C 3.851062 2.891715 5.669526 1.406735 2.467395 11 C 2.834481 3.107239 6.372496 2.392318 3.829919 12 C 3.663072 2.940686 6.368647 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419615 2.855132 14 C 3.920862 4.115191 6.398684 2.823938 5.019501 15 C 1.745041 4.151683 7.839016 3.014538 4.311871 16 C 5.234253 1.352246 3.588348 3.734388 3.369584 17 C 6.251328 3.613604 3.610506 2.745980 3.613018 18 C 2.534341 6.247155 9.962956 4.362998 5.656179 19 C 6.542591 2.333214 2.343800 4.864678 4.395182 20 C 7.400049 4.108181 2.353821 4.133922 4.586298 21 C 5.942901 3.577105 5.813192 4.189430 1.340483 22 C 1.715558 6.006597 10.146989 5.111233 5.867965 23 C 7.497708 3.587464 1.341106 4.989530 4.889808 24 C 3.981609 7.622086 11.115791 5.148927 6.606866 25 C 7.097834 5.188867 6.301247 4.032957 2.089256 26 C 4.705625 8.724202 12.422810 6.530667 7.789174 27 C 4.968939 8.020930 11.039588 4.835916 6.609441 28 C 6.079611 9.992393 13.521584 7.446521 8.794956 29 C 6.287199 9.382079 12.256461 6.007881 7.765198 30 C 6.759434 10.288452 13.446924 7.222889 8.785003 31 C 8.190468 11.681326 14.707511 8.451314 10.023243 32 H 2.775271 2.360165 6.080139 3.304471 4.075730 33 H 3.334506 3.904185 7.419201 2.568670 2.075251 34 H 3.346102 2.317263 6.386457 3.352839 2.059632 35 H 4.387973 4.966381 6.945095 2.534458 5.202464 36 H 4.787570 3.924793 5.467768 3.116388 5.151487 37 H 3.827526 4.629185 7.092696 3.850283 5.928581 38 H 5.212922 4.584285 6.350688 0.972467 2.488858 39 H 6.458475 4.491685 4.493316 2.328618 3.847625 40 H 6.949001 2.570441 2.608380 5.836212 5.085393 41 H 8.352869 5.191095 2.597629 4.752815 5.391910 42 H 5.822993 3.152996 5.825055 4.845590 2.128032 43 H 2.452442 6.815677 11.105717 6.150796 6.683457 44 H 8.043879 6.190920 6.756453 4.633707 3.130110 45 H 4.439284 8.714761 12.667109 7.041152 8.081663 46 H 4.898204 7.387426 10.111407 3.882227 5.891584 47 H 6.780241 10.858770 14.518131 8.493306 9.731450 48 H 7.108248 9.845564 12.366879 6.148365 8.026299 6 7 8 9 10 6 N 0.000000 7 N 5.130277 0.000000 8 N 6.980019 2.254789 0.000000 9 N 7.612557 10.698024 12.768023 0.000000 10 C 3.203400 2.980923 4.424075 10.334334 0.000000 11 C 2.491434 4.471341 5.864655 10.046187 1.558374 12 C 3.551129 2.430202 3.603351 10.353349 1.548998 13 C 4.652179 3.361869 4.203303 11.780286 1.536037 14 C 3.034535 5.407033 6.926099 10.127951 2.553819 15 C 1.297429 4.929542 6.487641 8.869567 2.546991 16 C 5.509469 4.205451 4.389643 12.885850 2.574302 17 C 5.475757 3.644290 4.509870 12.167619 2.548415 18 C 1.379286 6.027077 7.802562 6.864830 4.411207 19 C 6.842346 5.099646 4.860052 14.184234 3.864217 20 C 6.815270 4.634701 4.967840 13.523851 3.842662 21 C 6.049116 2.199935 1.323611 12.300925 3.533923 22 C 2.314163 6.502330 7.985055 7.766139 4.791678 23 C 7.380642 5.253410 5.111333 14.449679 4.328429 24 C 2.458217 6.738720 8.669639 5.389338 5.515994 25 C 6.440684 1.321883 1.355364 11.802821 4.085027 26 C 3.736021 7.974340 9.821216 4.831787 6.818836 27 C 2.841349 6.461811 8.566237 4.832337 5.546891 28 C 4.873832 8.821054 10.747656 3.509328 7.912096 29 C 4.223944 7.475579 9.609721 3.509784 6.841071 30 C 5.069638 8.599609 10.652108 2.595178 7.922588 31 C 6.470778 9.730594 11.798732 1.159995 9.244073 32 H 3.327951 4.961058 5.978744 10.940140 2.140764 33 H 2.963723 2.720381 4.198924 9.368155 2.164691 34 H 3.990877 3.305023 3.917092 10.997597 2.197736 35 H 2.808399 5.334566 7.110486 9.347195 2.829942 36 H 4.068596 5.512338 6.830475 11.091658 2.771301 37 H 3.275026 6.411619 7.883651 10.194441 3.500352 38 H 3.769388 1.992603 4.082459 9.652695 1.934929 39 H 5.246960 3.539900 4.826328 11.463892 2.713423 40 H 7.577860 5.922491 5.387745 15.027260 4.725764 41 H 7.554750 5.218167 5.569269 13.929846 4.711396 42 H 6.375058 3.227743 2.152829 12.896971 3.924980 43 H 3.356721 7.350453 8.732456 7.730753 5.807834 44 H 7.161901 2.101101 2.150392 12.001490 4.923953 45 H 4.090997 8.430960 10.131283 5.633760 7.126058 46 H 2.472454 5.646695 7.817581 5.649995 4.744230 47 H 5.836492 9.802103 11.669267 3.492063 8.899983 48 H 4.856365 7.560069 9.748448 3.492509 7.154062 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166957 3.088393 1.393893 3.837934 4.492071 17 C 3.567077 3.638466 1.394848 3.628317 4.912651 18 C 3.672788 4.411619 5.890164 4.293272 2.217671 19 C 4.447780 4.387819 2.448943 4.861000 5.831814 20 C 4.744646 4.798008 2.438514 4.689437 6.168601 21 C 4.829772 2.528393 3.456402 6.032852 5.414050 22 C 3.915460 4.551113 6.182002 4.770533 2.436317 23 C 5.075505 5.073314 2.792492 5.193670 6.529370 24 C 4.941022 5.523459 7.021081 5.352735 3.585954 25 C 5.612394 3.475155 4.082747 6.531266 6.171757 26 C 6.160045 6.702989 8.326558 6.588468 4.722499 27 C 5.225907 5.710137 7.008899 5.442234 4.126467 28 C 7.353925 7.816623 9.424308 7.674044 5.972483 29 C 6.587291 6.980510 8.277383 6.710111 5.511160 30 C 7.538319 7.938243 9.403750 7.727723 6.302813 31 C 8.919026 9.261873 10.705484 9.041725 7.719918 32 H 1.093368 2.820441 2.635097 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624549 34 H 2.746430 1.088995 2.863235 4.224681 3.072408 35 H 2.167554 4.191487 3.541533 1.090542 2.755609 36 H 2.171109 4.245529 2.704381 1.092563 3.447505 37 H 2.163675 4.706014 4.018085 1.092474 2.726288 38 H 3.224477 2.424250 2.713651 3.780719 3.754850 39 H 3.754689 3.880222 2.130412 3.633861 4.938891 40 H 5.160675 5.067999 3.424297 5.641548 6.474506 41 H 5.625711 5.706006 3.422494 5.392212 7.024276 42 H 4.987964 2.864162 3.752799 6.272082 5.569137 43 H 4.950313 5.421729 7.181569 5.813781 3.495954 44 H 6.467523 4.458264 4.880724 7.254563 7.021149 45 H 6.338544 6.920717 8.607357 6.861623 4.845951 46 H 4.582942 5.062926 6.147807 4.727823 3.726469 47 H 8.289241 8.742367 10.415588 8.629892 6.866053 48 H 7.054468 7.380005 8.513176 7.064700 6.144356 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796718 0.000000 19 C 1.383865 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512279 4.146542 6.839063 4.231704 4.779635 22 C 6.655569 7.280652 1.367525 8.010992 8.550832 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900561 7.769795 1.475712 9.254078 9.142635 25 C 4.684463 4.172286 7.311650 5.295923 4.835147 26 C 9.124131 9.134330 2.510017 10.489404 10.501574 27 C 8.073743 7.529228 2.484027 9.380211 8.907352 28 C 10.313422 10.123092 3.780479 11.671387 11.503200 29 C 9.392532 8.694766 3.763652 10.680779 10.061237 30 C 10.435010 9.928209 4.269688 11.759729 11.305442 31 C 11.782745 11.147588 5.704848 13.092447 12.514357 32 H 2.751606 3.851136 4.310072 3.981715 4.821362 33 H 4.138240 4.472318 3.619746 5.461278 5.724283 34 H 2.923682 4.160078 4.698839 4.202640 5.157658 35 H 4.564354 3.834105 4.110072 5.586233 4.990224 36 H 3.375659 3.006519 5.356523 4.162630 3.855306 37 H 4.557290 4.631802 4.321659 5.525753 5.585541 38 H 3.997461 2.872344 4.913094 5.045456 4.186704 39 H 3.350802 1.082976 6.587391 3.865986 2.145374 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839260 2.163305 8.902048 3.399868 1.083115 42 H 3.413518 4.633188 7.090591 4.060035 5.146666 43 H 7.572859 8.317721 2.212359 8.918020 9.575065 44 H 5.568934 4.711318 8.037564 6.063931 5.265377 45 H 9.262044 9.535401 2.740323 10.627927 10.875489 46 H 7.296794 6.558429 2.673268 8.561099 7.928198 47 H 11.252781 11.158097 4.654791 12.618400 12.535920 48 H 9.717866 8.765486 4.630822 10.952266 10.099645 21 22 23 24 25 21 C 0.000000 22 C 6.887883 0.000000 23 C 4.793416 8.844293 0.000000 24 C 7.843011 2.537889 9.783420 0.000000 25 C 2.091290 7.716084 5.337620 8.015735 0.000000 26 C 8.968724 3.031561 11.090657 1.400533 9.219016 27 C 7.911866 3.763484 9.721621 1.400282 7.722775 28 C 9.999178 4.411652 12.189207 2.421700 10.038022 29 C 9.059657 4.946473 10.951973 2.422021 8.678031 30 C 10.041085 5.207923 12.127721 2.794160 9.793664 31 C 11.273083 6.619127 13.399419 4.229344 10.874248 32 H 4.832730 4.221098 4.846600 5.693979 5.970465 33 H 3.238946 3.841594 6.110543 4.617477 3.884539 34 H 2.644526 4.519292 5.146417 5.957399 4.136241 35 H 6.343434 4.880624 5.735278 4.918603 6.513557 36 H 6.019886 5.791768 4.337519 6.413353 6.495720 37 H 6.910560 4.657001 5.955659 5.393443 7.551914 38 H 3.704654 5.656264 5.087349 5.588750 3.184477 39 H 4.595837 7.261609 3.369154 7.389790 4.182826 40 H 4.722238 8.516206 2.161390 9.973713 6.026516 41 H 5.584044 9.420637 2.144255 9.811985 5.308930 42 H 1.080325 6.935647 4.875525 8.213654 3.150649 43 H 7.626905 1.079885 9.814546 2.942670 8.520672 44 H 3.135550 8.553164 5.900942 8.605792 1.080411 45 H 9.184426 2.744561 11.344309 2.162202 9.659488 46 H 7.222043 4.025515 8.807348 2.146585 6.913792 47 H 10.899338 5.074802 13.184725 3.404352 11.000588 48 H 9.327008 5.884765 11.093229 3.404991 8.707441 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803825 6.149361 8.073737 7.527828 8.391052 33 H 5.757626 4.828357 6.832272 6.066962 6.965584 34 H 7.023579 6.362643 8.230849 7.672738 8.517492 35 H 6.212386 4.762357 7.163762 5.942922 7.048849 36 H 7.669806 6.423117 8.738883 7.661799 8.736561 37 H 6.492458 5.654709 7.606914 6.901333 7.786408 38 H 6.948246 5.177873 7.789928 6.254232 7.489519 39 H 8.782830 6.971211 9.663840 8.044084 9.336611 40 H 11.151024 10.207414 12.381740 11.535240 12.558778 41 H 11.193728 9.449267 12.122596 10.524530 11.819431 42 H 9.271032 8.448519 10.383672 9.653922 10.558276 43 H 2.929460 4.299324 4.257883 5.300022 5.282868 44 H 9.812830 8.162289 10.524555 8.998442 10.153325 45 H 1.084260 3.402124 2.131747 3.872912 3.385107 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279971 3.311365 0.000000 34 H 9.881797 2.593477 1.778241 0.000000 35 H 8.298196 3.058453 4.283875 4.731156 0.000000 36 H 10.024264 2.492571 4.743948 4.530551 1.775879 37 H 9.105305 2.474347 4.898133 4.856640 1.774418 38 H 8.656535 4.034875 2.572726 3.479122 3.481584 39 H 10.487019 4.307076 4.508512 4.617227 3.520240 40 H 13.918209 4.511740 6.141408 4.678046 6.461727 41 H 12.964787 5.797372 6.571422 6.157462 5.546200 42 H 11.838512 4.756461 3.632033 2.540595 6.742332 43 H 6.622780 5.156423 4.671945 5.293537 5.938727 44 H 11.138739 6.907503 4.774812 5.187907 7.120412 45 H 4.583628 6.828181 6.012272 7.076460 6.644626 46 H 4.597344 5.589886 4.283351 5.827661 3.960842 47 H 2.675813 8.947565 7.746834 9.088866 8.163819 48 H 2.675813 8.060010 6.517716 8.175791 6.188256 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815738 0.000000 39 H 3.152697 4.691586 2.393515 0.000000 40 H 4.970409 6.179284 6.022934 4.948349 0.000000 41 H 4.520321 6.286945 4.733640 2.493933 4.298068 42 H 6.245950 7.042935 4.522037 5.253971 4.318945 43 H 6.830344 5.623611 6.644751 8.319436 9.355960 44 H 7.183445 8.308049 3.708319 4.557408 6.825448 45 H 7.949679 6.655082 7.500178 9.294541 11.201781 46 H 5.631689 5.100335 4.219297 5.944359 9.440608 47 H 9.706788 8.492842 8.836194 10.724675 13.291492 48 H 7.932248 7.349079 6.309633 8.009350 11.864011 41 42 43 44 45 41 H 0.000000 42 H 6.041799 0.000000 43 H 10.463841 7.606705 0.000000 44 H 5.539509 4.166573 9.360738 0.000000 45 H 11.637236 9.364835 2.295274 10.335030 0.000000 46 H 8.426143 7.827953 4.765965 7.323224 4.294926 47 H 13.175611 11.237229 4.714651 11.497380 2.454827 48 H 10.460100 10.014846 6.315950 8.904640 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240575044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819407858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2979. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3338 2793. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 -0.000003364 -0.000002273 2 9 0.000000370 -0.000002295 -0.000000395 3 9 -0.000000379 0.000002001 0.000000441 4 8 -0.000000321 0.000001589 0.000000566 5 7 0.000000256 -0.000000755 0.000003276 6 7 -0.000000140 -0.000000389 -0.000001538 7 7 -0.000000228 0.000000626 0.000004377 8 7 -0.000000030 -0.000000746 0.000005577 9 7 -0.000000460 0.000001858 -0.000000539 10 6 -0.000000012 0.000000196 0.000000268 11 6 0.000000063 -0.000000390 -0.000001719 12 6 0.000000283 -0.000001298 0.000001518 13 6 -0.000000064 0.000000620 0.000000208 14 6 -0.000000270 0.000001154 -0.000003073 15 6 0.000000344 -0.000001255 -0.000001999 16 6 0.000000164 -0.000000551 -0.000000034 17 6 -0.000000445 0.000002426 0.000000560 18 6 0.000000212 -0.000001472 -0.000001896 19 6 -0.000000072 -0.000000204 -0.000000066 20 6 -0.000000502 0.000002889 0.000000692 21 6 0.000000502 -0.000001972 0.000004204 22 6 0.000000537 -0.000003338 -0.000002107 23 6 -0.000000167 0.000001564 0.000000464 24 6 0.000000125 -0.000000777 -0.000001532 25 6 0.000000414 0.000000686 0.000005459 26 6 0.000000266 -0.000001665 -0.000001999 27 6 -0.000000186 0.000000799 -0.000000841 28 6 0.000000089 -0.000001028 -0.000001648 29 6 -0.000000333 0.000001490 -0.000000652 30 6 -0.000000242 0.000000561 -0.000000995 31 6 0.000000063 0.000001474 -0.000000892 32 1 0.000000206 -0.000001389 -0.000002161 33 1 0.000000282 -0.000001524 0.000001625 34 1 0.000000466 -0.000002561 0.000001067 35 1 -0.000000443 0.000002169 -0.000002724 36 1 -0.000000380 0.000001739 -0.000003062 37 1 -0.000000217 0.000000698 -0.000004450 38 1 -0.000000271 0.000001833 0.000001904 39 1 -0.000000534 0.000003450 0.000000825 40 1 0.000000222 -0.000001195 -0.000000181 41 1 -0.000000717 0.000004246 0.000000958 42 1 0.000000530 -0.000002871 0.000003738 43 1 0.000000737 -0.000004383 -0.000002296 44 1 -0.000000173 0.000001708 0.000006574 45 1 0.000000469 -0.000002980 -0.000002572 46 1 -0.000000288 0.000001561 -0.000000499 47 1 0.000000281 -0.000001750 -0.000002107 48 1 -0.000000487 0.000002817 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006574 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000720 RMS 0.000000160 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= 3.50D-11 DEPred=-3.00D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00169 0.00297 0.00320 0.00520 0.00715 Eigenvalues --- 0.00911 0.00931 0.01278 0.01463 0.01582 Eigenvalues --- 0.01664 0.01828 0.01949 0.02079 0.02102 Eigenvalues --- 0.02151 0.02160 0.02168 0.02197 0.02200 Eigenvalues --- 0.02212 0.02216 0.02218 0.02245 0.02259 Eigenvalues --- 0.02268 0.02285 0.02299 0.02315 0.02466 Eigenvalues --- 0.02508 0.02613 0.02732 0.03078 0.03890 Eigenvalues --- 0.04929 0.05168 0.05300 0.05551 0.05613 Eigenvalues --- 0.05688 0.05955 0.06453 0.06513 0.07031 Eigenvalues --- 0.07600 0.08275 0.08531 0.09312 0.12535 Eigenvalues --- 0.14556 0.15185 0.15575 0.15932 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16031 Eigenvalues --- 0.16033 0.16064 0.16166 0.16368 0.17120 Eigenvalues --- 0.17465 0.19356 0.19717 0.21956 0.22135 Eigenvalues --- 0.22714 0.22850 0.23288 0.23858 0.24001 Eigenvalues --- 0.24262 0.24697 0.24790 0.24985 0.25164 Eigenvalues --- 0.25376 0.25692 0.25832 0.26580 0.27181 Eigenvalues --- 0.28169 0.28938 0.29442 0.30440 0.31808 Eigenvalues --- 0.32407 0.32827 0.33261 0.34510 0.34532 Eigenvalues --- 0.34558 0.34641 0.34725 0.34857 0.35032 Eigenvalues --- 0.35438 0.35488 0.35531 0.35563 0.35646 Eigenvalues --- 0.35726 0.35756 0.36011 0.36073 0.36189 Eigenvalues --- 0.36422 0.40364 0.41313 0.42015 0.42682 Eigenvalues --- 0.43000 0.43518 0.44067 0.45687 0.46216 Eigenvalues --- 0.46566 0.46881 0.47487 0.47677 0.47850 Eigenvalues --- 0.47953 0.48899 0.49626 0.50036 0.51903 Eigenvalues --- 0.52669 0.53658 0.54851 0.56360 0.61125 Eigenvalues --- 0.65056 0.65678 1.28878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.31718811D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25553 0.74447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 0.00000 -0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 -0.00000 0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 0.00000 2.08826 A79 2.09988 0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00001 -2.84317 D6 -0.75743 -0.00000 0.00000 0.00000 0.00001 -0.75742 D7 1.35575 -0.00000 0.00000 0.00000 0.00001 1.35576 D8 3.03744 0.00000 -0.00000 -0.00001 -0.00001 3.03743 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 -0.00000 -0.00001 -0.00001 -1.02796 D11 1.05841 -0.00000 -0.00000 -0.00001 -0.00001 1.05840 D12 3.12154 -0.00000 -0.00000 -0.00001 -0.00001 3.12152 D13 1.97337 -0.00000 -0.00001 -0.00002 -0.00003 1.97335 D14 -2.22346 -0.00000 -0.00001 -0.00002 -0.00002 -2.22348 D15 -0.16033 -0.00000 -0.00001 -0.00002 -0.00002 -0.16036 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11911 -0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00001 -0.92119 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00001 1.25050 D32 -2.98703 -0.00000 -0.00000 -0.00000 -0.00001 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00001 -2.99200 D34 -0.82030 -0.00000 -0.00001 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 -0.00001 -0.00000 -0.00001 1.22534 D36 1.17484 -0.00000 -0.00000 -0.00000 -0.00001 1.17484 D37 -2.93665 -0.00000 -0.00001 -0.00000 -0.00001 -2.93666 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00001 -0.89101 D39 1.23015 0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20380 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00001 0.06358 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00001 -1.99929 D52 -0.96993 0.00000 -0.00000 -0.00000 -0.00000 -0.96994 D53 2.16521 0.00000 -0.00000 -0.00000 -0.00001 2.16520 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00001 -0.00000 -0.00001 1.92999 D64 -1.22227 -0.00000 -0.00001 -0.00000 -0.00001 -1.22228 D65 -2.17095 -0.00000 -0.00001 -0.00000 -0.00001 -2.17096 D66 0.95997 -0.00000 -0.00001 -0.00000 -0.00001 0.95996 D67 -0.10475 -0.00000 -0.00001 -0.00000 -0.00001 -0.10475 D68 3.02617 -0.00000 -0.00001 -0.00000 -0.00001 3.02616 D69 -0.00454 -0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92626 -0.00000 -0.00002 0.00001 -0.00001 -2.92626 D90 0.21696 -0.00000 -0.00002 0.00001 -0.00001 0.21695 D91 0.23001 -0.00000 -0.00002 0.00001 -0.00001 0.23000 D92 -2.90996 -0.00000 -0.00002 0.00001 -0.00001 -2.90997 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.790765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763220 -1.701233 2.596213 2 9 0 -3.549689 -0.999970 1.766488 3 9 0 -6.991843 -0.956914 -1.399038 4 8 0 -0.814828 0.236535 -1.265596 5 7 0 -2.119259 2.019142 0.700696 6 7 0 1.555791 -1.052656 0.249863 7 7 0 -1.848965 2.725785 -0.421563 8 7 0 -3.658858 3.572136 0.623451 9 7 0 8.633212 0.990191 -1.670524 10 6 0 -1.514161 -0.222344 -0.134550 11 6 0 -0.878705 -1.580815 0.288863 12 6 0 -1.367250 0.817539 1.004070 13 6 0 -2.998762 -0.433025 -0.467691 14 6 0 -0.818955 -2.561843 -0.886496 15 6 0 0.489519 -1.408345 0.897839 16 6 0 -3.943041 -0.806174 0.487314 17 6 0 -3.470909 -0.247427 -1.767010 18 6 0 2.659052 -0.984235 1.074825 19 6 0 -5.286129 -0.988507 0.208114 20 6 0 -4.810061 -0.419745 -2.100288 21 6 0 -3.203888 2.529751 1.300491 22 6 0 2.417622 -1.300320 2.383231 23 6 0 -5.695381 -0.787383 -1.100689 24 6 0 3.954106 -0.573978 0.498416 25 6 0 -2.799317 3.644592 -0.421992 26 6 0 5.152298 -0.726633 1.207308 27 6 0 3.990545 -0.016978 -0.785801 28 6 0 6.357736 -0.323967 0.655542 29 6 0 5.190585 0.387190 -1.349140 30 6 0 6.379799 0.236064 -0.627275 31 6 0 7.626004 0.652844 -1.204353 32 1 0 -1.530179 -1.997596 1.061734 33 1 0 -0.313109 1.081645 1.107618 34 1 0 -1.735306 0.429396 1.952643 35 1 0 -0.160353 -2.178874 -1.666792 36 1 0 -1.815117 -2.714654 -1.308402 37 1 0 -0.436384 -3.527047 -0.546615 38 1 0 -1.012751 1.183333 -1.366058 39 1 0 -2.758112 0.033457 -2.532427 40 1 0 -5.983029 -1.275034 0.985231 41 1 0 -5.163958 -0.273234 -3.113416 42 1 0 -3.613264 2.120631 2.212704 43 1 0 3.102542 -1.307137 3.218091 44 1 0 -2.866923 4.390558 -1.200614 45 1 0 5.152806 -1.174284 2.194844 46 1 0 3.064261 0.097222 -1.336112 47 1 0 7.280742 -0.446955 1.210437 48 1 0 5.210243 0.820114 -2.342814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447628 0.000000 3 F 8.755401 4.676627 0.000000 4 O 4.599864 4.266373 6.292666 0.000000 5 N 5.073743 3.506720 6.083410 2.957285 0.000000 6 N 2.560113 5.326241 8.705750 3.094909 4.810944 7 N 5.960619 4.643413 6.400541 2.824570 1.353465 8 N 7.159259 4.714086 5.975914 4.773179 2.188177 9 N 9.348026 12.813933 15.748247 9.486697 11.058800 10 C 3.851057 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107235 6.372497 2.392318 3.829919 12 C 3.663064 2.940690 6.368647 2.407098 1.449622 13 C 5.014815 2.369915 4.133590 2.419615 2.855132 14 C 3.920866 4.115177 6.398675 2.823943 5.019501 15 C 1.745042 4.151689 7.839019 3.014532 4.311874 16 C 5.234260 1.352246 3.588348 3.734388 3.369589 17 C 6.251329 3.613604 3.610506 2.745979 3.613014 18 C 2.534341 6.247167 9.962957 4.362991 5.656191 19 C 6.542600 2.333214 2.343800 4.864678 4.395186 20 C 7.400053 4.108181 2.353821 4.133921 4.586295 21 C 5.942901 3.577103 5.813166 4.189421 1.340483 22 C 1.715558 6.006611 10.146996 5.111222 5.867968 23 C 7.497716 3.587463 1.341106 4.989530 4.889808 24 C 3.981609 7.622100 11.115790 5.148922 6.606887 25 C 7.097822 5.188879 6.301250 4.032954 2.089257 26 C 4.705625 8.724217 12.422811 6.530661 7.789189 27 C 4.968939 8.020946 11.039583 4.835916 6.609475 28 C 6.079612 9.992410 13.521582 7.446516 8.794978 29 C 6.287199 9.382096 12.256454 6.007883 7.765237 30 C 6.759434 10.288469 13.446919 7.222888 8.785036 31 C 8.190469 11.681344 14.707504 8.451314 10.023279 32 H 2.775272 2.360160 6.080148 3.304472 4.075727 33 H 3.334488 3.904187 7.419201 2.568672 2.075251 34 H 3.346101 2.317267 6.386455 3.352840 2.059632 35 H 4.387977 4.966369 6.945080 2.534462 5.202466 36 H 4.787574 3.924771 5.467756 3.116397 5.151486 37 H 3.827534 4.629172 7.092690 3.850286 5.928581 38 H 5.212906 4.584289 6.350692 0.972467 2.488857 39 H 6.458473 4.491685 4.493316 2.328617 3.847618 40 H 6.949013 2.570441 2.608380 5.836212 5.085399 41 H 8.352873 5.191095 2.597629 4.752814 5.391905 42 H 5.823001 3.152983 5.825012 4.845579 2.128032 43 H 2.452442 6.815693 11.105726 6.150785 6.683458 44 H 8.043864 6.190933 6.756464 4.633705 3.130111 45 H 4.439284 8.714774 12.667113 7.041144 8.081669 46 H 4.898205 7.387441 10.111400 3.882230 5.891625 47 H 6.780242 10.858786 14.518130 8.493300 9.731469 48 H 7.108248 9.845582 12.366869 6.148369 8.026346 6 7 8 9 10 6 N 0.000000 7 N 5.130282 0.000000 8 N 6.980031 2.254789 0.000000 9 N 7.612556 10.698048 12.768076 0.000000 10 C 3.203404 2.980928 4.424066 10.334343 0.000000 11 C 2.491434 4.471344 5.864649 10.046186 1.558373 12 C 3.551145 2.430202 3.603351 10.353382 1.548998 13 C 4.652180 3.361881 4.203288 11.780288 1.536037 14 C 3.034530 5.407041 6.926087 10.127937 2.553819 15 C 1.297429 4.929540 6.487643 8.869566 2.546990 16 C 5.509473 4.205466 4.389634 12.885859 2.574302 17 C 5.475754 3.644300 4.509843 12.167611 2.548415 18 C 1.379286 6.027076 7.802579 6.864831 4.411210 19 C 6.842348 5.099663 4.860039 14.184238 3.864217 20 C 6.815266 4.634713 4.967809 13.523839 3.842662 21 C 6.049132 2.199935 1.323611 12.300980 3.533914 22 C 2.314163 6.502320 7.985065 7.766140 4.791677 23 C 7.380641 5.253425 5.111309 14.449674 4.328429 24 C 2.458216 6.738726 8.669666 5.389338 5.515998 25 C 6.440690 1.321883 1.355364 11.802856 4.085027 26 C 3.736021 7.974339 9.821240 4.831787 6.818838 27 C 2.841348 6.461834 8.566277 4.832337 5.546899 28 C 4.873833 8.821060 10.747688 3.509328 7.912101 29 C 4.223943 7.475606 9.609768 3.509784 6.841080 30 C 5.069637 8.599627 10.652151 2.595178 7.922595 31 C 6.470777 9.730616 11.798781 1.159995 9.244082 32 H 3.327951 4.961061 5.978735 10.940138 2.140764 33 H 2.963742 2.720376 4.198929 9.368196 2.164692 34 H 3.990897 3.305023 3.917093 10.997636 2.197736 35 H 2.808395 5.334575 7.110475 9.347180 2.829942 36 H 4.068592 5.512351 6.830458 11.091645 2.771302 37 H 3.275019 6.411625 7.883641 10.194419 3.500352 38 H 3.769384 1.992608 4.082451 9.652700 1.934929 39 H 5.246954 3.539905 4.826298 11.463877 2.713423 40 H 7.577864 5.922509 5.387737 15.027268 4.725764 41 H 7.554744 5.218177 5.569234 13.929827 4.711396 42 H 6.375078 3.227743 2.152829 12.897036 3.924967 43 H 3.356721 7.350440 8.732468 7.730756 5.807832 44 H 7.161903 2.101101 2.150392 12.001518 4.923954 45 H 4.090998 8.430951 10.131298 5.633760 7.126059 46 H 2.472452 5.646728 7.817624 5.649995 4.744241 47 H 5.836492 9.802105 11.669297 3.492063 8.899986 48 H 4.856363 7.560107 9.748503 3.492509 7.154073 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910894 3.075520 0.000000 15 C 1.507526 2.900592 3.870921 2.495299 0.000000 16 C 3.166956 3.088394 1.393893 3.837922 4.492074 17 C 3.567080 3.638464 1.394848 3.628317 4.912651 18 C 3.672787 4.411633 5.890165 4.293269 2.217671 19 C 4.447779 4.387820 2.448943 4.860988 5.831818 20 C 4.744648 4.798006 2.438514 4.689435 6.168601 21 C 4.829764 2.528393 3.456384 6.032839 5.414054 22 C 3.915460 4.551117 6.182004 4.770533 2.436317 23 C 5.075506 5.073313 2.792492 5.193662 6.529372 24 C 4.941022 5.523481 7.021083 5.352728 3.585954 25 C 5.612392 3.475154 4.082748 6.531266 6.171756 26 C 6.160046 6.703005 8.326560 6.588465 4.722500 27 C 5.225905 5.710169 7.008902 5.442221 4.126467 28 C 7.353924 7.816644 9.424310 7.674038 5.972483 29 C 6.587289 6.980544 8.277386 6.710097 5.511159 30 C 7.538318 7.938272 9.403752 7.727712 6.302813 31 C 8.919025 9.261905 10.705486 9.041713 7.719917 32 H 1.093368 2.820436 2.635101 2.149376 2.110275 33 H 2.842350 1.091645 3.462449 4.184181 2.624550 34 H 2.746430 1.088995 2.863234 4.224680 3.072417 35 H 2.167554 4.191491 3.541525 1.090542 2.755609 36 H 2.171109 4.245527 2.704375 1.092563 3.447505 37 H 2.163675 4.706014 4.018082 1.092474 2.726288 38 H 3.224476 2.424249 2.713654 3.780724 3.754842 39 H 3.754693 3.880218 2.130412 3.633868 4.938889 40 H 5.160674 5.068001 3.424297 5.641533 6.474511 41 H 5.625715 5.706003 3.422494 5.392212 7.024276 42 H 4.987954 2.864162 3.752771 6.272062 5.569144 43 H 4.950313 5.421732 7.181571 5.813781 3.495954 44 H 6.467523 4.458264 4.880729 7.254566 7.021145 45 H 6.338545 6.920725 8.607359 6.861625 4.845952 46 H 4.582940 5.062964 6.147810 4.727806 3.726468 47 H 8.289241 8.742385 10.415590 8.629888 6.866054 48 H 7.054465 7.380045 8.513179 7.064681 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630574 6.796715 0.000000 19 C 1.383865 2.783045 7.992316 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512264 4.146515 6.839085 4.231685 4.779604 22 C 6.655578 7.280651 1.367524 8.011001 8.550833 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900568 7.769790 1.475712 9.254083 9.142629 25 C 4.684470 4.172280 7.311655 5.295930 4.835143 26 C 9.124139 9.134325 2.510017 10.489410 10.501569 27 C 8.073750 7.529221 2.484027 9.380215 8.907343 28 C 10.313430 10.123086 3.780479 11.671393 11.503194 29 C 9.392540 8.694758 3.763652 10.680783 10.061227 30 C 10.435018 9.928202 4.269688 11.759733 11.305433 31 C 11.782753 11.147580 5.704848 13.092451 12.514346 32 H 2.751609 3.851145 4.310072 3.981720 4.821371 33 H 4.138242 4.472317 3.619761 5.461279 5.724282 34 H 2.923682 4.160075 4.698861 4.202639 5.157655 35 H 4.564341 3.834098 4.110069 5.586218 4.990214 36 H 3.375642 3.006523 5.356520 4.162611 3.855305 37 H 4.557281 4.631804 4.321653 5.525743 5.585542 38 H 3.997465 2.872346 4.913085 5.045460 4.186707 39 H 3.350802 1.082976 6.587384 3.865986 2.145374 40 H 2.151581 3.865431 8.647436 1.082440 3.409956 41 H 3.839260 2.163305 8.902043 3.399868 1.083115 42 H 3.413489 4.633151 7.090621 4.060000 5.146623 43 H 7.572869 8.317720 2.212360 8.918032 9.575066 44 H 5.568946 4.711317 8.037563 6.063944 5.265379 45 H 9.262052 9.535398 2.740323 10.627934 10.875486 46 H 7.296800 6.558422 2.673268 8.561102 7.928188 47 H 11.252789 11.158091 4.654791 12.618406 12.535915 48 H 9.717873 8.765478 4.630822 10.952269 10.099632 21 22 23 24 25 21 C 0.000000 22 C 6.887898 0.000000 23 C 4.793390 8.844299 0.000000 24 C 7.843044 2.537890 9.783419 0.000000 25 C 2.091290 7.716080 5.337623 8.015748 0.000000 26 C 8.968754 3.031561 11.090657 1.400533 9.219024 27 C 7.911909 3.763484 9.721618 1.400282 7.722803 28 C 9.999216 4.411652 12.189206 2.421700 10.038036 29 C 9.059706 4.946474 10.951968 2.422021 8.678065 30 C 10.041132 5.207924 12.127718 2.794161 9.793691 31 C 11.273135 6.619128 13.399414 4.229344 10.874280 32 H 4.832720 4.221099 4.846607 5.693979 5.970464 33 H 3.238953 3.841593 6.110543 4.617503 3.884538 34 H 2.644528 4.519307 5.146415 5.957428 4.136242 35 H 6.343423 4.880625 5.735264 4.918597 6.513556 36 H 6.019867 5.791768 4.337508 6.413347 6.495721 37 H 6.910549 4.657001 5.955654 5.393432 7.551913 38 H 3.704647 5.656250 5.087353 5.588745 3.184475 39 H 4.595809 7.261603 3.369155 7.389780 4.182813 40 H 4.722225 8.516218 2.161390 9.973721 6.026526 41 H 5.584011 9.420636 2.144255 9.811976 5.308922 42 H 1.080325 6.935674 4.875482 8.213695 3.150649 43 H 7.626923 1.079885 9.814553 2.942671 8.520667 44 H 3.135550 8.553155 5.900952 8.605798 1.080411 45 H 9.184448 2.744560 11.344311 2.162202 9.659486 46 H 7.222089 4.025516 8.807343 2.146585 6.913827 47 H 10.899374 5.074802 13.184725 3.404352 11.000599 48 H 9.327064 5.884767 11.093222 3.404991 8.707485 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803825 6.149360 8.073737 7.527827 8.391051 33 H 5.757645 4.828400 6.832298 6.067007 6.965621 34 H 7.023604 6.362680 8.230878 7.672777 8.517528 35 H 6.212384 4.762341 7.163756 5.942905 7.048838 36 H 7.669804 6.423105 8.738878 7.661785 8.736551 37 H 6.492452 5.654688 7.606903 6.901309 7.786389 38 H 6.948238 5.177878 7.789923 6.254239 7.489520 39 H 8.782820 6.971199 9.663829 8.044071 9.336598 40 H 11.151034 10.207421 12.381749 11.535247 12.558786 41 H 11.193719 9.449253 12.122585 10.524514 11.819417 42 H 9.271073 8.448569 10.383721 9.653979 10.558332 43 H 2.929459 4.299326 4.257883 5.300024 5.282870 44 H 9.812830 8.162311 10.524562 8.998469 10.153344 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280011 3.311357 0.000000 34 H 9.881835 2.593470 1.778241 0.000000 35 H 8.298183 3.058454 4.283884 4.731158 0.000000 36 H 10.024252 2.492571 4.743950 4.530545 1.775879 37 H 9.105285 2.474348 4.898135 4.856638 1.774418 38 H 8.656538 4.034875 2.572725 3.479121 3.481588 39 H 10.487005 4.307086 4.508510 4.617223 3.520239 40 H 13.918217 4.511743 6.141409 4.678046 6.461711 41 H 12.964770 5.797383 6.571420 6.157459 5.546192 42 H 11.838573 4.756445 3.632043 2.540597 6.742316 43 H 6.622782 5.156424 4.671942 5.293551 5.938728 44 H 11.138763 6.907504 4.774810 5.187908 7.120413 45 H 4.583627 6.828182 6.012279 7.076478 6.644629 46 H 4.597344 5.589884 4.283402 5.827701 3.960821 47 H 2.675813 8.947565 7.746855 9.088893 8.163816 48 H 2.675812 8.060008 6.517768 8.175834 6.188234 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980127 4.815741 0.000000 39 H 3.152712 4.691594 2.393515 0.000000 40 H 4.970387 6.179271 6.022939 4.948349 0.000000 41 H 4.520326 6.286948 4.733642 2.493933 4.298068 42 H 6.245919 7.042917 4.522028 5.253936 4.318914 43 H 6.830344 5.623611 6.644735 8.319429 9.355976 44 H 7.183450 8.308051 3.708318 4.557400 6.825465 45 H 7.949680 6.655083 7.500165 9.294533 11.201792 46 H 5.631673 5.100308 4.219309 5.944347 9.440613 47 H 9.706784 8.492834 8.836187 10.724664 13.291503 48 H 7.932230 7.349050 6.309647 8.009336 11.864016 41 42 43 44 45 41 H 0.000000 42 H 6.041755 0.000000 43 H 10.463840 7.606737 0.000000 44 H 5.539508 4.166573 9.360726 0.000000 45 H 11.637231 9.364869 2.295271 10.335021 0.000000 46 H 8.426129 7.828003 4.765968 7.323254 4.294927 47 H 13.175600 11.237277 4.714651 11.497382 2.454827 48 H 10.460081 10.014908 6.315953 8.904679 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833777 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238074320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816906829 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 980. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003548 -0.000002325 2 9 0.000000396 -0.000002265 -0.000000358 3 9 -0.000000330 0.000002019 0.000000463 4 8 -0.000000286 0.000001679 0.000000678 5 7 0.000000072 -0.000000814 0.000003079 6 7 -0.000000109 -0.000000504 -0.000001584 7 7 -0.000000016 0.000000480 0.000004040 8 7 0.000000328 -0.000000700 0.000005826 9 7 -0.000000458 0.000001907 -0.000000496 10 6 -0.000000010 0.000000152 0.000000222 11 6 0.000000052 -0.000000356 -0.000001814 12 6 0.000000293 -0.000001349 0.000001471 13 6 -0.000000063 0.000000692 0.000000286 14 6 -0.000000259 0.000001153 -0.000003088 15 6 0.000000318 -0.000001131 -0.000001894 16 6 0.000000143 -0.000000583 0.000000026 17 6 -0.000000477 0.000002415 0.000000496 18 6 0.000000219 -0.000001488 -0.000001851 19 6 -0.000000093 -0.000000148 -0.000000081 20 6 -0.000000509 0.000002862 0.000000696 21 6 0.000000405 -0.000001615 0.000004297 22 6 0.000000517 -0.000003259 -0.000002090 23 6 -0.000000208 0.000001587 0.000000405 24 6 0.000000186 -0.000000846 -0.000001512 25 6 0.000000078 0.000000423 0.000005592 26 6 0.000000235 -0.000001766 -0.000002056 27 6 -0.000000189 0.000000892 -0.000000822 28 6 0.000000070 -0.000001100 -0.000001742 29 6 -0.000000263 0.000001602 -0.000000567 30 6 -0.000000181 0.000000620 -0.000001029 31 6 -0.000000047 0.000001404 -0.000000889 32 1 0.000000174 -0.000001424 -0.000002150 33 1 0.000000271 -0.000001464 0.000001617 34 1 0.000000452 -0.000002570 0.000001102 35 1 -0.000000441 0.000002172 -0.000002710 36 1 -0.000000376 0.000001739 -0.000003050 37 1 -0.000000209 0.000000712 -0.000004453 38 1 -0.000000258 0.000001848 0.000001906 39 1 -0.000000588 0.000003369 0.000000784 40 1 0.000000219 -0.000001158 -0.000000181 41 1 -0.000000700 0.000004220 0.000000969 42 1 0.000000572 -0.000002829 0.000003757 43 1 0.000000725 -0.000004358 -0.000002301 44 1 -0.000000163 0.000001651 0.000006553 45 1 0.000000482 -0.000003058 -0.000002615 46 1 -0.000000314 0.000001636 -0.000000476 47 1 0.000000298 -0.000001820 -0.000002129 48 1 -0.000000506 0.000002919 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006553 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000054 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= -6.64D-11 DEPred=-6.79D-11 R= 9.78D-01 Trust test= 9.78D-01 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00316 0.00352 0.00523 0.00594 Eigenvalues --- 0.00827 0.00931 0.01153 0.01409 0.01486 Eigenvalues --- 0.01705 0.01846 0.01939 0.02083 0.02101 Eigenvalues --- 0.02139 0.02154 0.02164 0.02194 0.02201 Eigenvalues --- 0.02214 0.02216 0.02224 0.02228 0.02251 Eigenvalues --- 0.02261 0.02277 0.02288 0.02310 0.02459 Eigenvalues --- 0.02508 0.02640 0.02708 0.03173 0.03897 Eigenvalues --- 0.04898 0.05060 0.05286 0.05514 0.05611 Eigenvalues --- 0.05691 0.05992 0.06398 0.06540 0.06960 Eigenvalues --- 0.07601 0.08317 0.08471 0.09316 0.12402 Eigenvalues --- 0.14756 0.14913 0.15560 0.15956 0.15993 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16006 Eigenvalues --- 0.16033 0.16062 0.16162 0.16332 0.17121 Eigenvalues --- 0.17416 0.19267 0.19782 0.21963 0.22224 Eigenvalues --- 0.22809 0.22950 0.23326 0.23883 0.24067 Eigenvalues --- 0.24184 0.24735 0.24765 0.24992 0.25080 Eigenvalues --- 0.25342 0.25661 0.25869 0.26527 0.26849 Eigenvalues --- 0.28160 0.28826 0.29464 0.30533 0.31758 Eigenvalues --- 0.32190 0.32539 0.33024 0.34507 0.34516 Eigenvalues --- 0.34564 0.34600 0.34665 0.34875 0.35057 Eigenvalues --- 0.35437 0.35489 0.35530 0.35565 0.35651 Eigenvalues --- 0.35733 0.35750 0.36006 0.36067 0.36170 Eigenvalues --- 0.36260 0.40234 0.41423 0.42009 0.42684 Eigenvalues --- 0.43063 0.43480 0.44247 0.45626 0.46121 Eigenvalues --- 0.46505 0.46849 0.47452 0.47663 0.47812 Eigenvalues --- 0.47935 0.48820 0.49681 0.50226 0.51897 Eigenvalues --- 0.52652 0.53673 0.54854 0.56359 0.60675 Eigenvalues --- 0.64319 0.64988 1.28754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.18392622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01049 -0.01049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93203 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 -0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84317 0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75742 -0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35576 -0.00000 0.00000 -0.00001 -0.00001 1.35575 D8 3.03743 0.00000 -0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02796 0.00000 -0.00000 0.00002 0.00002 -1.02794 D11 1.05840 0.00000 -0.00000 0.00002 0.00002 1.05842 D12 3.12152 0.00000 -0.00000 0.00002 0.00002 3.12154 D13 1.97335 0.00000 -0.00000 0.00004 0.00004 1.97339 D14 -2.22348 0.00000 -0.00000 0.00004 0.00004 -2.22344 D15 -0.16036 0.00000 -0.00000 0.00004 0.00004 -0.16032 D16 -0.01600 -0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 0.00000 -0.00002 -0.00002 -3.02903 D19 0.11912 -0.00000 0.00000 -0.00002 -0.00002 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00001 -0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 -0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 -0.00000 0.00001 0.00001 -0.92118 D31 1.25050 0.00000 -0.00000 0.00001 0.00001 1.25051 D32 -2.98703 -0.00000 -0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 -0.00000 0.00001 0.00001 -2.99199 D34 -0.82031 0.00000 -0.00000 0.00001 0.00001 -0.82030 D35 1.22534 0.00000 -0.00000 0.00001 0.00001 1.22535 D36 1.17484 0.00000 -0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 -0.00000 0.00001 0.00001 -2.93665 D38 -0.89101 0.00000 -0.00000 0.00001 0.00001 -0.89100 D39 1.23015 -0.00000 -0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 -0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 -0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 -0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 -0.00000 -0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 -0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 -0.00000 0.00001 0.00001 -3.07155 D49 0.06358 0.00000 -0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 -0.00000 0.00001 0.00001 1.14876 D51 -1.99929 0.00000 -0.00000 0.00001 0.00001 -1.99928 D52 -0.96994 -0.00000 -0.00000 0.00001 0.00001 -0.96993 D53 2.16520 -0.00000 -0.00000 0.00001 0.00001 2.16521 D54 1.11856 -0.00000 -0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 -0.00000 0.00000 0.00000 1.92999 D64 -1.22228 0.00000 -0.00000 0.00000 0.00000 -1.22227 D65 -2.17096 -0.00000 -0.00000 0.00000 0.00000 -2.17096 D66 0.95996 0.00000 -0.00000 0.00001 0.00001 0.95996 D67 -0.10475 0.00000 -0.00000 0.00000 0.00000 -0.10475 D68 3.02616 0.00000 -0.00000 0.00001 0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 -0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 -0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92626 -0.00000 -0.00000 -0.00002 -0.00002 -2.92628 D90 0.21695 -0.00000 -0.00000 -0.00001 -0.00001 0.21694 D91 0.23000 -0.00000 -0.00000 -0.00001 -0.00001 0.22998 D92 -2.90997 0.00000 -0.00000 -0.00001 -0.00001 -2.90998 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 -0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 -0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.046371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701258 2.596199 2 9 0 -3.549680 -0.999954 1.766493 3 9 0 -6.991856 -0.956905 -1.399010 4 8 0 -0.814834 0.236522 -1.265617 5 7 0 -2.119244 2.019138 0.700683 6 7 0 1.555788 -1.052667 0.249854 7 7 0 -1.848974 2.725766 -0.421591 8 7 0 -3.658814 3.572161 0.623479 9 7 0 8.633208 0.990227 -1.670493 10 6 0 -1.514161 -0.222352 -0.134565 11 6 0 -0.878708 -1.580826 0.288846 12 6 0 -1.367236 0.817532 1.004052 13 6 0 -2.998766 -0.433028 -0.467694 14 6 0 -0.818958 -2.561851 -0.886516 15 6 0 0.489515 -1.408360 0.897826 16 6 0 -3.943040 -0.806164 0.487321 17 6 0 -3.470920 -0.247439 -1.767012 18 6 0 2.659046 -0.984246 1.074821 19 6 0 -5.286131 -0.988493 0.208131 20 6 0 -4.810076 -0.419753 -2.100279 21 6 0 -3.203840 2.529774 1.300512 22 6 0 2.417612 -1.300338 2.383224 23 6 0 -5.695391 -0.787377 -1.100671 24 6 0 3.954101 -0.573980 0.498418 25 6 0 -2.799309 3.644591 -0.421995 26 6 0 5.152288 -0.726616 1.207321 27 6 0 3.990544 -0.016990 -0.785802 28 6 0 6.357727 -0.323941 0.655562 29 6 0 5.190584 0.387187 -1.349134 30 6 0 6.379794 0.236081 -0.627258 31 6 0 7.625999 0.652872 -1.204328 32 1 0 -1.530184 -1.997608 1.061715 33 1 0 -0.313093 1.081634 1.107588 34 1 0 -1.735284 0.429392 1.952629 35 1 0 -0.160353 -2.178882 -1.666809 36 1 0 -1.815119 -2.714659 -1.308424 37 1 0 -0.436390 -3.527057 -0.546636 38 1 0 -1.012763 1.183318 -1.366084 39 1 0 -2.758127 0.033435 -2.532435 40 1 0 -5.983027 -1.275010 0.985255 41 1 0 -5.163978 -0.273249 -3.113406 42 1 0 -3.613193 2.120668 2.212743 43 1 0 3.102529 -1.307156 3.218086 44 1 0 -2.866927 4.390551 -1.200621 45 1 0 5.152793 -1.174259 2.194861 46 1 0 3.064264 0.097196 -1.336122 47 1 0 7.280729 -0.446914 1.210467 48 1 0 5.210246 0.820105 -2.342812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755388 4.676627 0.000000 4 O 4.599873 4.266373 6.292667 0.000000 5 N 5.073743 3.506709 6.083411 2.957285 0.000000 6 N 2.560113 5.326234 8.705753 3.094916 4.810934 7 N 5.960630 4.643393 6.400519 2.824564 1.353465 8 N 7.159251 4.714088 5.975957 4.773195 2.188177 9 N 9.348026 12.813916 15.748258 9.486701 11.058768 10 C 3.851059 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107240 6.372496 2.392319 3.829919 12 C 3.663064 2.940685 6.368648 2.407097 1.449622 13 C 5.014809 2.369915 4.133590 2.419615 2.855132 14 C 3.920865 4.115194 6.398685 2.823938 5.019502 15 C 1.745042 4.151683 7.839016 3.014539 4.311870 16 C 5.234249 1.352246 3.588348 3.734388 3.369583 17 C 6.251325 3.613604 3.610506 2.745980 3.613020 18 C 2.534341 6.247154 9.962956 4.362999 5.656177 19 C 6.542587 2.333214 2.343799 4.864678 4.395182 20 C 7.400046 4.108181 2.353821 4.133922 4.586300 21 C 5.942889 3.577110 5.813210 4.189436 1.340483 22 C 1.715558 6.006593 10.146986 5.111231 5.867957 23 C 7.497704 3.587464 1.341106 4.989530 4.889809 24 C 3.981609 7.622085 11.115792 5.148929 6.606866 25 C 7.097826 5.188866 6.301252 4.032961 2.089256 26 C 4.705624 8.724198 12.422810 6.530666 7.789160 27 C 4.968940 8.020935 11.039591 4.835923 6.609460 28 C 6.079611 9.992390 13.521585 7.446521 8.794946 29 C 6.287200 9.382084 12.256464 6.007888 7.765217 30 C 6.759434 10.288453 13.446926 7.222892 8.785007 31 C 8.190469 11.681327 14.707514 8.451318 10.023248 32 H 2.775271 2.360167 6.080138 3.304471 4.075730 33 H 3.334498 3.904184 7.419201 2.568669 2.075251 34 H 3.346092 2.317263 6.386458 3.352839 2.059632 35 H 4.387976 4.966383 6.945097 2.534458 5.202464 36 H 4.787573 3.924797 5.467770 3.116387 5.151488 37 H 3.827532 4.629189 7.092697 3.850283 5.928581 38 H 5.212921 4.584284 6.350684 0.972467 2.488859 39 H 6.458473 4.491685 4.493315 2.328618 3.847628 40 H 6.948997 2.570441 2.608380 5.836212 5.085392 41 H 8.352866 5.191096 2.597629 4.752815 5.391912 42 H 5.822978 3.153007 5.825081 4.845596 2.128032 43 H 2.452441 6.815672 11.105713 6.150794 6.683447 44 H 8.043872 6.190917 6.756455 4.633710 3.130110 45 H 4.439283 8.714753 12.667109 7.041149 8.081638 46 H 4.898206 7.387435 10.111410 3.882239 5.891619 47 H 6.780241 10.858764 14.518131 8.493304 9.731432 48 H 7.108250 9.845572 12.366884 6.148375 8.026329 6 7 8 9 10 6 N 0.000000 7 N 5.130282 0.000000 8 N 6.980021 2.254789 0.000000 9 N 7.612557 10.698037 12.768026 0.000000 10 C 3.203402 2.980920 4.424081 10.334337 0.000000 11 C 2.491434 4.471339 5.864661 10.046187 1.558374 12 C 3.551130 2.430203 3.603352 10.353352 1.548998 13 C 4.652181 3.361864 4.203315 11.780288 1.536037 14 C 3.034533 5.407031 6.926108 10.127947 2.553819 15 C 1.297429 4.929542 6.487641 8.869567 2.546990 16 C 5.509470 4.205445 4.389653 12.885853 2.574302 17 C 5.475759 3.644285 4.509888 12.167623 2.548415 18 C 1.379286 6.027079 7.802557 6.864831 4.411207 19 C 6.842347 5.099639 4.860066 14.184236 3.864217 20 C 6.815271 4.634696 4.967860 13.523854 3.842662 21 C 6.049117 2.199935 1.323611 12.300926 3.533930 22 C 2.314163 6.502327 7.985042 7.766140 4.791676 23 C 7.380643 5.253404 5.111351 14.449682 4.328429 24 C 2.458217 6.738725 8.669636 5.389338 5.515994 25 C 6.440689 1.321883 1.355364 11.802831 4.085030 26 C 3.736023 7.974332 9.821195 4.831787 6.818833 27 C 2.841347 6.461837 8.566257 4.832338 5.546897 28 C 4.873834 8.821049 10.747638 3.509328 7.912094 29 C 4.223942 7.475605 9.609740 3.509784 6.841076 30 C 5.069638 8.599619 10.652109 2.595178 7.922590 31 C 6.470778 9.730606 11.798734 1.159995 9.244076 32 H 3.327951 4.961056 5.978749 10.940140 2.140764 33 H 2.963724 2.720384 4.198921 9.368158 2.164691 34 H 3.990876 3.305023 3.917091 10.997598 2.197736 35 H 2.808398 5.334565 7.110495 9.347191 2.829943 36 H 4.068595 5.512336 6.830488 11.091655 2.771302 37 H 3.275023 6.411617 7.883659 10.194436 3.500353 38 H 3.769394 1.992602 4.082465 9.652704 1.934929 39 H 5.246962 3.539897 4.826346 11.463896 2.713423 40 H 7.577861 5.922484 5.387756 15.027262 4.725764 41 H 7.554751 5.218162 5.569291 13.929850 4.711396 42 H 6.375057 3.227743 2.152829 12.896967 3.924988 43 H 3.356721 7.350449 8.732439 7.730756 5.807831 44 H 7.161907 2.101101 2.150392 12.001504 4.923955 45 H 4.091000 8.430941 10.131247 5.633759 7.126053 46 H 2.472449 5.646738 7.817620 5.649995 4.744241 47 H 5.836494 9.802091 11.669238 3.492063 8.899979 48 H 4.856362 7.560108 9.748483 3.492509 7.154070 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900587 3.870919 2.495299 0.000000 16 C 3.166958 3.088392 1.393893 3.837936 4.492071 17 C 3.567077 3.638467 1.394848 3.628317 4.912651 18 C 3.672788 4.411616 5.890163 4.293272 2.217671 19 C 4.447780 4.387819 2.448943 4.861002 5.831814 20 C 4.744645 4.798008 2.438515 4.689438 6.168600 21 C 4.829776 2.528394 3.456415 6.032860 5.414049 22 C 3.915460 4.551106 6.181999 4.770535 2.436317 23 C 5.075505 5.073314 2.792492 5.193671 6.529370 24 C 4.941022 5.523459 7.021082 5.352734 3.585954 25 C 5.612396 3.475155 4.082750 6.531270 6.171758 26 C 6.160048 6.702978 8.326557 6.588476 4.722501 27 C 5.225904 5.710150 7.008904 5.442221 4.126466 28 C 7.353926 7.816614 9.424307 7.674050 5.972484 29 C 6.587288 6.980522 8.277388 6.710100 5.511159 30 C 7.538319 7.938245 9.403752 7.727720 6.302813 31 C 8.919026 9.261875 10.705486 9.041722 7.719918 32 H 1.093368 2.820441 2.635096 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072405 35 H 2.167554 4.191486 3.541535 1.090542 2.755609 36 H 2.171109 4.245529 2.704383 1.092563 3.447505 37 H 2.163675 4.706014 4.018086 1.092474 2.726288 38 H 3.224478 2.424251 2.713649 3.780719 3.754853 39 H 3.754688 3.880223 2.130412 3.633860 4.938891 40 H 5.160676 5.067999 3.424297 5.641551 6.474506 41 H 5.625710 5.706007 3.422495 5.392211 7.024275 42 H 4.987970 2.864161 3.752815 6.272092 5.569135 43 H 4.950313 5.421721 7.181565 5.813784 3.495954 44 H 6.467525 4.458265 4.880726 7.254567 7.021151 45 H 6.338549 6.920697 8.607354 6.861640 4.845954 46 H 4.582937 5.062953 6.147815 4.727799 3.726466 47 H 8.289244 8.742353 10.415586 8.629903 6.866055 48 H 7.054464 7.380025 8.513183 7.064682 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796718 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512290 4.146558 6.839057 4.231718 4.779653 22 C 6.655566 7.280650 1.367525 8.010989 8.550830 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900561 7.769796 1.475712 9.254079 9.142636 25 C 4.684464 4.172293 7.311650 5.295924 4.835154 26 C 9.124129 9.134330 2.510017 10.489402 10.501574 27 C 8.073748 7.529232 2.484027 9.380215 8.907355 28 C 10.313421 10.123093 3.780479 11.671386 11.503202 29 C 9.392537 8.694770 3.763652 10.680783 10.061241 30 C 10.435011 9.928212 4.269688 11.759731 11.305445 31 C 11.782747 11.147591 5.704849 13.092449 12.514360 32 H 2.751607 3.851135 4.310072 3.981715 4.821360 33 H 4.138240 4.472318 3.619743 5.461278 5.724284 34 H 2.923682 4.160079 4.698835 4.202640 5.157659 35 H 4.564356 3.834105 4.110073 5.586235 4.990225 36 H 3.375663 3.006519 5.356523 4.162633 3.855307 37 H 4.557293 4.631802 4.321659 5.525755 5.585541 38 H 3.997459 2.872342 4.913097 5.045453 4.186701 39 H 3.350802 1.082976 6.587392 3.865986 2.145374 40 H 2.151581 3.865431 8.647427 1.082440 3.409955 41 H 3.839260 2.163305 8.902049 3.399868 1.083115 42 H 3.413536 4.633208 7.090581 4.060058 5.146690 43 H 7.572854 8.317719 2.212360 8.918016 9.575062 44 H 5.568934 4.711322 8.037565 6.063930 5.265381 45 H 9.262040 9.535401 2.740323 10.627923 10.875489 46 H 7.296801 6.558435 2.673268 8.561106 7.928202 47 H 11.252777 11.158097 4.654791 12.618397 12.535921 48 H 9.717873 8.765492 4.630823 10.952272 10.099649 21 22 23 24 25 21 C 0.000000 22 C 6.887869 0.000000 23 C 4.793433 8.844291 0.000000 24 C 7.843007 2.537890 9.783420 0.000000 25 C 2.091290 7.716077 5.337625 8.015737 0.000000 26 C 8.968703 3.031560 11.090656 1.400533 9.219003 27 C 7.911882 3.763486 9.721625 1.400282 7.722799 28 C 9.999160 4.411651 12.189207 2.421700 10.038011 29 C 9.059672 4.946475 10.951977 2.422021 8.678056 30 C 10.041084 5.207924 12.127724 2.794161 9.793671 31 C 11.273083 6.619128 13.399422 4.229344 10.874257 32 H 4.832735 4.221099 4.846598 5.693979 5.970467 33 H 3.238943 3.841586 6.110544 4.617476 3.884539 34 H 2.644525 4.519284 5.146418 5.957397 4.136241 35 H 6.343441 4.880627 5.735280 4.918602 6.513561 36 H 6.019898 5.791769 4.337521 6.413352 6.495725 37 H 6.910567 4.657005 5.955661 5.393442 7.551918 38 H 3.704659 5.656265 5.087346 5.588756 3.184481 39 H 4.595852 7.261607 3.369154 7.389792 4.182834 40 H 4.722250 8.516202 2.161390 9.973713 6.026516 41 H 5.584062 9.420636 2.144255 9.811987 5.308938 42 H 1.080325 6.935630 4.875550 8.213646 3.150650 43 H 7.626888 1.079885 9.814542 2.942671 8.520662 44 H 3.135550 8.553159 5.900944 8.605796 1.080411 45 H 9.184391 2.744557 11.344308 2.162202 9.659461 46 H 7.222077 4.025518 8.807353 2.146585 6.913835 47 H 10.899310 5.074800 13.184725 3.404352 11.000568 48 H 9.327037 5.884768 11.093234 3.404991 8.707481 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149359 8.073739 7.527826 8.391052 33 H 5.757612 4.828374 6.832262 6.066976 6.965586 34 H 7.023567 6.362654 8.230839 7.672749 8.517492 35 H 6.212395 4.762342 7.163769 5.942908 7.048847 36 H 7.669814 6.423105 8.738889 7.661787 8.736558 37 H 6.492469 5.654690 7.606922 6.901315 7.786403 38 H 6.948245 5.177890 7.789929 6.254248 7.489527 39 H 8.782831 6.971215 9.663842 8.044088 9.336614 40 H 11.151022 10.207418 12.381738 11.535244 12.558779 41 H 11.193729 9.449270 12.122598 10.524533 11.819434 42 H 9.271007 8.448531 10.383649 9.653933 10.558270 43 H 2.929456 4.299328 4.257881 5.300026 5.282870 44 H 9.812818 8.162316 10.524547 8.998470 10.153335 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279974 3.311366 0.000000 34 H 9.881799 2.593477 1.778241 0.000000 35 H 8.298193 3.058453 4.283873 4.731155 0.000000 36 H 10.024261 2.492571 4.743947 4.530552 1.775879 37 H 9.105300 2.474347 4.898132 4.856639 1.774418 38 H 8.656543 4.034875 2.572728 3.479123 3.481583 39 H 10.487023 4.307075 4.508513 4.617228 3.520239 40 H 13.918211 4.511740 6.141408 4.678047 6.461730 41 H 12.964791 5.797370 6.571422 6.157464 5.546201 42 H 11.838507 4.756468 3.632027 2.540594 6.742340 43 H 6.622782 5.156423 4.671937 5.293526 5.938730 44 H 11.138751 6.907505 4.774813 5.187907 7.120416 45 H 4.583627 6.828185 6.012248 7.076439 6.644643 46 H 4.597344 5.589882 4.283383 5.827683 3.960813 47 H 2.675813 8.947568 7.746817 9.088851 8.163831 48 H 2.675813 8.060007 6.517740 8.175809 6.188234 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815738 0.000000 39 H 3.152695 4.691585 2.393513 0.000000 40 H 4.970413 6.179287 6.022931 4.948348 0.000000 41 H 4.520321 6.286944 4.733636 2.493933 4.298068 42 H 6.245965 7.042943 4.522042 5.253988 4.318966 43 H 6.830346 5.623615 6.644750 8.319434 9.355956 44 H 7.183449 8.308052 3.708322 4.557415 6.825446 45 H 7.949694 6.655106 7.500172 9.294542 11.201776 46 H 5.631667 5.100302 4.219325 5.944364 9.440615 47 H 9.706798 8.492857 8.836191 10.724676 13.291489 48 H 7.932230 7.349052 6.309656 8.009356 11.864017 41 42 43 44 45 41 H 0.000000 42 H 6.041824 0.000000 43 H 10.463838 7.606683 0.000000 44 H 5.539515 4.166574 9.360730 0.000000 45 H 11.637237 9.364795 2.295264 10.335005 0.000000 46 H 8.426146 7.827983 4.765971 7.323270 4.294927 47 H 13.175613 11.237196 4.714648 11.497362 2.454826 48 H 10.460104 10.014870 6.315956 8.904685 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237708729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816541869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3610 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000509 -0.000003330 -0.000002357 2 9 0.000000333 -0.000002276 -0.000000437 3 9 -0.000000524 0.000001981 0.000000405 4 8 -0.000000289 0.000001574 0.000000516 5 7 0.000000208 -0.000000719 0.000003492 6 7 -0.000000111 -0.000000309 -0.000001584 7 7 -0.000000019 0.000000574 0.000004615 8 7 -0.000000178 -0.000000732 0.000005468 9 7 -0.000000295 0.000001930 -0.000000624 10 6 -0.000000187 0.000000156 0.000000383 11 6 0.000000069 -0.000000393 -0.000001691 12 6 0.000000192 -0.000001173 0.000001443 13 6 -0.000000217 0.000000578 0.000000089 14 6 -0.000000294 0.000001201 -0.000003078 15 6 0.000000210 -0.000001317 -0.000001900 16 6 0.000000277 -0.000000492 -0.000000201 17 6 -0.000000250 0.000002399 0.000000825 18 6 0.000000207 -0.000001531 -0.000001808 19 6 -0.000000015 -0.000000194 0.000000024 20 6 -0.000000490 0.000002889 0.000000606 21 6 0.000000797 -0.000002173 0.000003989 22 6 0.000000549 -0.000003344 -0.000002082 23 6 -0.000000087 0.000001568 0.000000579 24 6 0.000000074 -0.000000779 -0.000001599 25 6 0.000000195 0.000000789 0.000005445 26 6 0.000000420 -0.000001739 -0.000001991 27 6 -0.000000163 0.000000924 -0.000000907 28 6 0.000000175 -0.000001028 -0.000001993 29 6 -0.000000103 0.000001602 -0.000000437 30 6 -0.000000039 0.000000628 -0.000001072 31 6 -0.000000556 0.000001256 -0.000000596 32 1 0.000000267 -0.000001395 -0.000002198 33 1 0.000000281 -0.000001526 0.000001635 34 1 0.000000503 -0.000002515 0.000000998 35 1 -0.000000449 0.000002147 -0.000002727 36 1 -0.000000367 0.000001752 -0.000003055 37 1 -0.000000218 0.000000681 -0.000004446 38 1 -0.000000238 0.000001799 0.000001909 39 1 -0.000000556 0.000003422 0.000000816 40 1 0.000000205 -0.000001191 -0.000000178 41 1 -0.000000744 0.000004240 0.000000911 42 1 0.000000505 -0.000002824 0.000003727 43 1 0.000000726 -0.000004397 -0.000002319 44 1 -0.000000169 0.000001685 0.000006582 45 1 0.000000479 -0.000003116 -0.000002601 46 1 -0.000000310 0.000001676 -0.000000442 47 1 0.000000230 -0.000001879 -0.000002158 48 1 -0.000000541 0.000002919 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006582 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000126 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 40 DE= 2.23D-11 DEPred=-2.05D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00156 0.00292 0.00334 0.00523 0.00642 Eigenvalues --- 0.00828 0.00944 0.01197 0.01416 0.01492 Eigenvalues --- 0.01667 0.01832 0.01955 0.02093 0.02102 Eigenvalues --- 0.02151 0.02159 0.02174 0.02194 0.02200 Eigenvalues --- 0.02211 0.02215 0.02218 0.02226 0.02251 Eigenvalues --- 0.02261 0.02277 0.02288 0.02310 0.02469 Eigenvalues --- 0.02511 0.02678 0.02736 0.03278 0.03890 Eigenvalues --- 0.04923 0.05200 0.05369 0.05565 0.05611 Eigenvalues --- 0.05697 0.05996 0.06426 0.06560 0.07024 Eigenvalues --- 0.07572 0.08337 0.08442 0.09308 0.12521 Eigenvalues --- 0.14623 0.15120 0.15571 0.15933 0.15966 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16034 0.16060 0.16170 0.16380 0.17087 Eigenvalues --- 0.17439 0.19447 0.20273 0.21955 0.22254 Eigenvalues --- 0.22768 0.23001 0.23229 0.23785 0.23953 Eigenvalues --- 0.24193 0.24682 0.24777 0.24978 0.25181 Eigenvalues --- 0.25459 0.25738 0.25910 0.26466 0.27300 Eigenvalues --- 0.28175 0.29008 0.29485 0.30389 0.31826 Eigenvalues --- 0.32439 0.32959 0.33543 0.34480 0.34516 Eigenvalues --- 0.34544 0.34581 0.34676 0.34870 0.35064 Eigenvalues --- 0.35397 0.35489 0.35518 0.35572 0.35650 Eigenvalues --- 0.35732 0.35755 0.35997 0.36068 0.36193 Eigenvalues --- 0.36360 0.40115 0.41390 0.42039 0.42661 Eigenvalues --- 0.43087 0.43481 0.44300 0.45818 0.46460 Eigenvalues --- 0.46657 0.46881 0.47375 0.47667 0.47851 Eigenvalues --- 0.47991 0.48978 0.49674 0.50035 0.51773 Eigenvalues --- 0.52657 0.53649 0.54991 0.56386 0.61000 Eigenvalues --- 0.65041 0.65682 1.28471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.11922365D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32603 0.67397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50126 0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 0.00000 2.62808 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92927 0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84319 -0.00000 0.00001 0.00000 0.00001 -2.84318 D6 -0.75744 0.00000 0.00001 0.00000 0.00001 -0.75743 D7 1.35575 0.00000 0.00001 0.00000 0.00001 1.35576 D8 3.03744 -0.00000 -0.00001 0.00000 -0.00001 3.03743 D9 0.00982 -0.00000 0.00000 -0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00001 0.00000 -0.00001 -1.02795 D11 1.05842 -0.00000 -0.00001 0.00000 -0.00001 1.05840 D12 3.12154 -0.00000 -0.00001 0.00000 -0.00001 3.12153 D13 1.97339 -0.00000 -0.00003 0.00000 -0.00003 1.97336 D14 -2.22344 -0.00000 -0.00003 0.00000 -0.00003 -2.22347 D15 -0.16032 -0.00000 -0.00003 0.00000 -0.00003 -0.16034 D16 -0.01599 0.00000 -0.00000 0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00001 -0.00000 0.00001 -3.02902 D19 0.11910 0.00000 0.00001 -0.00000 0.00001 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D25 3.13553 0.00000 -0.00000 0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00001 -0.00000 -0.00001 -0.92119 D31 1.25051 -0.00000 -0.00001 -0.00000 -0.00001 1.25050 D32 -2.98702 0.00000 -0.00001 -0.00000 -0.00001 -2.98703 D33 -2.99199 -0.00000 -0.00001 -0.00000 -0.00001 -2.99200 D34 -0.82030 -0.00000 -0.00001 -0.00000 -0.00001 -0.82031 D35 1.22535 -0.00000 -0.00001 -0.00000 -0.00001 1.22534 D36 1.17485 -0.00000 -0.00001 -0.00000 -0.00001 1.17484 D37 -2.93665 -0.00000 -0.00001 -0.00000 -0.00001 -2.93666 D38 -0.89100 -0.00000 -0.00001 -0.00000 -0.00001 -0.89100 D39 1.23015 0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20380 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00001 -3.07156 D49 0.06359 -0.00000 -0.00001 -0.00000 -0.00001 0.06358 D50 1.14876 0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 0.00000 -0.00000 -0.00000 -0.00001 -1.99929 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00001 -0.96994 D53 2.16521 -0.00000 -0.00000 -0.00000 -0.00001 2.16520 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 -0.00000 0.00000 0.00000 1.92999 D64 -1.22227 -0.00000 -0.00000 0.00000 -0.00000 -1.22228 D65 -2.17096 0.00000 -0.00000 0.00000 -0.00000 -2.17096 D66 0.95996 -0.00000 -0.00000 0.00000 -0.00000 0.95996 D67 -0.10475 -0.00000 -0.00000 0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 0.00000 -0.00000 3.02616 D69 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92628 0.00000 0.00001 0.00000 0.00001 -2.92627 D90 0.21694 0.00000 0.00001 0.00000 0.00001 0.21695 D91 0.22998 0.00000 0.00001 0.00000 0.00001 0.22999 D92 -2.90998 0.00000 0.00001 0.00000 0.00001 -2.90997 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 0.00000 0.00000 -0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.046489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763218 -1.701242 2.596209 2 9 0 -3.549686 -0.999967 1.766489 3 9 0 -6.991847 -0.956911 -1.399029 4 8 0 -0.814830 0.236530 -1.265601 5 7 0 -2.119254 2.019141 0.700690 6 7 0 1.555789 -1.052659 0.249861 7 7 0 -1.848967 2.725778 -0.421574 8 7 0 -3.658842 3.572146 0.623456 9 7 0 8.633210 0.990205 -1.670514 10 6 0 -1.514161 -0.222347 -0.134553 11 6 0 -0.878706 -1.580819 0.288859 12 6 0 -1.367247 0.817537 1.004065 13 6 0 -2.998764 -0.433027 -0.467691 14 6 0 -0.818956 -2.561846 -0.886501 15 6 0 0.489518 -1.408349 0.897836 16 6 0 -3.943041 -0.806172 0.487316 17 6 0 -3.470913 -0.247431 -1.767010 18 6 0 2.659050 -0.984239 1.074824 19 6 0 -5.286130 -0.988504 0.208120 20 6 0 -4.810066 -0.419747 -2.100284 21 6 0 -3.203872 2.529760 1.300495 22 6 0 2.417620 -1.300327 2.383229 23 6 0 -5.695385 -0.787381 -1.100683 24 6 0 3.954104 -0.573979 0.498417 25 6 0 -2.799312 3.644592 -0.421996 26 6 0 5.152295 -0.726631 1.207310 27 6 0 3.990544 -0.016978 -0.785800 28 6 0 6.357734 -0.323961 0.655547 29 6 0 5.190584 0.387193 -1.349136 30 6 0 6.379797 0.236071 -0.627269 31 6 0 7.626002 0.652855 -1.204345 32 1 0 -1.530180 -1.997600 1.061730 33 1 0 -0.313105 1.081641 1.107610 34 1 0 -1.735301 0.429396 1.952639 35 1 0 -0.160354 -2.178877 -1.666796 36 1 0 -1.815118 -2.714657 -1.308407 37 1 0 -0.436385 -3.527051 -0.546620 38 1 0 -1.012754 1.183327 -1.366066 39 1 0 -2.758117 0.033451 -2.532429 40 1 0 -5.983028 -1.275029 0.985238 41 1 0 -5.163965 -0.273238 -3.113412 42 1 0 -3.613242 2.120646 2.212714 43 1 0 3.102539 -1.307146 3.218089 44 1 0 -2.866921 4.390555 -1.200620 45 1 0 5.152803 -1.174282 2.194846 46 1 0 3.064261 0.097220 -1.336112 47 1 0 7.280738 -0.446947 1.210444 48 1 0 5.210243 0.820118 -2.342810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447624 0.000000 3 F 8.755398 4.676627 0.000000 4 O 4.599867 4.266373 6.292667 0.000000 5 N 5.073745 3.506719 6.083410 2.957284 0.000000 6 N 2.560113 5.326239 8.705751 3.094910 4.810941 7 N 5.960623 4.643409 6.400535 2.824567 1.353465 8 N 7.159259 4.714091 5.975929 4.773183 2.188177 9 N 9.348026 12.813927 15.748250 9.486698 11.058789 10 C 3.851059 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107236 6.372497 2.392318 3.829919 12 C 3.663066 2.940689 6.368646 2.407098 1.449622 13 C 5.014814 2.369915 4.133590 2.419615 2.855132 14 C 3.920865 4.115180 6.398679 2.823941 5.019501 15 C 1.745041 4.151687 7.839018 3.014533 4.311873 16 C 5.234258 1.352246 3.588348 3.734388 3.369588 17 C 6.251329 3.613604 3.610506 2.745980 3.613014 18 C 2.534341 6.247163 9.962957 4.362993 5.656188 19 C 6.542597 2.333214 2.343800 4.864678 4.395186 20 C 7.400052 4.108181 2.353821 4.133922 4.586295 21 C 5.942900 3.577110 5.813181 4.189425 1.340483 22 C 1.715558 6.006607 10.146994 5.111225 5.867967 23 C 7.497713 3.587463 1.341106 4.989530 4.889808 24 C 3.981609 7.622096 11.115790 5.148924 6.606880 25 C 7.097826 5.188879 6.301252 4.032955 2.089257 26 C 4.705625 8.724212 12.422811 6.530662 7.789182 27 C 4.968940 8.020942 11.039585 4.835917 6.609468 28 C 6.079612 9.992404 13.521583 7.446517 8.794969 29 C 6.287200 9.382092 12.256457 6.007884 7.765228 30 C 6.759434 10.288465 13.446921 7.222888 8.785026 31 C 8.190469 11.681339 14.707507 8.451314 10.023268 32 H 2.775271 2.360161 6.080146 3.304472 4.075729 33 H 3.334492 3.904187 7.419200 2.568671 2.075251 34 H 3.346102 2.317266 6.386454 3.352840 2.059632 35 H 4.387976 4.966372 6.945084 2.534459 5.202464 36 H 4.787573 3.924777 5.467761 3.116394 5.151487 37 H 3.827532 4.629176 7.092693 3.850285 5.928581 38 H 5.212911 4.584289 6.350691 0.972467 2.488857 39 H 6.458474 4.491685 4.493316 2.328617 3.847619 40 H 6.949009 2.570441 2.608380 5.836212 5.085398 41 H 8.352872 5.191095 2.597628 4.752814 5.391905 42 H 5.822998 3.152996 5.825034 4.845584 2.128032 43 H 2.452442 6.815688 11.105723 6.150788 6.683458 44 H 8.043868 6.190932 6.756463 4.633706 3.130110 45 H 4.439283 8.714769 12.667112 7.041146 8.081663 46 H 4.898205 7.387439 10.111403 3.882232 5.891619 47 H 6.780241 10.858780 14.518131 8.493301 9.731459 48 H 7.108249 9.845578 12.366873 6.148370 8.026336 6 7 8 9 10 6 N 0.000000 7 N 5.130280 0.000000 8 N 6.980027 2.254789 0.000000 9 N 7.612556 10.698042 12.768057 0.000000 10 C 3.203403 2.980925 4.424072 10.334341 0.000000 11 C 2.491434 4.471342 5.864653 10.046186 1.558373 12 C 3.551140 2.430202 3.603351 10.353373 1.548998 13 C 4.652180 3.361876 4.203298 11.780288 1.536037 14 C 3.034531 5.407037 6.926094 10.127941 2.553819 15 C 1.297429 4.929540 6.487643 8.869566 2.546990 16 C 5.509472 4.205461 4.389644 12.885856 2.574302 17 C 5.475755 3.644294 4.509857 12.167614 2.548415 18 C 1.379286 6.027076 7.802572 6.864831 4.411209 19 C 6.842348 5.099657 4.860051 14.184237 3.864217 20 C 6.815268 4.634707 4.967825 13.523843 3.842662 21 C 6.049127 2.199935 1.323611 12.300961 3.533919 22 C 2.314163 6.502323 7.985060 7.766140 4.791677 23 C 7.380641 5.253419 5.111324 14.449676 4.328429 24 C 2.458217 6.738725 8.669656 5.389338 5.515997 25 C 6.440688 1.321883 1.355364 11.802844 4.085028 26 C 3.736022 7.974337 9.821227 4.831787 6.818837 27 C 2.841348 6.461831 8.566267 4.832337 5.546898 28 C 4.873833 8.821056 10.747673 3.509328 7.912099 29 C 4.223943 7.475602 9.609754 3.509784 6.841078 30 C 5.069638 8.599622 10.652135 2.595178 7.922594 31 C 6.470778 9.730610 11.798763 1.159995 9.244080 32 H 3.327951 4.961060 5.978742 10.940139 2.140765 33 H 2.963737 2.720379 4.198926 9.368185 2.164692 34 H 3.990892 3.305023 3.917092 10.997626 2.197736 35 H 2.808396 5.334569 7.110480 9.347185 2.829942 36 H 4.068593 5.512345 6.830468 11.091649 2.771302 37 H 3.275020 6.411621 7.883647 10.194424 3.500352 38 H 3.769385 1.992605 4.082455 9.652699 1.934929 39 H 5.246957 3.539900 4.826311 11.463883 2.713423 40 H 7.577863 5.922503 5.387748 15.027266 4.725764 41 H 7.554747 5.218170 5.569250 13.929834 4.711396 42 H 6.375073 3.227743 2.152829 12.897014 3.924974 43 H 3.356721 7.350444 8.732462 7.730756 5.807833 44 H 7.161902 2.101101 2.150392 12.001508 4.923954 45 H 4.090999 8.430949 10.131285 5.633760 7.126058 46 H 2.472452 5.646725 7.817617 5.649995 4.744240 47 H 5.836493 9.802101 11.669280 3.492063 8.899984 48 H 4.856363 7.560101 9.748490 3.492509 7.154072 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075522 0.000000 15 C 1.507526 2.900591 3.870920 2.495299 0.000000 16 C 3.166956 3.088394 1.393893 3.837925 4.492073 17 C 3.567080 3.638464 1.394848 3.628318 4.912651 18 C 3.672787 4.411629 5.890165 4.293270 2.217671 19 C 4.447779 4.387819 2.448943 4.860992 5.831817 20 C 4.744648 4.798006 2.438514 4.689436 6.168602 21 C 4.829769 2.528393 3.456394 6.032846 5.414053 22 C 3.915460 4.551116 6.182003 4.770533 2.436317 23 C 5.075506 5.073313 2.792492 5.193665 6.529372 24 C 4.941022 5.523475 7.021083 5.352730 3.585954 25 C 5.612394 3.475155 4.082750 6.531267 6.171756 26 C 6.160046 6.702999 8.326559 6.588467 4.722500 27 C 5.225905 5.710162 7.008902 5.442222 4.126467 28 C 7.353925 7.816637 9.424309 7.674041 5.972483 29 C 6.587289 6.980537 8.277386 6.710099 5.511159 30 C 7.538319 7.938264 9.403752 7.727715 6.302813 31 C 8.919025 9.261896 10.705486 9.041716 7.719918 32 H 1.093368 2.820438 2.635100 2.149376 2.110275 33 H 2.842350 1.091645 3.462449 4.184180 2.624550 34 H 2.746431 1.088995 2.863233 4.224681 3.072415 35 H 2.167554 4.191489 3.541527 1.090542 2.755609 36 H 2.171109 4.245528 2.704377 1.092563 3.447505 37 H 2.163675 4.706014 4.018083 1.092474 2.726288 38 H 3.224476 2.424250 2.713653 3.780722 3.754844 39 H 3.754693 3.880219 2.130412 3.633867 4.938890 40 H 5.160674 5.068000 3.424297 5.641538 6.474509 41 H 5.625714 5.706003 3.422494 5.392213 7.024276 42 H 4.987961 2.864162 3.752786 6.272073 5.569143 43 H 4.950313 5.421731 7.181570 5.813781 3.495954 44 H 6.467523 4.458264 4.880729 7.254565 7.021146 45 H 6.338546 6.920720 8.607358 6.861628 4.845952 46 H 4.582940 5.062958 6.147811 4.727806 3.726468 47 H 8.289241 8.742377 10.415589 8.629891 6.866054 48 H 7.054465 7.380037 8.513180 7.064684 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630572 6.796716 0.000000 19 C 1.383866 2.783045 7.992314 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512275 4.146527 6.839077 4.231698 4.779619 22 C 6.655575 7.280652 1.367525 8.010998 8.550833 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900566 7.769792 1.475712 9.254082 9.142632 25 C 4.684471 4.172283 7.311652 5.295931 4.835146 26 C 9.124136 9.134327 2.510017 10.489408 10.501571 27 C 8.073749 7.529224 2.484027 9.380214 8.907347 28 C 10.313428 10.123089 3.780479 11.671391 11.503196 29 C 9.392539 8.694762 3.763652 10.680783 10.061231 30 C 10.435016 9.928205 4.269688 11.759733 11.305437 31 C 11.782751 11.147583 5.704849 13.092451 12.514350 32 H 2.751608 3.851143 4.310072 3.981719 4.821369 33 H 4.138241 4.472317 3.619757 5.461279 5.724282 34 H 2.923681 4.160075 4.698856 4.202639 5.157655 35 H 4.564344 3.834100 4.110071 5.586222 4.990217 36 H 3.375647 3.006522 5.356521 4.162617 3.855307 37 H 4.557284 4.631805 4.321654 5.525747 5.585543 38 H 3.997464 2.872346 4.913087 5.045459 4.186706 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865431 8.647433 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413507 4.633168 7.090610 4.060021 5.146644 43 H 7.572866 8.317721 2.212360 8.918028 9.575066 44 H 5.568945 4.711318 8.037563 6.063943 5.265380 45 H 9.262049 9.535399 2.740323 10.627931 10.875488 46 H 7.296800 6.558426 2.673268 8.561103 7.928192 47 H 11.252786 11.158093 4.654791 12.618404 12.535917 48 H 9.717872 8.765481 4.630822 10.952269 10.099637 21 22 23 24 25 21 C 0.000000 22 C 6.887892 0.000000 23 C 4.793404 8.844297 0.000000 24 C 7.843032 2.537890 9.783420 0.000000 25 C 2.091290 7.716080 5.337625 8.015743 0.000000 26 C 8.968740 3.031561 11.090657 1.400533 9.219017 27 C 7.911898 3.763485 9.721620 1.400282 7.722797 28 C 9.999200 4.411652 12.189207 2.421700 10.038028 29 C 9.059693 4.946474 10.951970 2.422021 8.678057 30 C 10.041116 5.207924 12.127720 2.794161 9.793681 31 C 11.273117 6.619128 13.399416 4.229344 10.874269 32 H 4.832727 4.221099 4.846605 5.693979 5.970466 33 H 3.238949 3.841593 6.110543 4.617496 3.884538 34 H 2.644527 4.519303 5.146414 5.957420 4.136242 35 H 6.343428 4.880625 5.735269 4.918599 6.513556 36 H 6.019877 5.791768 4.337512 6.413348 6.495722 37 H 6.910556 4.657001 5.955657 5.393434 7.551914 38 H 3.704650 5.656254 5.087352 5.588747 3.184475 39 H 4.595821 7.261605 3.369154 7.389784 4.182817 40 H 4.722236 8.516214 2.161390 9.973719 6.026527 41 H 5.584026 9.420637 2.144255 9.811979 5.308925 42 H 1.080325 6.935664 4.875504 8.213681 3.150649 43 H 7.626916 1.079885 9.814551 2.942671 8.520668 44 H 3.135550 8.553157 5.900951 8.605795 1.080411 45 H 9.184434 2.744559 11.344311 2.162202 9.659480 46 H 7.222081 4.025516 8.807345 2.146585 6.913823 47 H 10.899356 5.074801 13.184725 3.404352 11.000589 48 H 9.327051 5.884767 11.093225 3.404991 8.707476 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803825 6.149360 8.073738 7.527827 8.391051 33 H 5.757637 4.828391 6.832288 6.066997 6.965610 34 H 7.023596 6.362672 8.230869 7.672769 8.517518 35 H 6.212387 4.762343 7.163760 5.942908 7.048841 36 H 7.669806 6.423107 8.738881 7.661787 8.736553 37 H 6.492455 5.654690 7.606907 6.901312 7.786393 38 H 6.948239 5.177879 7.789924 6.254239 7.489520 39 H 8.782824 6.971204 9.663833 8.044076 9.336603 40 H 11.151031 10.207420 12.381746 11.535246 12.558784 41 H 11.193723 9.449258 12.122589 10.524519 11.819422 42 H 9.271055 8.448556 10.383701 9.653962 10.558313 43 H 2.929459 4.299327 4.257883 5.300025 5.282870 44 H 9.812825 8.162307 10.524556 8.998463 10.153337 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280000 3.311360 0.000000 34 H 9.881825 2.593473 1.778241 0.000000 35 H 8.298187 3.058453 4.283881 4.731157 0.000000 36 H 10.024256 2.492570 4.743949 4.530547 1.775879 37 H 9.105289 2.474348 4.898134 4.856639 1.774418 38 H 8.656538 4.034875 2.572726 3.479121 3.481585 39 H 10.487010 4.307084 4.508510 4.617223 3.520239 40 H 13.918215 4.511742 6.141409 4.678046 6.461715 41 H 12.964776 5.797381 6.571420 6.157459 5.546195 42 H 11.838552 4.756455 3.632037 2.540596 6.742324 43 H 6.622782 5.156424 4.671943 5.293547 5.938728 44 H 11.138754 6.907505 4.774810 5.187908 7.120412 45 H 4.583627 6.828183 6.012273 7.076470 6.644632 46 H 4.597344 5.589884 4.283394 5.827694 3.960822 47 H 2.675813 8.947566 7.746845 9.088884 8.163819 48 H 2.675812 8.060008 6.517757 8.175826 6.188237 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980124 4.815740 0.000000 39 H 3.152709 4.691593 2.393514 0.000000 40 H 4.970394 6.179275 6.022937 4.948349 0.000000 41 H 4.520326 6.286949 4.733641 2.493933 4.298068 42 H 6.245935 7.042928 4.522032 5.253951 4.318934 43 H 6.830344 5.623611 6.644740 8.319432 9.355971 44 H 7.183450 8.308051 3.708318 4.557402 6.825463 45 H 7.949683 6.655087 7.500167 9.294536 11.201788 46 H 5.631674 5.100309 4.219310 5.944352 9.440613 47 H 9.706787 8.492839 8.836187 10.724668 13.291499 48 H 7.932233 7.349053 6.309646 8.009342 11.864016 41 42 43 44 45 41 H 0.000000 42 H 6.041775 0.000000 43 H 10.463841 7.606725 0.000000 44 H 5.539508 4.166573 9.360729 0.000000 45 H 11.637233 9.364851 2.295269 10.335017 0.000000 46 H 8.426134 7.827993 4.765969 7.323251 4.294927 47 H 13.175604 11.237255 4.714651 11.497376 2.454826 48 H 10.460088 10.014892 6.315954 8.904672 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237193348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816026121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2294 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2660 3. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 -0.000003481 -0.000002303 2 9 0.000000396 -0.000002263 -0.000000380 3 9 -0.000000298 0.000002019 0.000000480 4 8 -0.000000287 0.000001645 0.000000605 5 7 0.000000219 -0.000000856 0.000003231 6 7 0.000000033 -0.000000391 -0.000001598 7 7 -0.000000100 0.000000592 0.000003948 8 7 0.000000331 -0.000000783 0.000005768 9 7 -0.000000339 0.000001943 -0.000000556 10 6 0.000000043 0.000000190 0.000000134 11 6 0.000000042 -0.000000389 -0.000001770 12 6 0.000000294 -0.000001415 0.000001510 13 6 -0.000000037 0.000000696 0.000000239 14 6 -0.000000264 0.000001147 -0.000003098 15 6 0.000000213 -0.000001254 -0.000001855 16 6 0.000000048 -0.000000594 0.000000091 17 6 -0.000000486 0.000002404 0.000000471 18 6 0.000000240 -0.000001515 -0.000001823 19 6 -0.000000021 -0.000000148 -0.000000014 20 6 -0.000000492 0.000002860 0.000000704 21 6 0.000000233 -0.000001546 0.000004280 22 6 0.000000527 -0.000003256 -0.000002164 23 6 -0.000000274 0.000001588 0.000000347 24 6 0.000000133 -0.000000819 -0.000001516 25 6 0.000000110 0.000000529 0.000005597 26 6 0.000000241 -0.000001763 -0.000002039 27 6 -0.000000178 0.000000881 -0.000000826 28 6 0.000000116 -0.000001059 -0.000001768 29 6 -0.000000251 0.000001584 -0.000000557 30 6 -0.000000101 0.000000642 -0.000001077 31 6 -0.000000297 0.000001324 -0.000000757 32 1 0.000000178 -0.000001398 -0.000002150 33 1 0.000000318 -0.000001482 0.000001620 34 1 0.000000448 -0.000002577 0.000001114 35 1 -0.000000440 0.000002175 -0.000002713 36 1 -0.000000380 0.000001744 -0.000003052 37 1 -0.000000218 0.000000705 -0.000004437 38 1 -0.000000292 0.000001816 0.000001933 39 1 -0.000000549 0.000003384 0.000000798 40 1 0.000000208 -0.000001160 -0.000000183 41 1 -0.000000700 0.000004217 0.000000965 42 1 0.000000600 -0.000002842 0.000003761 43 1 0.000000713 -0.000004367 -0.000002323 44 1 -0.000000155 0.000001623 0.000006581 45 1 0.000000479 -0.000003056 -0.000002614 46 1 -0.000000302 0.000001623 -0.000000471 47 1 0.000000278 -0.000001815 -0.000002133 48 1 -0.000000511 0.000002897 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006581 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000053 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 DE= -6.46D-11 DEPred=-5.05D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00170 0.00317 0.00373 0.00526 0.00588 Eigenvalues --- 0.00829 0.00927 0.01187 0.01412 0.01493 Eigenvalues --- 0.01717 0.01851 0.01946 0.02084 0.02101 Eigenvalues --- 0.02149 0.02156 0.02166 0.02194 0.02201 Eigenvalues --- 0.02213 0.02216 0.02224 0.02229 0.02251 Eigenvalues --- 0.02262 0.02277 0.02288 0.02313 0.02465 Eigenvalues --- 0.02510 0.02676 0.02740 0.03196 0.03911 Eigenvalues --- 0.04937 0.05166 0.05322 0.05552 0.05611 Eigenvalues --- 0.05690 0.05990 0.06462 0.06547 0.06930 Eigenvalues --- 0.07603 0.08307 0.08459 0.09311 0.12432 Eigenvalues --- 0.14742 0.15229 0.15645 0.15940 0.15993 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16010 Eigenvalues --- 0.16035 0.16065 0.16161 0.16371 0.17122 Eigenvalues --- 0.17494 0.19443 0.19924 0.21984 0.22239 Eigenvalues --- 0.22826 0.22984 0.23358 0.23921 0.24033 Eigenvalues --- 0.24213 0.24734 0.24836 0.24984 0.25152 Eigenvalues --- 0.25508 0.25731 0.25850 0.26556 0.27211 Eigenvalues --- 0.28264 0.28910 0.29504 0.30537 0.31834 Eigenvalues --- 0.32622 0.32684 0.33211 0.34512 0.34532 Eigenvalues --- 0.34588 0.34627 0.34700 0.34879 0.35084 Eigenvalues --- 0.35434 0.35489 0.35528 0.35567 0.35655 Eigenvalues --- 0.35737 0.35774 0.36009 0.36069 0.36238 Eigenvalues --- 0.36294 0.40243 0.41381 0.42042 0.42680 Eigenvalues --- 0.43109 0.43511 0.44457 0.45829 0.46232 Eigenvalues --- 0.46498 0.46836 0.47473 0.47683 0.47808 Eigenvalues --- 0.47956 0.49085 0.49695 0.50052 0.51961 Eigenvalues --- 0.52639 0.53661 0.54845 0.56419 0.61028 Eigenvalues --- 0.64852 0.65429 1.28692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.64104642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64015 0.35985 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 -0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 -0.00000 0.00001 0.00000 -2.84317 D6 -0.75743 -0.00000 -0.00000 0.00001 0.00000 -0.75742 D7 1.35576 -0.00000 -0.00000 0.00000 0.00000 1.35576 D8 3.03743 0.00000 0.00000 -0.00000 0.00000 3.03743 D9 0.00983 0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 -0.00001 -0.00000 -1.02795 D11 1.05840 0.00000 0.00000 -0.00001 -0.00000 1.05840 D12 3.12153 0.00000 0.00000 -0.00001 -0.00000 3.12153 D13 1.97336 0.00000 0.00001 -0.00001 -0.00000 1.97336 D14 -2.22347 0.00000 0.00001 -0.00001 -0.00000 -2.22347 D15 -0.16034 0.00000 0.00001 -0.00001 -0.00000 -0.16034 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 -0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 0.00000 -0.00842 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 0.00000 0.00000 -0.00001 -0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 -0.00001 -0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 -0.00001 -0.00000 -0.82031 D35 1.22534 0.00000 0.00000 -0.00001 -0.00000 1.22534 D36 1.17484 0.00000 0.00000 -0.00001 -0.00000 1.17484 D37 -2.93666 0.00000 0.00000 -0.00001 -0.00000 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00001 -0.00000 -0.89101 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 -0.00000 0.00000 -0.88804 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20380 0.00000 0.00000 -0.00000 0.00000 1.20380 D48 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06358 0.00000 0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99929 -0.00000 0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96994 0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16520 0.00000 0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03103 D63 1.92999 -0.00000 -0.00000 -0.00001 -0.00001 1.92999 D64 -1.22228 0.00000 0.00000 -0.00000 -0.00000 -1.22228 D65 -2.17096 -0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95996 0.00000 0.00000 -0.00001 -0.00000 0.95995 D67 -0.10475 -0.00000 0.00000 -0.00001 -0.00001 -0.10476 D68 3.02616 0.00000 0.00000 -0.00001 -0.00000 3.02616 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 -0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 0.00000 -0.00000 0.00410 D89 -2.92627 -0.00000 -0.00000 -0.00002 -0.00002 -2.92629 D90 0.21695 -0.00000 -0.00000 -0.00002 -0.00002 0.21693 D91 0.22999 -0.00000 -0.00000 -0.00002 -0.00002 0.22997 D92 -2.90997 -0.00000 -0.00000 -0.00002 -0.00002 -2.91000 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 -0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.927304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763218 -1.701236 2.596209 2 9 0 -3.549689 -0.999976 1.766485 3 9 0 -6.991844 -0.956910 -1.399040 4 8 0 -0.814829 0.236537 -1.265596 5 7 0 -2.119259 2.019140 0.700700 6 7 0 1.555791 -1.052659 0.249860 7 7 0 -1.848969 2.725782 -0.421559 8 7 0 -3.658849 3.572142 0.623468 9 7 0 8.633213 0.990191 -1.670523 10 6 0 -1.514162 -0.222345 -0.134551 11 6 0 -0.878705 -1.580818 0.288858 12 6 0 -1.367251 0.817535 1.004071 13 6 0 -2.998763 -0.433025 -0.467692 14 6 0 -0.818955 -2.561841 -0.886504 15 6 0 0.489519 -1.408348 0.897835 16 6 0 -3.943042 -0.806176 0.487312 17 6 0 -3.470910 -0.247423 -1.767011 18 6 0 2.659051 -0.984237 1.074824 19 6 0 -5.286130 -0.988508 0.208112 20 6 0 -4.810062 -0.419740 -2.100288 21 6 0 -3.203880 2.529754 1.300504 22 6 0 2.417620 -1.300322 2.383229 23 6 0 -5.695382 -0.787380 -1.100691 24 6 0 3.954106 -0.573979 0.498415 25 6 0 -2.799315 3.644595 -0.421981 26 6 0 5.152293 -0.726605 1.207319 27 6 0 3.990549 -0.017008 -0.785814 28 6 0 6.357732 -0.323939 0.655554 29 6 0 5.190589 0.387160 -1.349152 30 6 0 6.379799 0.236064 -0.627275 31 6 0 7.626004 0.652844 -1.204352 32 1 0 -1.530179 -1.997601 1.061728 33 1 0 -0.313109 1.081640 1.107619 34 1 0 -1.735306 0.429390 1.952643 35 1 0 -0.160354 -2.178870 -1.666799 36 1 0 -1.815117 -2.714653 -1.308410 37 1 0 -0.436382 -3.527046 -0.546627 38 1 0 -1.012753 1.183335 -1.366056 39 1 0 -2.758113 0.033463 -2.532427 40 1 0 -5.983029 -1.275037 0.985228 41 1 0 -5.163960 -0.273226 -3.113416 42 1 0 -3.613253 2.120635 2.212719 43 1 0 3.102538 -1.307140 3.218090 44 1 0 -2.866922 4.390562 -1.200601 45 1 0 5.152799 -1.174233 2.194866 46 1 0 3.064269 0.097171 -1.336135 47 1 0 7.280734 -0.446904 1.210460 48 1 0 5.210251 0.820063 -2.342836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447625 0.000000 3 F 8.755400 4.676627 0.000000 4 O 4.599863 4.266373 6.292666 0.000000 5 N 5.073738 3.506720 6.083409 2.957284 0.000000 6 N 2.560113 5.326242 8.705751 3.094910 4.810945 7 N 5.960616 4.643411 6.400536 2.824568 1.353465 8 N 7.159253 4.714093 5.975927 4.773183 2.188177 9 N 9.348027 12.813933 15.748248 9.486699 11.058801 10 C 3.851055 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107235 6.372498 2.392318 3.829919 12 C 3.663060 2.940690 6.368646 2.407098 1.449622 13 C 5.014813 2.369915 4.133590 2.419614 2.855132 14 C 3.920868 4.115177 6.398677 2.823942 5.019502 15 C 1.745042 4.151689 7.839019 3.014532 4.311873 16 C 5.234258 1.352246 3.588348 3.734388 3.369589 17 C 6.251328 3.613604 3.610506 2.745979 3.613013 18 C 2.534341 6.247167 9.962958 4.362991 5.656190 19 C 6.542599 2.333214 2.343800 4.864677 4.395186 20 C 7.400052 4.108181 2.353821 4.133921 4.586294 21 C 5.942895 3.577110 5.813178 4.189425 1.340483 22 C 1.715558 6.006609 10.146995 5.111222 5.867964 23 C 7.497714 3.587463 1.341106 4.989529 4.889808 24 C 3.981609 7.622100 11.115790 5.148923 6.606886 25 C 7.097818 5.188881 6.301254 4.032955 2.089257 26 C 4.705625 8.724213 12.422811 6.530659 7.789175 27 C 4.968941 8.020951 11.039585 4.835921 6.609491 28 C 6.079612 9.992406 13.521583 7.446515 8.794966 29 C 6.287201 9.382100 12.256455 6.007888 7.765251 30 C 6.759435 10.288470 13.446920 7.222889 8.785036 31 C 8.190470 11.681344 14.707505 8.451315 10.023280 32 H 2.775272 2.360161 6.080148 3.304472 4.075728 33 H 3.334483 3.904187 7.419200 2.568672 2.075251 34 H 3.346097 2.317267 6.386454 3.352840 2.059632 35 H 4.387979 4.966369 6.945080 2.534461 5.202465 36 H 4.787575 3.924772 5.467758 3.116397 5.151487 37 H 3.827537 4.629173 7.092693 3.850286 5.928581 38 H 5.212904 4.584289 6.350691 0.972467 2.488857 39 H 6.458472 4.491685 4.493316 2.328616 3.847617 40 H 6.949011 2.570441 2.608380 5.836211 5.085399 41 H 8.352872 5.191095 2.597628 4.752813 5.391904 42 H 5.822994 3.152995 5.825029 4.845583 2.128032 43 H 2.452441 6.815690 11.105724 6.150784 6.683454 44 H 8.043861 6.190935 6.756465 4.633707 3.130111 45 H 4.439283 8.714768 12.667113 7.041140 8.081645 46 H 4.898207 7.387450 10.111402 3.882241 5.891657 47 H 6.780241 10.858781 14.518130 8.493297 9.731449 48 H 7.108250 9.845588 12.366872 6.148376 8.026370 6 7 8 9 10 6 N 0.000000 7 N 5.130283 0.000000 8 N 6.980031 2.254789 0.000000 9 N 7.612556 10.698052 12.768071 0.000000 10 C 3.203404 2.980926 4.424071 10.334344 0.000000 11 C 2.491434 4.471343 5.864653 10.046186 1.558374 12 C 3.551145 2.430202 3.603351 10.353383 1.548998 13 C 4.652181 3.361878 4.203297 11.780289 1.536037 14 C 3.034530 5.407039 6.926093 10.127936 2.553819 15 C 1.297429 4.929539 6.487643 8.869566 2.546990 16 C 5.509473 4.205463 4.389644 12.885859 2.574302 17 C 5.475755 3.644295 4.509855 12.167612 2.548415 18 C 1.379286 6.027076 7.802574 6.864831 4.411209 19 C 6.842349 5.099659 4.860051 14.184239 3.864217 20 C 6.815267 4.634708 4.967823 13.523840 3.842662 21 C 6.049132 2.199935 1.323611 12.300976 3.533918 22 C 2.314163 6.502317 7.985057 7.766142 4.791675 23 C 7.380642 5.253420 5.111323 14.449675 4.328429 24 C 2.458217 6.738727 8.669662 5.389338 5.515998 25 C 6.440692 1.321883 1.355364 11.802856 4.085028 26 C 3.736024 7.974327 9.821219 4.831787 6.818835 27 C 2.841345 6.461853 8.566292 4.832337 5.546904 28 C 4.873834 8.821049 10.747668 3.509328 7.912098 29 C 4.223941 7.475624 9.609781 3.509784 6.841084 30 C 5.069638 8.599630 10.652147 2.595178 7.922596 31 C 6.470778 9.730619 11.798777 1.159995 9.244082 32 H 3.327950 4.961060 5.978741 10.940138 2.140765 33 H 2.963743 2.720378 4.198926 9.368197 2.164692 34 H 3.990897 3.305023 3.917093 10.997637 2.197735 35 H 2.808395 5.334571 7.110480 9.347180 2.829942 36 H 4.068592 5.512348 6.830468 11.091645 2.771303 37 H 3.275017 6.411623 7.883647 10.194417 3.500352 38 H 3.769385 1.992605 4.082454 9.652702 1.934929 39 H 5.246956 3.539900 4.826308 11.463879 2.713423 40 H 7.577864 5.922505 5.387748 15.027269 4.725764 41 H 7.554746 5.218171 5.569247 13.929829 4.711396 42 H 6.375078 3.227743 2.152829 12.897030 3.924973 43 H 3.356721 7.350437 8.732458 7.730758 5.807831 44 H 7.161905 2.101102 2.150392 12.001519 4.923955 45 H 4.091002 8.430928 10.131264 5.633759 7.126054 46 H 2.472447 5.646764 7.817658 5.649995 4.744251 47 H 5.836495 9.802087 11.669266 3.492063 8.899982 48 H 4.856360 7.560136 9.748530 3.492509 7.154080 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075520 0.000000 15 C 1.507526 2.900592 3.870921 2.495299 0.000000 16 C 3.166956 3.088394 1.393893 3.837923 4.492074 17 C 3.567080 3.638463 1.394848 3.628318 4.912651 18 C 3.672788 4.411631 5.890165 4.293270 2.217671 19 C 4.447780 4.387820 2.448943 4.860989 5.831818 20 C 4.744648 4.798005 2.438514 4.689436 6.168602 21 C 4.829768 2.528393 3.456393 6.032845 5.414054 22 C 3.915460 4.551114 6.182002 4.770535 2.436317 23 C 5.075507 5.073312 2.792492 5.193663 6.529373 24 C 4.941022 5.523480 7.021083 5.352729 3.585954 25 C 5.612394 3.475155 4.082751 6.531268 6.171756 26 C 6.160048 6.702994 8.326558 6.588474 4.722502 27 C 5.225903 5.710181 7.008906 5.442210 4.126465 28 C 7.353927 7.816635 9.424308 7.674046 5.972484 29 C 6.587287 6.980555 8.277389 6.710087 5.511158 30 C 7.538318 7.938273 9.403753 7.727712 6.302813 31 C 8.919025 9.261905 10.705487 9.041712 7.719917 32 H 1.093368 2.820436 2.635102 2.149376 2.110275 33 H 2.842349 1.091645 3.462449 4.184180 2.624550 34 H 2.746430 1.088995 2.863233 4.224680 3.072417 35 H 2.167554 4.191490 3.541524 1.090542 2.755610 36 H 2.171109 4.245528 2.704376 1.092563 3.447505 37 H 2.163675 4.706014 4.018083 1.092474 2.726288 38 H 3.224476 2.424249 2.713654 3.780724 3.754842 39 H 3.754694 3.880217 2.130412 3.633869 4.938889 40 H 5.160674 5.068000 3.424296 5.641535 6.474511 41 H 5.625715 5.706002 3.422494 5.392213 7.024276 42 H 4.987960 2.864162 3.752783 6.272071 5.569145 43 H 4.950313 5.421728 7.181569 5.813783 3.495954 44 H 6.467524 4.458264 4.880731 7.254567 7.021146 45 H 6.338551 6.920707 8.607356 6.861643 4.845956 46 H 4.582935 5.062989 6.147817 4.727783 3.726465 47 H 8.289244 8.742371 10.415587 8.629900 6.866055 48 H 7.054461 7.380062 8.513184 7.064665 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630573 6.796715 0.000000 19 C 1.383866 2.783045 7.992316 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512275 4.146525 6.839080 4.231697 4.779616 22 C 6.655576 7.280650 1.367525 8.011000 8.550833 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900568 7.769791 1.475712 9.254084 9.142630 25 C 4.684473 4.172284 7.311653 5.295934 4.835146 26 C 9.124136 9.134325 2.510017 10.489409 10.501570 27 C 8.073754 7.529224 2.484027 9.380218 8.907345 28 C 10.313428 10.123086 3.780479 11.671392 11.503194 29 C 9.392543 8.694761 3.763652 10.680786 10.061229 30 C 10.435018 9.928203 4.269688 11.759734 11.305434 31 C 11.782754 11.147581 5.704849 13.092452 12.514347 32 H 2.751609 3.851145 4.310072 3.981720 4.821372 33 H 4.138241 4.472316 3.619759 5.461279 5.724282 34 H 2.923681 4.160075 4.698860 4.202639 5.157654 35 H 4.564341 3.834098 4.110071 5.586218 4.990214 36 H 3.375643 3.006524 5.356521 4.162613 3.855307 37 H 4.557282 4.631806 4.321653 5.525745 5.585543 38 H 3.997465 2.872346 4.913085 5.045460 4.186706 39 H 3.350802 1.082976 6.587385 3.865986 2.145374 40 H 2.151581 3.865431 8.647435 1.082440 3.409956 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413505 4.633164 7.090615 4.060017 5.146639 43 H 7.572867 8.317719 2.212360 8.918030 9.575065 44 H 5.568948 4.711320 8.037562 6.063946 5.265381 45 H 9.262048 9.535397 2.740324 10.627932 10.875487 46 H 7.296807 6.558426 2.673269 8.561107 7.928191 47 H 11.252785 11.158090 4.654791 12.618404 12.535915 48 H 9.717878 8.765481 4.630822 10.952273 10.099634 21 22 23 24 25 21 C 0.000000 22 C 6.887890 0.000000 23 C 4.793402 8.844298 0.000000 24 C 7.843039 2.537890 9.783420 0.000000 25 C 2.091291 7.716075 5.337626 8.015746 0.000000 26 C 8.968734 3.031560 11.090657 1.400533 9.219007 27 C 7.911923 3.763487 9.721620 1.400282 7.722821 28 C 9.999197 4.411652 12.189206 2.421700 10.038020 29 C 9.059718 4.946476 10.951970 2.422021 8.678081 30 C 10.041128 5.207925 12.127719 2.794161 9.793690 31 C 11.273131 6.619129 13.399415 4.229344 10.874279 32 H 4.832725 4.221099 4.846608 5.693979 5.970466 33 H 3.238949 3.841589 6.110543 4.617502 3.884538 34 H 2.644527 4.519303 5.146414 5.957427 4.136242 35 H 6.343428 4.880627 5.735265 4.918598 6.513557 36 H 6.019875 5.791769 4.337510 6.413348 6.495724 37 H 6.910555 4.657004 5.955656 5.393432 7.551915 38 H 3.704650 5.656248 5.087353 5.588746 3.184476 39 H 4.595817 7.261602 3.369154 7.389782 4.182817 40 H 4.722236 8.516217 2.161390 9.973721 6.026529 41 H 5.584022 9.420636 2.144255 9.811977 5.308925 42 H 1.080325 6.935664 4.875500 8.213689 3.150650 43 H 7.626913 1.079885 9.814552 2.942672 8.520661 44 H 3.135550 8.553151 5.900954 8.605797 1.080411 45 H 9.184416 2.744556 11.344311 2.162202 9.659457 46 H 7.222120 4.025520 8.807346 2.146585 6.913864 47 H 10.899346 5.074800 13.184724 3.404352 11.000574 48 H 9.327088 5.884770 11.093225 3.404991 8.707515 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803827 6.149358 8.073739 7.527825 8.391051 33 H 5.757631 4.828415 6.832286 6.067020 6.965621 34 H 7.023593 6.362691 8.230870 7.672787 8.517528 35 H 6.212395 4.762329 7.163766 5.942895 7.048838 36 H 7.669813 6.423095 8.738886 7.661776 8.736551 37 H 6.492465 5.654671 7.606913 6.901295 7.786388 38 H 6.948232 5.177889 7.789918 6.254249 7.489522 39 H 8.782821 6.971202 9.663829 8.044073 9.336600 40 H 11.151032 10.207424 12.381747 11.535250 12.558786 41 H 11.193721 9.449255 12.122586 10.524515 11.819418 42 H 9.271052 8.448581 10.383701 9.653989 10.558326 43 H 2.929456 4.299331 4.257882 5.300029 5.282873 44 H 9.812813 8.162330 10.524546 8.998488 10.153345 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280012 3.311358 0.000000 34 H 9.881836 2.593471 1.778241 0.000000 35 H 8.298182 3.058453 4.283883 4.731158 0.000000 36 H 10.024252 2.492570 4.743950 4.530545 1.775879 37 H 9.105282 2.474348 4.898134 4.856639 1.774418 38 H 8.656540 4.034875 2.572725 3.479121 3.481587 39 H 10.487007 4.307086 4.508509 4.617222 3.520239 40 H 13.918217 4.511743 6.141409 4.678046 6.461711 41 H 12.964771 5.797384 6.571419 6.157458 5.546192 42 H 11.838567 4.756453 3.632038 2.540597 6.742322 43 H 6.622784 5.156423 4.671938 5.293546 5.938730 44 H 11.138763 6.907506 4.774810 5.187908 7.120413 45 H 4.583627 6.828187 6.012256 7.076459 6.644648 46 H 4.597344 5.589880 4.283433 5.827723 3.960794 47 H 2.675813 8.947568 7.746837 9.088879 8.163830 48 H 2.675812 8.060005 6.517789 8.175851 6.188216 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980128 4.815741 0.000000 39 H 3.152713 4.691595 2.393514 0.000000 40 H 4.970389 6.179273 6.022938 4.948349 0.000000 41 H 4.520327 6.286950 4.733641 2.493933 4.298068 42 H 6.245931 7.042925 4.522031 5.253947 4.318931 43 H 6.830346 5.623614 6.644733 8.319429 9.355973 44 H 7.183453 8.308052 3.708319 4.557402 6.825467 45 H 7.949698 6.655108 7.500155 9.294534 11.201788 46 H 5.631653 5.100277 4.219330 5.944351 9.440619 47 H 9.706796 8.492851 8.836178 10.724664 13.291499 48 H 7.932215 7.349027 6.309662 8.009339 11.864020 41 42 43 44 45 41 H 0.000000 42 H 6.041770 0.000000 43 H 10.463839 7.606725 0.000000 44 H 5.539509 4.166574 9.360721 0.000000 45 H 11.637233 9.364835 2.295261 10.334993 0.000000 46 H 8.426130 7.828031 4.765975 7.323292 4.294927 47 H 13.175601 11.237248 4.714648 11.497357 2.454826 48 H 10.460082 10.014928 6.315959 8.904712 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9236018420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8814851213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2236 2110. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1514 417. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000569 -0.000003560 -0.000002321 2 9 0.000000382 -0.000002252 -0.000000396 3 9 -0.000000328 0.000002010 0.000000478 4 8 -0.000000195 0.000001665 0.000000667 5 7 0.000000261 -0.000000942 0.000003168 6 7 0.000000119 -0.000000416 -0.000001627 7 7 0.000000036 0.000000509 0.000004135 8 7 0.000000317 -0.000000650 0.000005763 9 7 -0.000000455 0.000001920 -0.000000505 10 6 -0.000000068 0.000000173 0.000000173 11 6 0.000000021 -0.000000405 -0.000001786 12 6 0.000000246 -0.000001280 0.000001527 13 6 -0.000000148 0.000000686 0.000000180 14 6 -0.000000266 0.000001163 -0.000003090 15 6 0.000000127 -0.000001173 -0.000001798 16 6 0.000000037 -0.000000593 -0.000000025 17 6 -0.000000364 0.000002384 0.000000649 18 6 0.000000188 -0.000001557 -0.000001834 19 6 0.000000108 -0.000000140 0.000000094 20 6 -0.000000516 0.000002860 0.000000677 21 6 0.000000411 -0.000001596 0.000004181 22 6 0.000000542 -0.000003190 -0.000002159 23 6 -0.000000291 0.000001601 0.000000325 24 6 0.000000131 -0.000000810 -0.000001552 25 6 -0.000000132 0.000000492 0.000005585 26 6 0.000000219 -0.000001822 -0.000002045 27 6 -0.000000201 0.000000918 -0.000000793 28 6 0.000000146 -0.000001227 -0.000001572 29 6 -0.000000525 0.000001680 -0.000000625 30 6 -0.000000275 0.000000585 -0.000000981 31 6 0.000000174 0.000001464 -0.000000972 32 1 0.000000200 -0.000001385 -0.000002186 33 1 0.000000284 -0.000001476 0.000001624 34 1 0.000000478 -0.000002559 0.000001076 35 1 -0.000000428 0.000002175 -0.000002727 36 1 -0.000000357 0.000001752 -0.000003039 37 1 -0.000000218 0.000000705 -0.000004435 38 1 -0.000000284 0.000001798 0.000001910 39 1 -0.000000607 0.000003349 0.000000783 40 1 0.000000182 -0.000001158 -0.000000194 41 1 -0.000000720 0.000004213 0.000000934 42 1 0.000000583 -0.000002831 0.000003768 43 1 0.000000704 -0.000004370 -0.000002330 44 1 -0.000000145 0.000001609 0.000006575 45 1 0.000000500 -0.000003127 -0.000002670 46 1 -0.000000272 0.000001697 -0.000000425 47 1 0.000000321 -0.000001884 -0.000002178 48 1 -0.000000493 0.000002995 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006575 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000098 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 DE= 7.09D-11 DEPred=-5.93D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00112 0.00324 0.00396 0.00536 0.00632 Eigenvalues --- 0.00835 0.00946 0.01176 0.01449 0.01500 Eigenvalues --- 0.01713 0.01858 0.01945 0.02095 0.02101 Eigenvalues --- 0.02150 0.02158 0.02175 0.02195 0.02202 Eigenvalues --- 0.02214 0.02215 0.02222 0.02238 0.02250 Eigenvalues --- 0.02264 0.02277 0.02288 0.02314 0.02470 Eigenvalues --- 0.02512 0.02687 0.02749 0.03313 0.03909 Eigenvalues --- 0.04935 0.05131 0.05375 0.05580 0.05613 Eigenvalues --- 0.05696 0.06035 0.06474 0.06586 0.06962 Eigenvalues --- 0.07588 0.08357 0.08444 0.09316 0.12420 Eigenvalues --- 0.14682 0.15136 0.15601 0.15938 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16037 0.16074 0.16150 0.16396 0.17138 Eigenvalues --- 0.17488 0.19519 0.20430 0.21962 0.22285 Eigenvalues --- 0.22788 0.23071 0.23365 0.23877 0.23984 Eigenvalues --- 0.24245 0.24754 0.24799 0.24984 0.25094 Eigenvalues --- 0.25419 0.25742 0.25889 0.26486 0.27403 Eigenvalues --- 0.28257 0.29119 0.29545 0.30382 0.31882 Eigenvalues --- 0.32504 0.32815 0.33571 0.34512 0.34525 Eigenvalues --- 0.34549 0.34629 0.34694 0.34881 0.35085 Eigenvalues --- 0.35407 0.35490 0.35526 0.35572 0.35656 Eigenvalues --- 0.35734 0.35762 0.35999 0.36062 0.36216 Eigenvalues --- 0.36376 0.40465 0.41464 0.42059 0.42669 Eigenvalues --- 0.43165 0.43498 0.44440 0.45875 0.46257 Eigenvalues --- 0.46514 0.46843 0.47415 0.47676 0.47828 Eigenvalues --- 0.47932 0.49154 0.49732 0.50154 0.51848 Eigenvalues --- 0.52634 0.53649 0.54928 0.56391 0.61002 Eigenvalues --- 0.64878 0.65792 1.28605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.57731184D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24413 0.75587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84317 -0.00000 -0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75742 0.00000 -0.00000 -0.00001 -0.00001 -0.75744 D7 1.35576 0.00000 -0.00000 -0.00001 -0.00001 1.35575 D8 3.03743 -0.00000 -0.00000 0.00001 0.00001 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00001 0.00002 -1.02794 D11 1.05840 0.00000 0.00000 0.00001 0.00001 1.05842 D12 3.12153 0.00000 0.00000 0.00001 0.00001 3.12154 D13 1.97336 0.00000 0.00000 0.00002 0.00003 1.97339 D14 -2.22347 0.00000 0.00000 0.00002 0.00003 -2.22344 D15 -0.16034 0.00000 0.00000 0.00002 0.00003 -0.16032 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02902 0.00000 -0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 0.00000 -0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99199 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22534 0.00000 0.00000 0.00001 0.00001 1.22535 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89101 0.00000 0.00000 0.00001 0.00001 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 -0.00000 -0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 -0.00000 -0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06358 0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14876 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96994 -0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16520 -0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03103 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00000 0.00001 1.93000 D64 -1.22228 0.00000 0.00000 0.00001 0.00001 -1.22227 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17095 D66 0.95995 0.00000 0.00000 0.00001 0.00001 0.95996 D67 -0.10476 0.00000 0.00000 0.00001 0.00001 -0.10475 D68 3.02616 0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92629 0.00000 0.00002 -0.00000 0.00001 -2.92627 D90 0.21693 0.00000 0.00002 -0.00000 0.00002 0.21695 D91 0.22997 0.00000 0.00002 0.00000 0.00002 0.22999 D92 -2.91000 0.00000 0.00002 0.00000 0.00002 -2.90998 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.750169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701263 2.596198 2 9 0 -3.549680 -0.999945 1.766496 3 9 0 -6.991857 -0.956900 -1.399005 4 8 0 -0.814834 0.236516 -1.265619 5 7 0 -2.119239 2.019138 0.700679 6 7 0 1.555787 -1.052668 0.249854 7 7 0 -1.848972 2.725764 -0.421597 8 7 0 -3.658811 3.572159 0.623474 9 7 0 8.633205 0.990239 -1.670488 10 6 0 -1.514160 -0.222354 -0.134566 11 6 0 -0.878709 -1.580829 0.288846 12 6 0 -1.367232 0.817532 1.004049 13 6 0 -2.998766 -0.433029 -0.467693 14 6 0 -0.818960 -2.561854 -0.886514 15 6 0 0.489514 -1.408363 0.897826 16 6 0 -3.943040 -0.806160 0.487323 17 6 0 -3.470920 -0.247443 -1.767011 18 6 0 2.659045 -0.984249 1.074821 19 6 0 -5.286132 -0.988486 0.208135 20 6 0 -4.810076 -0.419756 -2.100277 21 6 0 -3.203836 2.529774 1.300509 22 6 0 2.417613 -1.300343 2.383224 23 6 0 -5.695392 -0.787374 -1.100668 24 6 0 3.954100 -0.573981 0.498419 25 6 0 -2.799307 3.644588 -0.422002 26 6 0 5.152288 -0.726625 1.207318 27 6 0 3.990542 -0.016979 -0.785797 28 6 0 6.357726 -0.323947 0.655560 29 6 0 5.190581 0.387201 -1.349128 30 6 0 6.379792 0.236087 -0.627255 31 6 0 7.625996 0.652880 -1.204324 32 1 0 -1.530185 -1.997608 1.061716 33 1 0 -0.313088 1.081632 1.107583 34 1 0 -1.735279 0.429394 1.952627 35 1 0 -0.160354 -2.178887 -1.666807 36 1 0 -1.815121 -2.714660 -1.308424 37 1 0 -0.436394 -3.527061 -0.546633 38 1 0 -1.012762 1.183312 -1.366089 39 1 0 -2.758127 0.033426 -2.532437 40 1 0 -5.983028 -1.274999 0.985260 41 1 0 -5.163979 -0.273255 -3.113405 42 1 0 -3.613187 2.120671 2.212741 43 1 0 3.102530 -1.307163 3.218085 44 1 0 -2.866928 4.390546 -1.200629 45 1 0 5.152795 -1.174277 2.194853 46 1 0 3.064260 0.097213 -1.336114 47 1 0 7.280729 -0.446926 1.210462 48 1 0 5.210241 0.820127 -2.342802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755388 4.676627 0.000000 4 O 4.599875 4.266373 6.292666 0.000000 5 N 5.073746 3.506706 6.083410 2.957286 0.000000 6 N 2.560113 5.326234 8.705752 3.094915 4.810930 7 N 5.960634 4.643389 6.400516 2.824565 1.353465 8 N 7.159254 4.714080 5.975951 4.773196 2.188177 9 N 9.348026 12.813912 15.748257 9.486698 11.058757 10 C 3.851060 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107243 6.372496 2.392318 3.829919 12 C 3.663067 2.940684 6.368648 2.407097 1.449622 13 C 5.014810 2.369916 4.133590 2.419615 2.855132 14 C 3.920863 4.115198 6.398687 2.823936 5.019502 15 C 1.745041 4.151684 7.839016 3.014539 4.311870 16 C 5.234250 1.352246 3.588348 3.734388 3.369581 17 C 6.251325 3.613604 3.610506 2.745980 3.613022 18 C 2.534341 6.247153 9.962955 4.362999 5.656175 19 C 6.542588 2.333214 2.343799 4.864678 4.395180 20 C 7.400046 4.108181 2.353821 4.133922 4.586301 21 C 5.942891 3.577103 5.813207 4.189436 1.340483 22 C 1.715558 6.006594 10.146986 5.111233 5.867958 23 C 7.497705 3.587464 1.341106 4.989530 4.889809 24 C 3.981609 7.622084 11.115791 5.148928 6.606861 25 C 7.097830 5.188860 6.301246 4.032961 2.089256 26 C 4.705624 8.724198 12.422810 6.530666 7.789159 27 C 4.968940 8.020932 11.039590 4.835920 6.609448 28 C 6.079611 9.992389 13.521584 7.446520 8.794943 29 C 6.287200 9.382081 12.256463 6.007885 7.765204 30 C 6.759434 10.288451 13.446925 7.222890 8.784999 31 C 8.190469 11.681324 14.707513 8.451315 10.023238 32 H 2.775271 2.360170 6.080138 3.304471 4.075731 33 H 3.334503 3.904184 7.419201 2.568668 2.075251 34 H 3.346093 2.317263 6.386460 3.352839 2.059632 35 H 4.387974 4.966388 6.945100 2.534457 5.202465 36 H 4.787572 3.924802 5.467772 3.116384 5.151488 37 H 3.827530 4.629193 7.092698 3.850282 5.928581 38 H 5.212924 4.584282 6.350682 0.972467 2.488860 39 H 6.458473 4.491685 4.493316 2.328618 3.847631 40 H 6.948998 2.570441 2.608379 5.836212 5.085389 41 H 8.352866 5.191096 2.597629 4.752814 5.391914 42 H 5.822979 3.153000 5.825080 4.845597 2.128032 43 H 2.452442 6.815672 11.105713 6.150796 6.683449 44 H 8.043877 6.190911 6.756447 4.633711 3.130110 45 H 4.439283 8.714754 12.667109 7.041150 8.081642 46 H 4.898206 7.387431 10.111409 3.882234 5.891603 47 H 6.780241 10.858764 14.518131 8.493304 9.731432 48 H 7.108249 9.845568 12.366883 6.148370 8.026312 6 7 8 9 10 6 N 0.000000 7 N 5.130280 0.000000 8 N 6.980018 2.254789 0.000000 9 N 7.612557 10.698028 12.768016 0.000000 10 C 3.203400 2.980920 4.424080 10.334334 0.000000 11 C 2.491434 4.471340 5.864659 10.046187 1.558374 12 C 3.551126 2.430203 3.603352 10.353343 1.548998 13 C 4.652180 3.361863 4.203313 11.780286 1.536037 14 C 3.034534 5.407031 6.926106 10.127951 2.553819 15 C 1.297429 4.929543 6.487640 8.869567 2.546990 16 C 5.509470 4.205442 4.389647 12.885850 2.574302 17 C 5.475757 3.644285 4.509888 12.167621 2.548415 18 C 1.379286 6.027079 7.802556 6.864831 4.411206 19 C 6.842347 5.099635 4.860058 14.184234 3.864217 20 C 6.815270 4.634695 4.967858 13.523853 3.842662 21 C 6.049113 2.199935 1.323611 12.300915 3.533929 22 C 2.314163 6.502330 7.985044 7.766140 4.791676 23 C 7.380643 5.253401 5.111346 14.449681 4.328429 24 C 2.458217 6.738723 8.669632 5.389338 5.515993 25 C 6.440687 1.321883 1.355364 11.802822 4.085029 26 C 3.736022 7.974333 9.821196 4.831787 6.818832 27 C 2.841347 6.461826 8.566245 4.832338 5.546893 28 C 4.873834 8.821049 10.747637 3.509328 7.912093 29 C 4.223943 7.475593 9.609727 3.509784 6.841072 30 C 5.069638 8.599613 10.652101 2.595178 7.922587 31 C 6.470778 9.730598 11.798725 1.159995 9.244073 32 H 3.327951 4.961057 5.978747 10.940140 2.140764 33 H 2.963719 2.720385 4.198922 9.368147 2.164691 34 H 3.990871 3.305023 3.917091 10.997589 2.197736 35 H 2.808398 5.334565 7.110494 9.347194 2.829943 36 H 4.068595 5.512334 6.830485 11.091658 2.771301 37 H 3.275027 6.411617 7.883657 10.194443 3.500352 38 H 3.769393 1.992604 4.082466 9.652700 1.934928 39 H 5.246960 3.539900 4.826348 11.463895 2.713423 40 H 7.577861 5.922480 5.387747 15.027260 4.725764 41 H 7.554750 5.218162 5.569291 13.929849 4.711396 42 H 6.375052 3.227743 2.152829 12.896955 3.924988 43 H 3.356721 7.350453 8.732442 7.730754 5.807832 44 H 7.161905 2.101101 2.150392 12.001496 4.923954 45 H 4.091000 8.430947 10.131253 5.633759 7.126053 46 H 2.472450 5.646722 7.817603 5.649995 4.744236 47 H 5.836494 9.802093 11.669240 3.492063 8.899978 48 H 4.856363 7.560091 9.748465 3.492509 7.154065 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166959 3.088392 1.393893 3.837939 4.492071 17 C 3.567075 3.638468 1.394848 3.628315 4.912650 18 C 3.672787 4.411613 5.890163 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.861005 5.831814 20 C 4.744644 4.798009 2.438515 4.689437 6.168600 21 C 4.829775 2.528393 3.456413 6.032859 5.414047 22 C 3.915460 4.551107 6.181999 4.770534 2.436316 23 C 5.075505 5.073315 2.792492 5.193673 6.529370 24 C 4.941022 5.523454 7.021081 5.352735 3.585955 25 C 5.612395 3.475155 4.082748 6.531269 6.171758 26 C 6.160047 6.702976 8.326556 6.588475 4.722500 27 C 5.225905 5.710140 7.008902 5.442227 4.126466 28 C 7.353926 7.816611 9.424306 7.674050 5.972484 29 C 6.587289 6.980511 8.277385 6.710105 5.511159 30 C 7.538319 7.938237 9.403750 7.727723 6.302813 31 C 8.919026 9.261867 10.705484 9.041726 7.719918 32 H 1.093368 2.820442 2.635095 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624547 34 H 2.746429 1.088995 2.863236 4.224682 3.072403 35 H 2.167554 4.191486 3.541536 1.090542 2.755609 36 H 2.171109 4.245529 2.704383 1.092563 3.447505 37 H 2.163675 4.706014 4.018086 1.092474 2.726289 38 H 3.224477 2.424252 2.713647 3.780717 3.754853 39 H 3.754686 3.880224 2.130412 3.633856 4.938890 40 H 5.160678 5.067998 3.424297 5.641555 6.474507 41 H 5.625709 5.706008 3.422495 5.392210 7.024274 42 H 4.987969 2.864161 3.752815 6.272091 5.569132 43 H 4.950313 5.421722 7.181566 5.813783 3.495954 44 H 6.467524 4.458264 4.880723 7.254565 7.021151 45 H 6.338548 6.920699 8.607354 6.861636 4.845953 46 H 4.582938 5.062938 6.147812 4.727808 3.726467 47 H 8.289243 8.742351 10.415585 8.629901 6.866054 48 H 7.054465 7.380012 8.513180 7.064689 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796717 0.000000 19 C 1.383865 2.783045 7.992309 0.000000 20 C 2.756218 1.390718 8.135581 2.424634 0.000000 21 C 3.512285 4.146559 6.839054 4.231713 4.779653 22 C 6.655566 7.280650 1.367525 8.010989 8.550830 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769795 1.475712 9.254078 9.142635 25 C 4.684458 4.172292 7.311649 5.295918 4.835152 26 C 9.124128 9.134329 2.510017 10.489402 10.501574 27 C 8.073745 7.529230 2.484027 9.380213 8.907354 28 C 10.313420 10.123092 3.780479 11.671385 11.503201 29 C 9.392534 8.694768 3.763652 10.680781 10.061240 30 C 10.435010 9.928211 4.269688 11.759729 11.305444 31 C 11.782745 11.147590 5.704849 13.092447 12.514359 32 H 2.751608 3.851133 4.310072 3.981716 4.821359 33 H 4.138240 4.472319 3.619740 5.461278 5.724284 34 H 2.923683 4.160081 4.698831 4.202641 5.157661 35 H 4.564360 3.834106 4.110072 5.586239 4.990226 36 H 3.375666 3.006515 5.356523 4.162637 3.855305 37 H 4.557295 4.631799 4.321661 5.525757 5.585539 38 H 3.997457 2.872340 4.913098 5.045451 4.186699 39 H 3.350802 1.082976 6.587391 3.865986 2.145374 40 H 2.151581 3.865431 8.647427 1.082440 3.409955 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413532 4.633210 7.090577 4.060055 5.146692 43 H 7.572855 8.317719 2.212360 8.918016 9.575062 44 H 5.568928 4.711321 8.037566 6.063922 5.265377 45 H 9.262040 9.535400 2.740323 10.627923 10.875488 46 H 7.296798 6.558433 2.673268 8.561103 7.928201 47 H 11.252777 11.158096 4.654791 12.618397 12.535921 48 H 9.717869 8.765490 4.630822 10.952270 10.099648 21 22 23 24 25 21 C 0.000000 22 C 6.887870 0.000000 23 C 4.793430 8.844291 0.000000 24 C 7.843002 2.537890 9.783420 0.000000 25 C 2.091290 7.716080 5.337619 8.015734 0.000000 26 C 8.968702 3.031560 11.090656 1.400533 9.219005 27 C 7.911870 3.763485 9.721623 1.400282 7.722789 28 C 9.999157 4.411651 12.189207 2.421700 10.038011 29 C 9.059659 4.946474 10.951975 2.422021 8.678044 30 C 10.041075 5.207923 12.127722 2.794161 9.793665 31 C 11.273073 6.619127 13.399420 4.229344 10.874249 32 H 4.832734 4.221099 4.846598 5.693979 5.970466 33 H 3.238943 3.841588 6.110544 4.617470 3.884540 34 H 2.644525 4.519282 5.146419 5.957391 4.136241 35 H 6.343441 4.880625 5.735283 4.918603 6.513561 36 H 6.019896 5.791769 4.337522 6.413353 6.495722 37 H 6.910566 4.657005 5.955661 5.393446 7.551916 38 H 3.704660 5.656267 5.087344 5.588755 3.184482 39 H 4.595855 7.261607 3.369154 7.389791 4.182837 40 H 4.722244 8.516203 2.161390 9.973713 6.026508 41 H 5.584064 9.420635 2.144255 9.811986 5.308937 42 H 1.080325 6.935629 4.875549 8.213639 3.150649 43 H 7.626889 1.079885 9.814542 2.942671 8.520667 44 H 3.135550 8.553163 5.900937 8.605795 1.080411 45 H 9.184395 2.744558 11.344307 2.162202 9.659468 46 H 7.222060 4.025517 8.807351 2.146585 6.913819 47 H 10.899310 5.074800 13.184724 3.404352 11.000571 48 H 9.327020 5.884767 11.093232 3.404991 8.707464 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803826 6.149359 8.073739 7.527827 8.391052 33 H 5.757611 4.828360 6.832258 6.066963 6.965576 34 H 7.023563 6.362644 8.230835 7.672737 8.517484 35 H 6.212393 4.762348 7.163767 5.942914 7.048849 36 H 7.669813 6.423110 8.738889 7.661792 8.736560 37 H 6.492469 5.654700 7.606924 6.901325 7.786409 38 H 6.948247 5.177885 7.789929 6.254242 7.489524 39 H 8.782830 6.971213 9.663841 8.044087 9.336613 40 H 11.151022 10.207416 12.381737 11.535242 12.558778 41 H 11.193729 9.449269 12.122597 10.524533 11.819434 42 H 9.271004 8.448518 10.383645 9.653919 10.558260 43 H 2.929457 4.299327 4.257881 5.300025 5.282869 44 H 9.812822 8.162307 10.524549 8.998459 10.153330 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279964 3.311367 0.000000 34 H 9.881789 2.593478 1.778241 0.000000 35 H 8.298195 3.058453 4.283872 4.731155 0.000000 36 H 10.024264 2.492571 4.743946 4.530553 1.775879 37 H 9.105307 2.474347 4.898131 4.856639 1.774418 38 H 8.656540 4.034875 2.572729 3.479123 3.481582 39 H 10.487021 4.307072 4.508513 4.617229 3.520237 40 H 13.918209 4.511742 6.141408 4.678048 6.461734 41 H 12.964790 5.797369 6.571423 6.157466 5.546201 42 H 11.838496 4.756467 3.632028 2.540593 6.742340 43 H 6.622781 5.156423 4.671939 5.293525 5.938728 44 H 11.138744 6.907503 4.774814 5.187907 7.120416 45 H 4.583627 6.828184 6.012251 7.076439 6.644638 46 H 4.597344 5.589883 4.283365 5.827670 3.960823 47 H 2.675813 8.947567 7.746815 9.088848 8.163828 48 H 2.675813 8.060008 6.517723 8.175795 6.188243 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980112 4.815737 0.000000 39 H 3.152689 4.691580 2.393512 0.000000 40 H 4.970418 6.179290 6.022929 4.948348 0.000000 41 H 4.520318 6.286941 4.733635 2.493933 4.298068 42 H 6.245964 7.042942 4.522043 5.253992 4.318961 43 H 6.830346 5.623614 6.644754 8.319434 9.355956 44 H 7.183445 8.308051 3.708323 4.557417 6.825437 45 H 7.949691 6.655102 7.500176 9.294541 11.201777 46 H 5.631674 5.100316 4.219315 5.944362 9.440612 47 H 9.706796 8.492857 8.836192 10.724675 13.291489 48 H 7.932236 7.349065 6.309647 8.009354 11.864014 41 42 43 44 45 41 H 0.000000 42 H 6.041826 0.000000 43 H 10.463838 7.606683 0.000000 44 H 5.539512 4.166573 9.360735 0.000000 45 H 11.637236 9.364798 2.295266 10.335014 0.000000 46 H 8.426145 7.827966 4.765970 7.323254 4.294927 47 H 13.175612 11.237194 4.714649 11.497367 2.454826 48 H 10.460103 10.014852 6.315954 8.904668 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240263882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819096885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2680. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2215 2150. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000531 -0.000003431 -0.000002308 2 9 0.000000386 -0.000002273 -0.000000376 3 9 -0.000000450 0.000002009 0.000000424 4 8 -0.000000324 0.000001676 0.000000506 5 7 0.000000166 -0.000000901 0.000003519 6 7 -0.000000098 -0.000000412 -0.000001562 7 7 -0.000000067 0.000000667 0.000004176 8 7 0.000000278 -0.000000823 0.000005561 9 7 -0.000000436 0.000001893 -0.000000539 10 6 -0.000000050 0.000000201 0.000000291 11 6 0.000000060 -0.000000394 -0.000001717 12 6 0.000000281 -0.000001381 0.000001434 13 6 -0.000000131 0.000000612 0.000000296 14 6 -0.000000285 0.000001174 -0.000003051 15 6 0.000000253 -0.000001227 -0.000001960 16 6 0.000000256 -0.000000504 -0.000000118 17 6 -0.000000452 0.000002402 0.000000524 18 6 0.000000279 -0.000001458 -0.000001752 19 6 -0.000000170 -0.000000167 -0.000000129 20 6 -0.000000442 0.000002874 0.000000653 21 6 0.000000423 -0.000001783 0.000004173 22 6 0.000000534 -0.000003313 -0.000002147 23 6 -0.000000110 0.000001541 0.000000613 24 6 0.000000094 -0.000000816 -0.000001579 25 6 0.000000050 0.000000715 0.000005483 26 6 0.000000275 -0.000001729 -0.000002051 27 6 -0.000000189 0.000000861 -0.000000789 28 6 0.000000116 -0.000001057 -0.000001820 29 6 -0.000000248 0.000001584 -0.000000542 30 6 -0.000000174 0.000000584 -0.000001001 31 6 -0.000000095 0.000001412 -0.000000827 32 1 0.000000211 -0.000001416 -0.000002142 33 1 0.000000310 -0.000001486 0.000001614 34 1 0.000000459 -0.000002540 0.000001050 35 1 -0.000000451 0.000002161 -0.000002710 36 1 -0.000000386 0.000001740 -0.000003065 37 1 -0.000000215 0.000000682 -0.000004448 38 1 -0.000000232 0.000001814 0.000001907 39 1 -0.000000536 0.000003416 0.000000834 40 1 0.000000237 -0.000001171 -0.000000169 41 1 -0.000000725 0.000004229 0.000000943 42 1 0.000000554 -0.000002863 0.000003757 43 1 0.000000726 -0.000004388 -0.000002328 44 1 -0.000000156 0.000001653 0.000006583 45 1 0.000000479 -0.000003078 -0.000002587 46 1 -0.000000304 0.000001636 -0.000000474 47 1 0.000000271 -0.000001825 -0.000002140 48 1 -0.000000505 0.000002898 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006583 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000040 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 43 DE= -1.50D-11 DEPred=-4.75D-11 R= 3.16D-01 Trust test= 3.16D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00164 0.00310 0.00346 0.00522 0.00591 Eigenvalues --- 0.00843 0.00921 0.01204 0.01417 0.01481 Eigenvalues --- 0.01712 0.01851 0.01938 0.02074 0.02102 Eigenvalues --- 0.02151 0.02158 0.02165 0.02194 0.02203 Eigenvalues --- 0.02213 0.02216 0.02223 0.02229 0.02251 Eigenvalues --- 0.02263 0.02277 0.02288 0.02314 0.02472 Eigenvalues --- 0.02511 0.02647 0.02717 0.03208 0.03907 Eigenvalues --- 0.04937 0.05169 0.05335 0.05573 0.05611 Eigenvalues --- 0.05689 0.05974 0.06460 0.06552 0.07045 Eigenvalues --- 0.07598 0.08236 0.08481 0.09317 0.12446 Eigenvalues --- 0.14576 0.15209 0.15615 0.15943 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16010 Eigenvalues --- 0.16031 0.16068 0.16159 0.16364 0.17131 Eigenvalues --- 0.17403 0.19435 0.20212 0.21963 0.22203 Eigenvalues --- 0.22778 0.22876 0.23314 0.23891 0.24036 Eigenvalues --- 0.24180 0.24734 0.24807 0.24971 0.25102 Eigenvalues --- 0.25395 0.25729 0.25828 0.26533 0.27191 Eigenvalues --- 0.28302 0.28972 0.29539 0.30482 0.31811 Eigenvalues --- 0.32465 0.32858 0.33230 0.34510 0.34527 Eigenvalues --- 0.34571 0.34652 0.34778 0.34887 0.35049 Eigenvalues --- 0.35437 0.35488 0.35534 0.35565 0.35647 Eigenvalues --- 0.35725 0.35758 0.36009 0.36065 0.36206 Eigenvalues --- 0.36411 0.40281 0.41419 0.42034 0.42675 Eigenvalues --- 0.43085 0.43522 0.44192 0.45666 0.46229 Eigenvalues --- 0.46535 0.46848 0.47498 0.47694 0.47800 Eigenvalues --- 0.47965 0.48964 0.49684 0.50056 0.52002 Eigenvalues --- 0.52625 0.53623 0.54871 0.56414 0.61146 Eigenvalues --- 0.64947 0.65486 1.28777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.25657744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78004 0.21996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 0.00000 -0.00000 0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00000 0.00000 0.00001 -2.84318 D6 -0.75744 0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35575 0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00001 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00001 -0.00001 -1.02795 D11 1.05842 -0.00000 -0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00001 -0.00001 3.12153 D13 1.97339 -0.00000 -0.00001 -0.00001 -0.00002 1.97337 D14 -2.22344 -0.00000 -0.00001 -0.00001 -0.00002 -2.22346 D15 -0.16032 -0.00000 -0.00001 -0.00001 -0.00002 -0.16034 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00001 -3.02902 D19 0.11910 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00000 1.25050 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00001 -2.99199 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00001 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00001 1.22535 D36 1.17485 -0.00000 -0.00000 -0.00000 -0.00001 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00001 -2.93665 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 -0.00000 -0.00000 -0.00000 -0.96994 D53 2.16521 0.00000 -0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 0.00000 0.00000 1.93000 D64 -1.22227 -0.00000 -0.00000 0.00000 -0.00000 -1.22227 D65 -2.17095 -0.00000 -0.00000 0.00000 -0.00000 -2.17095 D66 0.95996 -0.00000 -0.00000 0.00000 -0.00000 0.95996 D67 -0.10475 -0.00000 -0.00000 0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92627 -0.00000 -0.00000 0.00000 0.00000 -2.92627 D90 0.21695 -0.00000 -0.00000 0.00000 0.00000 0.21695 D91 0.22999 -0.00000 -0.00000 0.00000 0.00000 0.22999 D92 -2.90998 -0.00000 -0.00000 0.00000 -0.00000 -2.90998 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.119471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701255 2.596204 2 9 0 -3.549683 -0.999956 1.766493 3 9 0 -6.991852 -0.956905 -1.399017 4 8 0 -0.814832 0.236523 -1.265610 5 7 0 -2.119246 2.019140 0.700685 6 7 0 1.555788 -1.052663 0.249858 7 7 0 -1.848966 2.725773 -0.421583 8 7 0 -3.658829 3.572150 0.623460 9 7 0 8.633207 0.990224 -1.670502 10 6 0 -1.514161 -0.222350 -0.134559 11 6 0 -0.878708 -1.580824 0.288854 12 6 0 -1.367239 0.817535 1.004057 13 6 0 -2.998764 -0.433027 -0.467691 14 6 0 -0.818959 -2.561850 -0.886506 15 6 0 0.489516 -1.408356 0.897831 16 6 0 -3.943041 -0.806166 0.487320 17 6 0 -3.470916 -0.247436 -1.767010 18 6 0 2.659048 -0.984245 1.074823 19 6 0 -5.286131 -0.988495 0.208127 20 6 0 -4.810070 -0.419751 -2.100280 21 6 0 -3.203857 2.529765 1.300498 22 6 0 2.417617 -1.300339 2.383226 23 6 0 -5.695388 -0.787377 -1.100675 24 6 0 3.954102 -0.573980 0.498418 25 6 0 -2.799308 3.644590 -0.422000 26 6 0 5.152292 -0.726628 1.207314 27 6 0 3.990543 -0.016979 -0.785798 28 6 0 6.357730 -0.323953 0.655553 29 6 0 5.190582 0.387197 -1.349133 30 6 0 6.379794 0.236079 -0.627263 31 6 0 7.625998 0.652869 -1.204335 32 1 0 -1.530183 -1.997603 1.061724 33 1 0 -0.313096 1.081637 1.107597 34 1 0 -1.735290 0.429396 1.952633 35 1 0 -0.160355 -2.178883 -1.666801 36 1 0 -1.815121 -2.714659 -1.308413 37 1 0 -0.436391 -3.527056 -0.546625 38 1 0 -1.012756 1.183320 -1.366076 39 1 0 -2.758121 0.033440 -2.532432 40 1 0 -5.983028 -1.275013 0.985249 41 1 0 -5.163971 -0.273245 -3.113408 42 1 0 -3.613221 2.120654 2.212722 43 1 0 3.102536 -1.307160 3.218086 44 1 0 -2.866921 4.390552 -1.200625 45 1 0 5.152800 -1.174279 2.194850 46 1 0 3.064260 0.097215 -1.336113 47 1 0 7.280734 -0.446935 1.210452 48 1 0 5.210241 0.820123 -2.342806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599872 4.266373 6.292666 0.000000 5 N 5.073748 3.506713 6.083410 2.957285 0.000000 6 N 2.560113 5.326236 8.705751 3.094912 4.810935 7 N 5.960630 4.643401 6.400528 2.824567 1.353465 8 N 7.159260 4.714084 5.975934 4.773187 2.188177 9 N 9.348026 12.813920 15.748253 9.486697 11.058772 10 C 3.851060 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107239 6.372497 2.392318 3.829919 12 C 3.663069 2.940687 6.368647 2.407098 1.449622 13 C 5.014813 2.369915 4.133590 2.419614 2.855133 14 C 3.920863 4.115188 6.398682 2.823939 5.019501 15 C 1.745042 4.151686 7.839017 3.014536 4.311872 16 C 5.234255 1.352246 3.588348 3.734388 3.369585 17 C 6.251328 3.613604 3.610506 2.745979 3.613018 18 C 2.534341 6.247159 9.962956 4.362996 5.656182 19 C 6.542594 2.333214 2.343799 4.864677 4.395184 20 C 7.400050 4.108181 2.353821 4.133921 4.586298 21 C 5.942899 3.577104 5.813188 4.189429 1.340483 22 C 1.715558 6.006601 10.146991 5.111230 5.867965 23 C 7.497710 3.587463 1.341106 4.989529 4.889809 24 C 3.981609 7.622090 11.115791 5.148926 6.606871 25 C 7.097830 5.188870 6.301249 4.032958 2.089257 26 C 4.705625 8.724205 12.422810 6.530664 7.789171 27 C 4.968940 8.020937 11.039587 4.835918 6.609458 28 C 6.079612 9.992397 13.521584 7.446519 8.794956 29 C 6.287200 9.382086 12.256459 6.007884 7.765216 30 C 6.759434 10.288458 13.446923 7.222889 8.785012 31 C 8.190469 11.681332 14.707509 8.451314 10.023252 32 H 2.775271 2.360165 6.080142 3.304472 4.075730 33 H 3.334500 3.904186 7.419201 2.568670 2.075251 34 H 3.346100 2.317265 6.386457 3.352840 2.059632 35 H 4.387974 4.966378 6.945090 2.534458 5.202464 36 H 4.787571 3.924788 5.467765 3.116390 5.151487 37 H 3.827529 4.629184 7.092695 3.850283 5.928581 38 H 5.212918 4.584286 6.350688 0.972467 2.488859 39 H 6.458474 4.491685 4.493316 2.328616 3.847624 40 H 6.949005 2.570441 2.608380 5.836211 5.085394 41 H 8.352869 5.191095 2.597629 4.752814 5.391909 42 H 5.822993 3.152993 5.825047 4.845588 2.128032 43 H 2.452442 6.815682 11.105719 6.150793 6.683457 44 H 8.043874 6.190923 6.756457 4.633708 3.130111 45 H 4.439283 8.714763 12.667111 7.041148 8.081653 46 H 4.898205 7.387435 10.111405 3.882232 5.891611 47 H 6.780241 10.858773 14.518130 8.493302 9.731445 48 H 7.108249 9.845572 12.366877 6.148369 8.026323 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.980022 2.254789 0.000000 9 N 7.612557 10.698031 12.768036 0.000000 10 C 3.203401 2.980924 4.424074 10.334337 0.000000 11 C 2.491434 4.471342 5.864654 10.046187 1.558374 12 C 3.551133 2.430202 3.603351 10.353357 1.548998 13 C 4.652179 3.361872 4.203301 11.780286 1.536037 14 C 3.034533 5.407035 6.926097 10.127947 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546990 16 C 5.509470 4.205454 4.389642 12.885853 2.574302 17 C 5.475755 3.644292 4.509867 12.167617 2.548415 18 C 1.379286 6.027077 7.802566 6.864831 4.411208 19 C 6.842347 5.099649 4.860051 14.184235 3.864217 20 C 6.815268 4.634704 4.967835 13.523847 3.842662 21 C 6.049120 2.199935 1.323611 12.300939 3.533922 22 C 2.314163 6.502328 7.985056 7.766140 4.791678 23 C 7.380641 5.253413 5.111330 14.449678 4.328429 24 C 2.458217 6.738722 8.669646 5.389338 5.515995 25 C 6.440686 1.321883 1.355364 11.802830 4.085028 26 C 3.736022 7.974333 9.821213 4.831787 6.818835 27 C 2.841347 6.461827 8.566256 4.832338 5.546895 28 C 4.873834 8.821050 10.747656 3.509328 7.912096 29 C 4.223943 7.475595 9.609741 3.509784 6.841075 30 C 5.069638 8.599615 10.652119 2.595178 7.922590 31 C 6.470778 9.730601 11.798745 1.159995 9.244076 32 H 3.327951 4.961059 5.978743 10.940140 2.140765 33 H 2.963727 2.720381 4.198925 9.368165 2.164691 34 H 3.990881 3.305023 3.917092 10.997607 2.197736 35 H 2.808398 5.334568 7.110484 9.347191 2.829942 36 H 4.068595 5.512342 6.830473 11.091655 2.771302 37 H 3.275024 6.411620 7.883650 10.194435 3.500352 38 H 3.769387 1.992605 4.082459 9.652697 1.934929 39 H 5.246958 3.539901 4.826323 11.463887 2.713423 40 H 7.577862 5.922494 5.387744 15.027263 4.725764 41 H 7.554748 5.218169 5.569264 13.929840 4.711396 42 H 6.375063 3.227743 2.152829 12.896987 3.924978 43 H 3.356721 7.350450 8.732457 7.730756 5.807833 44 H 7.161902 2.101102 2.150392 12.001498 4.923954 45 H 4.091000 8.430946 10.131272 5.633760 7.126056 46 H 2.472450 5.646722 7.817610 5.649995 4.744237 47 H 5.836493 9.802094 11.669261 3.492063 8.899981 48 H 4.856363 7.560093 9.748477 3.492509 7.154068 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075523 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166957 3.088393 1.393893 3.837931 4.492072 17 C 3.567078 3.638466 1.394848 3.628316 4.912651 18 C 3.672788 4.411622 5.890164 4.293272 2.217671 19 C 4.447780 4.387819 2.448943 4.860997 5.831816 20 C 4.744646 4.798007 2.438514 4.689436 6.168601 21 C 4.829770 2.528393 3.456399 6.032849 5.414051 22 C 3.915460 4.551113 6.182002 4.770533 2.436317 23 C 5.075506 5.073314 2.792492 5.193668 6.529371 24 C 4.941022 5.523465 7.021082 5.352733 3.585954 25 C 5.612394 3.475155 4.082749 6.531267 6.171757 26 C 6.160047 6.702987 8.326558 6.588472 4.722500 27 C 5.225905 5.710151 7.008901 5.442225 4.126466 28 C 7.353926 7.816623 9.424307 7.674047 5.972484 29 C 6.587289 6.980524 8.277385 6.710103 5.511159 30 C 7.538319 7.938250 9.403750 7.727720 6.302813 31 C 8.919026 9.261881 10.705485 9.041722 7.719918 32 H 1.093368 2.820440 2.635098 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624548 34 H 2.746430 1.088995 2.863235 4.224681 3.072410 35 H 2.167554 4.191488 3.541531 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447505 37 H 2.163675 4.706014 4.018084 1.092474 2.726288 38 H 3.224477 2.424250 2.713651 3.780720 3.754848 39 H 3.754690 3.880221 2.130412 3.633862 4.938890 40 H 5.160676 5.068000 3.424297 5.641545 6.474508 41 H 5.625712 5.706005 3.422494 5.392211 7.024275 42 H 4.987962 2.864162 3.752794 6.272078 5.569138 43 H 4.950313 5.421729 7.181569 5.813781 3.495954 44 H 6.467524 4.458264 4.880727 7.254565 7.021149 45 H 6.338547 6.920710 8.607356 6.861633 4.845953 46 H 4.582939 5.062948 6.147811 4.727807 3.726467 47 H 8.289242 8.742364 10.415587 8.629897 6.866054 48 H 7.054465 7.380024 8.513179 7.064687 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796717 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512276 4.146538 6.839068 4.231701 4.779630 22 C 6.655572 7.280651 1.367525 8.010995 8.550832 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900563 7.769793 1.475712 9.254080 9.142633 25 C 4.684465 4.172287 7.311651 5.295925 4.835148 26 C 9.124132 9.134328 2.510017 10.489405 10.501572 27 C 8.073747 7.529226 2.484027 9.380213 8.907349 28 C 10.313424 10.123090 3.780479 11.671388 11.503198 29 C 9.392536 8.694764 3.763652 10.680781 10.061234 30 C 10.435012 9.928207 4.269688 11.759730 11.305439 31 C 11.782748 11.147585 5.704849 13.092449 12.514353 32 H 2.751608 3.851139 4.310072 3.981717 4.821364 33 H 4.138241 4.472318 3.619749 5.461279 5.724283 34 H 2.923682 4.160078 4.698844 4.202641 5.157658 35 H 4.564351 3.834102 4.110072 5.586229 4.990220 36 H 3.375655 3.006519 5.356522 4.162625 3.855305 37 H 4.557289 4.631802 4.321658 5.525751 5.585541 38 H 3.997462 2.872344 4.913091 5.045456 4.186704 39 H 3.350802 1.082976 6.587388 3.865986 2.145375 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413512 4.633181 7.090597 4.060029 5.146659 43 H 7.572862 8.317721 2.212360 8.918023 9.575065 44 H 5.568938 4.711320 8.037564 6.063935 5.265379 45 H 9.262045 9.535399 2.740323 10.627928 10.875488 46 H 7.296798 6.558428 2.673268 8.561102 7.928195 47 H 11.252781 11.158094 4.654791 12.618401 12.535918 48 H 9.717870 8.765484 4.630822 10.952268 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887885 0.000000 23 C 4.793411 8.844295 0.000000 24 C 7.843019 2.537890 9.783419 0.000000 25 C 2.091291 7.716082 5.337622 8.015738 0.000000 26 C 8.968724 3.031561 11.090657 1.400533 9.219010 27 C 7.911885 3.763485 9.721621 1.400282 7.722792 28 C 9.999180 4.411652 12.189206 2.421700 10.038018 29 C 9.059677 4.946474 10.951972 2.422021 8.678048 30 C 10.041097 5.207924 12.127720 2.794161 9.793671 31 C 11.273096 6.619128 13.399417 4.229344 10.874257 32 H 4.832728 4.221098 4.846602 5.693979 5.970466 33 H 3.238948 3.841593 6.110544 4.617483 3.884539 34 H 2.644526 4.519295 5.146417 5.957406 4.136242 35 H 6.343432 4.880625 5.735274 4.918602 6.513558 36 H 6.019883 5.791768 4.337516 6.413351 6.495722 37 H 6.910558 4.657001 5.955658 5.393440 7.551915 38 H 3.704654 5.656261 5.087350 5.588749 3.184478 39 H 4.595832 7.261606 3.369155 7.389787 4.182825 40 H 4.722236 8.516209 2.161390 9.973716 6.026518 41 H 5.584038 9.420637 2.144255 9.811982 5.308930 42 H 1.080325 6.935652 4.875517 8.213663 3.150650 43 H 7.626908 1.079885 9.814548 2.942671 8.520670 44 H 3.135550 8.553161 5.900946 8.605794 1.080411 45 H 9.184417 2.744558 11.344309 2.162202 9.659473 46 H 7.222071 4.025517 8.807347 2.146585 6.913820 47 H 10.899335 5.074801 13.184724 3.404352 11.000579 48 H 9.327036 5.884767 11.093227 3.404991 8.707468 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803826 6.149359 8.073738 7.527827 8.391052 33 H 5.757624 4.828376 6.832273 6.066979 6.965593 34 H 7.023580 6.362658 8.230852 7.672753 8.517501 35 H 6.212391 4.762347 7.163765 5.942912 7.048846 36 H 7.669810 6.423109 8.738886 7.661790 8.736558 37 H 6.492463 5.654695 7.606917 6.901320 7.786403 38 H 6.948241 5.177879 7.789924 6.254238 7.489519 39 H 8.782826 6.971207 9.663836 8.044080 9.336607 40 H 11.151027 10.207417 12.381742 11.535243 12.558780 41 H 11.193725 9.449262 12.122592 10.524524 11.819426 42 H 9.271034 8.448539 10.383677 9.653943 10.558289 43 H 2.929458 4.299327 4.257882 5.300025 5.282870 44 H 9.812822 8.162305 10.524550 8.998459 10.153331 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279982 3.311363 0.000000 34 H 9.881807 2.593475 1.778241 0.000000 35 H 8.298193 3.058453 4.283877 4.731156 0.000000 36 H 10.024261 2.492571 4.743948 4.530549 1.775879 37 H 9.105300 2.474347 4.898133 4.856639 1.774418 38 H 8.656536 4.034875 2.572726 3.479122 3.481584 39 H 10.487014 4.307079 4.508511 4.617226 3.520238 40 H 13.918212 4.511742 6.141409 4.678047 6.461723 41 H 12.964782 5.797375 6.571421 6.157462 5.546197 42 H 11.838527 4.756457 3.632035 2.540595 6.742328 43 H 6.622782 5.156423 4.671944 5.293539 5.938728 44 H 11.138745 6.907505 4.774812 5.187908 7.120414 45 H 4.583628 6.828184 6.012262 7.076455 6.644636 46 H 4.597344 5.589883 4.283380 5.827682 3.960823 47 H 2.675813 8.947567 7.746830 9.088866 8.163825 48 H 2.675813 8.060008 6.517739 8.175810 6.188241 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815738 0.000000 39 H 3.152700 4.691587 2.393514 0.000000 40 H 4.970404 6.179282 6.022934 4.948349 0.000000 41 H 4.520322 6.286945 4.733639 2.493933 4.298068 42 H 6.245943 7.042931 4.522036 5.253964 4.318939 43 H 6.830344 5.623611 6.644747 8.319433 9.355965 44 H 7.183448 8.308051 3.708321 4.557408 6.825452 45 H 7.949688 6.655095 7.500170 9.294538 11.201783 46 H 5.631674 5.100312 4.219310 5.944356 9.440612 47 H 9.706793 8.492849 8.836187 10.724670 13.291494 48 H 7.932235 7.349060 6.309644 8.009346 11.864014 41 42 43 44 45 41 H 0.000000 42 H 6.041791 0.000000 43 H 10.463840 7.606711 0.000000 44 H 5.539511 4.166574 9.360735 0.000000 45 H 11.637235 9.364829 2.295267 10.335014 0.000000 46 H 8.426138 7.827981 4.765970 7.323251 4.294927 47 H 13.175607 11.237229 4.714649 11.497369 2.454826 48 H 10.460094 10.014874 6.315954 8.904667 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9239107788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817940585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3354 2480. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1608 721. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 -0.000003513 -0.000002351 2 9 0.000000383 -0.000002258 -0.000000406 3 9 -0.000000330 0.000002009 0.000000468 4 8 -0.000000236 0.000001660 0.000000609 5 7 0.000000186 -0.000000865 0.000003191 6 7 0.000000127 -0.000000383 -0.000001605 7 7 0.000000023 0.000000554 0.000003864 8 7 0.000000367 -0.000000788 0.000005783 9 7 -0.000000299 0.000001965 -0.000000579 10 6 0.000000016 0.000000145 0.000000153 11 6 0.000000043 -0.000000378 -0.000001770 12 6 0.000000302 -0.000001390 0.000001483 13 6 -0.000000086 0.000000712 0.000000185 14 6 -0.000000262 0.000001119 -0.000003099 15 6 0.000000133 -0.000001273 -0.000001774 16 6 0.000000083 -0.000000607 0.000000153 17 6 -0.000000492 0.000002411 0.000000485 18 6 0.000000256 -0.000001531 -0.000001803 19 6 -0.000000009 -0.000000148 0.000000024 20 6 -0.000000478 0.000002863 0.000000697 21 6 0.000000224 -0.000001461 0.000004247 22 6 0.000000529 -0.000003219 -0.000002189 23 6 -0.000000244 0.000001617 0.000000308 24 6 0.000000094 -0.000000818 -0.000001532 25 6 0.000000002 0.000000464 0.000005735 26 6 0.000000259 -0.000001756 -0.000002041 27 6 -0.000000152 0.000000899 -0.000000855 28 6 0.000000122 -0.000001055 -0.000001778 29 6 -0.000000244 0.000001573 -0.000000523 30 6 -0.000000075 0.000000664 -0.000001122 31 6 -0.000000421 0.000001269 -0.000000692 32 1 0.000000186 -0.000001374 -0.000002155 33 1 0.000000305 -0.000001473 0.000001620 34 1 0.000000437 -0.000002589 0.000001128 35 1 -0.000000433 0.000002179 -0.000002718 36 1 -0.000000375 0.000001748 -0.000003046 37 1 -0.000000222 0.000000710 -0.000004437 38 1 -0.000000298 0.000001838 0.000001935 39 1 -0.000000565 0.000003358 0.000000802 40 1 0.000000202 -0.000001158 -0.000000173 41 1 -0.000000709 0.000004209 0.000000968 42 1 0.000000599 -0.000002821 0.000003770 43 1 0.000000720 -0.000004358 -0.000002320 44 1 -0.000000145 0.000001605 0.000006573 45 1 0.000000482 -0.000003070 -0.000002612 46 1 -0.000000285 0.000001631 -0.000000466 47 1 0.000000275 -0.000001825 -0.000002135 48 1 -0.000000515 0.000002905 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000060 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 44 DE= -4.09D-12 DEPred=-7.12D-12 R= 5.75D-01 Trust test= 5.75D-01 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00172 0.00313 0.00381 0.00504 0.00614 Eigenvalues --- 0.00842 0.00930 0.01182 0.01410 0.01497 Eigenvalues --- 0.01706 0.01860 0.01937 0.02090 0.02101 Eigenvalues --- 0.02149 0.02157 0.02168 0.02194 0.02202 Eigenvalues --- 0.02213 0.02216 0.02227 0.02227 0.02251 Eigenvalues --- 0.02264 0.02277 0.02288 0.02315 0.02468 Eigenvalues --- 0.02511 0.02665 0.02719 0.03210 0.03920 Eigenvalues --- 0.04945 0.05134 0.05320 0.05569 0.05612 Eigenvalues --- 0.05686 0.05999 0.06438 0.06547 0.06947 Eigenvalues --- 0.07638 0.08343 0.08469 0.09310 0.12394 Eigenvalues --- 0.14715 0.15271 0.15655 0.15941 0.15974 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16008 Eigenvalues --- 0.16028 0.16062 0.16146 0.16388 0.17105 Eigenvalues --- 0.17524 0.19432 0.19898 0.21967 0.22252 Eigenvalues --- 0.22787 0.23021 0.23375 0.23907 0.24030 Eigenvalues --- 0.24238 0.24746 0.24815 0.24929 0.25064 Eigenvalues --- 0.25386 0.25743 0.25870 0.26570 0.27209 Eigenvalues --- 0.28302 0.28967 0.29543 0.30403 0.31885 Eigenvalues --- 0.32392 0.32603 0.33226 0.34514 0.34532 Eigenvalues --- 0.34564 0.34591 0.34684 0.34888 0.35065 Eigenvalues --- 0.35439 0.35489 0.35531 0.35572 0.35657 Eigenvalues --- 0.35739 0.35763 0.36009 0.36065 0.36228 Eigenvalues --- 0.36257 0.40262 0.41381 0.42037 0.42671 Eigenvalues --- 0.43100 0.43535 0.44373 0.45812 0.46280 Eigenvalues --- 0.46513 0.46831 0.47456 0.47704 0.47824 Eigenvalues --- 0.47974 0.49026 0.49765 0.50148 0.51952 Eigenvalues --- 0.52614 0.53663 0.54857 0.56427 0.61006 Eigenvalues --- 0.64812 0.65071 1.28610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.05230494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71993134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00001 0.00001 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 -0.00000 0.00000 -0.00002 -0.00002 -0.75744 D7 1.35576 -0.00000 0.00000 -0.00001 -0.00001 1.35574 D8 3.03744 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00002 0.00002 -1.02793 D11 1.05841 0.00000 0.00000 0.00002 0.00002 1.05843 D12 3.12153 0.00000 0.00000 0.00002 0.00002 3.12155 D13 1.97337 0.00000 0.00000 0.00003 0.00003 1.97340 D14 -2.22346 0.00000 0.00000 0.00003 0.00003 -2.22343 D15 -0.16034 0.00000 0.00000 0.00003 0.00003 -0.16031 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00001 -0.00001 -3.02903 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00001 -0.00001 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 -0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99199 0.00000 0.00000 0.00001 0.00001 -2.99198 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82029 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93665 0.00000 0.00000 0.00001 0.00001 -2.93664 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23015 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99823 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07156 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06358 0.00000 0.00000 0.00001 0.00001 0.06360 D50 1.14876 -0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99928 -0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96994 0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16520 0.00000 0.00000 0.00001 0.00001 2.16522 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00000 -1.22227 D65 -2.17095 -0.00000 0.00000 -0.00000 -0.00000 -2.17095 D66 0.95996 0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10475 0.00000 0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92627 -0.00000 0.00000 -0.00003 -0.00003 -2.92630 D90 0.21695 -0.00000 0.00000 -0.00003 -0.00003 0.21692 D91 0.22999 -0.00000 0.00000 -0.00003 -0.00003 0.22996 D92 -2.90998 -0.00000 0.00000 -0.00003 -0.00003 -2.91000 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.075174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763207 -1.701275 2.596190 2 9 0 -3.549678 -0.999933 1.766497 3 9 0 -6.991861 -0.956888 -1.398998 4 8 0 -0.814835 0.236513 -1.265627 5 7 0 -2.119232 2.019134 0.700681 6 7 0 1.555786 -1.052673 0.249849 7 7 0 -1.848978 2.725757 -0.421600 8 7 0 -3.658798 3.572163 0.623497 9 7 0 8.633202 0.990253 -1.670476 10 6 0 -1.514159 -0.222357 -0.134572 11 6 0 -0.878710 -1.580834 0.288836 12 6 0 -1.367224 0.817527 1.004043 13 6 0 -2.998766 -0.433028 -0.467695 14 6 0 -0.818961 -2.561857 -0.886527 15 6 0 0.489513 -1.408371 0.897818 16 6 0 -3.943040 -0.806151 0.487324 17 6 0 -3.470923 -0.247446 -1.767014 18 6 0 2.659043 -0.984254 1.074818 19 6 0 -5.286133 -0.988474 0.208139 20 6 0 -4.810080 -0.419755 -2.100276 21 6 0 -3.203817 2.529776 1.300526 22 6 0 2.417608 -1.300352 2.383220 23 6 0 -5.695395 -0.787366 -1.100664 24 6 0 3.954097 -0.573982 0.498419 25 6 0 -2.799309 3.644586 -0.421991 26 6 0 5.152281 -0.726597 1.207332 27 6 0 3.990544 -0.017007 -0.785808 28 6 0 6.357720 -0.323915 0.655577 29 6 0 5.190583 0.387177 -1.349137 30 6 0 6.379790 0.236092 -0.627250 31 6 0 7.625994 0.652891 -1.204316 32 1 0 -1.530188 -1.997614 1.061704 33 1 0 -0.313079 1.081626 1.107571 34 1 0 -1.735265 0.429388 1.952623 35 1 0 -0.160352 -2.178890 -1.666817 36 1 0 -1.815122 -2.714658 -1.308439 37 1 0 -0.436400 -3.527066 -0.546647 38 1 0 -1.012767 1.183308 -1.366098 39 1 0 -2.758130 0.033417 -2.532442 40 1 0 -5.983029 -1.274981 0.985267 41 1 0 -5.163984 -0.273257 -3.113404 42 1 0 -3.613156 2.120675 2.212765 43 1 0 3.102523 -1.307173 3.218083 44 1 0 -2.866938 4.390543 -1.200619 45 1 0 5.152785 -1.174228 2.194877 46 1 0 3.064266 0.097163 -1.336136 47 1 0 7.280719 -0.446871 1.210490 48 1 0 5.210248 0.820082 -2.342819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755383 4.676627 0.000000 4 O 4.599878 4.266373 6.292666 0.000000 5 N 5.073742 3.506694 6.083410 2.957288 0.000000 6 N 2.560113 5.326233 8.705753 3.094917 4.810925 7 N 5.960636 4.643373 6.400502 2.824566 1.353465 8 N 7.159246 4.714066 5.975960 4.773204 2.188177 9 N 9.348026 12.813906 15.748259 9.486698 11.058744 10 C 3.851059 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107248 6.372496 2.392319 3.829919 12 C 3.663063 2.940680 6.368650 2.407097 1.449622 13 C 5.014807 2.369916 4.133589 2.419615 2.855132 14 C 3.920864 4.115210 6.398691 2.823935 5.019503 15 C 1.745041 4.151684 7.839015 3.014542 4.311868 16 C 5.234246 1.352245 3.588348 3.734389 3.369575 17 C 6.251322 3.613604 3.610506 2.745980 3.613028 18 C 2.534341 6.247149 9.962954 4.363001 5.656167 19 C 6.542583 2.333214 2.343799 4.864677 4.395175 20 C 7.400042 4.108181 2.353821 4.133922 4.586306 21 C 5.942880 3.577093 5.813221 4.189443 1.340483 22 C 1.715558 6.006587 10.146982 5.111235 5.867950 23 C 7.497700 3.587464 1.341106 4.989530 4.889808 24 C 3.981609 7.622079 11.115791 5.148930 6.606851 25 C 7.097829 5.188843 6.301237 4.032966 2.089256 26 C 4.705624 8.724189 12.422809 6.530665 7.789136 27 C 4.968941 8.020932 11.039593 4.835925 6.609454 28 C 6.079611 9.992380 13.521584 7.446519 8.794920 29 C 6.287201 9.382079 12.256466 6.007888 7.765207 30 C 6.759435 10.288445 13.446927 7.222891 8.784987 31 C 8.190469 11.681318 14.707514 8.451315 10.023226 32 H 2.775270 2.360178 6.080135 3.304471 4.075730 33 H 3.334504 3.904183 7.419202 2.568666 2.075251 34 H 3.346082 2.317261 6.386465 3.352839 2.059632 35 H 4.387973 4.966398 6.945109 2.534457 5.202467 36 H 4.787573 3.924817 5.467777 3.116379 5.151488 37 H 3.827531 4.629204 7.092699 3.850282 5.928581 38 H 5.212929 4.584278 6.350676 0.972467 2.488863 39 H 6.458470 4.491685 4.493316 2.328618 3.847641 40 H 6.948993 2.570442 2.608379 5.836212 5.085382 41 H 8.352862 5.191096 2.597629 4.752814 5.391921 42 H 5.822961 3.152996 5.825107 4.845604 2.128032 43 H 2.452441 6.815664 11.105707 6.150798 6.683439 44 H 8.043878 6.190892 6.756432 4.633715 3.130110 45 H 4.439282 8.714743 12.667107 7.041148 8.081609 46 H 4.898207 7.387435 10.111413 3.882244 5.891625 47 H 6.780240 10.858753 14.518130 8.493301 9.731401 48 H 7.108250 9.845569 12.366887 6.148375 8.026324 6 7 8 9 10 6 N 0.000000 7 N 5.130283 0.000000 8 N 6.980015 2.254790 0.000000 9 N 7.612557 10.698027 12.768001 0.000000 10 C 3.203399 2.980917 4.424085 10.334330 0.000000 11 C 2.491434 4.471338 5.864662 10.046187 1.558374 12 C 3.551119 2.430203 3.603352 10.353329 1.548998 13 C 4.652180 3.361854 4.203319 11.780284 1.536038 14 C 3.034536 5.407028 6.926113 10.127954 2.553819 15 C 1.297429 4.929546 6.487638 8.869567 2.546990 16 C 5.509470 4.205427 4.389643 12.885847 2.574303 17 C 5.475758 3.644281 4.509906 12.167623 2.548415 18 C 1.379286 6.027080 7.802547 6.864831 4.411204 19 C 6.842347 5.099619 4.860056 14.184233 3.864217 20 C 6.815271 4.634688 4.967877 13.523856 3.842662 21 C 6.049106 2.199935 1.323611 12.300895 3.533934 22 C 2.314163 6.502332 7.985031 7.766140 4.791674 23 C 7.380643 5.253388 5.111354 14.449682 4.328429 24 C 2.458217 6.738724 8.669621 5.389338 5.515990 25 C 6.440688 1.321883 1.355364 11.802818 4.085030 26 C 3.736025 7.974321 9.821167 4.831787 6.818826 27 C 2.841345 6.461843 8.566254 4.832337 5.546894 28 C 4.873835 8.821037 10.747608 3.509328 7.912087 29 C 4.223941 7.475608 9.609733 3.509784 6.841072 30 C 5.069638 8.599613 10.652088 2.595178 7.922584 31 C 6.470778 9.730597 11.798711 1.159995 9.244069 32 H 3.327951 4.961054 5.978748 10.940140 2.140764 33 H 2.963710 2.720389 4.198921 9.368129 2.164690 34 H 3.990859 3.305023 3.917090 10.997569 2.197736 35 H 2.808399 5.334566 7.110504 9.347197 2.829945 36 H 4.068596 5.512327 6.830493 11.091660 2.771300 37 H 3.275031 6.411615 7.883662 10.194452 3.500352 38 H 3.769398 1.992605 4.082474 9.652702 1.934928 39 H 5.246961 3.539902 4.826372 11.463898 2.713422 40 H 7.577862 5.922462 5.387738 15.027258 4.725765 41 H 7.554751 5.218157 5.569315 13.929855 4.711396 42 H 6.375040 3.227743 2.152829 12.896926 3.924995 43 H 3.356721 7.350455 8.732426 7.730756 5.807829 44 H 7.161910 2.101101 2.150392 12.001498 4.923954 45 H 4.091004 8.430926 10.131212 5.633759 7.126046 46 H 2.472445 5.646756 7.817632 5.649995 4.744241 47 H 5.836496 9.802074 11.669200 3.492062 8.899971 48 H 4.856360 7.560116 9.748484 3.492509 7.154068 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532141 3.910893 3.075530 0.000000 15 C 1.507526 2.900582 3.870919 2.495299 0.000000 16 C 3.166962 3.088391 1.393893 3.837947 4.492071 17 C 3.567073 3.638471 1.394848 3.628313 4.912649 18 C 3.672788 4.411604 5.890161 4.293275 2.217671 19 C 4.447783 4.387818 2.448943 4.861013 5.831814 20 C 4.744642 4.798012 2.438515 4.689436 6.168599 21 C 4.829778 2.528393 3.456423 6.032865 5.414043 22 C 3.915460 4.551097 6.181996 4.770536 2.436316 23 C 5.075505 5.073316 2.792492 5.193677 6.529369 24 C 4.941023 5.523442 7.021079 5.352738 3.585955 25 C 5.612396 3.475155 4.082745 6.531271 6.171760 26 C 6.160050 6.702954 8.326553 6.588487 4.722502 27 C 5.225902 5.710139 7.008903 5.442219 4.126465 28 C 7.353928 7.816590 9.424302 7.674061 5.972485 29 C 6.587287 6.980508 8.277386 6.710099 5.511158 30 C 7.538319 7.938224 9.403749 7.727726 6.302813 31 C 8.919026 9.261853 10.705483 9.041729 7.719918 32 H 1.093368 2.820444 2.635093 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184173 2.624545 34 H 2.746427 1.088995 2.863239 4.224681 3.072394 35 H 2.167554 4.191485 3.541542 1.090542 2.755608 36 H 2.171109 4.245529 2.704385 1.092563 3.447506 37 H 2.163675 4.706013 4.018087 1.092474 2.726290 38 H 3.224478 2.424253 2.713643 3.780715 3.754858 39 H 3.754682 3.880228 2.130412 3.633849 4.938888 40 H 5.160681 5.067997 3.424297 5.641565 6.474507 41 H 5.625706 5.706012 3.422495 5.392207 7.024273 42 H 4.987972 2.864160 3.752831 6.272100 5.569125 43 H 4.950313 5.421712 7.181561 5.813784 3.495954 44 H 6.467524 4.458265 4.880716 7.254566 7.021154 45 H 6.338553 6.920671 8.607349 6.861656 4.845957 46 H 4.582932 5.062950 6.147817 4.727789 3.726464 47 H 8.289246 8.742325 10.415580 8.629917 6.866057 48 H 7.054461 7.380015 8.513183 7.064677 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630563 6.796717 0.000000 19 C 1.383865 2.783045 7.992306 0.000000 20 C 2.756218 1.390718 8.135580 2.424634 0.000000 21 C 3.512287 4.146579 6.839040 4.231718 4.779673 22 C 6.655561 7.280648 1.367525 8.010984 8.550828 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900558 7.769796 1.475712 9.254076 9.142637 25 C 4.684446 4.172297 7.311648 5.295904 4.835153 26 C 9.124123 9.134329 2.510017 10.489398 10.501574 27 C 8.073746 7.529233 2.484027 9.380214 8.907357 28 C 10.313415 10.123092 3.780479 11.671381 11.503202 29 C 9.392535 8.694772 3.763652 10.680782 10.061243 30 C 10.435007 9.928212 4.269688 11.759727 11.305446 31 C 11.782742 11.147591 5.704849 13.092445 12.514362 32 H 2.751609 3.851127 4.310072 3.981716 4.821353 33 H 4.138240 4.472320 3.619729 5.461278 5.724286 34 H 2.923685 4.160086 4.698815 4.202645 5.157667 35 H 4.564369 3.834109 4.110073 5.586249 4.990231 36 H 3.375678 3.006510 5.356525 4.162648 3.855303 37 H 4.557302 4.631795 4.321667 5.525763 5.585536 38 H 3.997452 2.872337 4.913103 5.045445 4.186694 39 H 3.350802 1.082976 6.587392 3.865986 2.145374 40 H 2.151581 3.865431 8.647424 1.082440 3.409955 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413544 4.633235 7.090556 4.060072 5.146721 43 H 7.572848 8.317716 2.212360 8.918009 9.575058 44 H 5.568912 4.711321 8.037569 6.063904 5.265373 45 H 9.262033 9.535399 2.740324 10.627918 10.875488 46 H 7.296803 6.558438 2.673268 8.561107 7.928205 47 H 11.252770 11.158096 4.654791 12.618392 12.535921 48 H 9.717872 8.765494 4.630823 10.952272 10.099653 21 22 23 24 25 21 C 0.000000 22 C 6.887853 0.000000 23 C 4.793444 8.844287 0.000000 24 C 7.842986 2.537890 9.783420 0.000000 25 C 2.091290 7.716076 5.337612 8.015733 0.000000 26 C 8.968669 3.031558 11.090655 1.400533 9.218987 27 C 7.911872 3.763488 9.721626 1.400282 7.722806 28 C 9.999125 4.411650 12.189206 2.421700 10.037994 29 C 9.059658 4.946476 10.951978 2.422021 8.678058 30 C 10.041057 5.207924 12.127723 2.794161 9.793662 31 C 11.273053 6.619128 13.399421 4.229344 10.874246 32 H 4.832736 4.221098 4.846595 5.693980 5.970464 33 H 3.238941 3.841581 6.110545 4.617456 3.884542 34 H 2.644524 4.519265 5.146424 5.957374 4.136240 35 H 6.343449 4.880625 5.735292 4.918605 6.513567 36 H 6.019906 5.791771 4.337528 6.413355 6.495721 37 H 6.910570 4.657009 5.955663 5.393453 7.551918 38 H 3.704667 5.656273 5.087338 5.588760 3.184487 39 H 4.595878 7.261606 3.369154 7.389793 4.182850 40 H 4.722244 8.516197 2.161390 9.973710 6.026490 41 H 5.584088 9.420633 2.144255 9.811988 5.308944 42 H 1.080325 6.935603 4.875575 8.213616 3.150649 43 H 7.626869 1.079885 9.814537 2.942672 8.520662 44 H 3.135549 8.553163 5.900924 8.605798 1.080411 45 H 9.184351 2.744554 11.344305 2.162202 9.659439 46 H 7.222081 4.025521 8.807355 2.146585 6.913855 47 H 10.899267 5.074798 13.184722 3.404352 11.000545 48 H 9.327030 5.884770 11.093236 3.404991 8.707491 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435183 32 H 6.803829 6.149357 8.073741 7.527825 8.391052 33 H 5.757585 4.828359 6.832232 6.066957 6.965560 34 H 7.023536 6.362638 8.230807 7.672729 8.517465 35 H 6.212404 4.762337 7.163777 5.942906 7.048850 36 H 7.669824 6.423101 8.738899 7.661785 8.736562 37 H 6.492490 5.654693 7.606943 6.901321 7.786417 38 H 6.948245 5.177897 7.789928 6.254253 7.489527 39 H 8.782832 6.971217 9.663843 8.044091 9.336616 40 H 11.151017 10.207417 12.381733 11.535243 12.558775 41 H 11.193731 9.449273 12.122600 10.524537 11.819438 42 H 9.270963 8.448514 10.383603 9.653911 10.558234 43 H 2.929454 4.299332 4.257880 5.300029 5.282871 44 H 9.812810 8.162330 10.524537 8.998480 10.153334 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279946 3.311371 0.000000 34 H 9.881770 2.593479 1.778241 0.000000 35 H 8.298197 3.058453 4.283867 4.731153 0.000000 36 H 10.024265 2.492572 4.743944 4.530555 1.775879 37 H 9.105315 2.474346 4.898131 4.856637 1.774418 38 H 8.656542 4.034875 2.572730 3.479125 3.481583 39 H 10.487025 4.307065 4.508515 4.617234 3.520235 40 H 13.918206 4.511744 6.141407 4.678050 6.461746 41 H 12.964795 5.797362 6.571424 6.157472 5.546204 42 H 11.838468 4.756470 3.632022 2.540591 6.742349 43 H 6.622783 5.156422 4.671933 5.293508 5.938728 44 H 11.138747 6.907500 4.774816 5.187906 7.120421 45 H 4.583627 6.828190 6.012219 7.076404 6.644656 46 H 4.597344 5.589878 4.283378 5.827676 3.960799 47 H 2.675813 8.947571 7.746784 9.088815 8.163843 48 H 2.675812 8.060004 6.517724 8.175794 6.188227 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980105 4.815737 0.000000 39 H 3.152676 4.691572 2.393511 0.000000 40 H 4.970433 6.179299 6.022923 4.948348 0.000000 41 H 4.520311 6.286935 4.733631 2.493933 4.298068 42 H 6.245979 7.042948 4.522050 5.254018 4.318973 43 H 6.830347 5.623619 6.644759 8.319433 9.355948 44 H 7.183441 8.308052 3.708327 4.557427 6.825414 45 H 7.949709 6.655133 7.500170 9.294542 11.201771 46 H 5.631655 5.100293 4.219338 5.944367 9.440616 47 H 9.706811 8.492883 8.836187 10.724677 13.291483 48 H 7.932223 7.349052 6.309662 8.009359 11.864016 41 42 43 44 45 41 H 0.000000 42 H 6.041859 0.000000 43 H 10.463835 7.606652 0.000000 44 H 5.539513 4.166573 9.360735 0.000000 45 H 11.637239 9.364744 2.295256 10.334990 0.000000 46 H 8.426150 7.827980 4.765976 7.323296 4.294927 47 H 13.175615 11.237142 4.714645 11.497346 2.454826 48 H 10.460109 10.014856 6.315960 8.904703 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242783068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821616140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2382 721. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000528 -0.000003385 -0.000002331 2 9 0.000000379 -0.000002287 -0.000000349 3 9 -0.000000528 0.000002009 0.000000391 4 8 -0.000000361 0.000001694 0.000000489 5 7 0.000000101 -0.000000907 0.000003662 6 7 -0.000000191 -0.000000446 -0.000001507 7 7 -0.000000140 0.000000636 0.000004294 8 7 0.000000366 -0.000000823 0.000005438 9 7 -0.000000514 0.000001865 -0.000000517 10 6 -0.000000093 0.000000194 0.000000369 11 6 0.000000086 -0.000000415 -0.000001749 12 6 0.000000269 -0.000001315 0.000001370 13 6 -0.000000176 0.000000569 0.000000345 14 6 -0.000000307 0.000001205 -0.000003023 15 6 0.000000297 -0.000001191 -0.000001994 16 6 0.000000389 -0.000000455 -0.000000234 17 6 -0.000000414 0.000002419 0.000000557 18 6 0.000000300 -0.000001398 -0.000001685 19 6 -0.000000283 -0.000000167 -0.000000234 20 6 -0.000000442 0.000002871 0.000000628 21 6 0.000000546 -0.000001983 0.000004141 22 6 0.000000559 -0.000003368 -0.000002143 23 6 0.000000001 0.000001505 0.000000782 24 6 0.000000109 -0.000000853 -0.000001617 25 6 0.000000027 0.000000884 0.000005384 26 6 0.000000281 -0.000001690 -0.000002094 27 6 -0.000000201 0.000000860 -0.000000771 28 6 0.000000075 -0.000001070 -0.000001903 29 6 -0.000000228 0.000001587 -0.000000488 30 6 -0.000000164 0.000000570 -0.000000969 31 6 0.000000020 0.000001453 -0.000000870 32 1 0.000000211 -0.000001459 -0.000002119 33 1 0.000000307 -0.000001481 0.000001615 34 1 0.000000452 -0.000002514 0.000001029 35 1 -0.000000458 0.000002160 -0.000002702 36 1 -0.000000399 0.000001732 -0.000003078 37 1 -0.000000203 0.000000674 -0.000004462 38 1 -0.000000198 0.000001807 0.000001891 39 1 -0.000000535 0.000003420 0.000000839 40 1 0.000000262 -0.000001167 -0.000000162 41 1 -0.000000732 0.000004229 0.000000941 42 1 0.000000515 -0.000002867 0.000003777 43 1 0.000000734 -0.000004397 -0.000002341 44 1 -0.000000167 0.000001671 0.000006577 45 1 0.000000478 -0.000003120 -0.000002564 46 1 -0.000000318 0.000001666 -0.000000464 47 1 0.000000270 -0.000001850 -0.000002149 48 1 -0.000000509 0.000002930 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006577 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000078 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 45 DE= -1.77D-11 DEPred=-2.08D-11 R= 8.55D-01 Trust test= 8.55D-01 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00175 0.00321 0.00360 0.00504 0.00588 Eigenvalues --- 0.00840 0.00935 0.01184 0.01417 0.01494 Eigenvalues --- 0.01712 0.01855 0.01946 0.02090 0.02102 Eigenvalues --- 0.02150 0.02159 0.02172 0.02194 0.02203 Eigenvalues --- 0.02213 0.02216 0.02223 0.02227 0.02251 Eigenvalues --- 0.02264 0.02277 0.02288 0.02315 0.02470 Eigenvalues --- 0.02512 0.02694 0.02726 0.03266 0.03906 Eigenvalues --- 0.04938 0.05149 0.05325 0.05573 0.05612 Eigenvalues --- 0.05688 0.05995 0.06452 0.06552 0.07001 Eigenvalues --- 0.07610 0.08328 0.08445 0.09316 0.12425 Eigenvalues --- 0.14634 0.15278 0.15631 0.15938 0.15968 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16027 0.16065 0.16152 0.16397 0.17110 Eigenvalues --- 0.17526 0.19454 0.20048 0.21956 0.22263 Eigenvalues --- 0.22769 0.22990 0.23343 0.23905 0.24013 Eigenvalues --- 0.24210 0.24726 0.24781 0.24953 0.25077 Eigenvalues --- 0.25357 0.25738 0.25878 0.26538 0.27278 Eigenvalues --- 0.28264 0.29048 0.29558 0.30367 0.31886 Eigenvalues --- 0.32455 0.32783 0.33563 0.34511 0.34525 Eigenvalues --- 0.34569 0.34629 0.34730 0.34882 0.35050 Eigenvalues --- 0.35427 0.35489 0.35528 0.35571 0.35651 Eigenvalues --- 0.35732 0.35759 0.36008 0.36064 0.36241 Eigenvalues --- 0.36415 0.40287 0.41355 0.42038 0.42664 Eigenvalues --- 0.43095 0.43542 0.44261 0.45781 0.46323 Eigenvalues --- 0.46533 0.46830 0.47467 0.47697 0.47814 Eigenvalues --- 0.47977 0.49018 0.49736 0.50055 0.51946 Eigenvalues --- 0.52601 0.53642 0.54889 0.56415 0.61112 Eigenvalues --- 0.64881 0.65648 1.28578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.80713773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75377168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 0.00000 -0.00001 -0.00001 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 -0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75744 0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35574 0.00000 0.00000 0.00001 0.00001 1.35575 D8 3.03744 0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02793 -0.00000 0.00000 -0.00002 -0.00002 -1.02795 D11 1.05843 -0.00000 0.00000 -0.00002 -0.00002 1.05841 D12 3.12155 -0.00000 0.00000 -0.00002 -0.00002 3.12153 D13 1.97340 -0.00000 0.00000 -0.00003 -0.00003 1.97337 D14 -2.22343 -0.00000 0.00000 -0.00003 -0.00003 -2.22346 D15 -0.16031 -0.00000 0.00000 -0.00003 -0.00003 -0.16034 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11910 0.00000 0.00000 0.00002 0.00002 0.11912 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00001 0.00001 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 -0.00000 0.00000 -0.00001 -0.00001 1.25050 D32 -2.98702 0.00000 0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99198 -0.00000 0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82029 -0.00000 0.00000 -0.00001 -0.00001 -0.82031 D35 1.22536 -0.00000 0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 -0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93664 -0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89099 -0.00000 0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85399 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99823 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 0.00000 -0.00001 -0.00001 -3.07155 D49 0.06360 -0.00000 0.00000 -0.00001 -0.00001 0.06359 D50 1.14877 0.00000 0.00000 -0.00001 -0.00001 1.14876 D51 -1.99927 0.00000 0.00000 -0.00001 -0.00001 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00001 -0.00001 -0.96993 D53 2.16522 -0.00000 0.00000 -0.00001 -0.00001 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95997 -0.00000 0.00000 -0.00000 -0.00000 0.95996 D67 -0.10475 -0.00000 0.00000 0.00000 0.00000 -0.10475 D68 3.02617 -0.00000 0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92630 0.00000 0.00000 0.00002 0.00002 -2.92628 D90 0.21692 0.00000 0.00000 0.00002 0.00002 0.21694 D91 0.22996 0.00000 0.00000 0.00002 0.00002 0.22998 D92 -2.91000 0.00000 0.00000 0.00002 0.00002 -2.90998 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.176338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701259 2.596204 2 9 0 -3.549685 -0.999951 1.766493 3 9 0 -6.991851 -0.956900 -1.399021 4 8 0 -0.814830 0.236521 -1.265609 5 7 0 -2.119243 2.019140 0.700687 6 7 0 1.555787 -1.052664 0.249858 7 7 0 -1.848963 2.725773 -0.421580 8 7 0 -3.658828 3.572148 0.623462 9 7 0 8.633203 0.990232 -1.670502 10 6 0 -1.514160 -0.222351 -0.134558 11 6 0 -0.878709 -1.580825 0.288855 12 6 0 -1.367237 0.817534 1.004059 13 6 0 -2.998764 -0.433027 -0.467691 14 6 0 -0.818961 -2.561852 -0.886505 15 6 0 0.489516 -1.408359 0.897832 16 6 0 -3.943042 -0.806163 0.487320 17 6 0 -3.470914 -0.247437 -1.767011 18 6 0 2.659048 -0.984247 1.074822 19 6 0 -5.286132 -0.988490 0.208126 20 6 0 -4.810068 -0.419750 -2.100282 21 6 0 -3.203856 2.529763 1.300500 22 6 0 2.417618 -1.300343 2.383225 23 6 0 -5.695387 -0.787374 -1.100678 24 6 0 3.954101 -0.573981 0.498417 25 6 0 -2.799306 3.644590 -0.421998 26 6 0 5.152291 -0.726622 1.207315 27 6 0 3.990541 -0.016985 -0.785801 28 6 0 6.357728 -0.323946 0.655554 29 6 0 5.190580 0.387193 -1.349135 30 6 0 6.379792 0.236082 -0.627264 31 6 0 7.625995 0.652875 -1.204336 32 1 0 -1.530184 -1.997604 1.061725 33 1 0 -0.313094 1.081634 1.107598 34 1 0 -1.735288 0.429394 1.952635 35 1 0 -0.160356 -2.178886 -1.666799 36 1 0 -1.815123 -2.714658 -1.308412 37 1 0 -0.436396 -3.527059 -0.546624 38 1 0 -1.012754 1.183318 -1.366076 39 1 0 -2.758118 0.033437 -2.532432 40 1 0 -5.983030 -1.275006 0.985247 41 1 0 -5.163968 -0.273246 -3.113411 42 1 0 -3.613219 2.120652 2.212723 43 1 0 3.102537 -1.307166 3.218085 44 1 0 -2.866918 4.390552 -1.200622 45 1 0 5.152799 -1.174270 2.194852 46 1 0 3.064259 0.097205 -1.336117 47 1 0 7.280732 -0.446923 1.210455 48 1 0 5.210239 0.820116 -2.342811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447626 0.000000 3 F 8.755396 4.676627 0.000000 4 O 4.599872 4.266373 6.292666 0.000000 5 N 5.073749 3.506711 6.083412 2.957287 0.000000 6 N 2.560113 5.326238 8.705750 3.094909 4.810932 7 N 5.960631 4.643398 6.400529 2.824569 1.353465 8 N 7.159261 4.714078 5.975931 4.773187 2.188177 9 N 9.348026 12.813919 15.748248 9.486693 11.058765 10 C 3.851061 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107241 6.372497 2.392318 3.829919 12 C 3.663070 2.940687 6.368648 2.407098 1.449622 13 C 5.014814 2.369915 4.133590 2.419614 2.855134 14 C 3.920863 4.115190 6.398681 2.823939 5.019502 15 C 1.745041 4.151688 7.839018 3.014535 4.311871 16 C 5.234258 1.352246 3.588348 3.734388 3.369585 17 C 6.251328 3.613604 3.610506 2.745979 3.613021 18 C 2.534341 6.247161 9.962956 4.362994 5.656180 19 C 6.542597 2.333214 2.343799 4.864677 4.395184 20 C 7.400050 4.108181 2.353821 4.133920 4.586301 21 C 5.942900 3.577098 5.813187 4.189429 1.340483 22 C 1.715558 6.006605 10.146992 5.111229 5.867964 23 C 7.497712 3.587463 1.341106 4.989529 4.889810 24 C 3.981609 7.622092 11.115789 5.148923 6.606867 25 C 7.097831 5.188866 6.301248 4.032959 2.089257 26 C 4.705625 8.724207 12.422809 6.530661 7.789165 27 C 4.968940 8.020938 11.039584 4.835915 6.609457 28 C 6.079612 9.992398 13.521582 7.446515 8.794949 29 C 6.287200 9.382087 12.256455 6.007880 7.765213 30 C 6.759434 10.288458 13.446919 7.222885 8.785006 31 C 8.190469 11.681331 14.707505 8.451310 10.023246 32 H 2.775271 2.360169 6.080143 3.304471 4.075730 33 H 3.334500 3.904186 7.419202 2.568670 2.075251 34 H 3.346101 2.317265 6.386459 3.352840 2.059632 35 H 4.387973 4.966381 6.945090 2.534459 5.202466 36 H 4.787571 3.924789 5.467763 3.116389 5.151487 37 H 3.827529 4.629185 7.092693 3.850284 5.928582 38 H 5.212918 4.584285 6.350686 0.972467 2.488860 39 H 6.458473 4.491684 4.493316 2.328615 3.847628 40 H 6.949008 2.570441 2.608380 5.836211 5.085393 41 H 8.352870 5.191095 2.597629 4.752813 5.391913 42 H 5.822993 3.152986 5.825046 4.845588 2.128032 43 H 2.452441 6.815685 11.105720 6.150793 6.683456 44 H 8.043875 6.190919 6.756455 4.633709 3.130111 45 H 4.439283 8.714764 12.667111 7.041145 8.081645 46 H 4.898206 7.387436 10.111402 3.882231 5.891613 47 H 6.780241 10.858774 14.518129 8.493298 9.731437 48 H 7.108249 9.845573 12.366872 6.148366 8.026322 6 7 8 9 10 6 N 0.000000 7 N 5.130277 0.000000 8 N 6.980020 2.254789 0.000000 9 N 7.612557 10.698023 12.768029 0.000000 10 C 3.203400 2.980925 4.424073 10.334333 0.000000 11 C 2.491434 4.471343 5.864653 10.046187 1.558374 12 C 3.551131 2.430203 3.603351 10.353352 1.548998 13 C 4.652178 3.361873 4.203300 11.780283 1.536037 14 C 3.034534 5.407036 6.926096 10.127949 2.553819 15 C 1.297429 4.929542 6.487641 8.869567 2.546990 16 C 5.509471 4.205453 4.389637 12.885851 2.574303 17 C 5.475753 3.644295 4.509867 12.167611 2.548415 18 C 1.379286 6.027075 7.802565 6.864831 4.411207 19 C 6.842347 5.099648 4.860045 14.184233 3.864217 20 C 6.815266 4.634706 4.967835 13.523841 3.842662 21 C 6.049118 2.199935 1.323611 12.300933 3.533921 22 C 2.314163 6.502327 7.985057 7.766140 4.791677 23 C 7.380640 5.253414 5.111327 14.449674 4.328429 24 C 2.458217 6.738718 8.669643 5.389338 5.515993 25 C 6.440684 1.321883 1.355364 11.802823 4.085028 26 C 3.736023 7.974327 9.821208 4.831787 6.818832 27 C 2.841347 6.461826 8.566256 4.832337 5.546894 28 C 4.873834 8.821042 10.747650 3.509328 7.912093 29 C 4.223942 7.475592 9.609739 3.509784 6.841073 30 C 5.069638 8.599609 10.652114 2.595178 7.922587 31 C 6.470778 9.730593 11.798739 1.159995 9.244073 32 H 3.327951 4.961060 5.978741 10.940140 2.140765 33 H 2.963724 2.720381 4.198926 9.368160 2.164691 34 H 3.990879 3.305023 3.917092 10.997602 2.197736 35 H 2.808398 5.334571 7.110485 9.347192 2.829943 36 H 4.068595 5.512342 6.830470 11.091656 2.771301 37 H 3.275027 6.411622 7.883648 10.194441 3.500352 38 H 3.769385 1.992608 4.082459 9.652691 1.934929 39 H 5.246954 3.539906 4.826326 11.463880 2.713422 40 H 7.577863 5.922492 5.387737 15.027261 4.725764 41 H 7.554745 5.218172 5.569265 13.929834 4.711396 42 H 6.375060 3.227743 2.152829 12.896982 3.924976 43 H 3.356721 7.350450 8.732459 7.730756 5.807833 44 H 7.161900 2.101101 2.150393 12.001489 4.923954 45 H 4.091001 8.430939 10.131265 5.633759 7.126054 46 H 2.472449 5.646725 7.817613 5.649995 4.744237 47 H 5.836494 9.802085 11.669253 3.492063 8.899978 48 H 4.856362 7.560092 9.748477 3.492509 7.154066 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532141 3.910893 3.075523 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166959 3.088394 1.393893 3.837932 4.492074 17 C 3.567077 3.638467 1.394848 3.628314 4.912650 18 C 3.672787 4.411620 5.890163 4.293272 2.217671 19 C 4.447781 4.387820 2.448943 4.860998 5.831817 20 C 4.744645 4.798009 2.438514 4.689434 6.168600 21 C 4.829769 2.528393 3.456398 6.032848 5.414050 22 C 3.915460 4.551113 6.182002 4.770533 2.436316 23 C 5.075506 5.073315 2.792492 5.193667 6.529371 24 C 4.941022 5.523462 7.021080 5.352734 3.585954 25 C 5.612394 3.475155 4.082748 6.531267 6.171757 26 C 6.160047 6.702983 8.326556 6.588475 4.722501 27 C 5.225904 5.710150 7.008899 5.442224 4.126466 28 C 7.353926 7.816618 9.424305 7.674050 5.972484 29 C 6.587289 6.980522 8.277382 6.710103 5.511159 30 C 7.538319 7.938246 9.403748 7.727722 6.302813 31 C 8.919026 9.261876 10.705481 9.041724 7.719918 32 H 1.093368 2.820439 2.635098 2.149375 2.110275 33 H 2.842349 1.091645 3.462450 4.184177 2.624548 34 H 2.746429 1.088995 2.863236 4.224680 3.072409 35 H 2.167554 4.191488 3.541531 1.090542 2.755609 36 H 2.171109 4.245528 2.704378 1.092563 3.447505 37 H 2.163675 4.706014 4.018083 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780720 3.754847 39 H 3.754688 3.880222 2.130411 3.633859 4.938887 40 H 5.160677 5.068000 3.424297 5.641546 6.474510 41 H 5.625711 5.706007 3.422495 5.392208 7.024274 42 H 4.987960 2.864161 3.752792 6.272076 5.569137 43 H 4.950313 5.421729 7.181570 5.813781 3.495954 44 H 6.467524 4.458264 4.880726 7.254566 7.021148 45 H 6.338548 6.920704 8.607355 6.861637 4.845954 46 H 4.582937 5.062950 6.147809 4.727804 3.726466 47 H 8.289243 8.742358 10.415585 8.629901 6.866055 48 H 7.054464 7.380023 8.513176 7.064686 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630570 6.796715 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512272 4.146538 6.839066 4.231697 4.779630 22 C 6.655574 7.280651 1.367525 8.010997 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900563 7.769790 1.475712 9.254080 9.142630 25 C 4.684462 4.172289 7.311650 5.295922 4.835149 26 C 9.124132 9.134325 2.510017 10.489405 10.501570 27 C 8.073746 7.529223 2.484027 9.380212 8.907346 28 C 10.313423 10.123086 3.780479 11.671388 11.503195 29 C 9.392535 8.694760 3.763652 10.680780 10.061229 30 C 10.435011 9.928203 4.269688 11.759729 11.305435 31 C 11.782746 11.147581 5.704849 13.092446 12.514348 32 H 2.751610 3.851138 4.310072 3.981719 4.821365 33 H 4.138241 4.472318 3.619747 5.461279 5.724284 34 H 2.923684 4.160080 4.698842 4.202642 5.157660 35 H 4.564352 3.834101 4.110072 5.586230 4.990219 36 H 3.375655 3.006516 5.356523 4.162625 3.855302 37 H 4.557289 4.631799 4.321660 5.525751 5.585538 38 H 3.997460 2.872343 4.913089 5.045455 4.186703 39 H 3.350802 1.082976 6.587385 3.865986 2.145375 40 H 2.151581 3.865431 8.647432 1.082440 3.409956 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413508 4.633182 7.090596 4.060025 5.146659 43 H 7.572864 8.317720 2.212360 8.918025 9.575065 44 H 5.568935 4.711322 8.037562 6.063931 5.265380 45 H 9.262046 9.535397 2.740324 10.627929 10.875486 46 H 7.296798 6.558424 2.673268 8.561101 7.928191 47 H 11.252781 11.158090 4.654791 12.618400 12.535915 48 H 9.717868 8.765479 4.630822 10.952266 10.099636 21 22 23 24 25 21 C 0.000000 22 C 6.887886 0.000000 23 C 4.793410 8.844296 0.000000 24 C 7.843016 2.537890 9.783418 0.000000 25 C 2.091291 7.716082 5.337621 8.015735 0.000000 26 C 8.968718 3.031560 11.090655 1.400533 9.219004 27 C 7.911885 3.763486 9.721618 1.400282 7.722791 28 C 9.999175 4.411652 12.189204 2.421700 10.038011 29 C 9.059675 4.946475 10.951969 2.422021 8.678046 30 C 10.041092 5.207924 12.127717 2.794161 9.793665 31 C 11.273091 6.619128 13.399414 4.229344 10.874250 32 H 4.832726 4.221099 4.846603 5.693979 5.970465 33 H 3.238949 3.841592 6.110544 4.617480 3.884540 34 H 2.644527 4.519294 5.146419 5.957404 4.136242 35 H 6.343432 4.880624 5.735274 4.918602 6.513560 36 H 6.019880 5.791768 4.337514 6.413352 6.495721 37 H 6.910556 4.657002 5.955656 5.393444 7.551915 38 H 3.704654 5.656260 5.087348 5.588746 3.184479 39 H 4.595834 7.261604 3.369155 7.389782 4.182829 40 H 4.722231 8.516212 2.161390 9.973717 6.026514 41 H 5.584040 9.420635 2.144255 9.811978 5.308933 42 H 1.080325 6.935652 4.875516 8.213661 3.150650 43 H 7.626909 1.079885 9.814549 2.942672 8.520671 44 H 3.135550 8.553161 5.900944 8.605790 1.080411 45 H 9.184411 2.744557 11.344309 2.162202 9.659466 46 H 7.222074 4.025518 8.807344 2.146585 6.913823 47 H 10.899328 5.074800 13.184723 3.404352 11.000570 48 H 9.327035 5.884768 11.093223 3.404991 8.707467 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803827 6.149359 8.073739 7.527827 8.391052 33 H 5.757618 4.828374 6.832267 6.066977 6.965588 34 H 7.023576 6.362657 8.230847 7.672751 8.517497 35 H 6.212393 4.762345 7.163767 5.942911 7.048847 36 H 7.669813 6.423107 8.738888 7.661789 8.736559 37 H 6.492470 5.654697 7.606923 6.901322 7.786408 38 H 6.948237 5.177877 7.789919 6.254235 7.489515 39 H 8.782822 6.971202 9.663831 8.044074 9.336601 40 H 11.151028 10.207417 12.381742 11.535242 12.558780 41 H 11.193722 9.449258 12.122588 10.524519 11.819421 42 H 9.271029 8.448539 10.383671 9.653942 10.558285 43 H 2.929457 4.299328 4.257882 5.300026 5.282870 44 H 9.812815 8.162304 10.524542 8.998456 10.153325 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279976 3.311363 0.000000 34 H 9.881803 2.593474 1.778241 0.000000 35 H 8.298193 3.058453 4.283877 4.731156 0.000000 36 H 10.024262 2.492571 4.743947 4.530549 1.775879 37 H 9.105305 2.474347 4.898133 4.856638 1.774418 38 H 8.656531 4.034875 2.572727 3.479123 3.481585 39 H 10.487008 4.307078 4.508511 4.617227 3.520235 40 H 13.918210 4.511744 6.141409 4.678049 6.461724 41 H 12.964776 5.797375 6.571422 6.157464 5.546195 42 H 11.838522 4.756455 3.632036 2.540595 6.742327 43 H 6.622782 5.156423 4.671944 5.293539 5.938726 44 H 11.138738 6.907504 4.774812 5.187908 7.120416 45 H 4.583627 6.828185 6.012255 7.076450 6.644639 46 H 4.597344 5.589882 4.283382 5.827683 3.960819 47 H 2.675813 8.947568 7.746823 9.088860 8.163828 48 H 2.675813 8.060007 6.517739 8.175809 6.188239 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815739 0.000000 39 H 3.152696 4.691584 2.393513 0.000000 40 H 4.970405 6.179282 6.022933 4.948349 0.000000 41 H 4.520318 6.286941 4.733638 2.493934 4.298068 42 H 6.245940 7.042928 4.522036 5.253966 4.318934 43 H 6.830344 5.623611 6.644747 8.319431 9.355968 44 H 7.183447 8.308051 3.708322 4.557413 6.825448 45 H 7.949692 6.655103 7.500165 9.294535 11.201785 46 H 5.631671 5.100311 4.219310 5.944351 9.440611 47 H 9.706797 8.492857 8.836182 10.724665 13.291495 48 H 7.932233 7.349061 6.309641 8.009340 11.864012 41 42 43 44 45 41 H 0.000000 42 H 6.041793 0.000000 43 H 10.463839 7.606712 0.000000 44 H 5.539513 4.166574 9.360735 0.000000 45 H 11.637232 9.364823 2.295265 10.335007 0.000000 46 H 8.426133 7.827983 4.765971 7.323254 4.294927 47 H 13.175603 11.237222 4.714648 11.497359 2.454826 48 H 10.460087 10.014874 6.315956 8.904666 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240453005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819285722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3539. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3594 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3539. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2614 2108. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000501 -0.000003581 -0.000002344 2 9 0.000000407 -0.000002254 -0.000000370 3 9 -0.000000302 0.000002020 0.000000477 4 8 -0.000000283 0.000001750 0.000000668 5 7 -0.000000050 -0.000000826 0.000003037 6 7 0.000000059 -0.000000483 -0.000001509 7 7 0.000000063 0.000000540 0.000003635 8 7 0.000000463 -0.000000854 0.000005956 9 7 -0.000000501 0.000001888 -0.000000462 10 6 0.000000066 0.000000119 0.000000129 11 6 0.000000015 -0.000000319 -0.000001798 12 6 0.000000377 -0.000001504 0.000001454 13 6 -0.000000057 0.000000777 0.000000229 14 6 -0.000000251 0.000001107 -0.000003107 15 6 0.000000269 -0.000001199 -0.000001841 16 6 0.000000139 -0.000000606 0.000000217 17 6 -0.000000545 0.000002432 0.000000409 18 6 0.000000245 -0.000001490 -0.000001869 19 6 -0.000000107 -0.000000140 -0.000000044 20 6 -0.000000451 0.000002854 0.000000711 21 6 0.000000186 -0.000001320 0.000004439 22 6 0.000000536 -0.000003200 -0.000002162 23 6 -0.000000263 0.000001612 0.000000302 24 6 0.000000163 -0.000000846 -0.000001512 25 6 0.000000091 0.000000318 0.000005712 26 6 0.000000168 -0.000001726 -0.000002077 27 6 -0.000000190 0.000000852 -0.000000808 28 6 0.000000017 -0.000001131 -0.000001550 29 6 -0.000000415 0.000001541 -0.000000615 30 6 -0.000000272 0.000000610 -0.000001040 31 6 0.000000198 0.000001493 -0.000001019 32 1 0.000000155 -0.000001394 -0.000002128 33 1 0.000000304 -0.000001438 0.000001619 34 1 0.000000415 -0.000002601 0.000001144 35 1 -0.000000440 0.000002180 -0.000002695 36 1 -0.000000376 0.000001734 -0.000003046 37 1 -0.000000211 0.000000708 -0.000004447 38 1 -0.000000277 0.000001842 0.000001937 39 1 -0.000000590 0.000003335 0.000000794 40 1 0.000000217 -0.000001151 -0.000000165 41 1 -0.000000700 0.000004202 0.000000987 42 1 0.000000600 -0.000002799 0.000003738 43 1 0.000000724 -0.000004340 -0.000002311 44 1 -0.000000161 0.000001602 0.000006562 45 1 0.000000486 -0.000003014 -0.000002599 46 1 -0.000000275 0.000001586 -0.000000484 47 1 0.000000333 -0.000001771 -0.000002112 48 1 -0.000000479 0.000002883 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006562 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000132 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 46 DE= 1.18D-11 DEPred=-2.18D-11 R=-5.43D-01 Trust test=-5.43D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00297 0.00367 0.00515 0.00651 Eigenvalues --- 0.00850 0.00930 0.01181 0.01430 0.01496 Eigenvalues --- 0.01739 0.01869 0.01953 0.02090 0.02102 Eigenvalues --- 0.02149 0.02158 0.02170 0.02195 0.02203 Eigenvalues --- 0.02212 0.02216 0.02224 0.02238 0.02251 Eigenvalues --- 0.02265 0.02277 0.02288 0.02318 0.02469 Eigenvalues --- 0.02511 0.02696 0.02814 0.03189 0.03935 Eigenvalues --- 0.04962 0.05104 0.05292 0.05567 0.05612 Eigenvalues --- 0.05688 0.05973 0.06425 0.06522 0.06943 Eigenvalues --- 0.07671 0.08321 0.08508 0.09316 0.12362 Eigenvalues --- 0.14676 0.15296 0.15691 0.15937 0.15982 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16010 Eigenvalues --- 0.16028 0.16073 0.16133 0.16402 0.17112 Eigenvalues --- 0.17743 0.19442 0.19654 0.21974 0.22215 Eigenvalues --- 0.22800 0.22941 0.23357 0.23908 0.24005 Eigenvalues --- 0.24319 0.24750 0.24881 0.24932 0.25158 Eigenvalues --- 0.25366 0.25788 0.25863 0.26685 0.27235 Eigenvalues --- 0.28339 0.28998 0.29574 0.30687 0.31973 Eigenvalues --- 0.32523 0.32677 0.33374 0.34512 0.34535 Eigenvalues --- 0.34588 0.34636 0.34784 0.34909 0.35064 Eigenvalues --- 0.35436 0.35489 0.35541 0.35570 0.35653 Eigenvalues --- 0.35733 0.35775 0.36014 0.36068 0.36213 Eigenvalues --- 0.36428 0.40457 0.41351 0.42077 0.42679 Eigenvalues --- 0.43088 0.43584 0.44384 0.45709 0.46211 Eigenvalues --- 0.46554 0.46827 0.47465 0.47707 0.47828 Eigenvalues --- 0.48021 0.48974 0.49763 0.50126 0.52088 Eigenvalues --- 0.52605 0.53661 0.54812 0.56445 0.61201 Eigenvalues --- 0.64887 0.65506 1.28850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.55995544D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25351 0.74649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 -0.00000 0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 0.00000 0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 -0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 -0.00001 0.00001 -0.00000 -2.84318 D6 -0.75743 -0.00000 -0.00001 0.00001 -0.00000 -0.75743 D7 1.35575 -0.00000 -0.00001 0.00001 -0.00000 1.35575 D8 3.03743 0.00000 0.00001 -0.00000 0.00001 3.03744 D9 0.00983 0.00000 -0.00000 0.00000 -0.00000 0.00983 D10 -1.02795 0.00000 0.00001 -0.00001 0.00001 -1.02794 D11 1.05841 0.00000 0.00001 -0.00001 0.00001 1.05841 D12 3.12153 0.00000 0.00001 -0.00001 0.00001 3.12154 D13 1.97337 0.00000 0.00003 -0.00001 0.00002 1.97338 D14 -2.22346 0.00000 0.00003 -0.00001 0.00002 -2.22345 D15 -0.16034 0.00000 0.00003 -0.00001 0.00002 -0.16032 D16 -0.01600 -0.00000 0.00000 -0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 -0.00001 0.00000 -0.00001 -3.02902 D19 0.11912 -0.00000 -0.00001 0.00000 -0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 0.00000 3.13552 D26 0.01436 0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00001 -0.00000 0.00000 -0.92118 D31 1.25050 0.00000 0.00001 -0.00000 0.00000 1.25051 D32 -2.98703 -0.00000 0.00001 -0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00001 -0.00001 0.00000 -2.99199 D34 -0.82031 0.00000 0.00001 -0.00001 0.00000 -0.82030 D35 1.22535 0.00000 0.00001 -0.00001 0.00000 1.22535 D36 1.17484 0.00000 0.00001 -0.00001 0.00000 1.17484 D37 -2.93666 0.00000 0.00001 -0.00001 0.00000 -2.93665 D38 -0.89100 0.00000 0.00001 -0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00001 -0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00001 -0.00001 0.00000 0.06359 D50 1.14876 -0.00000 0.00001 -0.00000 0.00000 1.14876 D51 -1.99928 -0.00000 0.00001 -0.00001 0.00000 -1.99928 D52 -0.96993 0.00000 0.00001 -0.00001 0.00000 -0.96993 D53 2.16521 0.00000 0.00001 -0.00001 0.00000 2.16521 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.92999 D64 -1.22227 -0.00000 0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 -0.00000 -0.00000 -0.00000 -0.00000 -2.17096 D66 0.95996 0.00000 0.00000 -0.00000 -0.00000 0.95996 D67 -0.10475 -0.00000 -0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 0.00000 0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 -0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 -0.00000 0.00409 D89 -2.92628 -0.00000 -0.00002 -0.00001 -0.00003 -2.92631 D90 0.21694 -0.00000 -0.00002 -0.00001 -0.00003 0.21691 D91 0.22998 -0.00000 -0.00001 -0.00002 -0.00003 0.22995 D92 -2.90998 -0.00000 -0.00001 -0.00002 -0.00003 -2.91001 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02402 0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 -0.00000 -0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.781258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701263 2.596197 2 9 0 -3.549683 -0.999957 1.766491 3 9 0 -6.991854 -0.956894 -1.399017 4 8 0 -0.814833 0.236524 -1.265613 5 7 0 -2.119244 2.019136 0.700691 6 7 0 1.555788 -1.052667 0.249854 7 7 0 -1.848970 2.725770 -0.421578 8 7 0 -3.658819 3.572154 0.623484 9 7 0 8.633205 0.990230 -1.670498 10 6 0 -1.514161 -0.222352 -0.134562 11 6 0 -0.878708 -1.580827 0.288846 12 6 0 -1.367237 0.817529 1.004057 13 6 0 -2.998765 -0.433027 -0.467694 14 6 0 -0.818960 -2.561850 -0.886518 15 6 0 0.489515 -1.408362 0.897825 16 6 0 -3.943041 -0.806164 0.487318 17 6 0 -3.470917 -0.247433 -1.767012 18 6 0 2.659047 -0.984248 1.074820 19 6 0 -5.286132 -0.988490 0.208126 20 6 0 -4.810072 -0.419745 -2.100281 21 6 0 -3.203846 2.529766 1.300516 22 6 0 2.417614 -1.300345 2.383222 23 6 0 -5.695390 -0.787370 -1.100676 24 6 0 3.954101 -0.573982 0.498417 25 6 0 -2.799307 3.644592 -0.421984 26 6 0 5.152285 -0.726589 1.207331 27 6 0 3.990547 -0.017020 -0.785816 28 6 0 6.357723 -0.323913 0.655571 29 6 0 5.190587 0.387158 -1.349149 30 6 0 6.379793 0.236081 -0.627262 31 6 0 7.625998 0.652873 -1.204333 32 1 0 -1.530184 -1.997610 1.061714 33 1 0 -0.313093 1.081630 1.107595 34 1 0 -1.735286 0.429387 1.952633 35 1 0 -0.160355 -2.178880 -1.666811 36 1 0 -1.815121 -2.714655 -1.308426 37 1 0 -0.436393 -3.527057 -0.546641 38 1 0 -1.012758 1.183321 -1.366076 39 1 0 -2.758122 0.033443 -2.532433 40 1 0 -5.983029 -1.275008 0.985248 41 1 0 -5.163974 -0.273237 -3.113409 42 1 0 -3.613203 2.120656 2.212743 43 1 0 3.102531 -1.307169 3.218084 44 1 0 -2.866924 4.390555 -1.200607 45 1 0 5.152790 -1.174208 2.194881 46 1 0 3.064269 0.097144 -1.336145 47 1 0 7.280723 -0.446863 1.210485 48 1 0 5.210250 0.820053 -2.342836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599872 4.266373 6.292665 0.000000 5 N 5.073743 3.506709 6.083409 2.957286 0.000000 6 N 2.560113 5.326237 8.705753 3.094914 4.810934 7 N 5.960628 4.643394 6.400520 2.824567 1.353465 8 N 7.159252 4.714083 5.975945 4.773193 2.188177 9 N 9.348027 12.813919 15.748253 9.486697 11.058768 10 C 3.851058 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107242 6.372498 2.392319 3.829919 12 C 3.663064 2.940686 6.368647 2.407097 1.449622 13 C 5.014811 2.369916 4.133590 2.419614 2.855133 14 C 3.920865 4.115193 6.398685 2.823938 5.019502 15 C 1.745042 4.151686 7.839018 3.014538 4.311871 16 C 5.234252 1.352246 3.588348 3.734388 3.369582 17 C 6.251325 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247158 9.962957 4.362997 5.656178 19 C 6.542591 2.333214 2.343800 4.864677 4.395181 20 C 7.400048 4.108181 2.353821 4.133920 4.586299 21 C 5.942891 3.577105 5.813199 4.189434 1.340483 22 C 1.715558 6.006599 10.146989 5.111230 5.867959 23 C 7.497707 3.587463 1.341106 4.989529 4.889808 24 C 3.981610 7.622089 11.115791 5.148927 6.606867 25 C 7.097826 5.188865 6.301248 4.032961 2.089257 26 C 4.705624 8.724199 12.422810 6.530661 7.789148 27 C 4.968942 8.020942 11.039589 4.835925 6.609477 28 C 6.079611 9.992391 13.521584 7.446516 8.794935 29 C 6.287201 9.382090 12.256461 6.007889 7.765231 30 C 6.759436 10.288457 13.446924 7.222890 8.785008 31 C 8.190470 11.681330 14.707510 8.451315 10.023249 32 H 2.775270 2.360169 6.080143 3.304472 4.075730 33 H 3.334497 3.904185 7.419201 2.568670 2.075251 34 H 3.346093 2.317264 6.386458 3.352839 2.059632 35 H 4.387976 4.966383 6.945095 2.534458 5.202465 36 H 4.787573 3.924794 5.467769 3.116387 5.151487 37 H 3.827533 4.629189 7.092698 3.850283 5.928582 38 H 5.212917 4.584285 6.350685 0.972467 2.488860 39 H 6.458472 4.491685 4.493316 2.328616 3.847628 40 H 6.949002 2.570441 2.608380 5.836211 5.085391 41 H 8.352867 5.191095 2.597628 4.752813 5.391911 42 H 5.822982 3.152998 5.825067 4.845594 2.128032 43 H 2.452441 6.815678 11.105717 6.150794 6.683450 44 H 8.043872 6.190917 6.756452 4.633711 3.130111 45 H 4.439283 8.714753 12.667111 7.041143 8.081616 46 H 4.898208 7.387445 10.111408 3.882246 5.891652 47 H 6.780240 10.858764 14.518130 8.493297 9.731414 48 H 7.108251 9.845580 12.366879 6.148377 8.026353 6 7 8 9 10 6 N 0.000000 7 N 5.130281 0.000000 8 N 6.980021 2.254789 0.000000 9 N 7.612557 10.698033 12.768028 0.000000 10 C 3.203401 2.980922 4.424079 10.334335 0.000000 11 C 2.491434 4.471341 5.864658 10.046187 1.558374 12 C 3.551130 2.430203 3.603352 10.353353 1.548998 13 C 4.652180 3.361867 4.203310 11.780286 1.536037 14 C 3.034534 5.407033 6.926104 10.127947 2.553819 15 C 1.297429 4.929542 6.487641 8.869567 2.546990 16 C 5.509471 4.205447 4.389646 12.885852 2.574302 17 C 5.475757 3.644288 4.509881 12.167617 2.548415 18 C 1.379286 6.027077 7.802559 6.864831 4.411207 19 C 6.842348 5.099641 4.860056 14.184235 3.864217 20 C 6.815269 4.634698 4.967850 13.523847 3.842662 21 C 6.049118 2.199935 1.323611 12.300930 3.533927 22 C 2.314163 6.502326 7.985046 7.766142 4.791676 23 C 7.380643 5.253405 5.111340 14.449678 4.328429 24 C 2.458217 6.738723 8.669639 5.389339 5.515994 25 C 6.440688 1.321883 1.355364 11.802829 4.085030 26 C 3.736025 7.974315 9.821183 4.831787 6.818829 27 C 2.841343 6.461852 8.566277 4.832338 5.546900 28 C 4.873836 8.821034 10.747627 3.509329 7.912091 29 C 4.223940 7.475618 9.609759 3.509784 6.841079 30 C 5.069638 8.599617 10.652112 2.595178 7.922589 31 C 6.470779 9.730602 11.798737 1.159995 9.244075 32 H 3.327950 4.961058 5.978746 10.940140 2.140765 33 H 2.963724 2.720383 4.198923 9.368160 2.164691 34 H 3.990877 3.305023 3.917091 10.997601 2.197736 35 H 2.808399 5.334567 7.110491 9.347191 2.829942 36 H 4.068596 5.512338 6.830481 11.091655 2.771301 37 H 3.275026 6.411619 7.883655 10.194437 3.500352 38 H 3.769390 1.992605 4.082464 9.652697 1.934929 39 H 5.246959 3.539900 4.826339 11.463887 2.713422 40 H 7.577863 5.922485 5.387746 15.027262 4.725764 41 H 7.554749 5.218164 5.569281 13.929841 4.711396 42 H 6.375059 3.227743 2.152829 12.896974 3.924985 43 H 3.356721 7.350449 8.732445 7.730759 5.807831 44 H 7.161905 2.101102 2.150392 12.001499 4.923956 45 H 4.091006 8.430915 10.131224 5.633759 7.126048 46 H 2.472443 5.646772 7.817657 5.649995 4.744249 47 H 5.836497 9.802067 11.669218 3.492064 8.899974 48 H 4.856359 7.560131 9.748513 3.492509 7.154075 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837935 4.492073 17 C 3.567077 3.638467 1.394848 3.628315 4.912651 18 C 3.672788 4.411617 5.890163 4.293274 2.217671 19 C 4.447782 4.387819 2.448943 4.861002 5.831816 20 C 4.744646 4.798008 2.438514 4.689437 6.168601 21 C 4.829774 2.528394 3.456409 6.032856 5.414049 22 C 3.915460 4.551108 6.182000 4.770535 2.436316 23 C 5.075506 5.073314 2.792492 5.193670 6.529371 24 C 4.941022 5.523460 7.021081 5.352735 3.585955 25 C 5.612396 3.475155 4.082750 6.531270 6.171758 26 C 6.160051 6.702969 8.326554 6.588486 4.722503 27 C 5.225901 5.710164 7.008905 5.442211 4.126464 28 C 7.353929 7.816607 9.424304 7.674059 5.972486 29 C 6.587286 6.980534 8.277388 6.710091 5.511157 30 C 7.538319 7.938246 9.403750 7.727721 6.302813 31 C 8.919026 9.261877 10.705484 9.041723 7.719918 32 H 1.093368 2.820441 2.635098 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072406 35 H 2.167554 4.191487 3.541533 1.090542 2.755610 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726290 38 H 3.224477 2.424251 2.713650 3.780719 3.754850 39 H 3.754688 3.880222 2.130412 3.633859 4.938889 40 H 5.160678 5.067998 3.424296 5.641550 6.474509 41 H 5.625711 5.706006 3.422494 5.392211 7.024275 42 H 4.987967 2.864162 3.752808 6.272086 5.569136 43 H 4.950313 5.421723 7.181567 5.813783 3.495954 44 H 6.467525 4.458265 4.880726 7.254567 7.021150 45 H 6.338555 6.920681 8.607351 6.861658 4.845958 46 H 4.582931 5.062978 6.147819 4.727777 3.726463 47 H 8.289247 8.742340 10.415582 8.629916 6.866057 48 H 7.054459 7.380043 8.513184 7.064666 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796717 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512282 4.146551 6.839060 4.231708 4.779644 22 C 6.655569 7.280650 1.367525 8.010993 8.550831 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900562 7.769794 1.475712 9.254080 9.142634 25 C 4.684462 4.172292 7.311649 5.295922 4.835151 26 C 9.124128 9.134327 2.510018 10.489403 10.501572 27 C 8.073751 7.529229 2.484027 9.380217 8.907351 28 C 10.313420 10.123089 3.780479 11.671386 11.503198 29 C 9.392539 8.694766 3.763652 10.680784 10.061236 30 C 10.435012 9.928208 4.269689 11.759731 11.305440 31 C 11.782747 11.147586 5.704849 13.092449 12.514354 32 H 2.751610 3.851137 4.310072 3.981719 4.821363 33 H 4.138240 4.472318 3.619744 5.461278 5.724283 34 H 2.923682 4.160079 4.698838 4.202641 5.157659 35 H 4.564354 3.834103 4.110074 5.586233 4.990222 36 H 3.375660 3.006517 5.356524 4.162631 3.855305 37 H 4.557292 4.631801 4.321661 5.525755 5.585540 38 H 3.997459 2.872343 4.913093 5.045454 4.186702 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413525 4.633199 7.090586 4.060045 5.146679 43 H 7.572858 8.317719 2.212360 8.918020 9.575063 44 H 5.568933 4.711322 8.037564 6.063929 5.265380 45 H 9.262039 9.535399 2.740324 10.627925 10.875489 46 H 7.296807 6.558433 2.673269 8.561109 7.928199 47 H 11.252775 11.158092 4.654791 12.618397 12.535918 48 H 9.717876 8.765487 4.630823 10.952273 10.099643 21 22 23 24 25 21 C 0.000000 22 C 6.887874 0.000000 23 C 4.793423 8.844293 0.000000 24 C 7.843011 2.537890 9.783420 0.000000 25 C 2.091291 7.716077 5.337621 8.015736 0.000000 26 C 8.968693 3.031558 11.090656 1.400533 9.218987 27 C 7.911902 3.763489 9.721623 1.400282 7.722817 28 C 9.999152 4.411651 12.189206 2.421700 10.037996 29 C 9.059691 4.946478 10.951974 2.422021 8.678071 30 C 10.041088 5.207925 12.127721 2.794161 9.793670 31 C 11.273087 6.619129 13.399418 4.229344 10.874255 32 H 4.832732 4.221098 4.846602 5.693979 5.970467 33 H 3.238945 3.841587 6.110543 4.617477 3.884539 34 H 2.644526 4.519287 5.146418 5.957400 4.136241 35 H 6.343438 4.880627 5.735278 4.918603 6.513561 36 H 6.019891 5.791769 4.337519 6.413352 6.495724 37 H 6.910563 4.657006 5.955660 5.393444 7.551917 38 H 3.704658 5.656261 5.087347 5.588751 3.184482 39 H 4.595846 7.261605 3.369155 7.389787 4.182833 40 H 4.722241 8.516207 2.161390 9.973715 6.026513 41 H 5.584054 9.420635 2.144255 9.811983 5.308935 42 H 1.080325 6.935637 4.875537 8.213652 3.150650 43 H 7.626895 1.079885 9.814545 2.942673 8.520665 44 H 3.135550 8.553158 5.900942 8.605794 1.080411 45 H 9.184371 2.744553 11.344309 2.162202 9.659434 46 H 7.222112 4.025522 8.807351 2.146585 6.913871 47 H 10.899294 5.074798 13.184723 3.404352 11.000544 48 H 9.327065 5.884771 11.093230 3.404991 8.707509 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149356 8.073741 7.527824 8.391052 33 H 5.757601 4.828391 6.832252 6.066991 6.965588 34 H 7.023560 6.362668 8.230834 7.672761 8.517495 35 H 6.212406 4.762330 7.163778 5.942898 7.048847 36 H 7.669824 6.423095 8.738897 7.661778 8.736559 37 H 6.492485 5.654677 7.606935 6.901304 7.786405 38 H 6.948233 5.177894 7.789917 6.254250 7.489521 39 H 8.782826 6.971209 9.663835 8.044082 9.336607 40 H 11.151023 10.207421 12.381738 11.535246 12.558780 41 H 11.193727 9.449264 12.122594 10.524526 11.819428 42 H 9.271000 8.448552 10.383645 9.653953 10.558278 43 H 2.929453 4.299334 4.257880 5.300032 5.282873 44 H 9.812800 8.162333 10.524530 8.998485 10.153332 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279976 3.311365 0.000000 34 H 9.881801 2.593476 1.778241 0.000000 35 H 8.298193 3.058453 4.283875 4.731155 0.000000 36 H 10.024261 2.492571 4.743947 4.530550 1.775879 37 H 9.105301 2.474347 4.898132 4.856639 1.774418 38 H 8.656537 4.034875 2.572727 3.479122 3.481584 39 H 10.487015 4.307076 4.508511 4.617227 3.520237 40 H 13.918211 4.511744 6.141408 4.678047 6.461728 41 H 12.964783 5.797374 6.571421 6.157463 5.546198 42 H 11.838514 4.756464 3.632031 2.540595 6.742336 43 H 6.622785 5.156422 4.671939 5.293531 5.938729 44 H 11.138747 6.907506 4.774813 5.187907 7.120417 45 H 4.583627 6.828191 6.012227 7.076425 6.644662 46 H 4.597344 5.589877 4.283417 5.827707 3.960786 47 H 2.675814 8.947571 7.746801 9.088840 8.163845 48 H 2.675812 8.060003 6.517762 8.175827 6.188216 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815738 0.000000 39 H 3.152695 4.691584 2.393513 0.000000 40 H 4.970411 6.179287 6.022932 4.948349 0.000000 41 H 4.520320 6.286944 4.733637 2.493934 4.298068 42 H 6.245955 7.042938 4.522041 5.253981 4.318952 43 H 6.830346 5.623615 6.644748 8.319432 9.355961 44 H 7.183449 8.308053 3.708324 4.557415 6.825444 45 H 7.949712 6.655133 7.500156 9.294539 11.201778 46 H 5.631646 5.100273 4.219340 5.944359 9.440619 47 H 9.706811 8.492877 8.836175 10.724670 13.291489 48 H 7.932214 7.349032 6.309664 8.009349 11.864019 41 42 43 44 45 41 H 0.000000 42 H 6.041812 0.000000 43 H 10.463839 7.606693 0.000000 44 H 5.539513 4.166574 9.360731 0.000000 45 H 11.637237 9.364779 2.295252 10.334977 0.000000 46 H 8.426140 7.828016 4.765979 7.323306 4.294927 47 H 13.175609 11.237184 4.714644 11.497335 2.454825 48 H 10.460095 10.014899 6.315963 8.904713 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238315819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817148840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3234 564. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1630 980. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000003523 -0.000002307 2 9 0.000000391 -0.000002268 -0.000000395 3 9 -0.000000326 0.000002000 0.000000470 4 8 -0.000000214 0.000001686 0.000000672 5 7 0.000000306 -0.000000928 0.000003158 6 7 0.000000120 -0.000000379 -0.000001668 7 7 0.000000084 0.000000526 0.000004308 8 7 0.000000165 -0.000000647 0.000005677 9 7 -0.000000315 0.000001942 -0.000000576 10 6 -0.000000102 0.000000194 0.000000146 11 6 -0.000000005 -0.000000375 -0.000001770 12 6 0.000000214 -0.000001215 0.000001543 13 6 -0.000000160 0.000000672 0.000000221 14 6 -0.000000257 0.000001150 -0.000003070 15 6 0.000000114 -0.000001252 -0.000001810 16 6 0.000000028 -0.000000577 -0.000000126 17 6 -0.000000323 0.000002386 0.000000716 18 6 0.000000192 -0.000001596 -0.000001808 19 6 0.000000180 -0.000000164 0.000000144 20 6 -0.000000524 0.000002880 0.000000656 21 6 0.000000467 -0.000001716 0.000004120 22 6 0.000000510 -0.000003188 -0.000002149 23 6 -0.000000323 0.000001594 0.000000332 24 6 0.000000095 -0.000000776 -0.000001557 25 6 -0.000000085 0.000000558 0.000005577 26 6 0.000000280 -0.000001793 -0.000002003 27 6 -0.000000175 0.000000902 -0.000000831 28 6 0.000000201 -0.000001106 -0.000001724 29 6 -0.000000362 0.000001633 -0.000000602 30 6 -0.000000158 0.000000597 -0.000001010 31 6 -0.000000246 0.000001340 -0.000000788 32 1 0.000000204 -0.000001361 -0.000002196 33 1 0.000000262 -0.000001498 0.000001618 34 1 0.000000500 -0.000002568 0.000001074 35 1 -0.000000427 0.000002174 -0.000002733 36 1 -0.000000351 0.000001750 -0.000003033 37 1 -0.000000218 0.000000701 -0.000004428 38 1 -0.000000281 0.000001769 0.000001907 39 1 -0.000000612 0.000003369 0.000000778 40 1 0.000000176 -0.000001168 -0.000000202 41 1 -0.000000724 0.000004219 0.000000927 42 1 0.000000566 -0.000002859 0.000003755 43 1 0.000000698 -0.000004363 -0.000002327 44 1 -0.000000131 0.000001624 0.000006572 45 1 0.000000487 -0.000003084 -0.000002646 46 1 -0.000000283 0.000001660 -0.000000443 47 1 0.000000275 -0.000001852 -0.000002169 48 1 -0.000000504 0.000002930 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000039 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 47 DE= -2.23D-11 DEPred=-4.78D-11 R= 4.66D-01 Trust test= 4.66D-01 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00171 0.00320 0.00363 0.00500 0.00588 Eigenvalues --- 0.00840 0.00934 0.01167 0.01424 0.01495 Eigenvalues --- 0.01715 0.01855 0.01948 0.02095 0.02101 Eigenvalues --- 0.02148 0.02158 0.02172 0.02195 0.02202 Eigenvalues --- 0.02214 0.02216 0.02223 0.02230 0.02251 Eigenvalues --- 0.02264 0.02277 0.02288 0.02315 0.02467 Eigenvalues --- 0.02511 0.02697 0.02750 0.03280 0.03908 Eigenvalues --- 0.04936 0.05109 0.05315 0.05566 0.05612 Eigenvalues --- 0.05691 0.06001 0.06414 0.06550 0.06949 Eigenvalues --- 0.07621 0.08342 0.08411 0.09323 0.12401 Eigenvalues --- 0.14621 0.15171 0.15569 0.15944 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16030 0.16082 0.16147 0.16402 0.17110 Eigenvalues --- 0.17566 0.19391 0.20021 0.21952 0.22261 Eigenvalues --- 0.22778 0.22999 0.23331 0.23894 0.24021 Eigenvalues --- 0.24241 0.24739 0.24769 0.24992 0.25101 Eigenvalues --- 0.25329 0.25799 0.25957 0.26528 0.27311 Eigenvalues --- 0.28284 0.29105 0.29571 0.30423 0.31932 Eigenvalues --- 0.32442 0.32861 0.33671 0.34513 0.34524 Eigenvalues --- 0.34573 0.34626 0.34710 0.34880 0.35043 Eigenvalues --- 0.35432 0.35489 0.35531 0.35572 0.35651 Eigenvalues --- 0.35731 0.35755 0.36012 0.36060 0.36225 Eigenvalues --- 0.36457 0.40340 0.41418 0.42033 0.42660 Eigenvalues --- 0.43046 0.43543 0.44191 0.45719 0.46297 Eigenvalues --- 0.46555 0.46845 0.47492 0.47701 0.47855 Eigenvalues --- 0.47962 0.48939 0.49780 0.50270 0.51890 Eigenvalues --- 0.52583 0.53632 0.54980 0.56398 0.61022 Eigenvalues --- 0.64780 0.65494 1.28636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.58466206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75722 0.24278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00000 -0.00000 -2.84319 D6 -0.75743 0.00000 0.00000 -0.00000 -0.00000 -0.75744 D7 1.35575 0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 -0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 -0.00000 -0.00000 0.00001 0.00000 -1.02794 D11 1.05841 -0.00000 -0.00000 0.00001 0.00000 1.05842 D12 3.12154 -0.00000 -0.00000 0.00001 0.00000 3.12154 D13 1.97338 -0.00000 -0.00000 0.00001 0.00001 1.97339 D14 -2.22345 -0.00000 -0.00000 0.00001 0.00001 -2.22344 D15 -0.16032 -0.00000 -0.00000 0.00001 0.00001 -0.16032 D16 -0.01599 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11910 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 -0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 0.00000 0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 0.00000 0.00000 1.25051 D32 -2.98703 -0.00000 -0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 -0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 -0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 -0.00000 0.00000 0.00000 1.17485 D37 -2.93665 -0.00000 -0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 -0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 -0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 -0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 0.00000 0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 0.00000 0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 0.00000 0.00000 0.06359 D50 1.14876 0.00000 -0.00000 0.00000 0.00000 1.14877 D51 -1.99928 0.00000 -0.00000 0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 -0.00000 0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 -0.00000 0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00000 -1.22227 D65 -2.17096 0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95996 -0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10475 0.00000 0.00000 0.00000 0.00000 -0.10475 D68 3.02617 -0.00000 0.00000 0.00000 0.00000 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92631 0.00000 0.00001 0.00000 0.00001 -2.92630 D90 0.21691 0.00000 0.00001 0.00000 0.00001 0.21692 D91 0.22995 0.00000 0.00001 0.00001 0.00001 0.22996 D92 -2.91001 0.00000 0.00001 0.00001 0.00001 -2.91000 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.926004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701271 2.596195 2 9 0 -3.549680 -0.999947 1.766494 3 9 0 -6.991858 -0.956894 -1.399006 4 8 0 -0.814834 0.236518 -1.265619 5 7 0 -2.119238 2.019136 0.700683 6 7 0 1.555786 -1.052669 0.249853 7 7 0 -1.848971 2.725764 -0.421591 8 7 0 -3.658809 3.572159 0.623481 9 7 0 8.633203 0.990244 -1.670488 10 6 0 -1.514160 -0.222354 -0.134566 11 6 0 -0.878709 -1.580830 0.288844 12 6 0 -1.367231 0.817530 1.004050 13 6 0 -2.998766 -0.433027 -0.467694 14 6 0 -0.818961 -2.561854 -0.886519 15 6 0 0.489514 -1.408366 0.897823 16 6 0 -3.943040 -0.806159 0.487322 17 6 0 -3.470920 -0.247440 -1.767012 18 6 0 2.659045 -0.984252 1.074820 19 6 0 -5.286132 -0.988484 0.208134 20 6 0 -4.810076 -0.419751 -2.100278 21 6 0 -3.203834 2.529772 1.300515 22 6 0 2.417612 -1.300350 2.383222 23 6 0 -5.695392 -0.787370 -1.100669 24 6 0 3.954099 -0.573982 0.498418 25 6 0 -2.799305 3.644589 -0.421994 26 6 0 5.152285 -0.726602 1.207327 27 6 0 3.990544 -0.017004 -0.785807 28 6 0 6.357723 -0.323923 0.655570 29 6 0 5.190583 0.387177 -1.349139 30 6 0 6.379791 0.236088 -0.627256 31 6 0 7.625995 0.652884 -1.204325 32 1 0 -1.530186 -1.997611 1.061712 33 1 0 -0.313087 1.081630 1.107584 34 1 0 -1.735277 0.429390 1.952628 35 1 0 -0.160355 -2.178885 -1.666811 36 1 0 -1.815122 -2.714658 -1.308428 37 1 0 -0.436396 -3.527061 -0.546640 38 1 0 -1.012761 1.183314 -1.366086 39 1 0 -2.758127 0.033430 -2.532437 40 1 0 -5.983028 -1.274997 0.985259 41 1 0 -5.163979 -0.273248 -3.113405 42 1 0 -3.613185 2.120667 2.212746 43 1 0 3.102529 -1.307174 3.218083 44 1 0 -2.866926 4.390549 -1.200620 45 1 0 5.152790 -1.174235 2.194871 46 1 0 3.064265 0.097170 -1.336132 47 1 0 7.280724 -0.446883 1.210479 48 1 0 5.210246 0.820086 -2.342820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755388 4.676627 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073747 3.506705 6.083410 2.957286 0.000000 6 N 2.560113 5.326234 8.705753 3.094915 4.810929 7 N 5.960635 4.643388 6.400515 2.824565 1.353465 8 N 7.159254 4.714078 5.975951 4.773195 2.188177 9 N 9.348027 12.813912 15.748256 9.486697 11.058755 10 C 3.851061 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107243 6.372497 2.392319 3.829919 12 C 3.663068 2.940684 6.368648 2.407097 1.449622 13 C 5.014810 2.369915 4.133590 2.419615 2.855132 14 C 3.920863 4.115198 6.398687 2.823937 5.019502 15 C 1.745041 4.151684 7.839016 3.014540 4.311870 16 C 5.234250 1.352246 3.588348 3.734388 3.369580 17 C 6.251325 3.613604 3.610506 2.745980 3.613022 18 C 2.534341 6.247153 9.962956 4.362999 5.656174 19 C 6.542588 2.333214 2.343800 4.864678 4.395180 20 C 7.400046 4.108181 2.353821 4.133922 4.586302 21 C 5.942891 3.577102 5.813207 4.189436 1.340483 22 C 1.715558 6.006594 10.146986 5.111233 5.867958 23 C 7.497705 3.587464 1.341106 4.989530 4.889808 24 C 3.981609 7.622084 11.115791 5.148928 6.606860 25 C 7.097831 5.188858 6.301245 4.032961 2.089256 26 C 4.705625 8.724195 12.422810 6.530664 7.789147 27 C 4.968941 8.020935 11.039590 4.835923 6.609459 28 C 6.079611 9.992386 13.521584 7.446518 8.794932 29 C 6.287201 9.382082 12.256463 6.007887 7.765213 30 C 6.759435 10.288450 13.446925 7.222889 8.784997 31 C 8.190470 11.681324 14.707512 8.451314 10.023236 32 H 2.775270 2.360171 6.080139 3.304471 4.075731 33 H 3.334504 3.904184 7.419201 2.568668 2.075251 34 H 3.346093 2.317262 6.386460 3.352839 2.059632 35 H 4.387974 4.966388 6.945100 2.534457 5.202465 36 H 4.787571 3.924802 5.467772 3.116385 5.151488 37 H 3.827529 4.629194 7.092698 3.850282 5.928581 38 H 5.212924 4.584283 6.350683 0.972467 2.488860 39 H 6.458473 4.491685 4.493316 2.328617 3.847632 40 H 6.948998 2.570441 2.608380 5.836212 5.085388 41 H 8.352866 5.191095 2.597629 4.752814 5.391915 42 H 5.822979 3.152999 5.825080 4.845597 2.128032 43 H 2.452441 6.815672 11.105713 6.150797 6.683449 44 H 8.043878 6.190910 6.756446 4.633711 3.130110 45 H 4.439283 8.714750 12.667110 7.041147 8.081622 46 H 4.898207 7.387436 10.111410 3.882241 5.891627 47 H 6.780241 10.858760 14.518130 8.493300 9.731414 48 H 7.108250 9.845571 12.366882 6.148373 8.026329 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.980017 2.254789 0.000000 9 N 7.612557 10.698025 12.768012 0.000000 10 C 3.203400 2.980920 4.424080 10.334332 0.000000 11 C 2.491434 4.471339 5.864659 10.046187 1.558374 12 C 3.551125 2.430203 3.603352 10.353341 1.548998 13 C 4.652179 3.361862 4.203313 11.780285 1.536037 14 C 3.034535 5.407031 6.926106 10.127952 2.553819 15 C 1.297429 4.929543 6.487640 8.869567 2.546990 16 C 5.509470 4.205441 4.389646 12.885849 2.574302 17 C 5.475757 3.644286 4.509888 12.167620 2.548415 18 C 1.379286 6.027078 7.802555 6.864831 4.411206 19 C 6.842347 5.099634 4.860057 14.184233 3.864217 20 C 6.815270 4.634695 4.967859 13.523852 3.842662 21 C 6.049112 2.199935 1.323611 12.300912 3.533929 22 C 2.314163 6.502330 7.985044 7.766141 4.791676 23 C 7.380643 5.253400 5.111346 14.449680 4.328429 24 C 2.458217 6.738721 8.669631 5.389338 5.515992 25 C 6.440686 1.321883 1.355364 11.802819 4.085029 26 C 3.736024 7.974321 9.821181 4.831787 6.818829 27 C 2.841345 6.461839 8.566258 4.832338 5.546896 28 C 4.873835 8.821036 10.747623 3.509328 7.912090 29 C 4.223941 7.475604 9.609738 3.509784 6.841074 30 C 5.069638 8.599611 10.652099 2.595178 7.922586 31 C 6.470779 9.730595 11.798722 1.159995 9.244072 32 H 3.327951 4.961057 5.978747 10.940140 2.140765 33 H 2.963717 2.720385 4.198922 9.368145 2.164691 34 H 3.990870 3.305023 3.917091 10.997587 2.197736 35 H 2.808400 5.334565 7.110494 9.347195 2.829943 36 H 4.068596 5.512334 6.830485 11.091659 2.771301 37 H 3.275028 6.411617 7.883657 10.194445 3.500352 38 H 3.769392 1.992604 4.082466 9.652697 1.934928 39 H 5.246960 3.539900 4.826349 11.463893 2.713423 40 H 7.577861 5.922478 5.387745 15.027259 4.725764 41 H 7.554750 5.218163 5.569292 13.929848 4.711396 42 H 6.375051 3.227743 2.152829 12.896953 3.924988 43 H 3.356721 7.350454 8.732442 7.730757 5.807832 44 H 7.161904 2.101101 2.150392 12.001492 4.923954 45 H 4.091004 8.430927 10.131229 5.633759 7.126050 46 H 2.472445 5.646749 7.817631 5.649995 4.744242 47 H 5.836496 9.802074 11.669217 3.492063 8.899974 48 H 4.856360 7.560110 9.748486 3.492509 7.154069 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837939 4.492071 17 C 3.567075 3.638468 1.394848 3.628315 4.912650 18 C 3.672788 4.411612 5.890163 4.293274 2.217671 19 C 4.447782 4.387819 2.448943 4.861006 5.831815 20 C 4.744644 4.798009 2.438514 4.689437 6.168600 21 C 4.829775 2.528393 3.456413 6.032859 5.414047 22 C 3.915460 4.551106 6.181999 4.770534 2.436316 23 C 5.075506 5.073315 2.792492 5.193673 6.529370 24 C 4.941022 5.523452 7.021080 5.352736 3.585955 25 C 5.612395 3.475155 4.082747 6.531269 6.171758 26 C 6.160050 6.702966 8.326554 6.588484 4.722502 27 C 5.225902 5.710148 7.008903 5.442218 4.126465 28 C 7.353928 7.816602 9.424304 7.674058 5.972485 29 C 6.587287 6.980518 8.277386 6.710098 5.511158 30 C 7.538319 7.938236 9.403749 7.727724 6.302813 31 C 8.919026 9.261865 10.705483 9.041726 7.719918 32 H 1.093368 2.820442 2.635096 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184175 2.624547 34 H 2.746429 1.088995 2.863237 4.224681 3.072402 35 H 2.167554 4.191486 3.541536 1.090542 2.755609 36 H 2.171109 4.245529 2.704383 1.092563 3.447506 37 H 2.163675 4.706014 4.018086 1.092474 2.726289 38 H 3.224477 2.424251 2.713648 3.780718 3.754853 39 H 3.754686 3.880224 2.130412 3.633856 4.938889 40 H 5.160678 5.067998 3.424296 5.641555 6.474507 41 H 5.625709 5.706008 3.422495 5.392209 7.024275 42 H 4.987969 2.864161 3.752815 6.272091 5.569132 43 H 4.950313 5.421722 7.181566 5.813782 3.495954 44 H 6.467524 4.458264 4.880722 7.254565 7.021151 45 H 6.338553 6.920684 8.607352 6.861652 4.845957 46 H 4.582933 5.062957 6.147815 4.727790 3.726464 47 H 8.289246 8.742338 10.415582 8.629913 6.866056 48 H 7.054461 7.380023 8.513181 7.064677 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796718 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512284 4.146560 6.839053 4.231712 4.779653 22 C 6.655566 7.280650 1.367525 8.010989 8.550830 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769795 1.475712 9.254078 9.142635 25 C 4.684457 4.172293 7.311648 5.295916 4.835152 26 C 9.124126 9.134328 2.510017 10.489401 10.501574 27 C 8.073747 7.529230 2.484027 9.380214 8.907354 28 C 10.313418 10.123091 3.780479 11.671384 11.503200 29 C 9.392535 8.694768 3.763652 10.680782 10.061239 30 C 10.435009 9.928210 4.269689 11.759728 11.305443 31 C 11.782744 11.147588 5.704849 13.092447 12.514358 32 H 2.751608 3.851133 4.310072 3.981716 4.821359 33 H 4.138240 4.472319 3.619739 5.461278 5.724284 34 H 2.923683 4.160081 4.698829 4.202642 5.157662 35 H 4.564359 3.834105 4.110074 5.586239 4.990226 36 H 3.375666 3.006515 5.356524 4.162637 3.855305 37 H 4.557296 4.631799 4.321663 5.525758 5.585539 38 H 3.997457 2.872342 4.913097 5.045452 4.186701 39 H 3.350802 1.082976 6.587391 3.865986 2.145374 40 H 2.151581 3.865431 8.647426 1.082440 3.409956 41 H 3.839260 2.163305 8.902048 3.399868 1.083115 42 H 3.413532 4.633210 7.090576 4.060054 5.146692 43 H 7.572855 8.317719 2.212360 8.918016 9.575062 44 H 5.568926 4.711321 8.037565 6.063921 5.265378 45 H 9.262038 9.535400 2.740324 10.627922 10.875489 46 H 7.296802 6.558434 2.673268 8.561106 7.928201 47 H 11.252774 11.158095 4.654791 12.618395 12.535920 48 H 9.717871 8.765489 4.630823 10.952271 10.099647 21 22 23 24 25 21 C 0.000000 22 C 6.887869 0.000000 23 C 4.793430 8.844291 0.000000 24 C 7.843000 2.537890 9.783420 0.000000 25 C 2.091290 7.716080 5.337619 8.015733 0.000000 26 C 8.968689 3.031559 11.090656 1.400533 9.218991 27 C 7.911882 3.763487 9.721623 1.400282 7.722802 28 C 9.999145 4.411651 12.189206 2.421700 10.037998 29 C 9.059669 4.946476 10.951975 2.422021 8.678055 30 C 10.041073 5.207924 12.127722 2.794161 9.793662 31 C 11.273071 6.619129 13.399419 4.229344 10.874246 32 H 4.832734 4.221098 4.846599 5.693979 5.970466 33 H 3.238943 3.841588 6.110544 4.617468 3.884540 34 H 2.644525 4.519281 5.146420 5.957389 4.136241 35 H 6.343441 4.880626 5.735283 4.918604 6.513561 36 H 6.019896 5.791769 4.337522 6.413354 6.495722 37 H 6.910566 4.657005 5.955661 5.393447 7.551916 38 H 3.704660 5.656267 5.087345 5.588753 3.184482 39 H 4.595856 7.261607 3.369154 7.389791 4.182837 40 H 4.722243 8.516202 2.161390 9.973712 6.026506 41 H 5.584065 9.420635 2.144255 9.811986 5.308938 42 H 1.080325 6.935628 4.875549 8.213638 3.150650 43 H 7.626889 1.079885 9.814542 2.942672 8.520667 44 H 3.135550 8.553163 5.900937 8.605794 1.080411 45 H 9.184373 2.744555 11.344308 2.162202 9.659445 46 H 7.222085 4.025520 8.807352 2.146585 6.913847 47 H 10.899290 5.074799 13.184723 3.404352 11.000550 48 H 9.327038 5.884770 11.093232 3.404991 8.707485 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149357 8.073741 7.527825 8.391052 33 H 5.757599 4.828371 6.832247 6.066971 6.965574 34 H 7.023554 6.362651 8.230826 7.672743 8.517482 35 H 6.212403 4.762338 7.163776 5.942906 7.048850 36 H 7.669821 6.423102 8.738896 7.661785 8.736561 37 H 6.492482 5.654689 7.606935 6.901316 7.786411 38 H 6.948239 5.177890 7.789922 6.254246 7.489521 39 H 8.782830 6.971213 9.663840 8.044086 9.336612 40 H 11.151020 10.207417 12.381736 11.535243 12.558777 41 H 11.193729 9.449268 12.122597 10.524531 11.819433 42 H 9.270991 8.448530 10.383632 9.653929 10.558258 43 H 2.929454 4.299332 4.257880 5.300030 5.282872 44 H 9.812807 8.162321 10.524534 8.998471 10.153328 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279962 3.311367 0.000000 34 H 9.881787 2.593478 1.778241 0.000000 35 H 8.298196 3.058453 4.283871 4.731154 0.000000 36 H 10.024264 2.492571 4.743946 4.530552 1.775879 37 H 9.105308 2.474347 4.898132 4.856639 1.774418 38 H 8.656536 4.034875 2.572727 3.479123 3.481583 39 H 10.487020 4.307072 4.508513 4.617230 3.520236 40 H 13.918208 4.511743 6.141407 4.678047 6.461734 41 H 12.964789 5.797369 6.571423 6.157466 5.546201 42 H 11.838494 4.756467 3.632028 2.540594 6.742340 43 H 6.622784 5.156422 4.671940 5.293525 5.938728 44 H 11.138741 6.907503 4.774814 5.187907 7.120416 45 H 4.583627 6.828189 6.012232 7.076424 6.644654 46 H 4.597344 5.589878 4.283388 5.827685 3.960802 47 H 2.675813 8.947570 7.746799 9.088834 8.163840 48 H 2.675813 8.060004 6.517737 8.175806 6.188228 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980113 4.815737 0.000000 39 H 3.152688 4.691580 2.393514 0.000000 40 H 4.970419 6.179291 6.022929 4.948348 0.000000 41 H 4.520317 6.286941 4.733637 2.493933 4.298068 42 H 6.245964 7.042942 4.522043 5.253993 4.318960 43 H 6.830345 5.623614 6.644754 8.319434 9.355955 44 H 7.183445 8.308051 3.708323 4.557417 6.825436 45 H 7.949706 6.655124 7.500165 9.294542 11.201775 46 H 5.631657 5.100292 4.219330 5.944363 9.440615 47 H 9.706808 8.492874 8.836182 10.724674 13.291486 48 H 7.932224 7.349048 6.309655 8.009353 11.864015 41 42 43 44 45 41 H 0.000000 42 H 6.041827 0.000000 43 H 10.463838 7.606682 0.000000 44 H 5.539513 4.166573 9.360736 0.000000 45 H 11.637238 9.364776 2.295257 10.334991 0.000000 46 H 8.426145 7.827989 4.765976 7.323284 4.294927 47 H 13.175612 11.237175 4.714646 11.497345 2.454826 48 H 10.460102 10.014870 6.315960 8.904691 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240286463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819119495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2285 2029. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000523 -0.000003397 -0.000002301 2 9 0.000000375 -0.000002279 -0.000000382 3 9 -0.000000345 0.000002008 0.000000459 4 8 -0.000000309 0.000001588 0.000000564 5 7 0.000000223 -0.000000844 0.000003370 6 7 -0.000000019 -0.000000396 -0.000001620 7 7 -0.000000003 0.000000673 0.000004154 8 7 0.000000163 -0.000000866 0.000005592 9 7 -0.000000294 0.000001937 -0.000000618 10 6 0.000000014 0.000000181 0.000000190 11 6 0.000000056 -0.000000408 -0.000001746 12 6 0.000000280 -0.000001336 0.000001516 13 6 -0.000000076 0.000000642 0.000000192 14 6 -0.000000272 0.000001155 -0.000003087 15 6 0.000000210 -0.000001257 -0.000001868 16 6 0.000000117 -0.000000574 0.000000010 17 6 -0.000000438 0.000002416 0.000000556 18 6 0.000000209 -0.000001490 -0.000001803 19 6 -0.000000014 -0.000000186 0.000000003 20 6 -0.000000478 0.000002887 0.000000678 21 6 0.000000321 -0.000001717 0.000004161 22 6 0.000000529 -0.000003312 -0.000002130 23 6 -0.000000244 0.000001567 0.000000404 24 6 0.000000114 -0.000000797 -0.000001533 25 6 0.000000120 0.000000686 0.000005621 26 6 0.000000322 -0.000001736 -0.000002010 27 6 -0.000000154 0.000000899 -0.000000892 28 6 0.000000136 -0.000000997 -0.000001876 29 6 -0.000000139 0.000001543 -0.000000515 30 6 -0.000000045 0.000000651 -0.000001119 31 6 -0.000000521 0.000001254 -0.000000615 32 1 0.000000205 -0.000001387 -0.000002158 33 1 0.000000305 -0.000001500 0.000001623 34 1 0.000000457 -0.000002557 0.000001090 35 1 -0.000000442 0.000002169 -0.000002717 36 1 -0.000000379 0.000001742 -0.000003052 37 1 -0.000000221 0.000000703 -0.000004438 38 1 -0.000000281 0.000001819 0.000001915 39 1 -0.000000541 0.000003428 0.000000812 40 1 0.000000209 -0.000001184 -0.000000182 41 1 -0.000000718 0.000004235 0.000000957 42 1 0.000000562 -0.000002859 0.000003723 43 1 0.000000731 -0.000004376 -0.000002318 44 1 -0.000000138 0.000001647 0.000006583 45 1 0.000000466 -0.000003039 -0.000002585 46 1 -0.000000306 0.000001608 -0.000000478 47 1 0.000000249 -0.000001803 -0.000002126 48 1 -0.000000521 0.000002859 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006583 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000080 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 48 DE= 3.00D-11 DEPred=-2.93D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00315 0.00325 0.00558 0.00648 Eigenvalues --- 0.00867 0.00921 0.01229 0.01429 0.01500 Eigenvalues --- 0.01705 0.01846 0.01950 0.02089 0.02102 Eigenvalues --- 0.02150 0.02160 0.02170 0.02195 0.02203 Eigenvalues --- 0.02212 0.02216 0.02220 0.02236 0.02254 Eigenvalues --- 0.02263 0.02278 0.02289 0.02315 0.02469 Eigenvalues --- 0.02511 0.02678 0.02717 0.03206 0.03909 Eigenvalues --- 0.04937 0.05184 0.05286 0.05563 0.05612 Eigenvalues --- 0.05690 0.05967 0.06414 0.06519 0.06988 Eigenvalues --- 0.07619 0.08317 0.08508 0.09318 0.12445 Eigenvalues --- 0.14610 0.15283 0.15693 0.15942 0.15987 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16011 Eigenvalues --- 0.16029 0.16080 0.16154 0.16402 0.17090 Eigenvalues --- 0.17550 0.19408 0.19821 0.21973 0.22220 Eigenvalues --- 0.22810 0.22911 0.23331 0.23903 0.24023 Eigenvalues --- 0.24276 0.24728 0.24815 0.24988 0.25171 Eigenvalues --- 0.25391 0.25827 0.25971 0.26563 0.27255 Eigenvalues --- 0.28369 0.29020 0.29563 0.30519 0.31914 Eigenvalues --- 0.32493 0.32885 0.33586 0.34513 0.34527 Eigenvalues --- 0.34581 0.34644 0.34773 0.34896 0.35051 Eigenvalues --- 0.35454 0.35489 0.35536 0.35575 0.35652 Eigenvalues --- 0.35730 0.35769 0.36016 0.36067 0.36230 Eigenvalues --- 0.36471 0.40236 0.41337 0.42044 0.42661 Eigenvalues --- 0.43006 0.43564 0.44302 0.45728 0.46419 Eigenvalues --- 0.46567 0.46845 0.47513 0.47719 0.47868 Eigenvalues --- 0.47988 0.48940 0.49786 0.50192 0.51981 Eigenvalues --- 0.52575 0.53645 0.54927 0.56431 0.61147 Eigenvalues --- 0.64989 0.65436 1.28705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.84174465D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22357 0.77643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 0.00000 -0.00000 0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 -0.00000 1.90017 A34 1.89798 0.00000 -0.00000 0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13893 0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00000 0.00000 0.00001 -2.84318 D6 -0.75744 -0.00000 0.00000 0.00000 0.00001 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00001 1.35576 D8 3.03744 0.00000 -0.00000 -0.00001 -0.00001 3.03743 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00001 -0.00001 -1.02795 D11 1.05842 -0.00000 -0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00001 -0.00001 3.12153 D13 1.97339 -0.00000 -0.00000 -0.00002 -0.00002 1.97336 D14 -2.22344 -0.00000 -0.00000 -0.00002 -0.00002 -2.22346 D15 -0.16032 -0.00000 -0.00000 -0.00002 -0.00002 -0.16034 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11910 -0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 -0.00000 -0.00000 -0.00001 -0.00001 1.25050 D32 -2.98702 -0.00000 -0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 -0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00001 -0.00001 1.22534 D36 1.17485 -0.00000 -0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 -0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00001 -3.07156 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00001 0.06358 D50 1.14877 -0.00000 -0.00000 -0.00000 -0.00001 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00001 -1.99929 D52 -0.96993 0.00000 -0.00000 -0.00000 -0.00001 -0.96994 D53 2.16521 0.00000 -0.00000 -0.00000 -0.00001 2.16520 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.92999 D64 -1.22227 -0.00000 -0.00000 -0.00000 -0.00001 -1.22227 D65 -2.17095 -0.00000 -0.00000 -0.00000 -0.00000 -2.17096 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00001 0.95996 D67 -0.10475 -0.00000 -0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92630 -0.00000 -0.00001 0.00001 -0.00000 -2.92630 D90 0.21692 -0.00000 -0.00001 0.00001 -0.00000 0.21692 D91 0.22996 -0.00000 -0.00001 0.00001 -0.00000 0.22996 D92 -2.91000 -0.00000 -0.00001 0.00001 -0.00000 -2.91000 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.630415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701254 2.596204 2 9 0 -3.549687 -0.999965 1.766488 3 9 0 -6.991849 -0.956900 -1.399029 4 8 0 -0.814829 0.236530 -1.265603 5 7 0 -2.119249 2.019138 0.700696 6 7 0 1.555789 -1.052663 0.249858 7 7 0 -1.848965 2.725777 -0.421567 8 7 0 -3.658836 3.572145 0.623471 9 7 0 8.633206 0.990216 -1.670512 10 6 0 -1.514161 -0.222348 -0.134555 11 6 0 -0.878707 -1.580823 0.288854 12 6 0 -1.367243 0.817532 1.004065 13 6 0 -2.998764 -0.433025 -0.467692 14 6 0 -0.818958 -2.561847 -0.886509 15 6 0 0.489517 -1.408356 0.897831 16 6 0 -3.943042 -0.806169 0.487315 17 6 0 -3.470912 -0.247428 -1.767011 18 6 0 2.659049 -0.984244 1.074822 19 6 0 -5.286131 -0.988497 0.208119 20 6 0 -4.810066 -0.419741 -2.100285 21 6 0 -3.203864 2.529758 1.300507 22 6 0 2.417618 -1.300337 2.383226 23 6 0 -5.695386 -0.787373 -1.100684 24 6 0 3.954103 -0.573981 0.498416 25 6 0 -2.799310 3.644592 -0.421985 26 6 0 5.152290 -0.726598 1.207324 27 6 0 3.990547 -0.017012 -0.785814 28 6 0 6.357727 -0.323926 0.655561 29 6 0 5.190586 0.387162 -1.349150 30 6 0 6.379795 0.236074 -0.627269 31 6 0 7.625999 0.652862 -1.204343 32 1 0 -1.530182 -1.997605 1.061723 33 1 0 -0.313100 1.081635 1.107608 34 1 0 -1.735295 0.429389 1.952639 35 1 0 -0.160355 -2.178877 -1.666803 36 1 0 -1.815120 -2.714654 -1.308416 37 1 0 -0.436391 -3.527053 -0.546630 38 1 0 -1.012753 1.183327 -1.366065 39 1 0 -2.758116 0.033452 -2.532430 40 1 0 -5.983030 -1.275020 0.985238 41 1 0 -5.163965 -0.273231 -3.113413 42 1 0 -3.613231 2.120642 2.212726 43 1 0 3.102536 -1.307159 3.218086 44 1 0 -2.866920 4.390557 -1.200606 45 1 0 5.152796 -1.174224 2.194872 46 1 0 3.064267 0.097159 -1.336138 47 1 0 7.280729 -0.446884 1.210470 48 1 0 5.210248 0.820062 -2.342835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447625 0.000000 3 F 8.755397 4.676627 0.000000 4 O 4.599868 4.266373 6.292666 0.000000 5 N 5.073743 3.506715 6.083410 2.957285 0.000000 6 N 2.560113 5.326239 8.705751 3.094910 4.810938 7 N 5.960624 4.643403 6.400531 2.824568 1.353465 8 N 7.159256 4.714084 5.975929 4.773186 2.188177 9 N 9.348027 12.813925 15.748248 9.486694 11.058780 10 C 3.851058 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107238 6.372498 2.392318 3.829919 12 C 3.663065 2.940688 6.368647 2.407098 1.449622 13 C 5.014813 2.369915 4.133590 2.419615 2.855133 14 C 3.920865 4.115184 6.398680 2.823941 5.019502 15 C 1.745042 4.151688 7.839019 3.014534 4.311872 16 C 5.234257 1.352246 3.588348 3.734388 3.369586 17 C 6.251328 3.613604 3.610506 2.745979 3.613018 18 C 2.534341 6.247163 9.962957 4.362993 5.656183 19 C 6.542597 2.333214 2.343800 4.864678 4.395184 20 C 7.400051 4.108181 2.353821 4.133921 4.586298 21 C 5.942897 3.577104 5.813183 4.189427 1.340483 22 C 1.715558 6.006605 10.146993 5.111225 5.867962 23 C 7.497712 3.587463 1.341106 4.989530 4.889809 24 C 3.981609 7.622094 11.115790 5.148923 6.606874 25 C 7.097825 5.188872 6.301248 4.032957 2.089257 26 C 4.705625 8.724207 12.422810 6.530658 7.789160 27 C 4.968941 8.020945 11.039585 4.835920 6.609480 28 C 6.079612 9.992399 13.521582 7.446513 8.794949 29 C 6.287201 9.382094 12.256456 6.007885 7.765237 30 C 6.759435 10.288463 13.446920 7.222886 8.785019 31 C 8.190470 11.681336 14.707505 8.451311 10.023260 32 H 2.775271 2.360165 6.080146 3.304472 4.075729 33 H 3.334493 3.904187 7.419201 2.568670 2.075251 34 H 3.346098 2.317266 6.386457 3.352840 2.059632 35 H 4.387975 4.966376 6.945087 2.534460 5.202466 36 H 4.787573 3.924782 5.467762 3.116392 5.151487 37 H 3.827533 4.629179 7.092694 3.850285 5.928581 38 H 5.212912 4.584287 6.350689 0.972467 2.488859 39 H 6.458473 4.491685 4.493316 2.328617 3.847623 40 H 6.949009 2.570441 2.608380 5.836212 5.085395 41 H 8.352871 5.191095 2.597629 4.752814 5.391909 42 H 5.822992 3.152992 5.825041 4.845586 2.128032 43 H 2.452441 6.815686 11.105721 6.150788 6.683453 44 H 8.043868 6.190925 6.756457 4.633707 3.130111 45 H 4.439283 8.714762 12.667113 7.041140 8.081631 46 H 4.898207 7.387446 10.111403 3.882240 5.891650 47 H 6.780241 10.858773 14.518129 8.493295 9.731430 48 H 7.108250 9.845582 12.366872 6.148373 8.026356 6 7 8 9 10 6 N 0.000000 7 N 5.130280 0.000000 8 N 6.980025 2.254789 0.000000 9 N 7.612556 10.698035 12.768047 0.000000 10 C 3.203402 2.980925 4.424072 10.334337 0.000000 11 C 2.491434 4.471342 5.864653 10.046186 1.558374 12 C 3.551137 2.430202 3.603351 10.353365 1.548998 13 C 4.652180 3.361874 4.203299 11.780285 1.536037 14 C 3.034532 5.407037 6.926095 10.127943 2.553819 15 C 1.297429 4.929540 6.487641 8.869566 2.546990 16 C 5.509472 4.205457 4.389640 12.885854 2.574302 17 C 5.475755 3.644294 4.509862 12.167611 2.548415 18 C 1.379286 6.027075 7.802568 6.864831 4.411208 19 C 6.842348 5.099652 4.860048 14.184235 3.864217 20 C 6.815267 4.634706 4.967830 13.523841 3.842662 21 C 6.049124 2.199935 1.323611 12.300951 3.533920 22 C 2.314163 6.502322 7.985055 7.766142 4.791676 23 C 7.380641 5.253415 5.111325 14.449674 4.328429 24 C 2.458217 6.738722 8.669650 5.389338 5.515995 25 C 6.440687 1.321883 1.355364 11.802837 4.085028 26 C 3.736025 7.974318 9.821202 4.831787 6.818832 27 C 2.841344 6.461847 8.566282 4.832338 5.546900 28 C 4.873835 8.821037 10.747648 3.509329 7.912093 29 C 4.223940 7.475615 9.609767 3.509784 6.841079 30 C 5.069638 8.599618 10.652127 2.595178 7.922591 31 C 6.470778 9.730604 11.798755 1.159995 9.244077 32 H 3.327951 4.961059 5.978741 10.940139 2.140765 33 H 2.963732 2.720380 4.198926 9.368175 2.164691 34 H 3.990886 3.305023 3.917092 10.997617 2.197736 35 H 2.808397 5.334571 7.110483 9.347186 2.829943 36 H 4.068594 5.512344 6.830469 11.091650 2.771301 37 H 3.275023 6.411622 7.883648 10.194431 3.500352 38 H 3.769385 1.992606 4.082457 9.652695 1.934929 39 H 5.246956 3.539902 4.826318 11.463880 2.713423 40 H 7.577863 5.922497 5.387742 15.027264 4.725764 41 H 7.554746 5.218171 5.569257 13.929831 4.711396 42 H 6.375068 3.227743 2.152829 12.897001 3.924976 43 H 3.356721 7.350443 8.732456 7.730759 5.807832 44 H 7.161902 2.101101 2.150392 12.001502 4.923954 45 H 4.091004 8.430920 10.131247 5.633759 7.126051 46 H 2.472444 5.646762 7.817653 5.649995 4.744248 47 H 5.836496 9.802073 11.669243 3.492064 8.899977 48 H 4.856359 7.560126 9.748517 3.492509 7.154075 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075522 0.000000 15 C 1.507526 2.900590 3.870920 2.495299 0.000000 16 C 3.166958 3.088394 1.393893 3.837928 4.492074 17 C 3.567079 3.638465 1.394848 3.628316 4.912651 18 C 3.672788 4.411624 5.890164 4.293272 2.217671 19 C 4.447781 4.387820 2.448943 4.860995 5.831817 20 C 4.744647 4.798007 2.438514 4.689436 6.168601 21 C 4.829769 2.528393 3.456396 6.032847 5.414051 22 C 3.915460 4.551112 6.182002 4.770534 2.436316 23 C 5.075506 5.073314 2.792492 5.193666 6.529372 24 C 4.941022 5.523469 7.021081 5.352732 3.585955 25 C 5.612394 3.475155 4.082748 6.531267 6.171756 26 C 6.160050 6.702981 8.326556 6.588481 4.722502 27 C 5.225902 5.710170 7.008904 5.442211 4.126464 28 C 7.353928 7.816620 9.424305 7.674053 5.972485 29 C 6.587286 6.980541 8.277386 6.710090 5.511158 30 C 7.538318 7.938257 9.403750 7.727717 6.302813 31 C 8.919025 9.261888 10.705484 9.041719 7.719918 32 H 1.093368 2.820438 2.635100 2.149375 2.110274 33 H 2.842349 1.091645 3.462449 4.184179 2.624548 34 H 2.746429 1.088995 2.863235 4.224680 3.072412 35 H 2.167554 4.191489 3.541529 1.090542 2.755609 36 H 2.171109 4.245528 2.704377 1.092563 3.447505 37 H 2.163675 4.706014 4.018083 1.092474 2.726289 38 H 3.224477 2.424250 2.713652 3.780722 3.754845 39 H 3.754691 3.880220 2.130412 3.633864 4.938889 40 H 5.160676 5.068000 3.424297 5.641542 6.474510 41 H 5.625713 5.706005 3.422495 5.392212 7.024275 42 H 4.987960 2.864162 3.752790 6.272075 5.569140 43 H 4.950313 5.421727 7.181569 5.813782 3.495954 44 H 6.467523 4.458264 4.880727 7.254566 7.021147 45 H 6.338553 6.920694 8.607354 6.861651 4.845957 46 H 4.582932 5.062980 6.147815 4.727782 3.726464 47 H 8.289246 8.742355 10.415584 8.629908 6.866056 48 H 7.054460 7.380049 8.513181 7.064667 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796715 0.000000 19 C 1.383866 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512274 4.146533 6.839071 4.231697 4.779625 22 C 6.655574 7.280650 1.367525 8.010997 8.550832 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900565 7.769791 1.475712 9.254081 9.142631 25 C 4.684466 4.172285 7.311650 5.295925 4.835146 26 C 9.124132 9.134325 2.510018 10.489406 10.501570 27 C 8.073751 7.529224 2.484027 9.380215 8.907346 28 C 10.313424 10.123086 3.780479 11.671388 11.503194 29 C 9.392539 8.694761 3.763652 10.680783 10.061229 30 C 10.435014 9.928203 4.269689 11.759731 11.305435 31 C 11.782749 11.147581 5.704849 13.092449 12.514348 32 H 2.751609 3.851141 4.310073 3.981720 4.821368 33 H 4.138241 4.472317 3.619751 5.461279 5.724283 34 H 2.923683 4.160078 4.698849 4.202641 5.157658 35 H 4.564348 3.834101 4.110072 5.586226 4.990218 36 H 3.375650 3.006520 5.356522 4.162621 3.855305 37 H 4.557286 4.631803 4.321658 5.525748 5.585541 38 H 3.997462 2.872345 4.913087 5.045457 4.186705 39 H 3.350802 1.082976 6.587386 3.865986 2.145374 40 H 2.151581 3.865431 8.647433 1.082440 3.409956 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413508 4.633176 7.090602 4.060024 5.146652 43 H 7.572864 8.317719 2.212360 8.918026 9.575065 44 H 5.568939 4.711319 8.037562 6.063936 5.265378 45 H 9.262044 9.535398 2.740324 10.627929 10.875487 46 H 7.296805 6.558427 2.673268 8.561106 7.928192 47 H 11.252780 11.158090 4.654791 12.618400 12.535915 48 H 9.717875 8.765481 4.630822 10.952270 10.099635 21 22 23 24 25 21 C 0.000000 22 C 6.887885 0.000000 23 C 4.793407 8.844296 0.000000 24 C 7.843025 2.537890 9.783419 0.000000 25 C 2.091290 7.716077 5.337621 8.015739 0.000000 26 C 8.968715 3.031559 11.090656 1.400533 9.218995 27 C 7.911910 3.763488 9.721620 1.400282 7.722815 28 C 9.999175 4.411651 12.189205 2.421701 10.038006 29 C 9.059702 4.946477 10.951970 2.422021 8.678071 30 C 10.041107 5.207925 12.127718 2.794161 9.793676 31 C 11.273107 6.619129 13.399414 4.229344 10.874263 32 H 4.832726 4.221099 4.846605 5.693979 5.970465 33 H 3.238949 3.841589 6.110543 4.617488 3.884539 34 H 2.644527 4.519296 5.146417 5.957413 4.136242 35 H 6.343431 4.880625 5.735271 4.918600 6.513558 36 H 6.019879 5.791769 4.337513 6.413350 6.495721 37 H 6.910556 4.657004 5.955657 5.393440 7.551915 38 H 3.704652 5.656254 5.087350 5.588746 3.184477 39 H 4.595828 7.261603 3.369154 7.389783 4.182822 40 H 4.722233 8.516213 2.161390 9.973718 6.026519 41 H 5.584033 9.420636 2.144255 9.811978 5.308928 42 H 1.080325 6.935655 4.875511 8.213672 3.150650 43 H 7.626908 1.079885 9.814549 2.942673 8.520665 44 H 3.135550 8.553155 5.900946 8.605793 1.080411 45 H 9.184396 2.744555 11.344310 2.162202 9.659446 46 H 7.222112 4.025521 8.807346 2.146585 6.913862 47 H 10.899321 5.074799 13.184723 3.404352 11.000557 48 H 9.327073 5.884770 11.093224 3.404991 8.707505 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149357 8.073740 7.527824 8.391052 33 H 5.757615 4.828400 6.832268 6.067002 6.965602 34 H 7.023576 6.362678 8.230851 7.672771 8.517510 35 H 6.212400 4.762330 7.163771 5.942897 7.048842 36 H 7.669819 6.423095 8.738892 7.661778 8.736555 37 H 6.492477 5.654677 7.606926 6.901303 7.786399 38 H 6.948230 5.177887 7.789915 6.254245 7.489517 39 H 8.782822 6.971203 9.663830 8.044074 9.336601 40 H 11.151028 10.207421 12.381743 11.535246 12.558782 41 H 11.193722 9.449257 12.122588 10.524517 11.819420 42 H 9.271028 8.448565 10.383674 9.653969 10.558302 43 H 2.929455 4.299333 4.257881 5.300031 5.282873 44 H 9.812805 8.162327 10.524535 8.998480 10.153334 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279991 3.311361 0.000000 34 H 9.881817 2.593473 1.778241 0.000000 35 H 8.298188 3.058453 4.283880 4.731157 0.000000 36 H 10.024257 2.492571 4.743948 4.530547 1.775879 37 H 9.105295 2.474347 4.898133 4.856638 1.774418 38 H 8.656534 4.034875 2.572725 3.479122 3.481586 39 H 10.487008 4.307081 4.508511 4.617226 3.520238 40 H 13.918213 4.511744 6.141409 4.678047 6.461719 41 H 12.964774 5.797379 6.571421 6.157462 5.546195 42 H 11.838540 4.756454 3.632037 2.540596 6.742326 43 H 6.622785 5.156423 4.671940 5.293540 5.938728 44 H 11.138749 6.907504 4.774811 5.187908 7.120414 45 H 4.583627 6.828190 6.012242 7.076443 6.644654 46 H 4.597344 5.589878 4.283421 5.827712 3.960791 47 H 2.675813 8.947570 7.746818 9.088859 8.163837 48 H 2.675812 8.060003 6.517772 8.175836 6.188217 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980122 4.815740 0.000000 39 H 3.152703 4.691589 2.393514 0.000000 40 H 4.970399 6.179278 6.022935 4.948349 0.000000 41 H 4.520323 6.286946 4.733640 2.493933 4.298068 42 H 6.245937 7.042928 4.522034 5.253959 4.318935 43 H 6.830345 5.623613 6.644740 8.319430 9.355969 44 H 7.183448 8.308051 3.708320 4.557406 6.825454 45 H 7.949705 6.655122 7.500154 9.294535 11.201785 46 H 5.631650 5.100279 4.219331 5.944352 9.440617 47 H 9.706804 8.492866 8.836174 10.724665 13.291495 48 H 7.932215 7.349033 6.309658 8.009340 11.864017 41 42 43 44 45 41 H 0.000000 42 H 6.041785 0.000000 43 H 10.463839 7.606714 0.000000 44 H 5.539509 4.166574 9.360728 0.000000 45 H 11.637234 9.364811 2.295257 10.334984 0.000000 46 H 8.426132 7.828021 4.765977 7.323293 4.294927 47 H 13.175603 11.237218 4.714646 11.497344 2.454826 48 H 10.460085 10.014910 6.315961 8.904705 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238695145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817527921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2499 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2583 167. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000531 -0.000003510 -0.000002315 2 9 0.000000399 -0.000002236 -0.000000350 3 9 -0.000000317 0.000002025 0.000000486 4 8 -0.000000309 0.000001647 0.000000651 5 7 0.000000108 -0.000000864 0.000003156 6 7 0.000000045 -0.000000409 -0.000001573 7 7 -0.000000191 0.000000331 0.000003896 8 7 0.000000423 -0.000000684 0.000005812 9 7 -0.000000465 0.000001923 -0.000000476 10 6 0.000000036 0.000000142 0.000000175 11 6 0.000000010 -0.000000353 -0.000001811 12 6 0.000000291 -0.000001352 0.000001517 13 6 -0.000000096 0.000000699 0.000000200 14 6 -0.000000264 0.000001150 -0.000003102 15 6 0.000000216 -0.000001227 -0.000001847 16 6 0.000000112 -0.000000572 0.000000026 17 6 -0.000000407 0.000002381 0.000000578 18 6 0.000000220 -0.000001495 -0.000001811 19 6 -0.000000018 -0.000000119 0.000000008 20 6 -0.000000477 0.000002847 0.000000681 21 6 0.000000452 -0.000001539 0.000004330 22 6 0.000000549 -0.000003271 -0.000002174 23 6 -0.000000284 0.000001590 0.000000354 24 6 0.000000152 -0.000000834 -0.000001545 25 6 0.000000022 0.000000577 0.000005623 26 6 0.000000206 -0.000001791 -0.000002088 27 6 -0.000000187 0.000000897 -0.000000792 28 6 0.000000080 -0.000001143 -0.000001656 29 6 -0.000000397 0.000001614 -0.000000580 30 6 -0.000000227 0.000000615 -0.000001006 31 6 0.000000072 0.000001431 -0.000000958 32 1 0.000000179 -0.000001401 -0.000002147 33 1 0.000000309 -0.000001473 0.000001629 34 1 0.000000454 -0.000002562 0.000001093 35 1 -0.000000435 0.000002176 -0.000002710 36 1 -0.000000373 0.000001739 -0.000003050 37 1 -0.000000210 0.000000703 -0.000004444 38 1 -0.000000289 0.000001814 0.000001907 39 1 -0.000000576 0.000003345 0.000000776 40 1 0.000000199 -0.000001141 -0.000000181 41 1 -0.000000706 0.000004201 0.000000955 42 1 0.000000600 -0.000002802 0.000003765 43 1 0.000000717 -0.000004360 -0.000002324 44 1 -0.000000170 0.000001613 0.000006554 45 1 0.000000485 -0.000003085 -0.000002619 46 1 -0.000000293 0.000001643 -0.000000460 47 1 0.000000314 -0.000001826 -0.000002146 48 1 -0.000000491 0.000002945 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006554 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000112 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 49 DE= -1.05D-11 DEPred=-2.63D-11 R= 3.98D-01 Trust test= 3.98D-01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00153 0.00285 0.00364 0.00493 0.00704 Eigenvalues --- 0.00843 0.00938 0.01152 0.01415 0.01504 Eigenvalues --- 0.01740 0.01876 0.01963 0.02094 0.02102 Eigenvalues --- 0.02145 0.02157 0.02168 0.02195 0.02204 Eigenvalues --- 0.02213 0.02217 0.02229 0.02237 0.02251 Eigenvalues --- 0.02268 0.02277 0.02288 0.02318 0.02466 Eigenvalues --- 0.02510 0.02702 0.02765 0.03336 0.03937 Eigenvalues --- 0.04958 0.05091 0.05292 0.05547 0.05611 Eigenvalues --- 0.05689 0.06030 0.06408 0.06541 0.06948 Eigenvalues --- 0.07641 0.08342 0.08454 0.09319 0.12332 Eigenvalues --- 0.14741 0.15172 0.15647 0.15944 0.15985 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16029 0.16085 0.16137 0.16402 0.17117 Eigenvalues --- 0.17650 0.19444 0.19875 0.21971 0.22257 Eigenvalues --- 0.22809 0.23048 0.23437 0.23931 0.24076 Eigenvalues --- 0.24243 0.24766 0.24852 0.24951 0.25205 Eigenvalues --- 0.25495 0.25823 0.25898 0.26653 0.27282 Eigenvalues --- 0.28360 0.29025 0.29581 0.30412 0.31963 Eigenvalues --- 0.32568 0.32614 0.33379 0.34505 0.34526 Eigenvalues --- 0.34535 0.34596 0.34677 0.34877 0.35082 Eigenvalues --- 0.35406 0.35490 0.35532 0.35574 0.35658 Eigenvalues --- 0.35739 0.35766 0.36012 0.36062 0.36242 Eigenvalues --- 0.36325 0.40482 0.41345 0.42065 0.42675 Eigenvalues --- 0.43078 0.43533 0.44455 0.45858 0.46220 Eigenvalues --- 0.46569 0.46844 0.47476 0.47705 0.47853 Eigenvalues --- 0.47966 0.48991 0.49861 0.50414 0.51905 Eigenvalues --- 0.52568 0.53650 0.54955 0.56415 0.60972 Eigenvalues --- 0.64627 0.65073 1.28657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.02099746D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59300 0.40700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 -0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00001 3.13894 D3 -0.00529 0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 -0.00000 -0.00002 -0.00002 -2.84320 D6 -0.75743 -0.00000 -0.00000 -0.00002 -0.00002 -0.75745 D7 1.35576 0.00000 -0.00000 -0.00002 -0.00002 1.35574 D8 3.03743 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00002 0.00002 -1.02793 D11 1.05841 0.00000 0.00000 0.00001 0.00002 1.05843 D12 3.12153 0.00000 0.00000 0.00001 0.00002 3.12155 D13 1.97336 0.00000 0.00001 0.00002 0.00003 1.97340 D14 -2.22346 0.00000 0.00001 0.00002 0.00003 -2.22343 D15 -0.16034 0.00000 0.00001 0.00002 0.00003 -0.16031 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 -0.00000 -0.00001 -0.00001 -3.02903 D19 0.11911 0.00000 -0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00001 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99198 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22534 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23015 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00001 0.00001 -2.99823 D43 1.20080 -0.00000 0.00000 0.00000 0.00001 1.20080 D44 -0.90640 -0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88803 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00001 -2.97218 D47 1.20381 0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07156 0.00000 0.00000 0.00001 0.00001 -3.07154 D49 0.06358 0.00000 0.00000 0.00001 0.00001 0.06360 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96994 0.00000 0.00000 0.00001 0.00001 -0.96992 D53 2.16520 0.00000 0.00000 0.00001 0.00001 2.16522 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00001 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 -0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00001 -1.22227 D65 -2.17096 0.00000 0.00000 -0.00000 0.00000 -2.17096 D66 0.95996 0.00000 0.00000 0.00000 0.00001 0.95997 D67 -0.10475 0.00000 0.00000 0.00000 0.00000 -0.10475 D68 3.02617 0.00000 0.00000 0.00000 0.00001 3.02617 D69 -0.00454 0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92630 -0.00000 0.00000 -0.00002 -0.00002 -2.92632 D90 0.21692 0.00000 0.00000 -0.00002 -0.00002 0.21690 D91 0.22996 0.00000 0.00000 -0.00002 -0.00002 0.22994 D92 -2.91000 0.00000 0.00000 -0.00002 -0.00002 -2.91003 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 -0.00000 0.00000 0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.422177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763207 -1.701278 2.596189 2 9 0 -3.549680 -0.999933 1.766495 3 9 0 -6.991859 -0.956884 -1.399004 4 8 0 -0.814834 0.236517 -1.265624 5 7 0 -2.119232 2.019133 0.700689 6 7 0 1.555786 -1.052674 0.249848 7 7 0 -1.848979 2.725760 -0.421590 8 7 0 -3.658802 3.572159 0.623507 9 7 0 8.633202 0.990251 -1.670481 10 6 0 -1.514159 -0.222356 -0.134570 11 6 0 -0.878710 -1.580833 0.288835 12 6 0 -1.367224 0.817526 1.004048 13 6 0 -2.998765 -0.433026 -0.467696 14 6 0 -0.818961 -2.561854 -0.886530 15 6 0 0.489513 -1.408372 0.897817 16 6 0 -3.943041 -0.806150 0.487322 17 6 0 -3.470920 -0.247443 -1.767015 18 6 0 2.659043 -0.984255 1.074817 19 6 0 -5.286133 -0.988472 0.208135 20 6 0 -4.810077 -0.419751 -2.100280 21 6 0 -3.203819 2.529771 1.300534 22 6 0 2.417608 -1.300355 2.383218 23 6 0 -5.695393 -0.787362 -1.100669 24 6 0 3.954097 -0.573984 0.498418 25 6 0 -2.799312 3.644587 -0.421980 26 6 0 5.152279 -0.726575 1.207340 27 6 0 3.990547 -0.017032 -0.785820 28 6 0 6.357717 -0.323893 0.655584 29 6 0 5.190586 0.387151 -1.349149 30 6 0 6.379789 0.236090 -0.627253 31 6 0 7.625994 0.652888 -1.204320 32 1 0 -1.530188 -1.997615 1.061702 33 1 0 -0.313079 1.081624 1.107576 34 1 0 -1.735264 0.429384 1.952627 35 1 0 -0.160351 -2.178886 -1.666819 36 1 0 -1.815121 -2.714653 -1.308444 37 1 0 -0.436401 -3.527064 -0.546652 38 1 0 -1.012769 1.183311 -1.366094 39 1 0 -2.758126 0.033421 -2.532441 40 1 0 -5.983031 -1.274979 0.985260 41 1 0 -5.163979 -0.273253 -3.113408 42 1 0 -3.613158 2.120667 2.212771 43 1 0 3.102523 -1.307180 3.218082 44 1 0 -2.866941 4.390546 -1.200606 45 1 0 5.152781 -1.174186 2.194894 46 1 0 3.064271 0.097119 -1.336154 47 1 0 7.280714 -0.446831 1.210505 48 1 0 5.210252 0.820037 -2.342840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755384 4.676626 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073740 3.506692 6.083411 2.957289 0.000000 6 N 2.560113 5.326235 8.705753 3.094916 4.810926 7 N 5.960635 4.643370 6.400502 2.824567 1.353465 8 N 7.159244 4.714059 5.975956 4.773204 2.188178 9 N 9.348027 12.813908 15.748256 9.486696 11.058747 10 C 3.851059 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107250 6.372496 2.392318 3.829919 12 C 3.663062 2.940680 6.368651 2.407097 1.449622 13 C 5.014808 2.369915 4.133589 2.419615 2.855133 14 C 3.920864 4.115212 6.398690 2.823935 5.019503 15 C 1.745041 4.151687 7.839015 3.014541 4.311868 16 C 5.234248 1.352245 3.588348 3.734388 3.369574 17 C 6.251321 3.613604 3.610506 2.745980 3.613030 18 C 2.534341 6.247152 9.962954 4.363000 5.656167 19 C 6.542585 2.333214 2.343799 4.864677 4.395175 20 C 7.400042 4.108181 2.353821 4.133921 4.586309 21 C 5.942878 3.577087 5.813220 4.189443 1.340483 22 C 1.715557 6.006591 10.146983 5.111233 5.867949 23 C 7.497701 3.587464 1.341106 4.989529 4.889810 24 C 3.981610 7.622082 11.115790 5.148928 6.606853 25 C 7.097828 5.188838 6.301235 4.032968 2.089256 26 C 4.705624 8.724189 12.422809 6.530661 7.789126 27 C 4.968942 8.020937 11.039591 4.835926 6.609469 28 C 6.079611 9.992381 13.521583 7.446515 8.794912 29 C 6.287202 9.382084 12.256463 6.007889 7.765220 30 C 6.759435 10.288448 13.446924 7.222889 8.784990 31 C 8.190470 11.681320 14.707511 8.451313 10.023228 32 H 2.775271 2.360180 6.080135 3.304470 4.075730 33 H 3.334503 3.904183 7.419202 2.568665 2.075252 34 H 3.346081 2.317261 6.386467 3.352839 2.059632 35 H 4.387972 4.966400 6.945108 2.534458 5.202468 36 H 4.787574 3.924819 5.467776 3.116379 5.151488 37 H 3.827532 4.629206 7.092698 3.850282 5.928582 38 H 5.212930 4.584276 6.350673 0.972467 2.488865 39 H 6.458468 4.491685 4.493316 2.328617 3.847644 40 H 6.948997 2.570442 2.608378 5.836211 5.085381 41 H 8.352861 5.191096 2.597629 4.752814 5.391925 42 H 5.822959 3.152989 5.825107 4.845604 2.128032 43 H 2.452440 6.815667 11.105708 6.150797 6.683439 44 H 8.043877 6.190887 6.756428 4.633717 3.130110 45 H 4.439282 8.714742 12.667108 7.041143 8.081591 46 H 4.898209 7.387443 10.111411 3.882249 5.891653 47 H 6.780240 10.858752 14.518129 8.493296 9.731387 48 H 7.108252 9.845575 12.366883 6.148378 8.026346 6 7 8 9 10 6 N 0.000000 7 N 5.130284 0.000000 8 N 6.980016 2.254790 0.000000 9 N 7.612557 10.698030 12.768006 0.000000 10 C 3.203399 2.980918 4.424084 10.334329 0.000000 11 C 2.491434 4.471339 5.864661 10.046186 1.558374 12 C 3.551119 2.430203 3.603352 10.353331 1.548998 13 C 4.652179 3.361854 4.203317 11.780283 1.536037 14 C 3.034535 5.407029 6.926111 10.127951 2.553819 15 C 1.297429 4.929546 6.487638 8.869567 2.546990 16 C 5.509471 4.205426 4.389638 12.885847 2.574303 17 C 5.475756 3.644283 4.509906 12.167619 2.548415 18 C 1.379286 6.027081 7.802548 6.864831 4.411204 19 C 6.842347 5.099618 4.860051 14.184232 3.864217 20 C 6.815269 4.634689 4.967876 13.523852 3.842662 21 C 6.049107 2.199935 1.323611 12.300899 3.533933 22 C 2.314163 6.502332 7.985032 7.766142 4.791673 23 C 7.380643 5.253388 5.111351 14.449679 4.328429 24 C 2.458217 6.738726 8.669624 5.389338 5.515990 25 C 6.440690 1.321883 1.355364 11.802823 4.085030 26 C 3.736027 7.974312 9.821157 4.831787 6.818824 27 C 2.841342 6.461860 8.566273 4.832338 5.546897 28 C 4.873837 8.821029 10.747600 3.509328 7.912085 29 C 4.223939 7.475623 9.609751 3.509784 6.841075 30 C 5.069638 8.599616 10.652093 2.595178 7.922583 31 C 6.470778 9.730600 11.798716 1.159995 9.244069 32 H 3.327951 4.961054 5.978745 10.940140 2.140764 33 H 2.963710 2.720389 4.198922 9.368131 2.164690 34 H 3.990860 3.305023 3.917090 10.997571 2.197736 35 H 2.808397 5.334568 7.110504 9.347192 2.829946 36 H 4.068595 5.512327 6.830490 11.091656 2.771300 37 H 3.275031 6.411616 7.883660 10.194450 3.500352 38 H 3.769399 1.992608 4.082474 9.652703 1.934927 39 H 5.246958 3.539906 4.826375 11.463893 2.713422 40 H 7.577863 5.922459 5.387732 15.027258 4.725765 41 H 7.554749 5.218159 5.569316 13.929848 4.711396 42 H 6.375041 3.227743 2.152829 12.896931 3.924993 43 H 3.356721 7.350455 8.732427 7.730759 5.807829 44 H 7.161911 2.101101 2.150393 12.001503 4.923953 45 H 4.091008 8.430909 10.131192 5.633758 7.126042 46 H 2.472439 5.646788 7.817665 5.649995 4.744248 47 H 5.836499 9.802060 11.669184 3.492063 8.899967 48 H 4.856357 7.560141 9.748513 3.492509 7.154072 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528208 0.000000 14 C 1.532140 3.910893 3.075529 0.000000 15 C 1.507526 2.900582 3.870919 2.495299 0.000000 16 C 3.166963 3.088392 1.393893 3.837948 4.492072 17 C 3.567071 3.638472 1.394848 3.628310 4.912648 18 C 3.672788 4.411604 5.890161 4.293275 2.217671 19 C 4.447784 4.387819 2.448942 4.861013 5.831815 20 C 4.744641 4.798014 2.438515 4.689434 6.168598 21 C 4.829776 2.528393 3.456422 6.032864 5.414043 22 C 3.915460 4.551097 6.181996 4.770536 2.436316 23 C 5.075505 5.073317 2.792492 5.193676 6.529369 24 C 4.941022 5.523443 7.021079 5.352737 3.585955 25 C 5.612396 3.475155 4.082743 6.531271 6.171760 26 C 6.160052 6.702947 8.326551 6.588494 4.722504 27 C 5.225899 5.710151 7.008904 5.442208 4.126463 28 C 7.353930 7.816584 9.424300 7.674066 5.972486 29 C 6.587284 6.980518 8.277386 6.710089 5.511157 30 C 7.538318 7.938226 9.403747 7.727724 6.302813 31 C 8.919025 9.261855 10.705481 9.041726 7.719918 32 H 1.093368 2.820443 2.635093 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184173 2.624545 34 H 2.746427 1.088995 2.863241 4.224681 3.072394 35 H 2.167554 4.191486 3.541542 1.090542 2.755607 36 H 2.171109 4.245529 2.704384 1.092563 3.447505 37 H 2.163675 4.706013 4.018086 1.092474 2.726291 38 H 3.224478 2.424255 2.713641 3.780715 3.754859 39 H 3.754680 3.880230 2.130412 3.633846 4.938886 40 H 5.160683 5.067998 3.424297 5.641566 6.474509 41 H 5.625705 5.706013 3.422495 5.392204 7.024272 42 H 4.987970 2.864160 3.752830 6.272098 5.569123 43 H 4.950312 5.421712 7.181562 5.813784 3.495954 44 H 6.467524 4.458265 4.880715 7.254566 7.021155 45 H 6.338558 6.920658 8.607347 6.861669 4.845960 46 H 4.582927 5.062972 6.147820 4.727768 3.726461 47 H 8.289249 8.742315 10.415578 8.629926 6.866058 48 H 7.054457 7.380031 8.513184 7.064661 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630564 6.796715 0.000000 19 C 1.383865 2.783045 7.992307 0.000000 20 C 2.756218 1.390718 8.135579 2.424634 0.000000 21 C 3.512283 4.146579 6.839041 4.231714 4.779674 22 C 6.655563 7.280647 1.367525 8.010986 8.550827 23 C 2.364911 2.384075 8.635283 1.385967 1.384971 24 C 7.900559 7.769794 1.475712 9.254076 9.142634 25 C 4.684443 4.172298 7.311649 5.295900 4.835153 26 C 9.124123 9.134326 2.510018 10.489397 10.501572 27 C 8.073749 7.529231 2.484027 9.380215 8.907354 28 C 10.313414 10.123089 3.780480 11.671381 11.503199 29 C 9.392536 8.694769 3.763652 10.680783 10.061239 30 C 10.435007 9.928209 4.269689 11.759727 11.305443 31 C 11.782742 11.147588 5.704849 13.092445 12.514357 32 H 2.751611 3.851127 4.310073 3.981717 4.821353 33 H 4.138240 4.472320 3.619729 5.461278 5.724286 34 H 2.923687 4.160088 4.698815 4.202647 5.157670 35 H 4.564370 3.834107 4.110071 5.586250 4.990230 36 H 3.375678 3.006506 5.356524 4.162648 3.855299 37 H 4.557302 4.631792 4.321667 5.525763 5.585533 38 H 3.997450 2.872334 4.913104 5.045442 4.186691 39 H 3.350802 1.082976 6.587389 3.865986 2.145374 40 H 2.151581 3.865430 8.647426 1.082440 3.409955 41 H 3.839261 2.163305 8.902046 3.399869 1.083115 42 H 3.413540 4.633236 7.090557 4.060069 5.146722 43 H 7.572850 8.317715 2.212361 8.918011 9.575058 44 H 5.568909 4.711322 8.037571 6.063899 5.265373 45 H 9.262032 9.535397 2.740325 10.627918 10.875487 46 H 7.296807 6.558436 2.673268 8.561109 7.928202 47 H 11.252768 11.158092 4.654792 12.618391 12.535919 48 H 9.717874 8.765491 4.630823 10.952273 10.099649 21 22 23 24 25 21 C 0.000000 22 C 6.887853 0.000000 23 C 4.793443 8.844288 0.000000 24 C 7.842988 2.537890 9.783419 0.000000 25 C 2.091290 7.716077 5.337610 8.015735 0.000000 26 C 8.968660 3.031557 11.090654 1.400534 9.218977 27 C 7.911889 3.763490 9.721624 1.400282 7.722824 28 C 9.999117 4.411650 12.189204 2.421701 10.037986 29 C 9.059674 4.946478 10.951976 2.422021 8.678076 30 C 10.041060 5.207925 12.127721 2.794161 9.793666 31 C 11.273058 6.619129 13.399419 4.229344 10.874250 32 H 4.832734 4.221099 4.846596 5.693980 5.970463 33 H 3.238941 3.841581 6.110545 4.617457 3.884543 34 H 2.644524 4.519265 5.146427 5.957374 4.136240 35 H 6.343448 4.880624 5.735291 4.918602 6.513568 36 H 6.019903 5.791771 4.337526 6.413353 6.495720 37 H 6.910568 4.657010 5.955661 5.393453 7.551918 38 H 3.704668 5.656273 5.087335 5.588761 3.184488 39 H 4.595880 7.261604 3.369154 7.389789 4.182853 40 H 4.722239 8.516200 2.161390 9.973712 6.026485 41 H 5.584090 9.420632 2.144255 9.811985 5.308945 42 H 1.080325 6.935603 4.875574 8.213618 3.150649 43 H 7.626870 1.079885 9.814538 2.942673 8.520663 44 H 3.135549 8.553164 5.900921 8.605801 1.080411 45 H 9.184332 2.744551 11.344305 2.162202 9.659420 46 H 7.222110 4.025524 8.807354 2.146584 6.913888 47 H 10.899253 5.074797 13.184721 3.404353 11.000529 48 H 9.327055 5.884773 11.093234 3.404991 8.707520 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435183 32 H 6.803832 6.149355 8.073743 7.527823 8.391052 33 H 5.757576 4.828373 6.832225 6.066970 6.965562 34 H 7.023528 6.362648 8.230802 7.672738 8.517467 35 H 6.212409 4.762323 7.163781 5.942893 7.048846 36 H 7.669830 6.423090 8.738903 7.661774 8.736559 37 H 6.492501 5.654679 7.606952 6.901308 7.786416 38 H 6.948240 5.177906 7.789924 6.254260 7.489528 39 H 8.782828 6.971213 9.663838 8.044086 9.336611 40 H 11.151018 10.207419 12.381733 11.535244 12.558776 41 H 11.193728 9.449268 12.122597 10.524531 11.819433 42 H 9.270953 8.448529 10.383596 9.653925 10.558237 43 H 2.929451 4.299336 4.257879 5.300034 5.282874 44 H 9.812799 8.162349 10.524529 8.998499 10.153338 45 H 1.084260 3.402124 2.131746 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279949 3.311371 0.000000 34 H 9.881772 2.593479 1.778241 0.000000 35 H 8.298193 3.058454 4.283867 4.731154 0.000000 36 H 10.024262 2.492573 4.743944 4.530555 1.775879 37 H 9.105313 2.474345 4.898131 4.856637 1.774418 38 H 8.656543 4.034874 2.572732 3.479126 3.481583 39 H 10.487020 4.307064 4.508515 4.617236 3.520233 40 H 13.918207 4.511746 6.141408 4.678052 6.461747 41 H 12.964789 5.797362 6.571425 6.157475 5.546202 42 H 11.838472 4.756467 3.632023 2.540590 6.742348 43 H 6.622785 5.156423 4.671933 5.293507 5.938726 44 H 11.138752 6.907500 4.774817 5.187907 7.120423 45 H 4.583627 6.828195 6.012202 7.076391 6.644669 46 H 4.597344 5.589873 4.283405 5.827694 3.960773 47 H 2.675813 8.947574 7.746772 9.088805 8.163851 48 H 2.675813 8.060001 6.517744 8.175808 6.188208 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980103 4.815736 0.000000 39 H 3.152672 4.691568 2.393509 0.000000 40 H 4.970434 6.179300 6.022920 4.948348 0.000000 41 H 4.520307 6.286932 4.733628 2.493933 4.298067 42 H 6.245976 7.042945 4.522051 5.254020 4.318969 43 H 6.830347 5.623619 6.644761 8.319431 9.355951 44 H 7.183440 8.308052 3.708328 4.557430 6.825409 45 H 7.949722 6.655154 7.500163 9.294540 11.201772 46 H 5.631634 5.100267 4.219356 5.944364 9.440619 47 H 9.706820 8.492898 8.836181 10.724672 13.291483 48 H 7.932206 7.349032 6.309674 8.009355 11.864019 41 42 43 44 45 41 H 0.000000 42 H 6.041861 0.000000 43 H 10.463834 7.606653 0.000000 44 H 5.539514 4.166573 9.360737 0.000000 45 H 11.637238 9.364725 2.295247 10.334971 0.000000 46 H 8.426144 7.828006 4.765982 7.323330 4.294927 47 H 13.175612 11.237128 4.714642 11.497330 2.454825 48 H 10.460102 10.014879 6.315965 8.904734 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242837166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821670192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2463 999. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1629 979. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000491 -0.000003422 -0.000002360 2 9 0.000000382 -0.000002296 -0.000000326 3 9 -0.000000591 0.000001996 0.000000361 4 8 -0.000000389 0.000001773 0.000000468 5 7 -0.000000148 -0.000000794 0.000003475 6 7 -0.000000192 -0.000000517 -0.000001447 7 7 0.000000058 0.000000640 0.000004202 8 7 0.000000354 -0.000000843 0.000005501 9 7 -0.000000534 0.000001844 -0.000000504 10 6 -0.000000083 0.000000132 0.000000423 11 6 0.000000095 -0.000000358 -0.000001748 12 6 0.000000321 -0.000001372 0.000001273 13 6 -0.000000198 0.000000595 0.000000399 14 6 -0.000000315 0.000001187 -0.000003031 15 6 0.000000303 -0.000001161 -0.000001989 16 6 0.000000540 -0.000000428 -0.000000177 17 6 -0.000000506 0.000002458 0.000000448 18 6 0.000000418 -0.000001373 -0.000001630 19 6 -0.000000469 -0.000000181 -0.000000343 20 6 -0.000000389 0.000002870 0.000000616 21 6 0.000000582 -0.000001926 0.000004211 22 6 0.000000550 -0.000003328 -0.000002202 23 6 0.000000109 0.000001517 0.000000867 24 6 0.000000090 -0.000000883 -0.000001621 25 6 0.000000062 0.000000674 0.000005489 26 6 0.000000244 -0.000001675 -0.000002141 27 6 -0.000000188 0.000000868 -0.000000735 28 6 0.000000029 -0.000001065 -0.000001963 29 6 -0.000000178 0.000001573 -0.000000446 30 6 -0.000000156 0.000000570 -0.000000970 31 6 0.000000003 0.000001471 -0.000000889 32 1 0.000000207 -0.000001483 -0.000002094 33 1 0.000000313 -0.000001448 0.000001614 34 1 0.000000425 -0.000002532 0.000001051 35 1 -0.000000466 0.000002154 -0.000002688 36 1 -0.000000410 0.000001720 -0.000003081 37 1 -0.000000194 0.000000672 -0.000004473 38 1 -0.000000139 0.000001847 0.000001920 39 1 -0.000000561 0.000003404 0.000000842 40 1 0.000000293 -0.000001173 -0.000000136 41 1 -0.000000726 0.000004229 0.000000967 42 1 0.000000467 -0.000002848 0.000003771 43 1 0.000000744 -0.000004375 -0.000002339 44 1 -0.000000182 0.000001664 0.000006586 45 1 0.000000483 -0.000003128 -0.000002542 46 1 -0.000000316 0.000001675 -0.000000475 47 1 0.000000277 -0.000001856 -0.000002138 48 1 -0.000000512 0.000002936 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006586 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000087 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 50 DE= 5.00D-12 DEPred=-5.42D-11 R=-9.23D-02 Trust test=-9.23D-02 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00178 0.00311 0.00343 0.00510 0.00599 Eigenvalues --- 0.00848 0.00919 0.01185 0.01418 0.01482 Eigenvalues --- 0.01730 0.01865 0.01954 0.02091 0.02102 Eigenvalues --- 0.02149 0.02159 0.02172 0.02194 0.02204 Eigenvalues --- 0.02213 0.02216 0.02227 0.02230 0.02252 Eigenvalues --- 0.02266 0.02277 0.02288 0.02317 0.02471 Eigenvalues --- 0.02513 0.02703 0.02805 0.03267 0.03921 Eigenvalues --- 0.04940 0.05132 0.05306 0.05569 0.05612 Eigenvalues --- 0.05690 0.05979 0.06422 0.06548 0.07105 Eigenvalues --- 0.07593 0.08252 0.08466 0.09315 0.12392 Eigenvalues --- 0.14400 0.15250 0.15588 0.15938 0.15977 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16027 0.16078 0.16145 0.16389 0.17118 Eigenvalues --- 0.17545 0.19426 0.20303 0.21928 0.22198 Eigenvalues --- 0.22697 0.22893 0.23313 0.23882 0.24034 Eigenvalues --- 0.24247 0.24740 0.24787 0.24981 0.25118 Eigenvalues --- 0.25326 0.25823 0.25935 0.26559 0.27244 Eigenvalues --- 0.28370 0.29173 0.29637 0.30350 0.31945 Eigenvalues --- 0.32341 0.32800 0.33609 0.34509 0.34526 Eigenvalues --- 0.34582 0.34637 0.34783 0.34912 0.35033 Eigenvalues --- 0.35416 0.35488 0.35529 0.35567 0.35644 Eigenvalues --- 0.35718 0.35764 0.36011 0.36059 0.36198 Eigenvalues --- 0.36522 0.40264 0.41402 0.42029 0.42648 Eigenvalues --- 0.43004 0.43557 0.44075 0.45614 0.46262 Eigenvalues --- 0.46572 0.46843 0.47467 0.47698 0.47843 Eigenvalues --- 0.47963 0.48891 0.49798 0.50203 0.51885 Eigenvalues --- 0.52580 0.53607 0.54947 0.56426 0.61155 Eigenvalues --- 0.64767 0.65532 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.06828355D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80951 0.19049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00001 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84320 -0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75745 0.00000 0.00000 0.00001 0.00002 -0.75743 D7 1.35574 0.00000 0.00000 0.00001 0.00001 1.35575 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02793 -0.00000 -0.00000 -0.00001 -0.00001 -1.02794 D11 1.05843 -0.00000 -0.00000 -0.00001 -0.00001 1.05841 D12 3.12155 -0.00000 -0.00000 -0.00001 -0.00001 3.12154 D13 1.97340 -0.00000 -0.00001 -0.00001 -0.00002 1.97338 D14 -2.22343 -0.00000 -0.00001 -0.00001 -0.00002 -2.22345 D15 -0.16031 -0.00000 -0.00001 -0.00001 -0.00002 -0.16033 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11910 -0.00000 0.00000 0.00000 0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00001 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 -0.00000 -0.00000 -0.00000 -2.98702 D33 -2.99198 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82030 D35 1.22536 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 -0.00000 -0.00000 -0.00000 1.17485 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89099 0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85399 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00001 -2.96120 D42 -2.99823 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07154 -0.00000 -0.00000 -0.00000 -0.00001 -3.07155 D49 0.06360 -0.00000 -0.00000 -0.00000 -0.00001 0.06359 D50 1.14877 0.00000 -0.00000 -0.00000 -0.00001 1.14877 D51 -1.99927 0.00000 -0.00000 -0.00000 -0.00001 -1.99928 D52 -0.96992 -0.00000 -0.00000 -0.00000 -0.00001 -0.96993 D53 2.16522 -0.00000 -0.00000 -0.00000 -0.00001 2.16521 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12414 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 -0.00000 0.00001 0.00001 1.93001 D64 -1.22227 0.00000 -0.00000 0.00001 0.00001 -1.22226 D65 -2.17096 0.00000 -0.00000 0.00001 0.00001 -2.17095 D66 0.95997 -0.00000 -0.00000 0.00001 0.00000 0.95997 D67 -0.10475 -0.00000 -0.00000 0.00001 0.00001 -0.10474 D68 3.02617 -0.00000 -0.00000 0.00001 0.00000 3.02618 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01624 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92632 0.00000 0.00000 0.00004 0.00005 -2.92628 D90 0.21690 0.00000 0.00000 0.00004 0.00005 0.21694 D91 0.22994 0.00000 0.00000 0.00004 0.00005 0.22999 D92 -2.91003 0.00000 0.00000 0.00004 0.00005 -2.90998 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.311204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701276 2.596197 2 9 0 -3.549680 -0.999939 1.766498 3 9 0 -6.991858 -0.956897 -1.399002 4 8 0 -0.814833 0.236512 -1.265621 5 7 0 -2.119233 2.019139 0.700676 6 7 0 1.555785 -1.052668 0.249855 7 7 0 -1.848963 2.725765 -0.421599 8 7 0 -3.658806 3.572159 0.623464 9 7 0 8.633199 0.990256 -1.670484 10 6 0 -1.514160 -0.222356 -0.134565 11 6 0 -0.878711 -1.580830 0.288848 12 6 0 -1.367229 0.817532 1.004047 13 6 0 -2.998765 -0.433029 -0.467692 14 6 0 -0.818964 -2.561858 -0.886511 15 6 0 0.489513 -1.408366 0.897826 16 6 0 -3.943040 -0.806156 0.487325 17 6 0 -3.470920 -0.247446 -1.767011 18 6 0 2.659045 -0.984254 1.074821 19 6 0 -5.286132 -0.988481 0.208138 20 6 0 -4.810076 -0.419757 -2.100276 21 6 0 -3.203833 2.529774 1.300501 22 6 0 2.417614 -1.300356 2.383222 23 6 0 -5.695392 -0.787372 -1.100665 24 6 0 3.954098 -0.573982 0.498419 25 6 0 -2.799299 3.644588 -0.422008 26 6 0 5.152288 -0.726629 1.207316 27 6 0 3.990538 -0.016974 -0.785794 28 6 0 6.357725 -0.323946 0.655559 29 6 0 5.190576 0.387211 -1.349124 30 6 0 6.379788 0.236094 -0.627254 31 6 0 7.625991 0.652894 -1.204322 32 1 0 -1.530187 -1.997608 1.061719 33 1 0 -0.313084 1.081631 1.107579 34 1 0 -1.735274 0.429397 1.952626 35 1 0 -0.160358 -2.178894 -1.666805 36 1 0 -1.815126 -2.714663 -1.308419 37 1 0 -0.436401 -3.527065 -0.546629 38 1 0 -1.012758 1.183308 -1.366091 39 1 0 -2.758126 0.033421 -2.532437 40 1 0 -5.983029 -1.274991 0.985264 41 1 0 -5.163979 -0.273258 -3.113404 42 1 0 -3.613187 2.120671 2.212732 43 1 0 3.102533 -1.307181 3.218083 44 1 0 -2.866916 4.390546 -1.200636 45 1 0 5.152796 -1.174286 2.194849 46 1 0 3.064256 0.097220 -1.336109 47 1 0 7.280729 -0.446927 1.210459 48 1 0 5.210235 0.820142 -2.342795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755389 4.676627 0.000000 4 O 4.599879 4.266373 6.292666 0.000000 5 N 5.073754 3.506706 6.083413 2.957287 0.000000 6 N 2.560114 5.326233 8.705751 3.094913 4.810925 7 N 5.960641 4.643390 6.400522 2.824567 1.353465 8 N 7.159263 4.714076 5.975947 4.773193 2.188177 9 N 9.348026 12.813908 15.748254 9.486694 11.058743 10 C 3.851064 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107243 6.372496 2.392318 3.829919 12 C 3.663075 2.940684 6.368650 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419614 2.855134 14 C 3.920860 4.115198 6.398685 2.823936 5.019502 15 C 1.745042 4.151684 7.839016 3.014540 4.311870 16 C 5.234253 1.352246 3.588348 3.734388 3.369582 17 C 6.251327 3.613604 3.610506 2.745979 3.613024 18 C 2.534341 6.247153 9.962955 4.362999 5.656173 19 C 6.542590 2.333214 2.343799 4.864677 4.395182 20 C 7.400047 4.108181 2.353821 4.133921 4.586304 21 C 5.942900 3.577099 5.813203 4.189434 1.340483 22 C 1.715558 6.006596 10.146987 5.111236 5.867963 23 C 7.497706 3.587464 1.341106 4.989529 4.889811 24 C 3.981609 7.622082 11.115790 5.148927 6.606855 25 C 7.097838 5.188859 6.301248 4.032960 2.089257 26 C 4.705625 8.724197 12.422809 6.530665 7.789155 27 C 4.968940 8.020928 11.039588 4.835916 6.609437 28 C 6.079611 9.992388 13.521583 7.446518 8.794936 29 C 6.287200 9.382076 12.256460 6.007880 7.765190 30 C 6.759434 10.288447 13.446923 7.222886 8.784987 31 C 8.190469 11.681320 14.707510 8.451311 10.023225 32 H 2.775270 2.360171 6.080137 3.304471 4.075731 33 H 3.334511 3.904184 7.419202 2.568668 2.075251 34 H 3.346100 2.317263 6.386462 3.352839 2.059632 35 H 4.387971 4.966387 6.945098 2.534456 5.202465 36 H 4.787569 3.924802 5.467769 3.116384 5.151488 37 H 3.827523 4.629193 7.092695 3.850282 5.928581 38 H 5.212928 4.584283 6.350685 0.972467 2.488861 39 H 6.458474 4.491684 4.493316 2.328616 3.847633 40 H 6.949000 2.570441 2.608380 5.836211 5.085391 41 H 8.352867 5.191095 2.597629 4.752813 5.391917 42 H 5.822989 3.152992 5.825072 4.845594 2.128032 43 H 2.452441 6.815675 11.105714 6.150800 6.683455 44 H 8.043884 6.190911 6.756452 4.633711 3.130111 45 H 4.439284 8.714756 12.667109 7.041151 8.081641 46 H 4.898205 7.387426 10.111406 3.882229 5.891589 47 H 6.780241 10.858763 14.518129 8.493302 9.731425 48 H 7.108249 9.845562 12.366878 6.148364 8.026295 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980013 2.254789 0.000000 9 N 7.612557 10.698010 12.767999 0.000000 10 C 3.203398 2.980922 4.424078 10.334329 0.000000 11 C 2.491434 4.471340 5.864657 10.046188 1.558374 12 C 3.551121 2.430203 3.603352 10.353333 1.548998 13 C 4.652178 3.361866 4.203309 11.780282 1.536037 14 C 3.034537 5.407032 6.926103 10.127957 2.553819 15 C 1.297429 4.929543 6.487640 8.869567 2.546990 16 C 5.509468 4.205445 4.389643 12.885846 2.574302 17 C 5.475755 3.644291 4.509884 12.167617 2.548415 18 C 1.379286 6.027075 7.802555 6.864831 4.411206 19 C 6.842345 5.099640 4.860054 14.184231 3.864217 20 C 6.815268 4.634701 4.967855 13.523849 3.842662 21 C 6.049108 2.199935 1.323611 12.300902 3.533926 22 C 2.314163 6.502333 7.985051 7.766140 4.791678 23 C 7.380641 5.253407 5.111342 14.449677 4.328429 24 C 2.458217 6.738715 8.669627 5.389338 5.515991 25 C 6.440681 1.321883 1.355364 11.802803 4.085029 26 C 3.736023 7.974327 9.821193 4.831787 6.818831 27 C 2.841347 6.461813 8.566233 4.832338 5.546889 28 C 4.873834 8.821039 10.747631 3.509328 7.912091 29 C 4.223943 7.475576 9.609712 3.509785 6.841067 30 C 5.069638 8.599598 10.652089 2.595178 7.922583 31 C 6.470779 9.730581 11.798711 1.159995 9.244068 32 H 3.327951 4.961058 5.978745 10.940141 2.140765 33 H 2.963712 2.720383 4.198924 9.368135 2.164691 34 H 3.990867 3.305023 3.917091 10.997578 2.197736 35 H 2.808402 5.334566 7.110491 9.347201 2.829943 36 H 4.068598 5.512336 6.830480 11.091664 2.771301 37 H 3.275032 6.411618 7.883654 10.194453 3.500352 38 H 3.769387 1.992605 4.082464 9.652689 1.934929 39 H 5.246958 3.539905 4.826344 11.463890 2.713422 40 H 7.577860 5.922483 5.387743 15.027257 4.725764 41 H 7.554748 5.218169 5.569287 13.929846 4.711396 42 H 6.375048 3.227743 2.152829 12.896944 3.924983 43 H 3.356721 7.350458 8.732452 7.730755 5.807835 44 H 7.161899 2.101101 2.150393 12.001474 4.923954 45 H 4.091000 8.430944 10.131255 5.633759 7.126054 46 H 2.472450 5.646706 7.817589 5.649995 4.744230 47 H 5.836494 9.802084 11.669235 3.492063 8.899976 48 H 4.856363 7.560070 9.748445 3.492510 7.154059 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910893 3.075526 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837938 4.492071 17 C 3.567075 3.638469 1.394848 3.628313 4.912650 18 C 3.672788 4.411612 5.890162 4.293274 2.217671 19 C 4.447781 4.387820 2.448943 4.861004 5.831814 20 C 4.744643 4.798010 2.438515 4.689434 6.168599 21 C 4.829773 2.528393 3.456409 6.032855 5.414047 22 C 3.915459 4.551110 6.182001 4.770532 2.436316 23 C 5.075505 5.073316 2.792492 5.193671 6.529369 24 C 4.941023 5.523449 7.021079 5.352738 3.585954 25 C 5.612395 3.475155 4.082748 6.531268 6.171758 26 C 6.160047 6.702973 8.326555 6.588477 4.722501 27 C 5.225905 5.710131 7.008898 5.442232 4.126466 28 C 7.353926 7.816605 9.424304 7.674053 5.972484 29 C 6.587289 6.980501 8.277380 6.710111 5.511159 30 C 7.538319 7.938229 9.403746 7.727728 6.302813 31 C 8.919027 9.261857 10.705480 9.041732 7.719918 32 H 1.093368 2.820442 2.635095 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184175 2.624547 34 H 2.746429 1.088995 2.863237 4.224681 3.072403 35 H 2.167554 4.191486 3.541535 1.090542 2.755609 36 H 2.171109 4.245529 2.704381 1.092563 3.447505 37 H 2.163675 4.706013 4.018085 1.092474 2.726289 38 H 3.224477 2.424251 2.713649 3.780717 3.754852 39 H 3.754685 3.880224 2.130412 3.633854 4.938889 40 H 5.160678 5.067999 3.424297 5.641554 6.474507 41 H 5.625708 5.706009 3.422495 5.392207 7.024273 42 H 4.987965 2.864161 3.752808 6.272086 5.569132 43 H 4.950313 5.421727 7.181568 5.813780 3.495954 44 H 6.467524 4.458264 4.880724 7.254565 7.021151 45 H 6.338548 6.920699 8.607354 6.861637 4.845954 46 H 4.582938 5.062927 6.147807 4.727815 3.726467 47 H 8.289243 8.742347 10.415584 8.629904 6.866055 48 H 7.054465 7.379999 8.513174 7.064696 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630565 6.796717 0.000000 19 C 1.383866 2.783045 7.992308 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512280 4.146555 6.839054 4.231708 4.779648 22 C 6.655568 7.280651 1.367525 8.010990 8.550831 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900558 7.769793 1.475712 9.254076 9.142634 25 C 4.684459 4.172294 7.311647 5.295919 4.835154 26 C 9.124128 9.134328 2.510017 10.489401 10.501572 27 C 8.073742 7.529227 2.484027 9.380210 8.907351 28 C 10.313418 10.123090 3.780479 11.671384 11.503199 29 C 9.392530 8.694764 3.763652 10.680778 10.061236 30 C 10.435006 9.928207 4.269688 11.759726 11.305441 31 C 11.782741 11.147586 5.704849 13.092444 12.514355 32 H 2.751608 3.851132 4.310072 3.981715 4.821358 33 H 4.138241 4.472319 3.619737 5.461279 5.724285 34 H 2.923684 4.160082 4.698829 4.202643 5.157663 35 H 4.564359 3.834104 4.110074 5.586238 4.990224 36 H 3.375665 3.006513 5.356524 4.162635 3.855302 37 H 4.557294 4.631797 4.321663 5.525756 5.585537 38 H 3.997458 2.872343 4.913095 5.045453 4.186702 39 H 3.350802 1.082976 6.587390 3.865986 2.145374 40 H 2.151581 3.865431 8.647426 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413524 4.633203 7.090577 4.060045 5.146684 43 H 7.572857 8.317720 2.212360 8.918018 9.575063 44 H 5.568929 4.711324 8.037563 6.063925 5.265382 45 H 9.262041 9.535400 2.740323 10.627924 10.875488 46 H 7.296794 6.558429 2.673268 8.561099 7.928197 47 H 11.252776 11.158094 4.654791 12.618396 12.535919 48 H 9.717864 8.765485 4.630822 10.952265 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793426 8.844292 0.000000 24 C 7.842998 2.537890 9.783418 0.000000 25 C 2.091291 7.716084 5.337622 8.015727 0.000000 26 C 8.968701 3.031560 11.090655 1.400533 9.219000 27 C 7.911860 3.763485 9.721620 1.400282 7.722775 28 C 9.999153 4.411652 12.189205 2.421700 10.038002 29 C 9.059646 4.946474 10.951972 2.422021 8.678027 30 C 10.041065 5.207923 12.127719 2.794161 9.793650 31 C 11.273061 6.619127 13.399417 4.229344 10.874232 32 H 4.832732 4.221098 4.846597 5.693980 5.970466 33 H 3.238945 3.841593 6.110545 4.617464 3.884540 34 H 2.644526 4.519285 5.146421 5.957386 4.136241 35 H 6.343437 4.880624 5.735281 4.918607 6.513560 36 H 6.019891 5.791767 4.337520 6.413355 6.495721 37 H 6.910563 4.657001 5.955658 5.393450 7.551916 38 H 3.704658 5.656269 5.087347 5.588750 3.184481 39 H 4.595851 7.261608 3.369155 7.389789 4.182837 40 H 4.722239 8.516204 2.161390 9.973711 6.026509 41 H 5.584060 9.420636 2.144255 9.811984 5.308940 42 H 1.080325 6.935636 4.875540 8.213637 3.150650 43 H 7.626899 1.079885 9.814544 2.942671 8.520674 44 H 3.135550 8.553167 5.900941 8.605787 1.080411 45 H 9.184398 2.744558 11.344307 2.162202 9.659467 46 H 7.222047 4.025517 8.807347 2.146585 6.913803 47 H 10.899307 5.074800 13.184723 3.404352 11.000563 48 H 9.327003 5.884767 11.093227 3.404991 8.707442 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149359 8.073740 7.527827 8.391052 33 H 5.757607 4.828349 6.832251 6.066950 6.965566 34 H 7.023560 6.362635 8.230829 7.672727 8.517475 35 H 6.212395 4.762354 7.163771 5.942921 7.048854 36 H 7.669815 6.423114 8.738892 7.661798 8.736565 37 H 6.492473 5.654708 7.606929 6.901335 7.786417 38 H 6.948242 5.177875 7.789923 6.254231 7.489514 39 H 8.782828 6.971210 9.663838 8.044082 9.336609 40 H 11.151021 10.207413 12.381736 11.535238 12.558775 41 H 11.193727 9.449266 12.122595 10.524529 11.819431 42 H 9.271004 8.448510 10.383642 9.653908 10.558252 43 H 2.929457 4.299327 4.257882 5.300025 5.282870 44 H 9.812815 8.162292 10.524538 8.998440 10.153314 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279953 3.311367 0.000000 34 H 9.881780 2.593478 1.778241 0.000000 35 H 8.298202 3.058453 4.283871 4.731155 0.000000 36 H 10.024269 2.492571 4.743946 4.530552 1.775879 37 H 9.105316 2.474346 4.898131 4.856639 1.774418 38 H 8.656529 4.034875 2.572727 3.479123 3.481582 39 H 10.487017 4.307071 4.508513 4.617230 3.520235 40 H 13.918206 4.511742 6.141408 4.678049 6.461733 41 H 12.964787 5.797368 6.571423 6.157467 5.546198 42 H 11.838486 4.756463 3.632031 2.540594 6.742335 43 H 6.622781 5.156422 4.671946 5.293530 5.938726 44 H 11.138724 6.907504 4.774813 5.187908 7.120415 45 H 4.583627 6.828185 6.012251 7.076439 6.644638 46 H 4.597344 5.589883 4.283351 5.827659 3.960832 47 H 2.675813 8.947568 7.746810 9.088843 8.163831 48 H 2.675813 8.060008 6.517708 8.175783 6.188251 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980113 4.815737 0.000000 39 H 3.152687 4.691578 2.393515 0.000000 40 H 4.970417 6.179289 6.022931 4.948348 0.000000 41 H 4.520314 6.286938 4.733638 2.493933 4.298068 42 H 6.245957 7.042937 4.522041 5.253985 4.318952 43 H 6.830343 5.623610 6.644757 8.319436 9.355957 44 H 7.183445 8.308051 3.708323 4.557419 6.825440 45 H 7.949691 6.655103 7.500173 9.294540 11.201778 46 H 5.631680 5.100325 4.219304 5.944359 9.440608 47 H 9.706799 8.492861 8.836186 10.724673 13.291488 48 H 7.932243 7.349076 6.309634 8.009349 11.864009 41 42 43 44 45 41 H 0.000000 42 H 6.041819 0.000000 43 H 10.463839 7.606694 0.000000 44 H 5.539517 4.166574 9.360742 0.000000 45 H 11.637236 9.364802 2.295267 10.335012 0.000000 46 H 8.426142 7.827954 4.765970 7.323237 4.294927 47 H 13.175610 11.237193 4.714649 11.497357 2.454826 48 H 10.460099 10.014838 6.315954 8.904644 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241790201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820623100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2900 1143. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000485 -0.000003473 -0.000002377 2 9 0.000000374 -0.000002264 -0.000000366 3 9 -0.000000353 0.000002011 0.000000454 4 8 -0.000000290 0.000001682 0.000000598 5 7 0.000000022 -0.000000839 0.000003232 6 7 -0.000000007 -0.000000419 -0.000001525 7 7 0.000000087 0.000000532 0.000004010 8 7 0.000000228 -0.000000939 0.000005692 9 7 -0.000000424 0.000001910 -0.000000548 10 6 -0.000000011 0.000000123 0.000000211 11 6 0.000000021 -0.000000315 -0.000001750 12 6 0.000000319 -0.000001329 0.000001442 13 6 -0.000000140 0.000000703 0.000000103 14 6 -0.000000259 0.000001080 -0.000003149 15 6 0.000000254 -0.000001260 -0.000001830 16 6 0.000000150 -0.000000566 0.000000053 17 6 -0.000000419 0.000002450 0.000000609 18 6 0.000000187 -0.000001491 -0.000001820 19 6 -0.000000020 -0.000000164 0.000000010 20 6 -0.000000489 0.000002859 0.000000688 21 6 0.000000423 -0.000001598 0.000004225 22 6 0.000000572 -0.000003289 -0.000002109 23 6 -0.000000225 0.000001589 0.000000365 24 6 0.000000159 -0.000000826 -0.000001517 25 6 0.000000088 0.000000621 0.000005730 26 6 0.000000319 -0.000001750 -0.000002066 27 6 -0.000000189 0.000000960 -0.000000925 28 6 0.000000018 -0.000001102 -0.000001726 29 6 -0.000000237 0.000001537 -0.000000474 30 6 -0.000000107 0.000000668 -0.000001154 31 6 -0.000000198 0.000001349 -0.000000765 32 1 0.000000218 -0.000001381 -0.000002136 33 1 0.000000301 -0.000001491 0.000001634 34 1 0.000000427 -0.000002575 0.000001092 35 1 -0.000000445 0.000002174 -0.000002689 36 1 -0.000000367 0.000001739 -0.000003042 37 1 -0.000000217 0.000000698 -0.000004446 38 1 -0.000000275 0.000001842 0.000001907 39 1 -0.000000547 0.000003383 0.000000812 40 1 0.000000211 -0.000001174 -0.000000174 41 1 -0.000000729 0.000004221 0.000000955 42 1 0.000000540 -0.000002799 0.000003726 43 1 0.000000739 -0.000004357 -0.000002327 44 1 -0.000000150 0.000001633 0.000006564 45 1 0.000000470 -0.000003060 -0.000002581 46 1 -0.000000296 0.000001612 -0.000000464 47 1 0.000000292 -0.000001818 -0.000002127 48 1 -0.000000514 0.000002902 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000039 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 51 DE= 3.18D-12 DEPred=-2.31D-11 R=-1.38D-01 Trust test=-1.38D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00318 0.00357 0.00518 0.00592 Eigenvalues --- 0.00853 0.00929 0.01180 0.01419 0.01495 Eigenvalues --- 0.01723 0.01859 0.01951 0.02094 0.02102 Eigenvalues --- 0.02149 0.02159 0.02172 0.02195 0.02204 Eigenvalues --- 0.02214 0.02216 0.02225 0.02230 0.02252 Eigenvalues --- 0.02266 0.02277 0.02288 0.02316 0.02468 Eigenvalues --- 0.02512 0.02697 0.02758 0.03252 0.03926 Eigenvalues --- 0.04942 0.05170 0.05301 0.05573 0.05611 Eigenvalues --- 0.05690 0.05995 0.06420 0.06537 0.06973 Eigenvalues --- 0.07646 0.08334 0.08481 0.09324 0.12387 Eigenvalues --- 0.14695 0.15312 0.15693 0.15940 0.15978 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16028 0.16083 0.16146 0.16415 0.17082 Eigenvalues --- 0.17564 0.19433 0.19965 0.21976 0.22248 Eigenvalues --- 0.22832 0.22981 0.23380 0.23937 0.24027 Eigenvalues --- 0.24272 0.24756 0.24838 0.24982 0.25135 Eigenvalues --- 0.25402 0.25845 0.26003 0.26582 0.27291 Eigenvalues --- 0.28430 0.29108 0.29590 0.30499 0.31959 Eigenvalues --- 0.32576 0.32787 0.33521 0.34515 0.34529 Eigenvalues --- 0.34586 0.34636 0.34705 0.34919 0.35061 Eigenvalues --- 0.35426 0.35489 0.35535 0.35578 0.35655 Eigenvalues --- 0.35734 0.35772 0.36011 0.36063 0.36240 Eigenvalues --- 0.36405 0.40310 0.41411 0.42042 0.42661 Eigenvalues --- 0.43052 0.43553 0.44348 0.45838 0.46370 Eigenvalues --- 0.46633 0.46870 0.47473 0.47737 0.47867 Eigenvalues --- 0.47968 0.49013 0.49857 0.50323 0.51911 Eigenvalues --- 0.52570 0.53633 0.54960 0.56445 0.61096 Eigenvalues --- 0.64808 0.65243 1.28671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.86909672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82254585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00000 -0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 0.00000 -0.00000 -0.00000 1.97338 D14 -2.22345 0.00000 0.00000 -0.00000 -0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01599 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 -0.00000 0.00000 -0.00001 -0.00001 1.25050 D32 -2.98702 -0.00000 0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 0.00000 0.00000 -0.00001 -0.00001 -2.93665 D38 -0.89100 -0.00000 0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00000 -0.00000 0.06359 D50 1.14877 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 0.00000 0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93001 -0.00000 0.00000 -0.00001 -0.00001 1.92999 D64 -1.22226 -0.00000 0.00000 -0.00001 -0.00001 -1.22227 D65 -2.17095 -0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95997 0.00000 0.00000 -0.00001 -0.00001 0.95996 D67 -0.10474 -0.00000 0.00000 -0.00001 -0.00001 -0.10475 D68 3.02618 0.00000 0.00000 -0.00001 -0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92628 -0.00000 0.00000 -0.00006 -0.00006 -2.92634 D90 0.21694 -0.00000 0.00000 -0.00006 -0.00006 0.21688 D91 0.22999 -0.00000 0.00000 -0.00006 -0.00006 0.22992 D92 -2.90998 -0.00000 0.00000 -0.00006 -0.00006 -2.91004 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00001 -0.00001 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.750355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701263 2.596197 2 9 0 -3.549686 -0.999964 1.766486 3 9 0 -6.991851 -0.956890 -1.399029 4 8 0 -0.814830 0.236532 -1.265606 5 7 0 -2.119246 2.019134 0.700703 6 7 0 1.555788 -1.052667 0.249853 7 7 0 -1.848970 2.725774 -0.421562 8 7 0 -3.658826 3.572148 0.623496 9 7 0 8.633205 0.990220 -1.670509 10 6 0 -1.514160 -0.222350 -0.134559 11 6 0 -0.878708 -1.580826 0.288845 12 6 0 -1.367239 0.817527 1.004065 13 6 0 -2.998764 -0.433024 -0.467695 14 6 0 -0.818959 -2.561846 -0.886521 15 6 0 0.489516 -1.408363 0.897824 16 6 0 -3.943042 -0.806166 0.487314 17 6 0 -3.470913 -0.247425 -1.767013 18 6 0 2.659047 -0.984248 1.074819 19 6 0 -5.286132 -0.988491 0.208118 20 6 0 -4.810067 -0.419736 -2.100286 21 6 0 -3.203853 2.529758 1.300525 22 6 0 2.417614 -1.300343 2.383222 23 6 0 -5.695387 -0.787366 -1.100684 24 6 0 3.954101 -0.573982 0.498415 25 6 0 -2.799310 3.644593 -0.421968 26 6 0 5.152283 -0.726559 1.207341 27 6 0 3.990551 -0.017052 -0.785832 28 6 0 6.357721 -0.323886 0.655579 29 6 0 5.190591 0.387122 -1.349167 30 6 0 6.379794 0.236075 -0.627268 31 6 0 7.625998 0.652865 -1.204341 32 1 0 -1.530183 -1.997611 1.061713 33 1 0 -0.313096 1.081628 1.107606 34 1 0 -1.735289 0.429380 1.952638 35 1 0 -0.160354 -2.178875 -1.666812 36 1 0 -1.815121 -2.714650 -1.308430 37 1 0 -0.436393 -3.527054 -0.546645 38 1 0 -1.012757 1.183329 -1.366067 39 1 0 -2.758117 0.033455 -2.532432 40 1 0 -5.983031 -1.275013 0.985237 41 1 0 -5.163967 -0.273224 -3.113414 42 1 0 -3.613212 2.120642 2.212748 43 1 0 3.102531 -1.307167 3.218084 44 1 0 -2.866926 4.390560 -1.200588 45 1 0 5.152785 -1.174152 2.194903 46 1 0 3.064276 0.097088 -1.336170 47 1 0 7.280717 -0.446812 1.210503 48 1 0 5.210257 0.819992 -2.342865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599868 4.266373 6.292666 0.000000 5 N 5.073738 3.506709 6.083409 2.957286 0.000000 6 N 2.560113 5.326239 8.705752 3.094912 4.810936 7 N 5.960623 4.643394 6.400521 2.824567 1.353465 8 N 7.159248 4.714079 5.975939 4.773191 2.188177 9 N 9.348028 12.813923 15.748248 9.486694 11.058776 10 C 3.851057 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107242 6.372498 2.392319 3.829919 12 C 3.663060 2.940686 6.368648 2.407097 1.449622 13 C 5.014811 2.369915 4.133590 2.419614 2.855133 14 C 3.920866 4.115191 6.398683 2.823940 5.019502 15 C 1.745041 4.151689 7.839018 3.014536 4.311871 16 C 5.234255 1.352246 3.588348 3.734388 3.369583 17 C 6.251325 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247161 9.962956 4.362994 5.656178 19 C 6.542594 2.333214 2.343800 4.864677 4.395181 20 C 7.400049 4.108181 2.353821 4.133920 4.586300 21 C 5.942887 3.577101 5.813195 4.189433 1.340483 22 C 1.715558 6.006602 10.146990 5.111225 5.867955 23 C 7.497710 3.587464 1.341106 4.989529 4.889808 24 C 3.981610 7.622093 11.115790 5.148923 6.606870 25 C 7.097821 5.188863 6.301245 4.032960 2.089256 26 C 4.705624 8.724200 12.422810 6.530654 7.789137 27 C 4.968943 8.020949 11.039586 4.835926 6.609498 28 C 6.079612 9.992393 13.521581 7.446510 8.794927 29 C 6.287203 9.382097 12.256457 6.007890 7.765252 30 C 6.759436 10.288461 13.446920 7.222886 8.785015 31 C 8.190471 11.681334 14.707505 8.451311 10.023256 32 H 2.775271 2.360169 6.080145 3.304472 4.075728 33 H 3.334490 3.904186 7.419201 2.568669 2.075251 34 H 3.346090 2.317265 6.386459 3.352839 2.059632 35 H 4.387976 4.966381 6.945092 2.534461 5.202467 36 H 4.787574 3.924790 5.467766 3.116390 5.151487 37 H 3.827535 4.629186 7.092696 3.850285 5.928582 38 H 5.212913 4.584284 6.350684 0.972467 2.488860 39 H 6.458470 4.491685 4.493316 2.328616 3.847628 40 H 6.949006 2.570441 2.608380 5.836211 5.085391 41 H 8.352868 5.191095 2.597629 4.752813 5.391912 42 H 5.822979 3.152994 5.825062 4.845592 2.128032 43 H 2.452440 6.815681 11.105718 6.150789 6.683446 44 H 8.043866 6.190916 6.756449 4.633711 3.130110 45 H 4.439282 8.714752 12.667112 7.041135 8.081593 46 H 4.898210 7.387455 10.111405 3.882253 5.891690 47 H 6.780240 10.858763 14.518128 8.493289 9.731398 48 H 7.108253 9.845588 12.366874 6.148381 8.026385 6 7 8 9 10 6 N 0.000000 7 N 5.130282 0.000000 8 N 6.980024 2.254789 0.000000 9 N 7.612556 10.698038 12.768040 0.000000 10 C 3.203402 2.980923 4.424076 10.334336 0.000000 11 C 2.491434 4.471341 5.864656 10.046185 1.558374 12 C 3.551134 2.430202 3.603351 10.353360 1.548998 13 C 4.652180 3.361868 4.203306 11.780284 1.536037 14 C 3.034533 5.407035 6.926101 10.127942 2.553819 15 C 1.297429 4.929542 6.487641 8.869566 2.546990 16 C 5.509472 4.205447 4.389642 12.885853 2.574302 17 C 5.475755 3.644289 4.509876 12.167611 2.548415 18 C 1.379286 6.027075 7.802561 6.864832 4.411206 19 C 6.842349 5.099641 4.860051 14.184234 3.864217 20 C 6.815268 4.634699 4.967844 13.523841 3.842662 21 C 6.049121 2.199935 1.323611 12.300941 3.533925 22 C 2.314163 6.502320 7.985044 7.766144 4.791674 23 C 7.380642 5.253406 5.111334 14.449674 4.328429 24 C 2.458217 6.738723 8.669643 5.389339 5.515994 25 C 6.440689 1.321883 1.355364 11.802837 4.085029 26 C 3.736028 7.974301 9.821171 4.831787 6.818826 27 C 2.841340 6.461873 8.566303 4.832338 5.546905 28 C 4.873837 8.821022 10.747619 3.509329 7.912088 29 C 4.223938 7.475638 9.609785 3.509784 6.841083 30 C 5.069638 8.599620 10.652121 2.595178 7.922589 31 C 6.470778 9.730607 11.798748 1.159995 9.244075 32 H 3.327950 4.961057 5.978743 10.940139 2.140765 33 H 2.963728 2.720382 4.198924 9.368169 2.164691 34 H 3.990881 3.305023 3.917091 10.997609 2.197736 35 H 2.808397 5.334571 7.110491 9.347185 2.829944 36 H 4.068594 5.512340 6.830477 11.091649 2.771301 37 H 3.275025 6.411621 7.883653 10.194432 3.500353 38 H 3.769390 1.992606 4.082463 9.652697 1.934929 39 H 5.246956 3.539901 4.826335 11.463880 2.713422 40 H 7.577864 5.922486 5.387741 15.027263 4.725764 41 H 7.554747 5.218165 5.569275 13.929832 4.711396 42 H 6.375062 3.227743 2.152829 12.896987 3.924982 43 H 3.356721 7.350442 8.732443 7.730762 5.807829 44 H 7.161906 2.101101 2.150392 12.001506 4.923955 45 H 4.091010 8.430889 10.131198 5.633759 7.126043 46 H 2.472436 5.646812 7.817700 5.649995 4.744259 47 H 5.836499 9.802047 11.669200 3.492064 8.899969 48 H 4.856355 7.560165 9.748554 3.492509 7.154081 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837933 4.492074 17 C 3.567077 3.638467 1.394848 3.628316 4.912650 18 C 3.672788 4.411618 5.890163 4.293273 2.217671 19 C 4.447782 4.387819 2.448943 4.860999 5.831818 20 C 4.744646 4.798008 2.438514 4.689436 6.168601 21 C 4.829772 2.528393 3.456405 6.032853 5.414049 22 C 3.915460 4.551105 6.181999 4.770536 2.436316 23 C 5.075507 5.073314 2.792492 5.193669 6.529372 24 C 4.941022 5.523463 7.021081 5.352733 3.585955 25 C 5.612395 3.475155 4.082748 6.531270 6.171757 26 C 6.160053 6.702961 8.326552 6.588495 4.722505 27 C 5.225898 5.710181 7.008907 5.442196 4.126462 28 C 7.353930 7.816602 9.424301 7.674065 5.972487 29 C 6.587282 6.980550 8.277388 6.710077 5.511156 30 C 7.538318 7.938252 9.403749 7.727717 6.302813 31 C 8.919025 9.261883 10.705483 9.041718 7.719918 32 H 1.093368 2.820438 2.635099 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184178 2.624547 34 H 2.746428 1.088995 2.863236 4.224680 3.072407 35 H 2.167554 4.191489 3.541532 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447506 37 H 2.163675 4.706013 4.018085 1.092474 2.726289 38 H 3.224477 2.424251 2.713649 3.780721 3.754848 39 H 3.754688 3.880222 2.130412 3.633861 4.938888 40 H 5.160678 5.067999 3.424297 5.641547 6.474511 41 H 5.625712 5.706006 3.422495 5.392211 7.024275 42 H 4.987964 2.864161 3.752803 6.272082 5.569136 43 H 4.950312 5.421720 7.181566 5.813784 3.495954 44 H 6.467524 4.458264 4.880725 7.254568 7.021149 45 H 6.338561 6.920665 8.607349 6.861676 4.845962 46 H 4.582924 5.063009 6.147823 4.727751 3.726460 47 H 8.289250 8.742329 10.415578 8.629927 6.866059 48 H 7.054454 7.380068 8.513186 7.064645 6.144349 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630570 6.796715 0.000000 19 C 1.383866 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512279 4.146547 6.839062 4.231704 4.779640 22 C 6.655571 7.280648 1.367525 8.010995 8.550830 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900564 7.769791 1.475712 9.254081 9.142631 25 C 4.684460 4.172289 7.311648 5.295919 4.835149 26 C 9.124128 9.134323 2.510018 10.489402 10.501569 27 C 8.073754 7.529226 2.484028 9.380218 8.907347 28 C 10.313419 10.123085 3.780480 11.671385 11.503194 29 C 9.392542 8.694762 3.763652 10.680785 10.061231 30 C 10.435013 9.928203 4.269689 11.759730 11.305435 31 C 11.782748 11.147581 5.704850 13.092448 12.514348 32 H 2.751611 3.851139 4.310073 3.981720 4.821366 33 H 4.138241 4.472318 3.619745 5.461278 5.724283 34 H 2.923683 4.160080 4.698840 4.202642 5.157660 35 H 4.564353 3.834102 4.110073 5.586231 4.990221 36 H 3.375657 3.006518 5.356524 4.162627 3.855305 37 H 4.557290 4.631801 4.321662 5.525752 5.585540 38 H 3.997459 2.872342 4.913090 5.045453 4.186701 39 H 3.350802 1.082976 6.587385 3.865986 2.145374 40 H 2.151581 3.865431 8.647432 1.082440 3.409956 41 H 3.839261 2.163305 8.902044 3.399868 1.083115 42 H 3.413520 4.633195 7.090589 4.060039 5.146674 43 H 7.572860 8.317717 2.212361 8.918022 9.575062 44 H 5.568931 4.711320 8.037562 6.063926 5.265377 45 H 9.262038 9.535396 2.740325 10.627925 10.875488 46 H 7.296812 6.558431 2.673269 8.561111 7.928194 47 H 11.252774 11.158088 4.654792 12.618395 12.535914 48 H 9.717879 8.765483 4.630823 10.952274 10.099637 21 22 23 24 25 21 C 0.000000 22 C 6.887873 0.000000 23 C 4.793419 8.844294 0.000000 24 C 7.843015 2.537891 9.783419 0.000000 25 C 2.091290 7.716073 5.337619 8.015738 0.000000 26 C 8.968683 3.031557 11.090655 1.400534 9.218972 27 C 7.911926 3.763492 9.721621 1.400282 7.722840 28 C 9.999146 4.411650 12.189203 2.421701 10.037985 29 C 9.059715 4.946480 10.951971 2.422021 8.678095 30 C 10.041098 5.207927 12.127718 2.794161 9.793676 31 C 11.273098 6.619131 13.399414 4.229345 10.874263 32 H 4.832729 4.221099 4.846605 5.693979 5.970465 33 H 3.238946 3.841583 6.110543 4.617481 3.884539 34 H 2.644526 4.519286 5.146419 5.957404 4.136241 35 H 6.343437 4.880627 5.735276 4.918601 6.513563 36 H 6.019887 5.791770 4.337517 6.413351 6.495723 37 H 6.910560 4.657008 5.955659 5.393443 7.551917 38 H 3.704657 5.656256 5.087346 5.588749 3.184481 39 H 4.595843 7.261602 3.369154 7.389783 4.182831 40 H 4.722237 8.516210 2.161390 9.973717 6.026511 41 H 5.584050 9.420634 2.144255 9.811979 5.308933 42 H 1.080325 6.935637 4.875531 8.213658 3.150649 43 H 7.626893 1.079885 9.814546 2.942675 8.520659 44 H 3.135550 8.553153 5.900940 8.605795 1.080411 45 H 9.184348 2.744549 11.344309 2.162202 9.659407 46 H 7.222152 4.025526 8.807350 2.146585 6.913913 47 H 10.899279 5.074797 13.184720 3.404352 11.000523 48 H 9.327102 5.884775 11.093227 3.404991 8.707547 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803832 6.149353 8.073743 7.527821 8.391051 33 H 5.757591 4.828414 6.832246 6.067012 6.965595 34 H 7.023554 6.362686 8.230831 7.672777 8.517503 35 H 6.212414 4.762312 7.163783 5.942882 7.048842 36 H 7.669832 6.423081 8.738903 7.661765 8.736554 37 H 6.492498 5.654658 7.606945 6.901287 7.786401 38 H 6.948223 5.177903 7.789909 6.254258 7.489520 39 H 8.782821 6.971204 9.663830 8.044075 9.336601 40 H 11.151024 10.207424 12.381739 11.535248 12.558782 41 H 11.193723 9.449257 12.122588 10.524518 11.819421 42 H 9.270993 8.448576 10.383641 9.653977 10.558288 43 H 2.929450 4.299339 4.257879 5.300037 5.282876 44 H 9.812784 8.162356 10.524517 8.998509 10.153337 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279985 3.311362 0.000000 34 H 9.881809 2.593473 1.778241 0.000000 35 H 8.298187 3.058453 4.283877 4.731156 0.000000 36 H 10.024256 2.492571 4.743947 4.530548 1.775879 37 H 9.105297 2.474347 4.898133 4.856637 1.774418 38 H 8.656537 4.034875 2.572727 3.479123 3.481587 39 H 10.487008 4.307078 4.508511 4.617228 3.520237 40 H 13.918212 4.511746 6.141408 4.678048 6.461726 41 H 12.964775 5.797376 6.571421 6.157464 5.546197 42 H 11.838527 4.756459 3.632032 2.540595 6.742334 43 H 6.622788 5.156422 4.671934 5.293529 5.938729 44 H 11.138753 6.907504 4.774812 5.187907 7.120419 45 H 4.583627 6.828197 6.012206 7.076410 6.644679 46 H 4.597344 5.589871 4.283457 5.827735 3.960754 47 H 2.675814 8.947574 7.746788 9.088831 8.163855 48 H 2.675812 8.059998 6.517793 8.175851 6.188191 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815740 0.000000 39 H 3.152698 4.691585 2.393512 0.000000 40 H 4.970406 6.179284 6.022931 4.948349 0.000000 41 H 4.520321 6.286944 4.733636 2.493933 4.298068 42 H 6.245950 7.042934 4.522040 5.253977 4.318947 43 H 6.830347 5.623617 6.644742 8.319429 9.355965 44 H 7.183449 8.308053 3.708323 4.557413 6.825442 45 H 7.949729 6.655160 7.500142 9.294535 11.201780 46 H 5.631621 5.100239 4.219361 5.944355 9.440623 47 H 9.706822 8.492894 8.836163 10.724664 13.291489 48 H 7.932193 7.349005 6.309679 8.009342 11.864021 41 42 43 44 45 41 H 0.000000 42 H 6.041808 0.000000 43 H 10.463837 7.606693 0.000000 44 H 5.539511 4.166573 9.360725 0.000000 45 H 11.637236 9.364758 2.295242 10.334948 0.000000 46 H 8.426132 7.828055 4.765986 7.323349 4.294927 47 H 13.175604 11.237171 4.714641 11.497312 2.454825 48 H 10.460085 10.014934 6.315970 8.904753 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9239075784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817908723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000003462 -0.000002319 2 9 0.000000379 -0.000002278 -0.000000374 3 9 -0.000000364 0.000002004 0.000000456 4 8 -0.000000249 0.000001629 0.000000660 5 7 0.000000222 -0.000000939 0.000003265 6 7 0.000000034 -0.000000451 -0.000001589 7 7 -0.000000030 0.000000591 0.000004185 8 7 0.000000357 -0.000000670 0.000005655 9 7 -0.000000383 0.000001917 -0.000000547 10 6 -0.000000027 0.000000161 0.000000189 11 6 0.000000048 -0.000000439 -0.000001806 12 6 0.000000306 -0.000001292 0.000001517 13 6 -0.000000134 0.000000657 0.000000245 14 6 -0.000000290 0.000001201 -0.000003047 15 6 0.000000163 -0.000001156 -0.000001852 16 6 0.000000141 -0.000000567 -0.000000052 17 6 -0.000000388 0.000002405 0.000000597 18 6 0.000000222 -0.000001509 -0.000001780 19 6 -0.000000012 -0.000000161 -0.000000011 20 6 -0.000000502 0.000002871 0.000000671 21 6 0.000000392 -0.000001714 0.000004161 22 6 0.000000539 -0.000003240 -0.000002165 23 6 -0.000000225 0.000001578 0.000000438 24 6 0.000000125 -0.000000828 -0.000001580 25 6 -0.000000066 0.000000595 0.000005535 26 6 0.000000250 -0.000001723 -0.000002044 27 6 -0.000000166 0.000000871 -0.000000821 28 6 0.000000152 -0.000001077 -0.000001829 29 6 -0.000000316 0.000001604 -0.000000539 30 6 -0.000000154 0.000000587 -0.000000981 31 6 -0.000000173 0.000001369 -0.000000823 32 1 0.000000173 -0.000001406 -0.000002171 33 1 0.000000288 -0.000001460 0.000001631 34 1 0.000000459 -0.000002547 0.000001076 35 1 -0.000000428 0.000002179 -0.000002734 36 1 -0.000000378 0.000001741 -0.000003055 37 1 -0.000000207 0.000000706 -0.000004449 38 1 -0.000000257 0.000001798 0.000001919 39 1 -0.000000611 0.000003365 0.000000787 40 1 0.000000207 -0.000001164 -0.000000185 41 1 -0.000000715 0.000004220 0.000000949 42 1 0.000000546 -0.000002869 0.000003765 43 1 0.000000720 -0.000004369 -0.000002331 44 1 -0.000000152 0.000001623 0.000006589 45 1 0.000000484 -0.000003119 -0.000002614 46 1 -0.000000295 0.000001680 -0.000000439 47 1 0.000000279 -0.000001861 -0.000002165 48 1 -0.000000508 0.000002949 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006589 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000038 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 52 DE= 1.18D-11 DEPred=-1.75D-11 R=-6.75D-01 Trust test=-6.75D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00320 0.00358 0.00503 0.00592 Eigenvalues --- 0.00850 0.00936 0.01181 0.01426 0.01499 Eigenvalues --- 0.01725 0.01861 0.01951 0.02097 0.02102 Eigenvalues --- 0.02148 0.02159 0.02174 0.02196 0.02204 Eigenvalues --- 0.02214 0.02216 0.02225 0.02231 0.02251 Eigenvalues --- 0.02266 0.02277 0.02288 0.02316 0.02469 Eigenvalues --- 0.02512 0.02696 0.02782 0.03281 0.03921 Eigenvalues --- 0.04940 0.05160 0.05304 0.05575 0.05612 Eigenvalues --- 0.05690 0.06013 0.06447 0.06548 0.06961 Eigenvalues --- 0.07647 0.08342 0.08427 0.09326 0.12377 Eigenvalues --- 0.14685 0.15257 0.15597 0.15942 0.15976 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16030 0.16088 0.16144 0.16416 0.17106 Eigenvalues --- 0.17551 0.19499 0.20079 0.21969 0.22251 Eigenvalues --- 0.22823 0.23029 0.23369 0.23940 0.24011 Eigenvalues --- 0.24256 0.24762 0.24805 0.24982 0.25131 Eigenvalues --- 0.25403 0.25852 0.25996 0.26555 0.27367 Eigenvalues --- 0.28424 0.29169 0.29630 0.30421 0.31961 Eigenvalues --- 0.32549 0.32789 0.33671 0.34513 0.34528 Eigenvalues --- 0.34592 0.34629 0.34710 0.34891 0.35062 Eigenvalues --- 0.35428 0.35490 0.35534 0.35578 0.35657 Eigenvalues --- 0.35738 0.35771 0.36014 0.36060 0.36225 Eigenvalues --- 0.36461 0.40340 0.41366 0.42042 0.42652 Eigenvalues --- 0.43070 0.43549 0.44371 0.45845 0.46313 Eigenvalues --- 0.46569 0.46850 0.47487 0.47732 0.47872 Eigenvalues --- 0.47964 0.49087 0.49865 0.50388 0.51906 Eigenvalues --- 0.52554 0.53630 0.54979 0.56428 0.61115 Eigenvalues --- 0.64701 0.65492 1.28592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.29643345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84348071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 0.00000 -0.00000 -0.00000 -0.75743 D7 1.35575 0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 -0.00000 0.00000 -0.00000 -0.00000 1.97337 D14 -2.22345 0.00000 0.00000 -0.00000 -0.00000 -2.22346 D15 -0.16033 0.00000 0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 -0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06359 -0.00000 0.00000 0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99928 0.00000 0.00000 0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17095 D66 0.95996 -0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10474 D68 3.02617 -0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92634 0.00000 0.00000 0.00007 0.00007 -2.92627 D90 0.21688 0.00000 0.00000 0.00007 0.00007 0.21695 D91 0.22992 0.00000 0.00000 0.00007 0.00007 0.22999 D92 -2.91004 0.00000 0.00000 0.00007 0.00007 -2.90997 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00001 0.00001 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.999758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701269 2.596201 2 9 0 -3.549682 -0.999943 1.766496 3 9 0 -6.991854 -0.956901 -1.399011 4 8 0 -0.814831 0.236515 -1.265615 5 7 0 -2.119237 2.019140 0.700680 6 7 0 1.555785 -1.052666 0.249858 7 7 0 -1.848962 2.725768 -0.421593 8 7 0 -3.658814 3.572157 0.623461 9 7 0 8.633199 0.990247 -1.670492 10 6 0 -1.514160 -0.222354 -0.134562 11 6 0 -0.878710 -1.580828 0.288853 12 6 0 -1.367233 0.817534 1.004052 13 6 0 -2.998765 -0.433028 -0.467692 14 6 0 -0.818963 -2.561856 -0.886506 15 6 0 0.489514 -1.408363 0.897830 16 6 0 -3.943041 -0.806158 0.487323 17 6 0 -3.470917 -0.247444 -1.767011 18 6 0 2.659046 -0.984251 1.074822 19 6 0 -5.286132 -0.988485 0.208132 20 6 0 -4.810072 -0.419757 -2.100279 21 6 0 -3.203841 2.529772 1.300499 22 6 0 2.417616 -1.300350 2.383224 23 6 0 -5.695390 -0.787374 -1.100671 24 6 0 3.954099 -0.573981 0.498419 25 6 0 -2.799300 3.644589 -0.422006 26 6 0 5.152290 -0.726633 1.207312 27 6 0 3.990537 -0.016970 -0.785793 28 6 0 6.357727 -0.323953 0.655553 29 6 0 5.190575 0.387213 -1.349125 30 6 0 6.379788 0.236090 -0.627258 31 6 0 7.625992 0.652886 -1.204328 32 1 0 -1.530187 -1.997605 1.061723 33 1 0 -0.313088 1.081633 1.107587 34 1 0 -1.735281 0.429397 1.952630 35 1 0 -0.160357 -2.178892 -1.666800 36 1 0 -1.815125 -2.714662 -1.308414 37 1 0 -0.436399 -3.527063 -0.546623 38 1 0 -1.012757 1.183311 -1.366085 39 1 0 -2.758122 0.033425 -2.532435 40 1 0 -5.983030 -1.274997 0.985256 41 1 0 -5.163973 -0.273257 -3.113408 42 1 0 -3.613199 2.120666 2.212727 43 1 0 3.102535 -1.307174 3.218084 44 1 0 -2.866916 4.390548 -1.200634 45 1 0 5.152799 -1.174294 2.194844 46 1 0 3.064254 0.097229 -1.336105 47 1 0 7.280732 -0.446939 1.210450 48 1 0 5.210233 0.820147 -2.342795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073754 3.506708 6.083414 2.957286 0.000000 6 N 2.560114 5.326234 8.705750 3.094910 4.810927 7 N 5.960638 4.643394 6.400526 2.824568 1.353465 8 N 7.159264 4.714078 5.975945 4.773191 2.188177 9 N 9.348026 12.813912 15.748250 9.486691 11.058750 10 C 3.851064 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107242 6.372496 2.392318 3.829919 12 C 3.663074 2.940685 6.368650 2.407097 1.449622 13 C 5.014815 2.369915 4.133590 2.419615 2.855134 14 C 3.920860 4.115194 6.398682 2.823937 5.019502 15 C 1.745041 4.151686 7.839016 3.014537 4.311870 16 C 5.234256 1.352246 3.588348 3.734388 3.369584 17 C 6.251328 3.613604 3.610506 2.745980 3.613024 18 C 2.534341 6.247156 9.962955 4.362996 5.656175 19 C 6.542594 2.333214 2.343799 4.864678 4.395184 20 C 7.400049 4.108181 2.353821 4.133922 4.586304 21 C 5.942902 3.577100 5.813199 4.189432 1.340483 22 C 1.715558 6.006600 10.146989 5.111232 5.867964 23 C 7.497709 3.587464 1.341106 4.989530 4.889812 24 C 3.981609 7.622086 11.115789 5.148923 6.606860 25 C 7.097837 5.188862 6.301250 4.032960 2.089257 26 C 4.705625 8.724202 12.422809 6.530663 7.789162 27 C 4.968939 8.020931 11.039585 4.835912 6.609439 28 C 6.079612 9.992393 13.521582 7.446516 8.794944 29 C 6.287199 9.382079 12.256456 6.007877 7.765194 30 C 6.759434 10.288451 13.446920 7.222884 8.784994 31 C 8.190469 11.681324 14.707506 8.451308 10.023232 32 H 2.775271 2.360169 6.080139 3.304471 4.075730 33 H 3.334508 3.904185 7.419203 2.568669 2.075251 34 H 3.346103 2.317264 6.386461 3.352840 2.059632 35 H 4.387971 4.966384 6.945094 2.534458 5.202466 36 H 4.787569 3.924796 5.467765 3.116386 5.151487 37 H 3.827524 4.629189 7.092693 3.850283 5.928581 38 H 5.212925 4.584284 6.350685 0.972467 2.488860 39 H 6.458474 4.491685 4.493316 2.328617 3.847632 40 H 6.949005 2.570442 2.608379 5.836212 5.085393 41 H 8.352869 5.191095 2.597629 4.752814 5.391917 42 H 5.822993 3.152992 5.825065 4.845591 2.128032 43 H 2.452441 6.815680 11.105717 6.150796 6.683457 44 H 8.043882 6.190915 6.756455 4.633710 3.130111 45 H 4.439284 8.714761 12.667109 7.041148 8.081649 46 H 4.898205 7.387427 10.111402 3.882225 5.891588 47 H 6.780242 10.858769 14.518129 8.493300 9.731435 48 H 7.108248 9.845564 12.366874 6.148361 8.026298 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612557 10.698013 12.768009 0.000000 10 C 3.203398 2.980923 4.424076 10.334330 0.000000 11 C 2.491434 4.471341 5.864656 10.046187 1.558373 12 C 3.551125 2.430203 3.603352 10.353340 1.548998 13 C 4.652177 3.361869 4.203306 11.780281 1.536037 14 C 3.034536 5.407034 6.926101 10.127953 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509469 4.205449 4.389643 12.885847 2.574303 17 C 5.475753 3.644294 4.509879 12.167613 2.548415 18 C 1.379286 6.027075 7.802559 6.864831 4.411206 19 C 6.842345 5.099644 4.860053 14.184230 3.864217 20 C 6.815266 4.634704 4.967850 13.523844 3.842662 21 C 6.049111 2.199935 1.323611 12.300913 3.533924 22 C 2.314163 6.502331 7.985054 7.766140 4.791678 23 C 7.380640 5.253410 5.111339 14.449674 4.328429 24 C 2.458217 6.738715 8.669633 5.389338 5.515991 25 C 6.440681 1.321883 1.355364 11.802809 4.085028 26 C 3.736022 7.974330 9.821203 4.831787 6.818832 27 C 2.841347 6.461811 8.566236 4.832338 5.546889 28 C 4.873834 8.821042 10.747641 3.509328 7.912092 29 C 4.223943 7.475577 9.609717 3.509784 6.841067 30 C 5.069638 8.599601 10.652097 2.595178 7.922584 31 C 6.470778 9.730584 11.798720 1.159995 9.244069 32 H 3.327951 4.961058 5.978743 10.940140 2.140764 33 H 2.963717 2.720383 4.198925 9.368145 2.164691 34 H 3.990872 3.305023 3.917092 10.997588 2.197736 35 H 2.808399 5.334568 7.110490 9.347197 2.829943 36 H 4.068596 5.512338 6.830477 11.091660 2.771301 37 H 3.275030 6.411619 7.883652 10.194449 3.500352 38 H 3.769386 1.992606 4.082462 9.652689 1.934928 39 H 5.246956 3.539907 4.826339 11.463885 2.713423 40 H 7.577861 5.922488 5.387743 15.027258 4.725765 41 H 7.554746 5.218172 5.569282 13.929839 4.711396 42 H 6.375052 3.227743 2.152829 12.896957 3.924981 43 H 3.356721 7.350456 8.732456 7.730754 5.807835 44 H 7.161898 2.101101 2.150393 12.001478 4.923954 45 H 4.090999 8.430948 10.131267 5.633759 7.126055 46 H 2.472451 5.646702 7.817587 5.649995 4.744229 47 H 5.836493 9.802089 11.669248 3.492062 8.899978 48 H 4.856363 7.560069 9.748448 3.492509 7.154059 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910893 3.075524 0.000000 15 C 1.507526 2.900587 3.870919 2.495299 0.000000 16 C 3.166959 3.088394 1.393893 3.837935 4.492072 17 C 3.567075 3.638469 1.394848 3.628313 4.912650 18 C 3.672787 4.411615 5.890162 4.293273 2.217671 19 C 4.447781 4.387820 2.448943 4.861001 5.831815 20 C 4.744644 4.798010 2.438515 4.689434 6.168599 21 C 4.829772 2.528393 3.456406 6.032853 5.414048 22 C 3.915460 4.551112 6.182002 4.770532 2.436316 23 C 5.075505 5.073316 2.792492 5.193668 6.529370 24 C 4.941022 5.523454 7.021079 5.352736 3.585955 25 C 5.612394 3.475155 4.082748 6.531268 6.171757 26 C 6.160047 6.702980 8.326556 6.588473 4.722500 27 C 5.225905 5.710135 7.008897 5.442231 4.126466 28 C 7.353926 7.816613 9.424304 7.674049 5.972484 29 C 6.587289 6.980506 8.277379 6.710110 5.511159 30 C 7.538319 7.938235 9.403746 7.727725 6.302813 31 C 8.919026 9.261865 10.705480 9.041728 7.719918 32 H 1.093368 2.820441 2.635096 2.149375 2.110275 33 H 2.842349 1.091645 3.462450 4.184176 2.624547 34 H 2.746429 1.088995 2.863237 4.224681 3.072406 35 H 2.167554 4.191487 3.541534 1.090542 2.755608 36 H 2.171109 4.245528 2.704379 1.092563 3.447505 37 H 2.163675 4.706013 4.018084 1.092474 2.726289 38 H 3.224477 2.424252 2.713649 3.780718 3.754851 39 H 3.754686 3.880224 2.130412 3.633856 4.938888 40 H 5.160677 5.068000 3.424297 5.641550 6.474508 41 H 5.625709 5.706009 3.422495 5.392207 7.024273 42 H 4.987964 2.864161 3.752803 6.272082 5.569134 43 H 4.950313 5.421729 7.181569 5.813780 3.495954 44 H 6.467524 4.458264 4.880725 7.254565 7.021149 45 H 6.338547 6.920706 8.607355 6.861631 4.845953 46 H 4.582939 5.062929 6.147805 4.727816 3.726467 47 H 8.289242 8.742355 10.415584 8.629899 6.866054 48 H 7.054465 7.380003 8.513172 7.064696 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796715 0.000000 19 C 1.383865 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512279 4.146550 6.839059 4.231706 4.779644 22 C 6.655571 7.280651 1.367525 8.010993 8.550832 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900560 7.769791 1.475712 9.254077 9.142631 25 C 4.684461 4.172293 7.311648 5.295921 4.835154 26 C 9.124130 9.134326 2.510017 10.489403 10.501571 27 C 8.073742 7.529223 2.484027 9.380209 8.907347 28 C 10.313421 10.123088 3.780479 11.671385 11.503196 29 C 9.392530 8.694760 3.763652 10.680777 10.061231 30 C 10.435007 9.928204 4.269688 11.759726 11.305437 31 C 11.782742 11.147582 5.704849 13.092444 12.514351 32 H 2.751608 3.851134 4.310073 3.981716 4.821360 33 H 4.138241 4.472319 3.619741 5.461279 5.724285 34 H 2.923684 4.160081 4.698835 4.202643 5.157662 35 H 4.564356 3.834102 4.110072 5.586234 4.990222 36 H 3.375660 3.006513 5.356523 4.162630 3.855301 37 H 4.557291 4.631797 4.321661 5.525752 5.585536 38 H 3.997459 2.872343 4.913093 5.045453 4.186702 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865431 8.647428 1.082440 3.409955 41 H 3.839261 2.163305 8.902045 3.399868 1.083115 42 H 3.413520 4.633197 7.090585 4.060040 5.146677 43 H 7.572861 8.317721 2.212360 8.918022 9.575064 44 H 5.568932 4.711324 8.037562 6.063928 5.265382 45 H 9.262044 9.535398 2.740323 10.627927 10.875487 46 H 7.296792 6.558425 2.673268 8.561097 7.928193 47 H 11.252779 11.158092 4.654791 12.618398 12.535917 48 H 9.717863 8.765480 4.630822 10.952263 10.099638 21 22 23 24 25 21 C 0.000000 22 C 6.887881 0.000000 23 C 4.793422 8.844294 0.000000 24 C 7.843005 2.537890 9.783417 0.000000 25 C 2.091290 7.716084 5.337623 8.015729 0.000000 26 C 8.968711 3.031561 11.090655 1.400533 9.219005 27 C 7.911864 3.763485 9.721618 1.400282 7.722775 28 C 9.999164 4.411652 12.189204 2.421700 10.038008 29 C 9.059652 4.946474 10.951969 2.422021 8.678028 30 C 10.041075 5.207923 12.127717 2.794160 9.793654 31 C 11.273072 6.619127 13.399414 4.229344 10.874237 32 H 4.832729 4.221099 4.846599 5.693980 5.970465 33 H 3.238946 3.841593 6.110545 4.617470 3.884540 34 H 2.644526 4.519291 5.146421 5.957394 4.136241 35 H 6.343436 4.880622 5.735278 4.918603 6.513560 36 H 6.019887 5.791767 4.337516 6.413353 6.495721 37 H 6.910560 4.657001 5.955656 5.393448 7.551915 38 H 3.704657 5.656266 5.087347 5.588748 3.184480 39 H 4.595846 7.261606 3.369154 7.389785 4.182836 40 H 4.722238 8.516208 2.161390 9.973713 6.026512 41 H 5.584054 9.420636 2.144255 9.811981 5.308939 42 H 1.080325 6.935643 4.875534 8.213646 3.150650 43 H 7.626904 1.079885 9.814547 2.942671 8.520674 44 H 3.135550 8.553165 5.900944 8.605787 1.080411 45 H 9.184410 2.744559 11.344308 2.162202 9.659473 46 H 7.222047 4.025516 8.807344 2.146585 6.913799 47 H 10.899321 5.074801 13.184723 3.404352 11.000571 48 H 9.327007 5.884767 11.093223 3.404991 8.707441 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149360 8.073739 7.527827 8.391052 33 H 5.757615 4.828355 6.832260 6.066957 6.965575 34 H 7.023570 6.362641 8.230839 7.672734 8.517484 35 H 6.212390 4.762353 7.163766 5.942919 7.048850 36 H 7.669811 6.423113 8.738888 7.661796 8.736562 37 H 6.492468 5.654708 7.606924 6.901334 7.786414 38 H 6.948241 5.177873 7.789923 6.254230 7.489514 39 H 8.782825 6.971205 9.663834 8.044077 9.336604 40 H 11.151025 10.207413 12.381739 11.535238 12.558776 41 H 11.193724 9.449261 12.122591 10.524523 11.819425 42 H 9.271018 8.448516 10.383656 9.653916 10.558264 43 H 2.929458 4.299326 4.257882 5.300024 5.282869 44 H 9.812819 8.162290 10.524542 8.998439 10.153316 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279962 3.311365 0.000000 34 H 9.881789 2.593476 1.778241 0.000000 35 H 8.298197 3.058453 4.283874 4.731155 0.000000 36 H 10.024265 2.492571 4.743946 4.530551 1.775879 37 H 9.105312 2.474346 4.898131 4.856638 1.774418 38 H 8.656529 4.034875 2.572728 3.479123 3.481584 39 H 10.487012 4.307074 4.508513 4.617230 3.520235 40 H 13.918207 4.511742 6.141409 4.678049 6.461729 41 H 12.964780 5.797370 6.571424 6.157467 5.546197 42 H 11.838499 4.756460 3.632032 2.540594 6.742333 43 H 6.622781 5.156423 4.671946 5.293536 5.938725 44 H 11.138727 6.907503 4.774813 5.187908 7.120416 45 H 4.583627 6.828185 6.012259 7.076450 6.644632 46 H 4.597344 5.589883 4.283354 5.827662 3.960833 47 H 2.675813 8.947568 7.746820 9.088855 8.163824 48 H 2.675813 8.060008 6.517714 8.175789 6.188250 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980114 4.815738 0.000000 39 H 3.152689 4.691580 2.393514 0.000000 40 H 4.970411 6.179285 6.022931 4.948348 0.000000 41 H 4.520315 6.286938 4.733637 2.493933 4.298068 42 H 6.245951 7.042934 4.522039 5.253980 4.318948 43 H 6.830343 5.623609 6.644754 8.319434 9.355963 44 H 7.183445 8.308051 3.708322 4.557418 6.825444 45 H 7.949686 6.655096 7.500173 9.294537 11.201782 46 H 5.631681 5.100328 4.219300 5.944353 9.440607 47 H 9.706794 8.492855 8.836187 10.724669 13.291492 48 H 7.932242 7.349077 6.309632 8.009343 11.864008 41 42 43 44 45 41 H 0.000000 42 H 6.041811 0.000000 43 H 10.463840 7.606702 0.000000 44 H 5.539518 4.166574 9.360740 0.000000 45 H 11.637233 9.364818 2.295269 10.335017 0.000000 46 H 8.426137 7.827956 4.765968 7.323232 4.294926 47 H 13.175606 11.237210 4.714650 11.497363 2.454827 48 H 10.460092 10.014844 6.315953 8.904641 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240965549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819798407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3449 3289. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3121 594. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000489 -0.000003448 -0.000002347 2 9 0.000000388 -0.000002256 -0.000000323 3 9 -0.000000418 0.000002019 0.000000434 4 8 -0.000000396 0.000001739 0.000000556 5 7 -0.000000077 -0.000000871 0.000003262 6 7 -0.000000098 -0.000000464 -0.000001496 7 7 0.000000082 0.000000519 0.000003985 8 7 0.000000268 -0.000000973 0.000005590 9 7 -0.000000510 0.000001874 -0.000000502 10 6 -0.000000010 0.000000121 0.000000303 11 6 0.000000023 -0.000000273 -0.000001760 12 6 0.000000325 -0.000001391 0.000001375 13 6 -0.000000140 0.000000688 0.000000205 14 6 -0.000000263 0.000001106 -0.000003132 15 6 0.000000319 -0.000001266 -0.000001914 16 6 0.000000287 -0.000000507 -0.000000032 17 6 -0.000000442 0.000002457 0.000000563 18 6 0.000000273 -0.000001445 -0.000001740 19 6 -0.000000204 -0.000000160 -0.000000154 20 6 -0.000000451 0.000002854 0.000000667 21 6 0.000000503 -0.000001557 0.000004282 22 6 0.000000571 -0.000003327 -0.000002150 23 6 -0.000000122 0.000001544 0.000000562 24 6 0.000000131 -0.000000842 -0.000001547 25 6 0.000000068 0.000000645 0.000005761 26 6 0.000000281 -0.000001759 -0.000002118 27 6 -0.000000208 0.000000943 -0.000000828 28 6 -0.000000009 -0.000001089 -0.000001785 29 6 -0.000000210 0.000001533 -0.000000471 30 6 -0.000000125 0.000000646 -0.000001084 31 6 -0.000000043 0.000001417 -0.000000857 32 1 0.000000228 -0.000001431 -0.000002111 33 1 0.000000314 -0.000001475 0.000001625 34 1 0.000000425 -0.000002558 0.000001072 35 1 -0.000000459 0.000002161 -0.000002675 36 1 -0.000000380 0.000001726 -0.000003055 37 1 -0.000000204 0.000000683 -0.000004461 38 1 -0.000000222 0.000001848 0.000001896 39 1 -0.000000535 0.000003409 0.000000811 40 1 0.000000247 -0.000001175 -0.000000165 41 1 -0.000000723 0.000004231 0.000000956 42 1 0.000000510 -0.000002824 0.000003740 43 1 0.000000732 -0.000004352 -0.000002332 44 1 -0.000000159 0.000001636 0.000006572 45 1 0.000000468 -0.000003051 -0.000002545 46 1 -0.000000309 0.000001605 -0.000000486 47 1 0.000000291 -0.000001805 -0.000002115 48 1 -0.000000507 0.000002897 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000051 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 DE= -5.46D-12 DEPred=-2.00D-11 R= 2.73D-01 Trust test= 2.73D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00185 0.00317 0.00356 0.00523 0.00591 Eigenvalues --- 0.00854 0.00930 0.01199 0.01430 0.01497 Eigenvalues --- 0.01722 0.01860 0.01950 0.02094 0.02102 Eigenvalues --- 0.02149 0.02162 0.02173 0.02195 0.02205 Eigenvalues --- 0.02214 0.02216 0.02225 0.02234 0.02252 Eigenvalues --- 0.02266 0.02277 0.02288 0.02317 0.02472 Eigenvalues --- 0.02513 0.02695 0.02773 0.03247 0.03928 Eigenvalues --- 0.04945 0.05183 0.05297 0.05570 0.05612 Eigenvalues --- 0.05691 0.05989 0.06437 0.06537 0.06979 Eigenvalues --- 0.07648 0.08326 0.08484 0.09320 0.12386 Eigenvalues --- 0.14622 0.15304 0.15651 0.15941 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16029 0.16087 0.16145 0.16423 0.17105 Eigenvalues --- 0.17552 0.19528 0.20048 0.21972 0.22232 Eigenvalues --- 0.22823 0.22961 0.23348 0.23924 0.24043 Eigenvalues --- 0.24259 0.24754 0.24834 0.24989 0.25147 Eigenvalues --- 0.25402 0.25847 0.26016 0.26570 0.27327 Eigenvalues --- 0.28474 0.29132 0.29636 0.30544 0.31964 Eigenvalues --- 0.32538 0.32847 0.33724 0.34515 0.34528 Eigenvalues --- 0.34587 0.34647 0.34778 0.34913 0.35059 Eigenvalues --- 0.35445 0.35489 0.35541 0.35579 0.35654 Eigenvalues --- 0.35733 0.35774 0.36016 0.36061 0.36220 Eigenvalues --- 0.36509 0.40314 0.41427 0.42042 0.42660 Eigenvalues --- 0.43065 0.43550 0.44294 0.45820 0.46355 Eigenvalues --- 0.46611 0.46863 0.47513 0.47736 0.47875 Eigenvalues --- 0.47968 0.49062 0.49864 0.50339 0.51973 Eigenvalues --- 0.52545 0.53620 0.54981 0.56412 0.61175 Eigenvalues --- 0.64829 0.65546 1.28718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.60932938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48200 0.51800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02794 D11 1.05841 -0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97337 -0.00000 0.00000 0.00000 0.00000 1.97338 D14 -2.22346 0.00000 0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 -0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 -0.00000 -0.00000 -0.00000 1.25050 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 0.00000 -0.00000 -0.00000 -0.00000 0.06359 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 -0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 -0.00000 -0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00001 -0.00000 -0.00001 1.93000 D64 -1.22226 -0.00000 -0.00000 -0.00000 -0.00001 -1.22227 D65 -2.17095 -0.00000 -0.00001 -0.00000 -0.00001 -2.17096 D66 0.95997 0.00000 -0.00000 -0.00000 -0.00001 0.95996 D67 -0.10474 -0.00000 -0.00001 -0.00000 -0.00001 -0.10475 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92627 -0.00000 -0.00003 0.00000 -0.00003 -2.92630 D90 0.21695 -0.00000 -0.00003 0.00000 -0.00003 0.21692 D91 0.22999 -0.00000 -0.00004 -0.00000 -0.00004 0.22996 D92 -2.90997 -0.00000 -0.00004 0.00000 -0.00004 -2.91001 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.859253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701263 2.596199 2 9 0 -3.549684 -0.999960 1.766490 3 9 0 -6.991853 -0.956896 -1.399020 4 8 0 -0.814831 0.236525 -1.265610 5 7 0 -2.119244 2.019137 0.700691 6 7 0 1.555787 -1.052666 0.249856 7 7 0 -1.848967 2.725771 -0.421577 8 7 0 -3.658822 3.572152 0.623477 9 7 0 8.633204 0.990229 -1.670502 10 6 0 -1.514160 -0.222352 -0.134560 11 6 0 -0.878708 -1.580826 0.288849 12 6 0 -1.367238 0.817530 1.004059 13 6 0 -2.998765 -0.433027 -0.467693 14 6 0 -0.818960 -2.561850 -0.886514 15 6 0 0.489516 -1.408361 0.897827 16 6 0 -3.943041 -0.806166 0.487318 17 6 0 -3.470916 -0.247432 -1.767011 18 6 0 2.659047 -0.984248 1.074821 19 6 0 -5.286132 -0.988493 0.208125 20 6 0 -4.810071 -0.419744 -2.100282 21 6 0 -3.203850 2.529765 1.300511 22 6 0 2.417615 -1.300344 2.383224 23 6 0 -5.695389 -0.787371 -1.100677 24 6 0 3.954101 -0.573982 0.498417 25 6 0 -2.799306 3.644592 -0.421987 26 6 0 5.152287 -0.726595 1.207327 27 6 0 3.990546 -0.017013 -0.785813 28 6 0 6.357725 -0.323920 0.655566 29 6 0 5.190585 0.387164 -1.349147 30 6 0 6.379793 0.236080 -0.627264 31 6 0 7.625997 0.652872 -1.204336 32 1 0 -1.530184 -1.997608 1.061718 33 1 0 -0.313095 1.081631 1.107599 34 1 0 -1.735289 0.429388 1.952634 35 1 0 -0.160355 -2.178881 -1.666807 36 1 0 -1.815122 -2.714656 -1.308422 37 1 0 -0.436393 -3.527057 -0.546635 38 1 0 -1.012756 1.183322 -1.366073 39 1 0 -2.758121 0.033445 -2.532432 40 1 0 -5.983029 -1.275012 0.985246 41 1 0 -5.163972 -0.273235 -3.113409 42 1 0 -3.613211 2.120654 2.212735 43 1 0 3.102533 -1.307168 3.218085 44 1 0 -2.866920 4.390555 -1.200611 45 1 0 5.152792 -1.174220 2.194875 46 1 0 3.064267 0.097156 -1.336139 47 1 0 7.280725 -0.446875 1.210477 48 1 0 5.210247 0.820064 -2.342832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599872 4.266373 6.292666 0.000000 5 N 5.073746 3.506712 6.083410 2.957286 0.000000 6 N 2.560113 5.326236 8.705752 3.094912 4.810934 7 N 5.960629 4.643398 6.400524 2.824567 1.353465 8 N 7.159256 4.714085 5.975941 4.773190 2.188177 9 N 9.348027 12.813919 15.748251 9.486695 11.058768 10 C 3.851060 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107239 6.372498 2.392318 3.829919 12 C 3.663067 2.940687 6.368647 2.407097 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855133 14 C 3.920864 4.115189 6.398683 2.823939 5.019502 15 C 1.745041 4.151686 7.839018 3.014536 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369584 17 C 6.251327 3.613604 3.610506 2.745979 3.613019 18 C 2.534341 6.247158 9.962956 4.362996 5.656179 19 C 6.542593 2.333214 2.343800 4.864678 4.395183 20 C 7.400049 4.108181 2.353821 4.133921 4.586299 21 C 5.942895 3.577107 5.813195 4.189431 1.340483 22 C 1.715558 6.006600 10.146990 5.111229 5.867961 23 C 7.497709 3.587463 1.341106 4.989529 4.889808 24 C 3.981610 7.622090 11.115790 5.148925 6.606868 25 C 7.097828 5.188869 6.301249 4.032959 2.089257 26 C 4.705625 8.724201 12.422810 6.530660 7.789152 27 C 4.968941 8.020941 11.039587 4.835921 6.609473 28 C 6.079612 9.992393 13.521583 7.446514 8.794939 29 C 6.287201 9.382089 12.256458 6.007886 7.765228 30 C 6.759435 10.288457 13.446922 7.222887 8.785009 31 C 8.190470 11.681331 14.707508 8.451312 10.023249 32 H 2.775271 2.360166 6.080143 3.304472 4.075730 33 H 3.334497 3.904186 7.419201 2.568670 2.075251 34 H 3.346097 2.317265 6.386457 3.352840 2.059632 35 H 4.387975 4.966380 6.945093 2.534459 5.202465 36 H 4.787572 3.924789 5.467767 3.116389 5.151487 37 H 3.827531 4.629184 7.092696 3.850284 5.928581 38 H 5.212917 4.584286 6.350687 0.972467 2.488859 39 H 6.458473 4.491685 4.493316 2.328617 3.847625 40 H 6.949004 2.570441 2.608380 5.836211 5.085393 41 H 8.352869 5.191095 2.597628 4.752814 5.391910 42 H 5.822988 3.152998 5.825059 4.845591 2.128032 43 H 2.452441 6.815680 11.105718 6.150793 6.683453 44 H 8.043873 6.190921 6.756455 4.633709 3.130110 45 H 4.439283 8.714756 12.667112 7.041142 8.081623 46 H 4.898208 7.387443 10.111405 3.882242 5.891644 47 H 6.780241 10.858766 14.518129 8.493296 9.731419 48 H 7.108251 9.845578 12.366876 6.148374 8.026347 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.980021 2.254789 0.000000 9 N 7.612557 10.698029 12.768030 0.000000 10 C 3.203401 2.980923 4.424077 10.334335 0.000000 11 C 2.491434 4.471341 5.864657 10.046186 1.558374 12 C 3.551131 2.430202 3.603352 10.353355 1.548998 13 C 4.652179 3.361869 4.203307 11.780284 1.536037 14 C 3.034534 5.407034 6.926101 10.127947 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546990 16 C 5.509471 4.205451 4.389646 12.885851 2.574302 17 C 5.475756 3.644290 4.509874 12.167614 2.548415 18 C 1.379286 6.027075 7.802561 6.864831 4.411207 19 C 6.842347 5.099645 4.860055 14.184234 3.864217 20 C 6.815269 4.634701 4.967844 13.523845 3.842662 21 C 6.049118 2.199935 1.323611 12.300933 3.533924 22 C 2.314163 6.502325 7.985050 7.766142 4.791676 23 C 7.380642 5.253409 5.111336 14.449676 4.328429 24 C 2.458217 6.738720 8.669640 5.389338 5.515994 25 C 6.440686 1.321883 1.355364 11.802826 4.085029 26 C 3.736025 7.974316 9.821189 4.831787 6.818830 27 C 2.841344 6.461845 8.566273 4.832338 5.546899 28 C 4.873835 8.821034 10.747633 3.509329 7.912091 29 C 4.223940 7.475611 9.609755 3.509784 6.841077 30 C 5.069638 8.599613 10.652113 2.595178 7.922589 31 C 6.470778 9.730599 11.798739 1.159995 9.244074 32 H 3.327951 4.961058 5.978745 10.940139 2.140765 33 H 2.963725 2.720382 4.198924 9.368162 2.164691 34 H 3.990880 3.305023 3.917091 10.997604 2.197736 35 H 2.808399 5.334568 7.110489 9.347190 2.829943 36 H 4.068595 5.512340 6.830477 11.091654 2.771301 37 H 3.275026 6.411620 7.883653 10.194437 3.500352 38 H 3.769387 1.992605 4.082461 9.652694 1.934929 39 H 5.246958 3.539900 4.826331 11.463885 2.713423 40 H 7.577862 5.922490 5.387747 15.027262 4.725764 41 H 7.554748 5.218166 5.569273 13.929838 4.711396 42 H 6.375061 3.227743 2.152829 12.896979 3.924982 43 H 3.356721 7.350448 8.732450 7.730759 5.807832 44 H 7.161902 2.101101 2.150392 12.001494 4.923955 45 H 4.091005 8.430918 10.131234 5.633759 7.126049 46 H 2.472444 5.646761 7.817648 5.649995 4.744246 47 H 5.836496 9.802069 11.669226 3.492064 8.899975 48 H 4.856359 7.560122 9.748506 3.492509 7.154073 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837932 4.492073 17 C 3.567078 3.638466 1.394848 3.628316 4.912651 18 C 3.672788 4.411619 5.890163 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.860999 5.831816 20 C 4.744646 4.798007 2.438514 4.689437 6.168601 21 C 4.829772 2.528393 3.456405 6.032853 5.414050 22 C 3.915460 4.551110 6.182001 4.770534 2.436316 23 C 5.075506 5.073314 2.792492 5.193669 6.529371 24 C 4.941022 5.523462 7.021081 5.352734 3.585955 25 C 5.612395 3.475155 4.082750 6.531269 6.171757 26 C 6.160050 6.702973 8.326555 6.588484 4.722503 27 C 5.225902 5.710163 7.008903 5.442213 4.126464 28 C 7.353928 7.816611 9.424304 7.674056 5.972485 29 C 6.587286 6.980533 8.277386 6.710092 5.511157 30 C 7.538319 7.938248 9.403749 7.727720 6.302813 31 C 8.919026 9.261879 10.705483 9.041722 7.719918 32 H 1.093368 2.820440 2.635098 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624548 34 H 2.746429 1.088995 2.863235 4.224681 3.072409 35 H 2.167554 4.191488 3.541532 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780720 3.754848 39 H 3.754689 3.880221 2.130412 3.633862 4.938890 40 H 5.160676 5.067999 3.424296 5.641547 6.474508 41 H 5.625712 5.706005 3.422495 5.392212 7.024275 42 H 4.987965 2.864162 3.752802 6.272083 5.569138 43 H 4.950313 5.421726 7.181568 5.813782 3.495954 44 H 6.467524 4.458264 4.880727 7.254566 7.021149 45 H 6.338554 6.920687 8.607352 6.861654 4.845958 46 H 4.582932 5.062974 6.147816 4.727782 3.726463 47 H 8.289246 8.742345 10.415582 8.629912 6.866057 48 H 7.054460 7.380041 8.513181 7.064669 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796716 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146545 6.839063 4.231706 4.779637 22 C 6.655571 7.280651 1.367525 8.010994 8.550832 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900562 7.769793 1.475712 9.254080 9.142633 25 C 4.684465 4.172289 7.311648 5.295924 4.835150 26 C 9.124129 9.134326 2.510018 10.489403 10.501571 27 C 8.073749 7.529227 2.484027 9.380215 8.907349 28 C 10.313420 10.123088 3.780479 11.671386 11.503197 29 C 9.392537 8.694764 3.763652 10.680782 10.061233 30 C 10.435011 9.928206 4.269689 11.759730 11.305438 31 C 11.782747 11.147584 5.704849 13.092447 12.514352 32 H 2.751609 3.851138 4.310073 3.981718 4.821365 33 H 4.138241 4.472318 3.619746 5.461278 5.724283 34 H 2.923682 4.160078 4.698841 4.202640 5.157658 35 H 4.564352 3.834103 4.110073 5.586231 4.990222 36 H 3.375656 3.006519 5.356523 4.162627 3.855306 37 H 4.557290 4.631802 4.321660 5.525752 5.585541 38 H 3.997461 2.872344 4.913090 5.045455 4.186703 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413521 4.633191 7.090591 4.060039 5.146670 43 H 7.572860 8.317720 2.212360 8.918022 9.575064 44 H 5.568936 4.711321 8.037562 6.063932 5.265379 45 H 9.262041 9.535398 2.740324 10.627926 10.875488 46 H 7.296804 6.558430 2.673268 8.561106 7.928196 47 H 11.252777 11.158091 4.654791 12.618397 12.535917 48 H 9.717873 8.765484 4.630823 10.952270 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887879 0.000000 23 C 4.793418 8.844294 0.000000 24 C 7.843014 2.537890 9.783419 0.000000 25 C 2.091290 7.716078 5.337622 8.015735 0.000000 26 C 8.968701 3.031559 11.090656 1.400533 9.218989 27 C 7.911900 3.763488 9.721621 1.400282 7.722810 28 C 9.999159 4.411651 12.189205 2.421700 10.037998 29 C 9.059689 4.946477 10.951972 2.422021 8.678065 30 C 10.041091 5.207925 12.127719 2.794161 9.793668 31 C 11.273090 6.619129 13.399416 4.229344 10.874253 32 H 4.832730 4.221098 4.846603 5.693979 5.970466 33 H 3.238946 3.841589 6.110543 4.617480 3.884539 34 H 2.644526 4.519291 5.146417 5.957403 4.136241 35 H 6.343436 4.880626 5.735276 4.918602 6.513560 36 H 6.019887 5.791769 4.337517 6.413352 6.495723 37 H 6.910561 4.657004 5.955659 5.393443 7.551916 38 H 3.704656 5.656259 5.087348 5.588748 3.184479 39 H 4.595839 7.261605 3.369154 7.389786 4.182828 40 H 4.722240 8.516209 2.161390 9.973716 6.026517 41 H 5.584046 9.420636 2.144255 9.811982 5.308933 42 H 1.080325 6.935644 4.875528 8.213657 3.150650 43 H 7.626901 1.079885 9.814547 2.942673 8.520666 44 H 3.135550 8.553158 5.900944 8.605791 1.080411 45 H 9.184382 2.744554 11.344309 2.162202 9.659440 46 H 7.222105 4.025521 8.807349 2.146585 6.913860 47 H 10.899303 5.074799 13.184722 3.404352 11.000548 48 H 9.327061 5.884771 11.093227 3.404991 8.707499 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149356 8.073741 7.527824 8.391052 33 H 5.757606 4.828390 6.832257 6.066991 6.965590 34 H 7.023566 6.362668 8.230840 7.672761 8.517499 35 H 6.212403 4.762332 7.163775 5.942899 7.048846 36 H 7.669821 6.423097 8.738895 7.661780 8.736558 37 H 6.492481 5.654680 7.606932 6.901306 7.786404 38 H 6.948232 5.177889 7.789916 6.254246 7.489518 39 H 8.782825 6.971207 9.663834 8.044079 9.336605 40 H 11.151024 10.207419 12.381739 11.535245 12.558780 41 H 11.193725 9.449261 12.122592 10.524523 11.819425 42 H 9.271010 8.448552 10.383654 9.653953 10.558283 43 H 2.929454 4.299333 4.257881 5.300031 5.282873 44 H 9.812801 8.162325 10.524530 8.998477 10.153328 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279979 3.311363 0.000000 34 H 9.881805 2.593475 1.778241 0.000000 35 H 8.298192 3.058453 4.283876 4.731156 0.000000 36 H 10.024260 2.492571 4.743947 4.530549 1.775879 37 H 9.105301 2.474347 4.898133 4.856639 1.774418 38 H 8.656534 4.034875 2.572727 3.479122 3.481585 39 H 10.487012 4.307078 4.508511 4.617226 3.520238 40 H 13.918211 4.511743 6.141408 4.678047 6.461725 41 H 12.964780 5.797375 6.571421 6.157462 5.546198 42 H 11.838520 4.756461 3.632032 2.540595 6.742333 43 H 6.622785 5.156423 4.671941 5.293535 5.938728 44 H 11.138742 6.907505 4.774812 5.187908 7.120416 45 H 4.583627 6.828190 6.012234 7.076433 6.644657 46 H 4.597344 5.589877 4.283412 5.827705 3.960792 47 H 2.675814 8.947571 7.746807 9.088847 8.163840 48 H 2.675813 8.060003 6.517760 8.175826 6.188219 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815739 0.000000 39 H 3.152699 4.691587 2.393514 0.000000 40 H 4.970406 6.179283 6.022933 4.948349 0.000000 41 H 4.520322 6.286945 4.733638 2.493933 4.298068 42 H 6.245950 7.042935 4.522038 5.253973 4.318948 43 H 6.830345 5.623613 6.644746 8.319433 9.355963 44 H 7.183448 8.308052 3.708322 4.557411 6.825450 45 H 7.949708 6.655127 7.500156 9.294538 11.201780 46 H 5.631650 5.100280 4.219332 5.944357 9.440616 47 H 9.706808 8.492872 8.836175 10.724668 13.291491 48 H 7.932217 7.349036 6.309658 8.009345 11.864016 41 42 43 44 45 41 H 0.000000 42 H 6.041803 0.000000 43 H 10.463839 7.606702 0.000000 44 H 5.539512 4.166573 9.360731 0.000000 45 H 11.637236 9.364792 2.295255 10.334981 0.000000 46 H 8.426137 7.828011 4.765978 7.323293 4.294927 47 H 13.175607 11.237196 4.714645 11.497338 2.454825 48 H 10.460091 10.014896 6.315962 8.904701 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238766991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817599946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1630 980. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000570 -0.000003477 -0.000002316 2 9 0.000000380 -0.000002256 -0.000000402 3 9 -0.000000324 0.000002008 0.000000474 4 8 -0.000000266 0.000001665 0.000000617 5 7 0.000000309 -0.000000936 0.000003204 6 7 0.000000215 -0.000000362 -0.000001678 7 7 -0.000000070 0.000000585 0.000004150 8 7 0.000000286 -0.000000716 0.000005599 9 7 -0.000000172 0.000001997 -0.000000640 10 6 -0.000000007 0.000000185 0.000000137 11 6 0.000000024 -0.000000398 -0.000001790 12 6 0.000000253 -0.000001283 0.000001538 13 6 -0.000000127 0.000000679 0.000000219 14 6 -0.000000270 0.000001153 -0.000003074 15 6 -0.000000012 -0.000001288 -0.000001744 16 6 0.000000072 -0.000000579 0.000000031 17 6 -0.000000405 0.000002393 0.000000582 18 6 0.000000319 -0.000001540 -0.000001676 19 6 0.000000066 -0.000000150 0.000000059 20 6 -0.000000487 0.000002864 0.000000678 21 6 0.000000353 -0.000001636 0.000004222 22 6 0.000000519 -0.000003226 -0.000002282 23 6 -0.000000296 0.000001590 0.000000335 24 6 0.000000003 -0.000000808 -0.000001588 25 6 -0.000000006 0.000000589 0.000005615 26 6 0.000000268 -0.000001804 -0.000002058 27 6 -0.000000129 0.000000932 -0.000000800 28 6 0.000000213 -0.000001024 -0.000001990 29 6 -0.000000174 0.000001622 -0.000000444 30 6 0.000000069 0.000000678 -0.000001109 31 6 -0.000000768 0.000001162 -0.000000542 32 1 0.000000200 -0.000001391 -0.000002163 33 1 0.000000311 -0.000001492 0.000001619 34 1 0.000000462 -0.000002577 0.000001099 35 1 -0.000000427 0.000002179 -0.000002732 36 1 -0.000000371 0.000001745 -0.000003046 37 1 -0.000000213 0.000000699 -0.000004435 38 1 -0.000000284 0.000001792 0.000001917 39 1 -0.000000569 0.000003375 0.000000794 40 1 0.000000193 -0.000001160 -0.000000186 41 1 -0.000000711 0.000004211 0.000000951 42 1 0.000000564 -0.000002870 0.000003785 43 1 0.000000698 -0.000004366 -0.000002334 44 1 -0.000000147 0.000001614 0.000006583 45 1 0.000000485 -0.000003141 -0.000002614 46 1 -0.000000302 0.000001695 -0.000000440 47 1 0.000000240 -0.000001894 -0.000002169 48 1 -0.000000535 0.000002959 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006583 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000080 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 54 DE= 4.55D-13 DEPred=-1.86D-11 R=-2.45D-02 Trust test=-2.45D-02 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00138 0.00325 0.00380 0.00505 0.00610 Eigenvalues --- 0.00847 0.00950 0.01178 0.01446 0.01503 Eigenvalues --- 0.01725 0.01865 0.01952 0.02098 0.02102 Eigenvalues --- 0.02149 0.02159 0.02175 0.02197 0.02204 Eigenvalues --- 0.02214 0.02217 0.02224 0.02240 0.02251 Eigenvalues --- 0.02267 0.02278 0.02288 0.02317 0.02469 Eigenvalues --- 0.02513 0.02696 0.02787 0.03376 0.03924 Eigenvalues --- 0.04943 0.05168 0.05340 0.05580 0.05612 Eigenvalues --- 0.05693 0.06043 0.06457 0.06568 0.06931 Eigenvalues --- 0.07632 0.08364 0.08434 0.09324 0.12371 Eigenvalues --- 0.14704 0.15203 0.15580 0.15944 0.15962 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16007 Eigenvalues --- 0.16032 0.16087 0.16146 0.16416 0.17104 Eigenvalues --- 0.17520 0.19533 0.20389 0.21970 0.22279 Eigenvalues --- 0.22822 0.23083 0.23413 0.23951 0.24015 Eigenvalues --- 0.24257 0.24783 0.24817 0.25007 0.25149 Eigenvalues --- 0.25435 0.25862 0.26005 0.26523 0.27421 Eigenvalues --- 0.28453 0.29187 0.29640 0.30408 0.31955 Eigenvalues --- 0.32588 0.32786 0.33819 0.34515 0.34528 Eigenvalues --- 0.34589 0.34643 0.34740 0.34891 0.35087 Eigenvalues --- 0.35444 0.35490 0.35531 0.35584 0.35664 Eigenvalues --- 0.35746 0.35769 0.36018 0.36057 0.36228 Eigenvalues --- 0.36490 0.40148 0.41421 0.42053 0.42640 Eigenvalues --- 0.43106 0.43539 0.44478 0.45911 0.46326 Eigenvalues --- 0.46587 0.46845 0.47514 0.47748 0.47881 Eigenvalues --- 0.47968 0.49210 0.49942 0.50482 0.51876 Eigenvalues --- 0.52535 0.53620 0.54993 0.56406 0.61107 Eigenvalues --- 0.64555 0.65686 1.28360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.59666705D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34613 0.65387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 -0.00000 -0.00000 0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20545 0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 0.00000 -0.00000 0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 -0.00000 0.00000 -0.00000 -0.75743 D7 1.35575 0.00000 -0.00000 0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 -0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 0.00000 0.00983 D10 -1.02794 0.00000 0.00000 -0.00000 0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 -0.00000 0.00000 1.05841 D12 3.12154 0.00000 0.00000 -0.00000 0.00000 3.12154 D13 1.97338 0.00000 -0.00000 0.00000 0.00000 1.97338 D14 -2.22345 -0.00000 -0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 -0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 0.00000 -3.13797 D22 0.00217 0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 -0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 -0.00000 0.00000 1.14876 D51 -1.99928 0.00000 0.00000 -0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 -0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00001 0.00000 0.00001 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00001 -1.22227 D65 -2.17096 0.00000 0.00001 0.00000 0.00001 -2.17095 D66 0.95996 0.00000 0.00000 0.00000 0.00001 0.95997 D67 -0.10475 0.00000 0.00001 0.00000 0.00001 -0.10474 D68 3.02617 0.00000 0.00000 0.00000 0.00001 3.02617 D69 -0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92630 0.00000 0.00002 0.00000 0.00002 -2.92628 D90 0.21692 0.00000 0.00002 0.00000 0.00002 0.21694 D91 0.22996 0.00000 0.00002 0.00000 0.00002 0.22998 D92 -2.91001 0.00000 0.00002 0.00000 0.00002 -2.90998 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12349 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.267216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701270 2.596199 2 9 0 -3.549680 -0.999949 1.766495 3 9 0 -6.991856 -0.956896 -1.399008 4 8 0 -0.814832 0.236516 -1.265616 5 7 0 -2.119238 2.019138 0.700680 6 7 0 1.555786 -1.052667 0.249857 7 7 0 -1.848962 2.725767 -0.421591 8 7 0 -3.658814 3.572156 0.623463 9 7 0 8.633200 0.990245 -1.670492 10 6 0 -1.514160 -0.222355 -0.134563 11 6 0 -0.878710 -1.580829 0.288850 12 6 0 -1.367233 0.817531 1.004052 13 6 0 -2.998765 -0.433028 -0.467692 14 6 0 -0.818962 -2.561856 -0.886510 15 6 0 0.489515 -1.408364 0.897828 16 6 0 -3.943040 -0.806161 0.487323 17 6 0 -3.470918 -0.247439 -1.767010 18 6 0 2.659046 -0.984251 1.074821 19 6 0 -5.286132 -0.988487 0.208133 20 6 0 -4.810074 -0.419751 -2.100277 21 6 0 -3.203842 2.529770 1.300501 22 6 0 2.417615 -1.300350 2.383224 23 6 0 -5.695391 -0.787371 -1.100669 24 6 0 3.954099 -0.573981 0.498419 25 6 0 -2.799300 3.644589 -0.422003 26 6 0 5.152288 -0.726621 1.207318 27 6 0 3.990540 -0.016982 -0.785798 28 6 0 6.357725 -0.323941 0.655559 29 6 0 5.190578 0.387199 -1.349131 30 6 0 6.379789 0.236089 -0.627258 31 6 0 7.625993 0.652885 -1.204328 32 1 0 -1.530186 -1.997607 1.061720 33 1 0 -0.313089 1.081631 1.107588 34 1 0 -1.735282 0.429394 1.952629 35 1 0 -0.160357 -2.178890 -1.666804 36 1 0 -1.815124 -2.714662 -1.308417 37 1 0 -0.436397 -3.527063 -0.546629 38 1 0 -1.012756 1.183313 -1.366084 39 1 0 -2.758124 0.033432 -2.532434 40 1 0 -5.983028 -1.275001 0.985257 41 1 0 -5.163977 -0.273247 -3.113405 42 1 0 -3.613201 2.120663 2.212728 43 1 0 3.102534 -1.307174 3.218084 44 1 0 -2.866914 4.390549 -1.200630 45 1 0 5.152796 -1.174271 2.194854 46 1 0 3.064258 0.097206 -1.336116 47 1 0 7.280729 -0.446917 1.210461 48 1 0 5.210238 0.820123 -2.342805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073752 3.506710 6.083410 2.957286 0.000000 6 N 2.560113 5.326233 8.705751 3.094912 4.810928 7 N 5.960636 4.643396 6.400524 2.824566 1.353465 8 N 7.159262 4.714082 5.975941 4.773190 2.188177 9 N 9.348026 12.813912 15.748252 9.486693 11.058752 10 C 3.851063 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107240 6.372497 2.392319 3.829919 12 C 3.663072 2.940686 6.368647 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419614 2.855132 14 C 3.920861 4.115193 6.398685 2.823938 5.019502 15 C 1.745041 4.151684 7.839017 3.014538 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369583 17 C 6.251328 3.613604 3.610506 2.745979 3.613019 18 C 2.534341 6.247155 9.962956 4.362998 5.656175 19 C 6.542592 2.333214 2.343800 4.864677 4.395182 20 C 7.400049 4.108181 2.353821 4.133921 4.586299 21 C 5.942900 3.577104 5.813195 4.189432 1.340483 22 C 1.715558 6.006597 10.146989 5.111233 5.867963 23 C 7.497708 3.587464 1.341106 4.989529 4.889808 24 C 3.981609 7.622085 11.115790 5.148925 6.606860 25 C 7.097834 5.188866 6.301248 4.032959 2.089257 26 C 4.705625 8.724199 12.422810 6.530663 7.789157 27 C 4.968940 8.020932 11.039587 4.835916 6.609447 28 C 6.079612 9.992390 13.521583 7.446517 8.794940 29 C 6.287200 9.382080 12.256459 6.007881 7.765202 30 C 6.759434 10.288451 13.446922 7.222886 8.784996 31 C 8.190469 11.681324 14.707508 8.451310 10.023234 32 H 2.775270 2.360167 6.080140 3.304472 4.075730 33 H 3.334506 3.904185 7.419201 2.568670 2.075251 34 H 3.346101 2.317263 6.386457 3.352840 2.059632 35 H 4.387972 4.966383 6.945096 2.534458 5.202465 36 H 4.787570 3.924795 5.467769 3.116387 5.151487 37 H 3.827526 4.629188 7.092697 3.850283 5.928581 38 H 5.212923 4.584285 6.350686 0.972467 2.488859 39 H 6.458475 4.491685 4.493316 2.328616 3.847627 40 H 6.949002 2.570441 2.608380 5.836211 5.085392 41 H 8.352869 5.191095 2.597629 4.752814 5.391911 42 H 5.822992 3.152995 5.825059 4.845592 2.128032 43 H 2.452441 6.815677 11.105717 6.150797 6.683455 44 H 8.043880 6.190918 6.756454 4.633709 3.130110 45 H 4.439283 8.714757 12.667110 7.041148 8.081640 46 H 4.898206 7.387430 10.111405 3.882231 5.891603 47 H 6.780241 10.858765 14.518129 8.493300 9.731428 48 H 7.108249 9.845566 12.366877 6.148366 8.026310 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612557 10.698015 12.768010 0.000000 10 C 3.203399 2.980923 4.424076 10.334331 0.000000 11 C 2.491434 4.471341 5.864656 10.046187 1.558374 12 C 3.551126 2.430202 3.603352 10.353341 1.548998 13 C 4.652178 3.361868 4.203306 11.780282 1.536037 14 C 3.034536 5.407033 6.926101 10.127953 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509469 4.205449 4.389644 12.885847 2.574302 17 C 5.475756 3.644290 4.509875 12.167615 2.548415 18 C 1.379286 6.027074 7.802558 6.864831 4.411206 19 C 6.842346 5.099644 4.860053 14.184231 3.864217 20 C 6.815269 4.634701 4.967845 13.523847 3.842662 21 C 6.049112 2.199935 1.323611 12.300914 3.533924 22 C 2.314163 6.502330 7.985052 7.766140 4.791678 23 C 7.380641 5.253408 5.111336 14.449676 4.328429 24 C 2.458217 6.738715 8.669632 5.389338 5.515991 25 C 6.440681 1.321883 1.355364 11.802810 4.085029 26 C 3.736023 7.974324 9.821196 4.831787 6.818831 27 C 2.841346 6.461819 8.566244 4.832337 5.546891 28 C 4.873834 8.821037 10.747635 3.509328 7.912091 29 C 4.223942 7.475584 9.609725 3.509784 6.841070 30 C 5.069638 8.599602 10.652098 2.595178 7.922585 31 C 6.470778 9.730585 11.798721 1.159995 9.244070 32 H 3.327951 4.961058 5.978745 10.940140 2.140765 33 H 2.963718 2.720382 4.198924 9.368147 2.164691 34 H 3.990873 3.305023 3.917091 10.997590 2.197736 35 H 2.808401 5.334567 7.110489 9.347197 2.829943 36 H 4.068597 5.512338 6.830478 11.091660 2.771301 37 H 3.275030 6.411619 7.883653 10.194446 3.500352 38 H 3.769386 1.992604 4.082461 9.652689 1.934929 39 H 5.246959 3.539901 4.826333 11.463887 2.713422 40 H 7.577860 5.922488 5.387745 15.027258 4.725764 41 H 7.554749 5.218167 5.569275 13.929842 4.711396 42 H 6.375054 3.227743 2.152829 12.896960 3.924982 43 H 3.356721 7.350453 8.732453 7.730756 5.807834 44 H 7.161899 2.101101 2.150392 12.001478 4.923954 45 H 4.091001 8.430938 10.131254 5.633759 7.126053 46 H 2.472449 5.646718 7.817603 5.649995 4.744234 47 H 5.836494 9.802080 11.669237 3.492063 8.899976 48 H 4.856362 7.560082 9.748461 3.492509 7.154063 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166958 3.088392 1.393893 3.837935 4.492071 17 C 3.567077 3.638467 1.394848 3.628316 4.912651 18 C 3.672788 4.411615 5.890163 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861002 5.831815 20 C 4.744645 4.798008 2.438514 4.689437 6.168601 21 C 4.829772 2.528393 3.456405 6.032853 5.414049 22 C 3.915460 4.551111 6.182001 4.770533 2.436316 23 C 5.075506 5.073314 2.792492 5.193671 6.529370 24 C 4.941022 5.523455 7.021079 5.352737 3.585954 25 C 5.612395 3.475155 4.082749 6.531268 6.171757 26 C 6.160048 6.702976 8.326555 6.588477 4.722501 27 C 5.225904 5.710141 7.008899 5.442227 4.126466 28 C 7.353926 7.816610 9.424304 7.674053 5.972484 29 C 6.587288 6.980512 8.277382 6.710106 5.511159 30 C 7.538319 7.938237 9.403747 7.727725 6.302813 31 C 8.919026 9.261866 10.705481 9.041728 7.719918 32 H 1.093368 2.820441 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072406 35 H 2.167554 4.191487 3.541534 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780719 3.754850 39 H 3.754688 3.880222 2.130412 3.633860 4.938890 40 H 5.160677 5.067998 3.424297 5.641550 6.474507 41 H 5.625711 5.706006 3.422494 5.392211 7.024275 42 H 4.987965 2.864162 3.752802 6.272084 5.569136 43 H 4.950313 5.421728 7.181568 5.813781 3.495954 44 H 6.467524 4.458264 4.880726 7.254566 7.021149 45 H 6.338549 6.920699 8.607354 6.861639 4.845954 46 H 4.582937 5.062940 6.147809 4.727807 3.726466 47 H 8.289243 8.742350 10.415584 8.629904 6.866055 48 H 7.054464 7.380012 8.513176 7.064689 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796717 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512279 4.146546 6.839059 4.231705 4.779639 22 C 6.655569 7.280652 1.367525 8.010992 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769793 1.475712 9.254077 9.142633 25 C 4.684463 4.172290 7.311647 5.295922 4.835150 26 C 9.124129 9.134327 2.510017 10.489402 10.501572 27 C 8.073743 7.529226 2.484027 9.380211 8.907350 28 C 10.313419 10.123089 3.780479 11.671385 11.503198 29 C 9.392532 8.694763 3.763652 10.680779 10.061234 30 C 10.435008 9.928206 4.269688 11.759727 11.305439 31 C 11.782743 11.147584 5.704849 13.092445 12.514353 32 H 2.751608 3.851136 4.310072 3.981717 4.821362 33 H 4.138240 4.472318 3.619741 5.461278 5.724284 34 H 2.923682 4.160079 4.698836 4.202640 5.157659 35 H 4.564355 3.834105 4.110074 5.586234 4.990224 36 H 3.375661 3.006518 5.356524 4.162631 3.855306 37 H 4.557292 4.631801 4.321662 5.525754 5.585541 38 H 3.997460 2.872343 4.913092 5.045454 4.186702 39 H 3.350802 1.082976 6.587390 3.865986 2.145375 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413520 4.633192 7.090585 4.060038 5.146671 43 H 7.572859 8.317721 2.212360 8.918020 9.575064 44 H 5.568934 4.711321 8.037561 6.063930 5.265380 45 H 9.262041 9.535399 2.740323 10.627925 10.875488 46 H 7.296796 6.558428 2.673268 8.561100 7.928196 47 H 11.252776 11.158093 4.654791 12.618397 12.535918 48 H 9.717866 8.765483 4.630822 10.952266 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793418 8.844293 0.000000 24 C 7.843005 2.537890 9.783418 0.000000 25 C 2.091290 7.716082 5.337622 8.015729 0.000000 26 C 8.968705 3.031560 11.090655 1.400533 9.218997 27 C 7.911872 3.763486 9.721620 1.400282 7.722783 28 C 9.999159 4.411652 12.189205 2.421700 10.038002 29 C 9.059660 4.946475 10.951971 2.422021 8.678035 30 C 10.041076 5.207924 12.127719 2.794161 9.793655 31 C 11.273073 6.619128 13.399416 4.229344 10.874238 32 H 4.832731 4.221098 4.846600 5.693979 5.970466 33 H 3.238946 3.841592 6.110543 4.617471 3.884539 34 H 2.644526 4.519290 5.146417 5.957395 4.136241 35 H 6.343436 4.880625 5.735279 4.918605 6.513560 36 H 6.019888 5.791768 4.337520 6.413354 6.495722 37 H 6.910561 4.657002 5.955660 5.393447 7.551916 38 H 3.704656 5.656265 5.087348 5.588748 3.184479 39 H 4.595841 7.261608 3.369155 7.389788 4.182830 40 H 4.722238 8.516206 2.161390 9.973713 6.026514 41 H 5.584048 9.420637 2.144255 9.811983 5.308934 42 H 1.080325 6.935643 4.875529 8.213647 3.150650 43 H 7.626902 1.079885 9.814546 2.942672 8.520671 44 H 3.135550 8.553163 5.900943 8.605786 1.080411 45 H 9.184399 2.744557 11.344308 2.162202 9.659461 46 H 7.222062 4.025518 8.807347 2.146585 6.913815 47 H 10.899312 5.074800 13.184723 3.404352 11.000561 48 H 9.327020 5.884768 11.093226 3.404991 8.707455 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149359 8.073739 7.527826 8.391052 33 H 5.757610 4.828363 6.832257 6.066964 6.965576 34 H 7.023567 6.362647 8.230837 7.672740 8.517486 35 H 6.212396 4.762348 7.163770 5.942915 7.048851 36 H 7.669815 6.423110 8.738891 7.661793 8.736562 37 H 6.492473 5.654700 7.606927 6.901327 7.786412 38 H 6.948238 5.177877 7.789920 6.254234 7.489514 39 H 8.782827 6.971208 9.663836 8.044080 9.336607 40 H 11.151023 10.207414 12.381737 11.535240 12.558776 41 H 11.193726 9.449264 12.122594 10.524526 11.819428 42 H 9.271013 8.448524 10.383653 9.653925 10.558267 43 H 2.929457 4.299328 4.257881 5.300026 5.282870 44 H 9.812811 8.162298 10.524535 8.998447 10.153316 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279964 3.311365 0.000000 34 H 9.881791 2.593476 1.778241 0.000000 35 H 8.298198 3.058453 4.283874 4.731155 0.000000 36 H 10.024266 2.492571 4.743947 4.530550 1.775879 37 H 9.105310 2.474347 4.898132 4.856639 1.774418 38 H 8.656529 4.034875 2.572727 3.479122 3.481584 39 H 10.487015 4.307076 4.508512 4.617227 3.520239 40 H 13.918207 4.511742 6.141408 4.678046 6.461729 41 H 12.964784 5.797372 6.571422 6.157463 5.546200 42 H 11.838502 4.756462 3.632032 2.540595 6.742333 43 H 6.622782 5.156423 4.671944 5.293535 5.938727 44 H 11.138728 6.907505 4.774812 5.187907 7.120415 45 H 4.583627 6.828186 6.012250 7.076443 6.644642 46 H 4.597344 5.589881 4.283369 5.827673 3.960822 47 H 2.675813 8.947568 7.746813 9.088850 8.163832 48 H 2.675812 8.060006 6.517725 8.175798 6.188243 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815738 0.000000 39 H 3.152695 4.691585 2.393514 0.000000 40 H 4.970412 6.179286 6.022932 4.948349 0.000000 41 H 4.520321 6.286944 4.733638 2.493934 4.298068 42 H 6.245952 7.042936 4.522038 5.253975 4.318947 43 H 6.830344 5.623611 6.644752 8.319435 9.355960 44 H 7.183447 8.308051 3.708321 4.557412 6.825447 45 H 7.949694 6.655106 7.500168 9.294540 11.201779 46 H 5.631673 5.100314 4.219309 5.944357 9.440610 47 H 9.706800 8.492861 8.836183 10.724671 13.291489 48 H 7.932236 7.349065 6.309639 8.009347 11.864010 41 42 43 44 45 41 H 0.000000 42 H 6.041805 0.000000 43 H 10.463840 7.606701 0.000000 44 H 5.539513 4.166573 9.360737 0.000000 45 H 11.637236 9.364807 2.295264 10.335003 0.000000 46 H 8.426140 7.827971 4.765971 7.323248 4.294927 47 H 13.175609 11.237202 4.714648 11.497352 2.454826 48 H 10.460096 10.014857 6.315956 8.904656 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241481714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820314589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2292 1676. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1629 979. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000003498 -0.000002308 2 9 0.000000387 -0.000002277 -0.000000364 3 9 -0.000000343 0.000002005 0.000000459 4 8 -0.000000280 0.000001644 0.000000626 5 7 0.000000202 -0.000000888 0.000003329 6 7 -0.000000096 -0.000000470 -0.000001615 7 7 0.000000030 0.000000584 0.000004133 8 7 0.000000255 -0.000000774 0.000005714 9 7 -0.000000377 0.000001916 -0.000000550 10 6 -0.000000017 0.000000160 0.000000187 11 6 0.000000027 -0.000000376 -0.000001752 12 6 0.000000284 -0.000001351 0.000001511 13 6 -0.000000101 0.000000664 0.000000234 14 6 -0.000000268 0.000001163 -0.000003073 15 6 0.000000290 -0.000001148 -0.000001922 16 6 0.000000086 -0.000000563 -0.000000087 17 6 -0.000000398 0.000002393 0.000000603 18 6 0.000000150 -0.000001500 -0.000001851 19 6 0.000000019 -0.000000165 0.000000020 20 6 -0.000000503 0.000002874 0.000000673 21 6 0.000000372 -0.000001663 0.000004170 22 6 0.000000518 -0.000003274 -0.000002058 23 6 -0.000000251 0.000001585 0.000000411 24 6 0.000000169 -0.000000802 -0.000001533 25 6 -0.000000018 0.000000622 0.000005557 26 6 0.000000314 -0.000001749 -0.000001990 27 6 -0.000000185 0.000000887 -0.000000892 28 6 0.000000124 -0.000001068 -0.000001760 29 6 -0.000000264 0.000001589 -0.000000573 30 6 -0.000000138 0.000000611 -0.000001040 31 6 -0.000000206 0.000001363 -0.000000797 32 1 0.000000196 -0.000001391 -0.000002175 33 1 0.000000276 -0.000001479 0.000001615 34 1 0.000000476 -0.000002552 0.000001076 35 1 -0.000000440 0.000002170 -0.000002718 36 1 -0.000000368 0.000001744 -0.000003050 37 1 -0.000000219 0.000000703 -0.000004440 38 1 -0.000000268 0.000001801 0.000001915 39 1 -0.000000576 0.000003387 0.000000798 40 1 0.000000204 -0.000001170 -0.000000189 41 1 -0.000000719 0.000004226 0.000000942 42 1 0.000000588 -0.000002844 0.000003727 43 1 0.000000726 -0.000004372 -0.000002310 44 1 -0.000000142 0.000001638 0.000006569 45 1 0.000000473 -0.000003059 -0.000002620 46 1 -0.000000306 0.000001632 -0.000000460 47 1 0.000000272 -0.000001824 -0.000002139 48 1 -0.000000514 0.000002897 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006569 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000028 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 55 DE= -1.41D-11 DEPred=-3.27D-11 R= 4.31D-01 Trust test= 4.31D-01 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00311 0.00357 0.00526 0.00591 Eigenvalues --- 0.00861 0.00926 0.01201 0.01434 0.01486 Eigenvalues --- 0.01723 0.01862 0.01950 0.02090 0.02102 Eigenvalues --- 0.02149 0.02161 0.02170 0.02195 0.02205 Eigenvalues --- 0.02214 0.02215 0.02226 0.02235 0.02252 Eigenvalues --- 0.02266 0.02277 0.02289 0.02317 0.02475 Eigenvalues --- 0.02514 0.02691 0.02776 0.03259 0.03924 Eigenvalues --- 0.04945 0.05186 0.05303 0.05572 0.05612 Eigenvalues --- 0.05691 0.05980 0.06442 0.06543 0.07005 Eigenvalues --- 0.07644 0.08258 0.08482 0.09319 0.12377 Eigenvalues --- 0.14533 0.15296 0.15612 0.15946 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16011 Eigenvalues --- 0.16030 0.16085 0.16147 0.16410 0.17112 Eigenvalues --- 0.17510 0.19477 0.20232 0.21969 0.22187 Eigenvalues --- 0.22798 0.22885 0.23316 0.23905 0.24059 Eigenvalues --- 0.24259 0.24748 0.24822 0.24994 0.25174 Eigenvalues --- 0.25375 0.25836 0.26035 0.26584 0.27271 Eigenvalues --- 0.28517 0.29127 0.29646 0.30510 0.31953 Eigenvalues --- 0.32444 0.32804 0.33529 0.34511 0.34527 Eigenvalues --- 0.34586 0.34655 0.34833 0.34928 0.35048 Eigenvalues --- 0.35437 0.35489 0.35541 0.35575 0.35647 Eigenvalues --- 0.35723 0.35786 0.36020 0.36064 0.36198 Eigenvalues --- 0.36537 0.40297 0.41443 0.42057 0.42664 Eigenvalues --- 0.43041 0.43560 0.44168 0.45757 0.46272 Eigenvalues --- 0.46604 0.46874 0.47554 0.47745 0.47866 Eigenvalues --- 0.47980 0.49008 0.49860 0.50287 0.52036 Eigenvalues --- 0.52534 0.53602 0.54999 0.56402 0.61196 Eigenvalues --- 0.64872 0.65561 1.28706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.89232297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74734 0.25266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02794 D11 1.05841 0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 -0.00000 -0.00000 -0.00000 1.97338 D14 -2.22345 0.00000 -0.00000 -0.00000 -0.00000 -2.22345 D15 -0.16033 -0.00000 -0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00000 0.06359 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 -0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 0.00000 -0.00000 0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 D64 -1.22227 -0.00000 -0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 -0.00000 -0.00000 0.00000 -0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00000 0.95997 D67 -0.10474 -0.00000 -0.00000 0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92628 -0.00000 -0.00001 0.00000 -0.00001 -2.92629 D90 0.21694 -0.00000 -0.00001 0.00000 -0.00001 0.21693 D91 0.22998 -0.00000 -0.00001 -0.00000 -0.00001 0.22998 D92 -2.90998 -0.00000 -0.00001 -0.00000 -0.00001 -2.90999 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.005255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701267 2.596200 2 9 0 -3.549682 -0.999952 1.766494 3 9 0 -6.991854 -0.956897 -1.399013 4 8 0 -0.814832 0.236519 -1.265613 5 7 0 -2.119240 2.019138 0.700684 6 7 0 1.555786 -1.052666 0.249857 7 7 0 -1.848963 2.725769 -0.421586 8 7 0 -3.658817 3.572155 0.623467 9 7 0 8.633201 0.990239 -1.670496 10 6 0 -1.514160 -0.222353 -0.134561 11 6 0 -0.878709 -1.580828 0.288851 12 6 0 -1.367235 0.817532 1.004054 13 6 0 -2.998765 -0.433028 -0.467692 14 6 0 -0.818961 -2.561854 -0.886510 15 6 0 0.489515 -1.408362 0.897829 16 6 0 -3.943041 -0.806163 0.487321 17 6 0 -3.470917 -0.247437 -1.767011 18 6 0 2.659046 -0.984249 1.074821 19 6 0 -5.286132 -0.988489 0.208130 20 6 0 -4.810072 -0.419749 -2.100279 21 6 0 -3.203846 2.529768 1.300503 22 6 0 2.417616 -1.300348 2.383224 23 6 0 -5.695390 -0.787372 -1.100673 24 6 0 3.954100 -0.573981 0.498418 25 6 0 -2.799302 3.644590 -0.421999 26 6 0 5.152288 -0.726615 1.207319 27 6 0 3.990541 -0.016990 -0.785802 28 6 0 6.357726 -0.323937 0.655560 29 6 0 5.190580 0.387190 -1.349135 30 6 0 6.379790 0.236086 -0.627260 31 6 0 7.625994 0.652880 -1.204331 32 1 0 -1.530185 -1.997607 1.061721 33 1 0 -0.313092 1.081632 1.107592 34 1 0 -1.735285 0.429393 1.952631 35 1 0 -0.160357 -2.178887 -1.666804 36 1 0 -1.815123 -2.714660 -1.308417 37 1 0 -0.436396 -3.527061 -0.546629 38 1 0 -1.012756 1.183316 -1.366080 39 1 0 -2.758122 0.033436 -2.532433 40 1 0 -5.983029 -1.275005 0.985253 41 1 0 -5.163974 -0.273244 -3.113407 42 1 0 -3.613206 2.120660 2.212729 43 1 0 3.102535 -1.307172 3.218084 44 1 0 -2.866916 4.390552 -1.200624 45 1 0 5.152796 -1.174259 2.194859 46 1 0 3.064260 0.097194 -1.336121 47 1 0 7.280728 -0.446908 1.210464 48 1 0 5.210240 0.820108 -2.342812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599875 4.266373 6.292666 0.000000 5 N 5.073751 3.506711 6.083410 2.957286 0.000000 6 N 2.560113 5.326235 8.705751 3.094911 4.810930 7 N 5.960634 4.643397 6.400525 2.824567 1.353465 8 N 7.159261 4.714083 5.975941 4.773190 2.188177 9 N 9.348026 12.813915 15.748251 9.486694 11.058758 10 C 3.851062 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107240 6.372497 2.392318 3.829919 12 C 3.663071 2.940686 6.368648 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419614 2.855133 14 C 3.920862 4.115191 6.398684 2.823938 5.019502 15 C 1.745041 4.151685 7.839017 3.014537 4.311871 16 C 5.234255 1.352246 3.588348 3.734388 3.369584 17 C 6.251328 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247157 9.962956 4.362997 5.656177 19 C 6.542593 2.333214 2.343800 4.864677 4.395183 20 C 7.400050 4.108181 2.353821 4.133921 4.586300 21 C 5.942900 3.577104 5.813195 4.189431 1.340483 22 C 1.715558 6.006600 10.146990 5.111232 5.867963 23 C 7.497709 3.587463 1.341106 4.989529 4.889809 24 C 3.981609 7.622087 11.115790 5.148925 6.606863 25 C 7.097833 5.188867 6.301249 4.032959 2.089257 26 C 4.705625 8.724201 12.422810 6.530662 7.789157 27 C 4.968940 8.020935 11.039586 4.835917 6.609455 28 C 6.079612 9.992392 13.521583 7.446516 8.794941 29 C 6.287200 9.382083 12.256458 6.007882 7.765210 30 C 6.759435 10.288453 13.446921 7.222886 8.785001 31 C 8.190469 11.681327 14.707507 8.451311 10.023240 32 H 2.775270 2.360167 6.080141 3.304472 4.075730 33 H 3.334504 3.904185 7.419201 2.568670 2.075251 34 H 3.346101 2.317264 6.386458 3.352840 2.059632 35 H 4.387973 4.966381 6.945094 2.534458 5.202465 36 H 4.787570 3.924792 5.467767 3.116388 5.151487 37 H 3.827527 4.629186 7.092696 3.850283 5.928581 38 H 5.212921 4.584285 6.350686 0.972467 2.488859 39 H 6.458474 4.491685 4.493316 2.328616 3.847627 40 H 6.949004 2.570441 2.608380 5.836211 5.085393 41 H 8.352869 5.191095 2.597628 4.752814 5.391911 42 H 5.822992 3.152996 5.825058 4.845591 2.128032 43 H 2.452441 6.815680 11.105718 6.150796 6.683456 44 H 8.043878 6.190920 6.756455 4.633709 3.130110 45 H 4.439283 8.714758 12.667111 7.041146 8.081637 46 H 4.898206 7.387434 10.111405 3.882233 5.891614 47 H 6.780241 10.858767 14.518129 8.493299 9.731427 48 H 7.108249 9.845570 12.366876 6.148368 8.026321 6 7 8 9 10 6 N 0.000000 7 N 5.130276 0.000000 8 N 6.980017 2.254789 0.000000 9 N 7.612557 10.698019 12.768018 0.000000 10 C 3.203399 2.980923 4.424076 10.334332 0.000000 11 C 2.491434 4.471341 5.864656 10.046187 1.558374 12 C 3.551128 2.430202 3.603352 10.353346 1.548998 13 C 4.652178 3.361870 4.203306 11.780283 1.536037 14 C 3.034535 5.407034 6.926101 10.127951 2.553819 15 C 1.297429 4.929542 6.487641 8.869566 2.546990 16 C 5.509469 4.205451 4.389645 12.885849 2.574302 17 C 5.475755 3.644291 4.509875 12.167614 2.548415 18 C 1.379286 6.027074 7.802560 6.864831 4.411206 19 C 6.842346 5.099645 4.860054 14.184232 3.864217 20 C 6.815268 4.634702 4.967844 13.523845 3.842662 21 C 6.049115 2.199935 1.323611 12.300921 3.533924 22 C 2.314163 6.502329 7.985053 7.766141 4.791678 23 C 7.380641 5.253410 5.111336 14.449675 4.328429 24 C 2.458217 6.738717 8.669636 5.389338 5.515992 25 C 6.440683 1.321883 1.355364 11.802815 4.085029 26 C 3.736023 7.974322 9.821196 4.831787 6.818831 27 C 2.841346 6.461826 8.566253 4.832337 5.546893 28 C 4.873834 8.821037 10.747636 3.509328 7.912092 29 C 4.223942 7.475591 9.609734 3.509784 6.841072 30 C 5.069638 8.599605 10.652104 2.595178 7.922586 31 C 6.470778 9.730590 11.798727 1.159995 9.244071 32 H 3.327951 4.961058 5.978744 10.940140 2.140764 33 H 2.963721 2.720382 4.198924 9.368153 2.164691 34 H 3.990876 3.305023 3.917091 10.997596 2.197736 35 H 2.808400 5.334568 7.110488 9.347194 2.829943 36 H 4.068596 5.512339 6.830477 11.091658 2.771301 37 H 3.275028 6.411619 7.883653 10.194443 3.500352 38 H 3.769386 1.992605 4.082461 9.652690 1.934929 39 H 5.246958 3.539902 4.826332 11.463885 2.713422 40 H 7.577861 5.922490 5.387746 15.027259 4.725764 41 H 7.554748 5.218168 5.569274 13.929839 4.711396 42 H 6.375057 3.227743 2.152829 12.896968 3.924981 43 H 3.356721 7.350452 8.732454 7.730756 5.807834 44 H 7.161900 2.101101 2.150392 12.001483 4.923955 45 H 4.091002 8.430933 10.131251 5.633759 7.126052 46 H 2.472448 5.646729 7.817615 5.649995 4.744237 47 H 5.836495 9.802078 11.669237 3.492063 8.899976 48 H 4.856361 7.560093 9.748474 3.492509 7.154066 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837934 4.492072 17 C 3.567077 3.638467 1.394848 3.628316 4.912651 18 C 3.672788 4.411617 5.890163 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.861000 5.831816 20 C 4.744646 4.798008 2.438514 4.689437 6.168601 21 C 4.829772 2.528393 3.456405 6.032853 5.414049 22 C 3.915460 4.551112 6.182002 4.770533 2.436317 23 C 5.075506 5.073314 2.792492 5.193670 6.529371 24 C 4.941022 5.523458 7.021080 5.352736 3.585955 25 C 5.612395 3.475155 4.082749 6.531268 6.171757 26 C 6.160048 6.702976 8.326555 6.588478 4.722501 27 C 5.225904 5.710148 7.008900 5.442223 4.126465 28 C 7.353927 7.816612 9.424304 7.674053 5.972484 29 C 6.587288 6.980518 8.277383 6.710102 5.511158 30 C 7.538319 7.938241 9.403748 7.727723 6.302813 31 C 8.919026 9.261871 10.705481 9.041726 7.719918 32 H 1.093368 2.820440 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072407 35 H 2.167554 4.191487 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713650 3.780719 3.754849 39 H 3.754689 3.880222 2.130412 3.633860 4.938889 40 H 5.160677 5.067999 3.424297 5.641548 6.474508 41 H 5.625711 5.706006 3.422495 5.392211 7.024275 42 H 4.987965 2.864162 3.752801 6.272083 5.569136 43 H 4.950313 5.421728 7.181569 5.813781 3.495954 44 H 6.467524 4.458264 4.880727 7.254566 7.021149 45 H 6.338550 6.920697 8.607354 6.861642 4.845955 46 H 4.582936 5.062950 6.147811 4.727801 3.726466 47 H 8.289244 8.742350 10.415583 8.629906 6.866055 48 H 7.054463 7.380021 8.513177 7.064684 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796716 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512280 4.146545 6.839061 4.231705 4.779638 22 C 6.655570 7.280652 1.367525 8.010993 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900561 7.769793 1.475712 9.254078 9.142633 25 C 4.684464 4.172290 7.311647 5.295924 4.835151 26 C 9.124129 9.134327 2.510017 10.489403 10.501572 27 C 8.073745 7.529226 2.484027 9.380212 8.907349 28 C 10.313420 10.123088 3.780479 11.671385 11.503197 29 C 9.392534 8.694763 3.763652 10.680780 10.061233 30 C 10.435009 9.928206 4.269688 11.759728 11.305438 31 C 11.782744 11.147583 5.704849 13.092446 12.514352 32 H 2.751608 3.851137 4.310072 3.981717 4.821363 33 H 4.138241 4.472318 3.619743 5.461278 5.724284 34 H 2.923682 4.160079 4.698838 4.202640 5.157659 35 H 4.564354 3.834104 4.110073 5.586232 4.990223 36 H 3.375659 3.006518 5.356523 4.162629 3.855305 37 H 4.557291 4.631801 4.321661 5.525753 5.585540 38 H 3.997460 2.872344 4.913091 5.045455 4.186703 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647429 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413519 4.633191 7.090588 4.060038 5.146670 43 H 7.572860 8.317721 2.212360 8.918022 9.575064 44 H 5.568935 4.711322 8.037561 6.063932 5.265381 45 H 9.262042 9.535399 2.740324 10.627926 10.875488 46 H 7.296798 6.558428 2.673268 8.561102 7.928195 47 H 11.252777 11.158092 4.654791 12.618398 12.535917 48 H 9.717868 8.765483 4.630822 10.952267 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887881 0.000000 23 C 4.793418 8.844294 0.000000 24 C 7.843009 2.537890 9.783418 0.000000 25 C 2.091290 7.716082 5.337623 8.015731 0.000000 26 C 8.968706 3.031560 11.090655 1.400533 9.218996 27 C 7.911880 3.763487 9.721620 1.400282 7.722790 28 C 9.999162 4.411651 12.189205 2.421700 10.038002 29 C 9.059669 4.946476 10.951971 2.422021 8.678044 30 C 10.041082 5.207924 12.127719 2.794161 9.793659 31 C 11.273080 6.619128 13.399415 4.229344 10.874243 32 H 4.832730 4.221098 4.846601 5.693979 5.970466 33 H 3.238946 3.841592 6.110544 4.617474 3.884539 34 H 2.644526 4.519292 5.146417 5.957398 4.136241 35 H 6.343435 4.880625 5.735277 4.918604 6.513560 36 H 6.019887 5.791768 4.337518 6.413353 6.495723 37 H 6.910561 4.657002 5.955659 5.393445 7.551916 38 H 3.704656 5.656263 5.087348 5.588747 3.184479 39 H 4.595840 7.261607 3.369155 7.389787 4.182830 40 H 4.722239 8.516208 2.161390 9.973714 6.026516 41 H 5.584047 9.420637 2.144255 9.811982 5.308934 42 H 1.080325 6.935645 4.875528 8.213652 3.150650 43 H 7.626904 1.079885 9.814547 2.942672 8.520670 44 H 3.135550 8.553162 5.900945 8.605788 1.080411 45 H 9.184397 2.744556 11.344309 2.162202 9.659457 46 H 7.222074 4.025519 8.807347 2.146585 6.913826 47 H 10.899312 5.074800 13.184723 3.404352 11.000559 48 H 9.327032 5.884769 11.093226 3.404991 8.707467 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803828 6.149358 8.073740 7.527826 8.391052 33 H 5.757611 4.828371 6.832259 6.066973 6.965582 34 H 7.023568 6.362654 8.230840 7.672747 8.517491 35 H 6.212397 4.762344 7.163771 5.942911 7.048849 36 H 7.669816 6.423106 8.738892 7.661789 8.736561 37 H 6.492474 5.654695 7.606927 6.901321 7.786409 38 H 6.948236 5.177880 7.789919 6.254236 7.489515 39 H 8.782826 6.971207 9.663835 8.044079 9.336606 40 H 11.151024 10.207416 12.381739 11.535241 12.558778 41 H 11.193725 9.449262 12.122592 10.524524 11.819426 42 H 9.271015 8.448533 10.383656 9.653934 10.558273 43 H 2.929456 4.299330 4.257881 5.300028 5.282871 44 H 9.812809 8.162305 10.524535 8.998455 10.153320 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146044 3.393305 47 H 2.146742 3.872369 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279970 3.311364 0.000000 34 H 9.881796 2.593476 1.778241 0.000000 35 H 8.298196 3.058453 4.283875 4.731156 0.000000 36 H 10.024264 2.492571 4.743947 4.530550 1.775879 37 H 9.105307 2.474347 4.898132 4.856639 1.774418 38 H 8.656530 4.034875 2.572727 3.479122 3.481584 39 H 10.487013 4.307077 4.508512 4.617227 3.520238 40 H 13.918208 4.511742 6.141408 4.678047 6.461727 41 H 12.964781 5.797373 6.571422 6.157463 5.546199 42 H 11.838509 4.756461 3.632033 2.540595 6.742333 43 H 6.622783 5.156423 4.671944 5.293536 5.938727 44 H 11.138732 6.907505 4.774812 5.187908 7.120415 45 H 4.583627 6.828187 6.012247 7.076442 6.644645 46 H 4.597344 5.589881 4.283382 5.827682 3.960815 47 H 2.675813 8.947569 7.746814 9.088851 8.163833 48 H 2.675812 8.060006 6.517736 8.175806 6.188237 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815738 0.000000 39 H 3.152696 4.691585 2.393514 0.000000 40 H 4.970409 6.179284 6.022933 4.948349 0.000000 41 H 4.520321 6.286944 4.733639 2.493933 4.298068 42 H 6.245950 7.042935 4.522038 5.253974 4.318947 43 H 6.830344 5.623611 6.644750 8.319434 9.355962 44 H 7.183448 8.308052 3.708322 4.557413 6.825449 45 H 7.949697 6.655110 7.500164 9.294539 11.201781 46 H 5.631667 5.100305 4.219314 5.944356 9.440611 47 H 9.706801 8.492863 8.836180 10.724670 13.291491 48 H 7.932231 7.349058 6.309643 8.009345 11.864012 41 42 43 44 45 41 H 0.000000 42 H 6.041803 0.000000 43 H 10.463840 7.606704 0.000000 44 H 5.539513 4.166573 9.360736 0.000000 45 H 11.637236 9.364806 2.295262 10.334998 0.000000 46 H 8.426138 7.827982 4.765973 7.323259 4.294927 47 H 13.175608 11.237204 4.714647 11.497349 2.454826 48 H 10.460093 10.014868 6.315957 8.904668 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240129651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8818962553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2050. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 -0.000003489 -0.000002310 2 9 0.000000401 -0.000002261 -0.000000351 3 9 -0.000000351 0.000002018 0.000000468 4 8 -0.000000284 0.000001662 0.000000634 5 7 0.000000164 -0.000000890 0.000003329 6 7 -0.000000138 -0.000000408 -0.000001571 7 7 -0.000000006 0.000000511 0.000004082 8 7 0.000000264 -0.000000780 0.000005730 9 7 -0.000000381 0.000001938 -0.000000538 10 6 -0.000000037 0.000000159 0.000000194 11 6 0.000000023 -0.000000357 -0.000001735 12 6 0.000000283 -0.000001355 0.000001498 13 6 -0.000000110 0.000000671 0.000000237 14 6 -0.000000262 0.000001166 -0.000003075 15 6 0.000000354 -0.000001222 -0.000001961 16 6 0.000000087 -0.000000551 -0.000000123 17 6 -0.000000378 0.000002385 0.000000630 18 6 0.000000112 -0.000001563 -0.000001900 19 6 0.000000025 -0.000000147 0.000000032 20 6 -0.000000500 0.000002868 0.000000667 21 6 0.000000419 -0.000001638 0.000004192 22 6 0.000000528 -0.000003269 -0.000002028 23 6 -0.000000253 0.000001573 0.000000410 24 6 0.000000191 -0.000000801 -0.000001533 25 6 -0.000000012 0.000000641 0.000005564 26 6 0.000000352 -0.000001812 -0.000002007 27 6 -0.000000187 0.000000957 -0.000000897 28 6 0.000000130 -0.000001093 -0.000001820 29 6 -0.000000246 0.000001637 -0.000000527 30 6 -0.000000149 0.000000618 -0.000001028 31 6 -0.000000226 0.000001339 -0.000000794 32 1 0.000000203 -0.000001392 -0.000002176 33 1 0.000000282 -0.000001485 0.000001618 34 1 0.000000476 -0.000002547 0.000001073 35 1 -0.000000443 0.000002163 -0.000002713 36 1 -0.000000364 0.000001742 -0.000003048 37 1 -0.000000218 0.000000700 -0.000004442 38 1 -0.000000273 0.000001800 0.000001902 39 1 -0.000000579 0.000003378 0.000000791 40 1 0.000000200 -0.000001158 -0.000000188 41 1 -0.000000717 0.000004220 0.000000938 42 1 0.000000595 -0.000002833 0.000003731 43 1 0.000000730 -0.000004362 -0.000002307 44 1 -0.000000147 0.000001631 0.000006564 45 1 0.000000472 -0.000003107 -0.000002635 46 1 -0.000000320 0.000001663 -0.000000440 47 1 0.000000272 -0.000001864 -0.000002157 48 1 -0.000000523 0.000002943 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000052 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 56 DE= 8.64D-12 DEPred=-3.01D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00137 0.00321 0.00382 0.00494 0.00617 Eigenvalues --- 0.00852 0.00946 0.01181 0.01438 0.01501 Eigenvalues --- 0.01726 0.01870 0.01951 0.02098 0.02102 Eigenvalues --- 0.02149 0.02159 0.02174 0.02196 0.02205 Eigenvalues --- 0.02214 0.02216 0.02227 0.02238 0.02251 Eigenvalues --- 0.02269 0.02278 0.02288 0.02318 0.02469 Eigenvalues --- 0.02513 0.02695 0.02788 0.03371 0.03930 Eigenvalues --- 0.04947 0.05169 0.05333 0.05579 0.05612 Eigenvalues --- 0.05693 0.06037 0.06442 0.06563 0.06935 Eigenvalues --- 0.07646 0.08369 0.08482 0.09324 0.12357 Eigenvalues --- 0.14712 0.15290 0.15624 0.15951 0.15959 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16032 0.16086 0.16148 0.16428 0.17097 Eigenvalues --- 0.17533 0.19495 0.20327 0.21974 0.22278 Eigenvalues --- 0.22838 0.23085 0.23413 0.23958 0.24010 Eigenvalues --- 0.24247 0.24781 0.24836 0.24971 0.25121 Eigenvalues --- 0.25431 0.25862 0.26004 0.26572 0.27388 Eigenvalues --- 0.28464 0.29174 0.29636 0.30450 0.31957 Eigenvalues --- 0.32602 0.32758 0.33715 0.34517 0.34529 Eigenvalues --- 0.34591 0.34635 0.34690 0.34918 0.35088 Eigenvalues --- 0.35414 0.35490 0.35535 0.35585 0.35660 Eigenvalues --- 0.35742 0.35788 0.36012 0.36068 0.36247 Eigenvalues --- 0.36411 0.40318 0.41450 0.42065 0.42667 Eigenvalues --- 0.43073 0.43546 0.44439 0.45907 0.46479 Eigenvalues --- 0.46592 0.46843 0.47521 0.47736 0.47859 Eigenvalues --- 0.47975 0.49177 0.49904 0.50431 0.51962 Eigenvalues --- 0.52531 0.53619 0.55021 0.56417 0.61115 Eigenvalues --- 0.64749 0.65471 1.28601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-7.81158531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33089 0.66911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 0.00000 -0.00000 0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 -0.00000 -0.00000 -0.00000 -0.75743 D7 1.35575 0.00000 -0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 D14 -2.22345 0.00000 0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 -0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 -0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 -0.00000 0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25051 0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93665 0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 -0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99928 0.00000 0.00000 0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00000 -1.22226 D65 -2.17095 0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95997 0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10475 0.00000 0.00000 0.00000 0.00000 -0.10474 D68 3.02617 0.00000 0.00000 0.00000 0.00000 3.02617 D69 -0.00454 0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 -0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92629 0.00000 0.00000 -0.00000 0.00000 -2.92628 D90 0.21693 0.00000 0.00000 -0.00000 0.00000 0.21694 D91 0.22998 0.00000 0.00000 -0.00000 0.00000 0.22998 D92 -2.90999 0.00000 0.00000 -0.00000 0.00000 -2.90999 D93 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.353214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701272 2.596199 2 9 0 -3.549681 -0.999948 1.766495 3 9 0 -6.991856 -0.956893 -1.399008 4 8 0 -0.814832 0.236514 -1.265617 5 7 0 -2.119237 2.019137 0.700680 6 7 0 1.555785 -1.052668 0.249856 7 7 0 -1.848962 2.725766 -0.421592 8 7 0 -3.658811 3.572156 0.623466 9 7 0 8.633199 0.990249 -1.670491 10 6 0 -1.514160 -0.222356 -0.134563 11 6 0 -0.878710 -1.580830 0.288850 12 6 0 -1.367232 0.817531 1.004051 13 6 0 -2.998765 -0.433029 -0.467692 14 6 0 -0.818963 -2.561857 -0.886510 15 6 0 0.489514 -1.408366 0.897828 16 6 0 -3.943041 -0.806160 0.487323 17 6 0 -3.470918 -0.247440 -1.767011 18 6 0 2.659045 -0.984252 1.074821 19 6 0 -5.286132 -0.988485 0.208133 20 6 0 -4.810074 -0.419750 -2.100277 21 6 0 -3.203839 2.529771 1.300502 22 6 0 2.417615 -1.300352 2.383223 23 6 0 -5.695391 -0.787370 -1.100669 24 6 0 3.954099 -0.573982 0.498418 25 6 0 -2.799299 3.644589 -0.422003 26 6 0 5.152287 -0.726618 1.207319 27 6 0 3.990540 -0.016985 -0.785800 28 6 0 6.357724 -0.323938 0.655560 29 6 0 5.190578 0.387198 -1.349131 30 6 0 6.379789 0.236091 -0.627257 31 6 0 7.625992 0.652888 -1.204327 32 1 0 -1.530186 -1.997608 1.061720 33 1 0 -0.313088 1.081630 1.107587 34 1 0 -1.735281 0.429393 1.952629 35 1 0 -0.160357 -2.178892 -1.666804 36 1 0 -1.815125 -2.714663 -1.308418 37 1 0 -0.436398 -3.527064 -0.546629 38 1 0 -1.012756 1.183311 -1.366085 39 1 0 -2.758124 0.033431 -2.532435 40 1 0 -5.983029 -1.274998 0.985257 41 1 0 -5.163977 -0.273247 -3.113405 42 1 0 -3.613197 2.120665 2.212730 43 1 0 3.102534 -1.307176 3.218084 44 1 0 -2.866914 4.390549 -1.200629 45 1 0 5.152795 -1.174266 2.194856 46 1 0 3.064258 0.097201 -1.336118 47 1 0 7.280728 -0.446911 1.210463 48 1 0 5.210237 0.820120 -2.342807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073752 3.506709 6.083410 2.957286 0.000000 6 N 2.560113 5.326233 8.705751 3.094911 4.810927 7 N 5.960637 4.643394 6.400522 2.824567 1.353465 8 N 7.159262 4.714081 5.975942 4.773191 2.188177 9 N 9.348026 12.813911 15.748251 9.486692 11.058749 10 C 3.851063 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107241 6.372497 2.392318 3.829919 12 C 3.663073 2.940686 6.368648 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419614 2.855133 14 C 3.920861 4.115194 6.398686 2.823937 5.019502 15 C 1.745041 4.151685 7.839017 3.014538 4.311870 16 C 5.234254 1.352246 3.588348 3.734388 3.369583 17 C 6.251328 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247154 9.962955 4.362997 5.656174 19 C 6.542592 2.333214 2.343799 4.864677 4.395182 20 C 7.400049 4.108181 2.353821 4.133921 4.586300 21 C 5.942900 3.577103 5.813197 4.189432 1.340483 22 C 1.715558 6.006597 10.146989 5.111233 5.867962 23 C 7.497708 3.587464 1.341106 4.989529 4.889808 24 C 3.981609 7.622085 11.115790 5.148925 6.606858 25 C 7.097835 5.188865 6.301247 4.032960 2.089257 26 C 4.705625 8.724198 12.422809 6.530662 7.789154 27 C 4.968940 8.020932 11.039587 4.835916 6.609446 28 C 6.079612 9.992389 13.521582 7.446516 8.794936 29 C 6.287200 9.382080 12.256458 6.007880 7.765201 30 C 6.759435 10.288450 13.446922 7.222885 8.784993 31 C 8.190469 11.681323 14.707508 8.451309 10.023231 32 H 2.775270 2.360168 6.080141 3.304471 4.075730 33 H 3.334507 3.904185 7.419201 2.568669 2.075251 34 H 3.346101 2.317263 6.386458 3.352839 2.059632 35 H 4.387972 4.966384 6.945097 2.534457 5.202465 36 H 4.787570 3.924796 5.467770 3.116386 5.151488 37 H 3.827525 4.629189 7.092698 3.850283 5.928581 38 H 5.212924 4.584284 6.350685 0.972467 2.488860 39 H 6.458475 4.491685 4.493316 2.328616 3.847628 40 H 6.949002 2.570441 2.608380 5.836211 5.085391 41 H 8.352869 5.191095 2.597629 4.752814 5.391912 42 H 5.822991 3.152996 5.825063 4.845592 2.128032 43 H 2.452442 6.815677 11.105717 6.150797 6.683455 44 H 8.043881 6.190917 6.756452 4.633710 3.130110 45 H 4.439283 8.714756 12.667110 7.041147 8.081636 46 H 4.898206 7.387430 10.111405 3.882231 5.891604 47 H 6.780241 10.858764 14.518129 8.493299 9.731423 48 H 7.108249 9.845566 12.366876 6.148365 8.026309 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980014 2.254789 0.000000 9 N 7.612557 10.698012 12.768006 0.000000 10 C 3.203398 2.980922 4.424077 10.334330 0.000000 11 C 2.491434 4.471341 5.864657 10.046187 1.558373 12 C 3.551124 2.430203 3.603352 10.353339 1.548998 13 C 4.652178 3.361868 4.203307 11.780281 1.536037 14 C 3.034536 5.407033 6.926102 10.127954 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509469 4.205448 4.389644 12.885847 2.574302 17 C 5.475755 3.644289 4.509878 12.167615 2.548415 18 C 1.379286 6.027074 7.802556 6.864831 4.411206 19 C 6.842346 5.099642 4.860054 14.184230 3.864217 20 C 6.815268 4.634700 4.967847 13.523846 3.842662 21 C 6.049111 2.199935 1.323611 12.300910 3.533925 22 C 2.314163 6.502330 7.985051 7.766140 4.791678 23 C 7.380641 5.253407 5.111337 14.449675 4.328429 24 C 2.458217 6.738714 8.669630 5.389338 5.515991 25 C 6.440681 1.321883 1.355364 11.802807 4.085029 26 C 3.736023 7.974322 9.821192 4.831787 6.818830 27 C 2.841346 6.461820 8.566243 4.832337 5.546891 28 C 4.873834 8.821035 10.747630 3.509328 7.912090 29 C 4.223942 7.475584 9.609723 3.509784 6.841070 30 C 5.069638 8.599600 10.652095 2.595178 7.922584 31 C 6.470779 9.730583 11.798717 1.159995 9.244069 32 H 3.327951 4.961058 5.978745 10.940140 2.140765 33 H 2.963717 2.720383 4.198924 9.368144 2.164691 34 H 3.990872 3.305023 3.917091 10.997587 2.197736 35 H 2.808400 5.334567 7.110490 9.347198 2.829943 36 H 4.068597 5.512338 6.830479 11.091661 2.771301 37 H 3.275030 6.411619 7.883654 10.194448 3.500352 38 H 3.769386 1.992605 4.082462 9.652688 1.934929 39 H 5.246958 3.539901 4.826336 11.463886 2.713422 40 H 7.577860 5.922486 5.387744 15.027257 4.725764 41 H 7.554749 5.218166 5.569277 13.929841 4.711396 42 H 6.375052 3.227743 2.152829 12.896955 3.924983 43 H 3.356721 7.350454 8.732452 7.730756 5.807834 44 H 7.161898 2.101101 2.150392 12.001476 4.923955 45 H 4.091001 8.430935 10.131249 5.633759 7.126052 46 H 2.472448 5.646720 7.817604 5.649995 4.744234 47 H 5.836495 9.802077 11.669232 3.492063 8.899975 48 H 4.856362 7.560083 9.748461 3.492509 7.154062 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837936 4.492072 17 C 3.567077 3.638467 1.394848 3.628316 4.912651 18 C 3.672787 4.411614 5.890162 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861003 5.831815 20 C 4.744645 4.798008 2.438514 4.689437 6.168601 21 C 4.829773 2.528393 3.456406 6.032854 5.414048 22 C 3.915460 4.551111 6.182001 4.770533 2.436317 23 C 5.075506 5.073314 2.792492 5.193671 6.529371 24 C 4.941022 5.523453 7.021079 5.352737 3.585955 25 C 5.612395 3.475155 4.082749 6.531269 6.171757 26 C 6.160048 6.702973 8.326555 6.588479 4.722501 27 C 5.225904 5.710140 7.008899 5.442227 4.126466 28 C 7.353927 7.816607 9.424303 7.674054 5.972484 29 C 6.587288 6.980510 8.277381 6.710106 5.511159 30 C 7.538319 7.938235 9.403746 7.727726 6.302813 31 C 8.919026 9.261864 10.705480 9.041729 7.719918 32 H 1.093368 2.820441 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072405 35 H 2.167554 4.191487 3.541534 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780719 3.754851 39 H 3.754688 3.880222 2.130412 3.633859 4.938890 40 H 5.160677 5.067999 3.424297 5.641551 6.474507 41 H 5.625711 5.706006 3.422495 5.392211 7.024275 42 H 4.987965 2.864162 3.752804 6.272085 5.569135 43 H 4.950313 5.421727 7.181568 5.813781 3.495954 44 H 6.467524 4.458264 4.880725 7.254566 7.021150 45 H 6.338550 6.920696 8.607353 6.861641 4.845955 46 H 4.582936 5.062941 6.147809 4.727805 3.726466 47 H 8.289244 8.742347 10.415583 8.629906 6.866055 48 H 7.054463 7.380011 8.513175 7.064688 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796716 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512280 4.146548 6.839057 4.231706 4.779641 22 C 6.655569 7.280652 1.367525 8.010992 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900559 7.769793 1.475712 9.254077 9.142633 25 C 4.684462 4.172290 7.311646 5.295921 4.835150 26 C 9.124128 9.134327 2.510017 10.489402 10.501572 27 C 8.073743 7.529226 2.484027 9.380211 8.907350 28 C 10.313419 10.123089 3.780479 11.671384 11.503197 29 C 9.392532 8.694763 3.763652 10.680778 10.061234 30 C 10.435007 9.928206 4.269688 11.759727 11.305439 31 C 11.782742 11.147584 5.704849 13.092444 12.514353 32 H 2.751608 3.851136 4.310072 3.981717 4.821362 33 H 4.138240 4.472318 3.619740 5.461278 5.724284 34 H 2.923682 4.160079 4.698834 4.202641 5.157659 35 H 4.564356 3.834105 4.110074 5.586235 4.990225 36 H 3.375662 3.006518 5.356524 4.162633 3.855306 37 H 4.557293 4.631801 4.321662 5.525755 5.585541 38 H 3.997459 2.872343 4.913092 5.045454 4.186702 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413522 4.633195 7.090583 4.060041 5.146675 43 H 7.572859 8.317721 2.212360 8.918020 9.575064 44 H 5.568933 4.711321 8.037561 6.063928 5.265379 45 H 9.262041 9.535399 2.740324 10.627925 10.875488 46 H 7.296796 6.558428 2.673268 8.561100 7.928196 47 H 11.252776 11.158093 4.654791 12.618396 12.535918 48 H 9.717866 8.765483 4.630823 10.952265 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887878 0.000000 23 C 4.793420 8.844293 0.000000 24 C 7.843002 2.537890 9.783418 0.000000 25 C 2.091290 7.716082 5.337621 8.015728 0.000000 26 C 8.968701 3.031560 11.090655 1.400533 9.218995 27 C 7.911871 3.763486 9.721620 1.400282 7.722783 28 C 9.999155 4.411651 12.189205 2.421700 10.037999 29 C 9.059658 4.946475 10.951971 2.422021 8.678035 30 C 10.041073 5.207924 12.127719 2.794161 9.793653 31 C 11.273069 6.619128 13.399415 4.229344 10.874235 32 H 4.832731 4.221098 4.846600 5.693980 5.970466 33 H 3.238946 3.841591 6.110544 4.617469 3.884539 34 H 2.644526 4.519289 5.146418 5.957393 4.136241 35 H 6.343436 4.880624 5.735280 4.918605 6.513560 36 H 6.019890 5.791768 4.337520 6.413354 6.495722 37 H 6.910562 4.657002 5.955661 5.393448 7.551916 38 H 3.704657 5.656265 5.087347 5.588747 3.184480 39 H 4.595844 7.261607 3.369155 7.389787 4.182832 40 H 4.722239 8.516206 2.161390 9.973712 6.026512 41 H 5.584051 9.420637 2.144255 9.811983 5.308934 42 H 1.080325 6.935641 4.875532 8.213644 3.150649 43 H 7.626901 1.079885 9.814546 2.942672 8.520671 44 H 3.135550 8.553163 5.900942 8.605786 1.080411 45 H 9.184394 2.744557 11.344308 2.162202 9.659457 46 H 7.222063 4.025518 8.807347 2.146585 6.913817 47 H 10.899306 5.074800 13.184722 3.404352 11.000557 48 H 9.327019 5.884768 11.093226 3.404991 8.707455 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803828 6.149358 8.073740 7.527826 8.391052 33 H 5.757607 4.828362 6.832253 6.066963 6.965574 34 H 7.023563 6.362646 8.230834 7.672738 8.517484 35 H 6.212397 4.762348 7.163772 5.942915 7.048852 36 H 7.669817 6.423109 8.738893 7.661792 8.736563 37 H 6.492475 5.654700 7.606930 6.901327 7.786414 38 H 6.948237 5.177877 7.789918 6.254233 7.489513 39 H 8.782827 6.971208 9.663836 8.044080 9.336607 40 H 11.151022 10.207414 12.381737 11.535239 12.558776 41 H 11.193726 9.449264 12.122593 10.524526 11.819428 42 H 9.271008 8.448523 10.383647 9.653922 10.558262 43 H 2.929456 4.299329 4.257881 5.300027 5.282871 44 H 9.812809 8.162298 10.524532 8.998447 10.153314 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279961 3.311365 0.000000 34 H 9.881788 2.593477 1.778241 0.000000 35 H 8.298198 3.058453 4.283874 4.731155 0.000000 36 H 10.024266 2.492571 4.743947 4.530551 1.775879 37 H 9.105312 2.474347 4.898132 4.856639 1.774418 38 H 8.656528 4.034875 2.572727 3.479122 3.481583 39 H 10.487014 4.307075 4.508512 4.617227 3.520238 40 H 13.918206 4.511742 6.141408 4.678047 6.461730 41 H 12.964783 5.797372 6.571422 6.157464 5.546201 42 H 11.838497 4.756462 3.632032 2.540595 6.742334 43 H 6.622782 5.156423 4.671944 5.293533 5.938727 44 H 11.138725 6.907505 4.774813 5.187907 7.120416 45 H 4.583627 6.828187 6.012246 7.076439 6.644643 46 H 4.597344 5.589881 4.283370 5.827673 3.960820 47 H 2.675813 8.947569 7.746809 9.088846 8.163833 48 H 2.675813 8.060006 6.517724 8.175797 6.188242 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815738 0.000000 39 H 3.152694 4.691584 2.393514 0.000000 40 H 4.970413 6.179287 6.022932 4.948349 0.000000 41 H 4.520321 6.286944 4.733637 2.493933 4.298068 42 H 6.245954 7.042937 4.522039 5.253978 4.318949 43 H 6.830344 5.623611 6.644752 8.319435 9.355960 44 H 7.183447 8.308052 3.708322 4.557414 6.825444 45 H 7.949696 6.655110 7.500166 9.294539 11.201779 46 H 5.631671 5.100312 4.219310 5.944356 9.440610 47 H 9.706801 8.492864 8.836181 10.724670 13.291489 48 H 7.932236 7.349065 6.309639 8.009346 11.864010 41 42 43 44 45 41 H 0.000000 42 H 6.041808 0.000000 43 H 10.463840 7.606699 0.000000 44 H 5.539512 4.166573 9.360737 0.000000 45 H 11.637236 9.364801 2.295263 10.335000 0.000000 46 H 8.426140 7.827971 4.765972 7.323250 4.294927 47 H 13.175609 11.237196 4.714648 11.497348 2.454826 48 H 10.460095 10.014855 6.315956 8.904657 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241720457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820553349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2867 1170. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 594. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000511 -0.000003462 -0.000002304 2 9 0.000000385 -0.000002300 -0.000000359 3 9 -0.000000367 0.000001982 0.000000433 4 8 -0.000000281 0.000001685 0.000000616 5 7 0.000000154 -0.000000891 0.000003362 6 7 -0.000000162 -0.000000471 -0.000001531 7 7 0.000000123 0.000000665 0.000004195 8 7 0.000000196 -0.000000850 0.000005637 9 7 -0.000000289 0.000001892 -0.000000617 10 6 -0.000000054 0.000000150 0.000000191 11 6 0.000000046 -0.000000383 -0.000001703 12 6 0.000000283 -0.000001348 0.000001489 13 6 -0.000000130 0.000000674 0.000000266 14 6 -0.000000268 0.000001172 -0.000003065 15 6 0.000000371 -0.000001171 -0.000001995 16 6 0.000000123 -0.000000536 -0.000000144 17 6 -0.000000392 0.000002431 0.000000633 18 6 0.000000109 -0.000001530 -0.000001916 19 6 0.000000027 -0.000000202 0.000000024 20 6 -0.000000491 0.000002892 0.000000656 21 6 0.000000354 -0.000001720 0.000004122 22 6 0.000000535 -0.000003267 -0.000002031 23 6 -0.000000227 0.000001575 0.000000440 24 6 0.000000152 -0.000000778 -0.000001534 25 6 0.000000011 0.000000675 0.000005590 26 6 0.000000410 -0.000001710 -0.000001959 27 6 -0.000000155 0.000000918 -0.000000962 28 6 0.000000146 -0.000000979 -0.000001925 29 6 -0.000000125 0.000001533 -0.000000501 30 6 -0.000000075 0.000000616 -0.000001066 31 6 -0.000000509 0.000001295 -0.000000639 32 1 0.000000205 -0.000001392 -0.000002183 33 1 0.000000277 -0.000001479 0.000001622 34 1 0.000000469 -0.000002556 0.000001076 35 1 -0.000000446 0.000002166 -0.000002718 36 1 -0.000000370 0.000001738 -0.000003052 37 1 -0.000000215 0.000000700 -0.000004447 38 1 -0.000000259 0.000001801 0.000001915 39 1 -0.000000580 0.000003411 0.000000799 40 1 0.000000205 -0.000001188 -0.000000190 41 1 -0.000000718 0.000004232 0.000000943 42 1 0.000000564 -0.000002865 0.000003718 43 1 0.000000744 -0.000004369 -0.000002298 44 1 -0.000000132 0.000001638 0.000006585 45 1 0.000000457 -0.000003055 -0.000002588 46 1 -0.000000317 0.000001618 -0.000000453 47 1 0.000000234 -0.000001826 -0.000002139 48 1 -0.000000530 0.000002868 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006585 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000090 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 57 DE= 9.55D-12 DEPred=-5.35D-12 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00187 0.00306 0.00317 0.00528 0.00671 Eigenvalues --- 0.00892 0.00926 0.01249 0.01432 0.01486 Eigenvalues --- 0.01717 0.01849 0.01964 0.02096 0.02104 Eigenvalues --- 0.02149 0.02161 0.02173 0.02195 0.02205 Eigenvalues --- 0.02212 0.02216 0.02223 0.02239 0.02255 Eigenvalues --- 0.02268 0.02280 0.02291 0.02316 0.02471 Eigenvalues --- 0.02514 0.02703 0.02799 0.03222 0.03912 Eigenvalues --- 0.04940 0.05230 0.05288 0.05569 0.05612 Eigenvalues --- 0.05692 0.05973 0.06442 0.06534 0.07067 Eigenvalues --- 0.07639 0.08276 0.08500 0.09321 0.12409 Eigenvalues --- 0.14508 0.15270 0.15559 0.15945 0.15964 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16034 0.16083 0.16151 0.16427 0.17088 Eigenvalues --- 0.17468 0.19477 0.20036 0.21965 0.22158 Eigenvalues --- 0.22801 0.22872 0.23287 0.23881 0.23974 Eigenvalues --- 0.24261 0.24710 0.24810 0.24974 0.25184 Eigenvalues --- 0.25399 0.25839 0.26090 0.26574 0.27285 Eigenvalues --- 0.28490 0.29127 0.29650 0.30456 0.31927 Eigenvalues --- 0.32393 0.32860 0.33694 0.34510 0.34526 Eigenvalues --- 0.34585 0.34656 0.34812 0.34919 0.35081 Eigenvalues --- 0.35436 0.35489 0.35536 0.35580 0.35646 Eigenvalues --- 0.35722 0.35805 0.36017 0.36075 0.36222 Eigenvalues --- 0.36548 0.40186 0.41411 0.42091 0.42646 Eigenvalues --- 0.42973 0.43556 0.44139 0.45741 0.46381 Eigenvalues --- 0.46600 0.46859 0.47551 0.47736 0.47875 Eigenvalues --- 0.47972 0.49017 0.49888 0.50210 0.52063 Eigenvalues --- 0.52526 0.53598 0.55037 0.56409 0.61209 Eigenvalues --- 0.65176 0.65513 1.28649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.24263036D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43252 0.56748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 0.00000 -0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35576 D8 3.03744 0.00000 -0.00000 -0.00000 -0.00001 3.03743 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00001 -0.00001 -1.02795 D11 1.05841 -0.00000 -0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00001 -0.00001 3.12153 D13 1.97338 -0.00000 -0.00000 -0.00001 -0.00001 1.97336 D14 -2.22345 -0.00000 -0.00000 -0.00001 -0.00001 -2.22346 D15 -0.16033 -0.00000 -0.00000 -0.00001 -0.00001 -0.16034 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11911 -0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 -0.00000 -0.00000 -0.00001 -0.00001 1.25050 D32 -2.98702 -0.00000 -0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 -0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00001 -0.00001 1.22534 D36 1.17484 -0.00000 -0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 -0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00000 -0.96994 D53 2.16521 0.00000 -0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 D64 -1.22226 -0.00000 -0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 -0.00000 -0.00000 -0.00000 -0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00000 0.95997 D67 -0.10474 -0.00000 -0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92628 -0.00000 -0.00000 0.00001 0.00001 -2.92628 D90 0.21694 -0.00000 -0.00000 0.00001 0.00001 0.21694 D91 0.22998 -0.00000 -0.00000 0.00001 0.00001 0.22999 D92 -2.90999 -0.00000 -0.00000 0.00001 0.00000 -2.90998 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 -0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.617830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763218 -1.701258 2.596206 2 9 0 -3.549687 -0.999957 1.766491 3 9 0 -6.991848 -0.956904 -1.399027 4 8 0 -0.814828 0.236523 -1.265605 5 7 0 -2.119246 2.019140 0.700689 6 7 0 1.555787 -1.052662 0.249860 7 7 0 -1.848961 2.725775 -0.421578 8 7 0 -3.658831 3.572148 0.623459 9 7 0 8.633202 0.990225 -1.670509 10 6 0 -1.514160 -0.222350 -0.134555 11 6 0 -0.878708 -1.580824 0.288859 12 6 0 -1.367240 0.817534 1.004062 13 6 0 -2.998763 -0.433027 -0.467692 14 6 0 -0.818961 -2.561852 -0.886500 15 6 0 0.489516 -1.408357 0.897834 16 6 0 -3.943042 -0.806166 0.487317 17 6 0 -3.470912 -0.247434 -1.767011 18 6 0 2.659048 -0.984245 1.074823 19 6 0 -5.286131 -0.988495 0.208122 20 6 0 -4.810066 -0.419748 -2.100285 21 6 0 -3.203860 2.529763 1.300498 22 6 0 2.417619 -1.300341 2.383227 23 6 0 -5.695385 -0.787376 -1.100682 24 6 0 3.954101 -0.573980 0.498417 25 6 0 -2.799305 3.644591 -0.421997 26 6 0 5.152292 -0.726624 1.207313 27 6 0 3.990540 -0.016982 -0.785801 28 6 0 6.357729 -0.323949 0.655550 29 6 0 5.190579 0.387195 -1.349136 30 6 0 6.379791 0.236081 -0.627267 31 6 0 7.625995 0.652870 -1.204341 32 1 0 -1.530184 -1.997602 1.061730 33 1 0 -0.313097 1.081636 1.107603 34 1 0 -1.735293 0.429395 1.952637 35 1 0 -0.160357 -2.178887 -1.666796 36 1 0 -1.815124 -2.714660 -1.308407 37 1 0 -0.436395 -3.527058 -0.546618 38 1 0 -1.012752 1.183320 -1.366071 39 1 0 -2.758115 0.033442 -2.532431 40 1 0 -5.983030 -1.275014 0.985241 41 1 0 -5.163964 -0.273242 -3.113413 42 1 0 -3.613227 2.120651 2.212719 43 1 0 3.102539 -1.307164 3.218086 44 1 0 -2.866915 4.390554 -1.200622 45 1 0 5.152801 -1.174274 2.194849 46 1 0 3.064257 0.097210 -1.336115 47 1 0 7.280734 -0.446929 1.210449 48 1 0 5.210237 0.820119 -2.342811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447628 0.000000 3 F 8.755399 4.676627 0.000000 4 O 4.599871 4.266373 6.292666 0.000000 5 N 5.073751 3.506714 6.083412 2.957286 0.000000 6 N 2.560113 5.326237 8.705749 3.094907 4.810933 7 N 5.960631 4.643403 6.400532 2.824568 1.353465 8 N 7.159264 4.714083 5.975932 4.773186 2.188177 9 N 9.348026 12.813921 15.748245 9.486691 11.058769 10 C 3.851062 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107238 6.372497 2.392318 3.829919 12 C 3.663072 2.940688 6.368648 2.407098 1.449622 13 C 5.014816 2.369915 4.133590 2.419614 2.855133 14 C 3.920861 4.115184 6.398678 2.823941 5.019502 15 C 1.745042 4.151688 7.839018 3.014534 4.311872 16 C 5.234260 1.352246 3.588348 3.734388 3.369587 17 C 6.251330 3.613604 3.610506 2.745979 3.613019 18 C 2.534341 6.247162 9.962955 4.362992 5.656182 19 C 6.542599 2.333214 2.343800 4.864678 4.395185 20 C 7.400053 4.108181 2.353821 4.133921 4.586299 21 C 5.942904 3.577104 5.813186 4.189428 1.340483 22 C 1.715558 6.006607 10.146993 5.111227 5.867967 23 C 7.497714 3.587463 1.341106 4.989529 4.889810 24 C 3.981609 7.622093 11.115788 5.148920 6.606870 25 C 7.097832 5.188871 6.301251 4.032957 2.089257 26 C 4.705625 8.724209 12.422809 6.530659 7.789169 27 C 4.968940 8.020939 11.039582 4.835912 6.609458 28 C 6.079612 9.992400 13.521581 7.446512 8.794953 29 C 6.287200 9.382087 12.256452 6.007878 7.765215 30 C 6.759435 10.288460 13.446917 7.222882 8.785010 31 C 8.190469 11.681333 14.707502 8.451307 10.023250 32 H 2.775271 2.360164 6.080145 3.304472 4.075728 33 H 3.334500 3.904186 7.419202 2.568670 2.075251 34 H 3.346105 2.317266 6.386458 3.352840 2.059632 35 H 4.387972 4.966375 6.945085 2.534461 5.202466 36 H 4.787570 3.924782 5.467760 3.116393 5.151487 37 H 3.827526 4.629179 7.092691 3.850285 5.928581 38 H 5.212917 4.584287 6.350689 0.972467 2.488859 39 H 6.458474 4.491685 4.493316 2.328616 3.847625 40 H 6.949011 2.570441 2.608380 5.836212 5.085396 41 H 8.352872 5.191095 2.597629 4.752814 5.391911 42 H 5.823000 3.152991 5.825044 4.845586 2.128032 43 H 2.452442 6.815689 11.105723 6.150791 6.683459 44 H 8.043876 6.190924 6.756459 4.633708 3.130111 45 H 4.439284 8.714767 12.667111 7.041143 8.081650 46 H 4.898206 7.387435 10.111398 3.882227 5.891612 47 H 6.780241 10.858777 14.518128 8.493296 9.731442 48 H 7.108249 9.845573 12.366868 6.148363 8.026323 6 7 8 9 10 6 N 0.000000 7 N 5.130275 0.000000 8 N 6.980020 2.254789 0.000000 9 N 7.612556 10.698024 12.768034 0.000000 10 C 3.203399 2.980925 4.424072 10.334334 0.000000 11 C 2.491434 4.471342 5.864653 10.046186 1.558373 12 C 3.551132 2.430202 3.603351 10.353357 1.548998 13 C 4.652177 3.361874 4.203299 11.780282 1.536037 14 C 3.034534 5.407037 6.926095 10.127947 2.553819 15 C 1.297429 4.929541 6.487642 8.869566 2.546990 16 C 5.509470 4.205457 4.389640 12.885851 2.574302 17 C 5.475752 3.644295 4.509864 12.167608 2.548415 18 C 1.379286 6.027073 7.802566 6.864831 4.411207 19 C 6.842346 5.099652 4.860049 14.184232 3.864217 20 C 6.815265 4.634707 4.967832 13.523838 3.842662 21 C 6.049119 2.199935 1.323611 12.300939 3.533920 22 C 2.314164 6.502326 7.985060 7.766140 4.791678 23 C 7.380639 5.253417 5.111327 14.449671 4.328429 24 C 2.458217 6.738717 8.669645 5.389338 5.515993 25 C 6.440683 1.321883 1.355364 11.802824 4.085028 26 C 3.736023 7.974327 9.821212 4.831787 6.818833 27 C 2.841347 6.461823 8.566256 4.832337 5.546893 28 C 4.873834 8.821043 10.747654 3.509328 7.912094 29 C 4.223943 7.475590 9.609740 3.509784 6.841072 30 C 5.069638 8.599608 10.652117 2.595178 7.922587 31 C 6.470778 9.730593 11.798742 1.159995 9.244073 32 H 3.327951 4.961059 5.978740 10.940139 2.140764 33 H 2.963727 2.720380 4.198926 9.368166 2.164691 34 H 3.990883 3.305023 3.917092 10.997609 2.197736 35 H 2.808398 5.334572 7.110484 9.347191 2.829943 36 H 4.068595 5.512344 6.830469 11.091655 2.771302 37 H 3.275027 6.411622 7.883648 10.194438 3.500352 38 H 3.769382 1.992606 4.082458 9.652688 1.934929 39 H 5.246953 3.539904 4.826320 11.463876 2.713423 40 H 7.577862 5.922498 5.387743 15.027261 4.725764 41 H 7.554744 5.218172 5.569261 13.929828 4.711396 42 H 6.375063 3.227743 2.152829 12.896990 3.924976 43 H 3.356722 7.350449 8.732463 7.730756 5.807834 44 H 7.161898 2.101101 2.150393 12.001488 4.923954 45 H 4.091001 8.430940 10.131270 5.633759 7.126055 46 H 2.472450 5.646720 7.817611 5.649995 4.744235 47 H 5.836494 9.802086 11.669259 3.492063 8.899979 48 H 4.856362 7.560089 9.748476 3.492509 7.154065 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075522 0.000000 15 C 1.507526 2.900590 3.870920 2.495299 0.000000 16 C 3.166957 3.088394 1.393893 3.837927 4.492074 17 C 3.567078 3.638466 1.394848 3.628315 4.912650 18 C 3.672787 4.411623 5.890163 4.293271 2.217671 19 C 4.447780 4.387820 2.448943 4.860993 5.831817 20 C 4.744646 4.798008 2.438515 4.689434 6.168600 21 C 4.829769 2.528393 3.456397 6.032847 5.414051 22 C 3.915460 4.551116 6.182003 4.770532 2.436317 23 C 5.075506 5.073315 2.792492 5.193664 6.529371 24 C 4.941022 5.523465 7.021080 5.352734 3.585955 25 C 5.612394 3.475155 4.082749 6.531268 6.171756 26 C 6.160047 6.702987 8.326556 6.588473 4.722501 27 C 5.225905 5.710152 7.008898 5.442225 4.126466 28 C 7.353926 7.816623 9.424305 7.674048 5.972484 29 C 6.587289 6.980525 8.277381 6.710103 5.511159 30 C 7.538319 7.938251 9.403747 7.727721 6.302813 31 C 8.919025 9.261881 10.705480 9.041723 7.719917 32 H 1.093368 2.820437 2.635099 2.149375 2.110275 33 H 2.842349 1.091645 3.462449 4.184179 2.624548 34 H 2.746429 1.088995 2.863235 4.224680 3.072412 35 H 2.167554 4.191489 3.541528 1.090542 2.755609 36 H 2.171109 4.245527 2.704377 1.092563 3.447505 37 H 2.163675 4.706014 4.018083 1.092474 2.726289 38 H 3.224477 2.424250 2.713652 3.780722 3.754846 39 H 3.754690 3.880221 2.130412 3.633863 4.938888 40 H 5.160675 5.068001 3.424297 5.641540 6.474510 41 H 5.625712 5.706006 3.422495 5.392210 7.024274 42 H 4.987960 2.864161 3.752790 6.272074 5.569140 43 H 4.950313 5.421732 7.181571 5.813780 3.495954 44 H 6.467524 4.458264 4.880727 7.254566 7.021147 45 H 6.338548 6.920709 8.607356 6.861635 4.845954 46 H 4.582937 5.062950 6.147807 4.727806 3.726467 47 H 8.289243 8.742363 10.415585 8.629899 6.866055 48 H 7.054464 7.380025 8.513174 7.064687 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630570 6.796714 0.000000 19 C 1.383866 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135577 2.424634 0.000000 21 C 3.512274 4.146535 6.839070 4.231699 4.779627 22 C 6.655576 7.280651 1.367525 8.010999 8.550833 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900563 7.769789 1.475712 9.254080 9.142629 25 C 4.684466 4.172287 7.311649 5.295927 4.835149 26 C 9.124134 9.134324 2.510018 10.489406 10.501569 27 C 8.073745 7.529220 2.484027 9.380211 8.907343 28 C 10.313424 10.123085 3.780479 11.671388 11.503193 29 C 9.392534 8.694757 3.763652 10.680778 10.061226 30 C 10.435011 9.928200 4.269688 11.759728 11.305432 31 C 11.782746 11.147577 5.704849 13.092445 12.514345 32 H 2.751609 3.851141 4.310072 3.981719 4.821367 33 H 4.138242 4.472318 3.619750 5.461279 5.724283 34 H 2.923683 4.160078 4.698847 4.202642 5.157659 35 H 4.564347 3.834100 4.110071 5.586224 4.990217 36 H 3.375650 3.006519 5.356522 4.162619 3.855303 37 H 4.557285 4.631801 4.321659 5.525747 5.585539 38 H 3.997462 2.872345 4.913086 5.045457 4.186704 39 H 3.350802 1.082976 6.587384 3.865986 2.145374 40 H 2.151581 3.865431 8.647432 1.082440 3.409956 41 H 3.839260 2.163305 8.902043 3.399868 1.083115 42 H 3.413509 4.633177 7.090601 4.060025 5.146654 43 H 7.572867 8.317721 2.212360 8.918028 9.575066 44 H 5.568939 4.711320 8.037560 6.063936 5.265381 45 H 9.262047 9.535397 2.740324 10.627931 10.875486 46 H 7.296796 6.558421 2.673268 8.561099 7.928188 47 H 11.252782 11.158089 4.654791 12.618401 12.535913 48 H 9.717867 8.765475 4.630822 10.952264 10.099631 21 22 23 24 25 21 C 0.000000 22 C 6.887890 0.000000 23 C 4.793409 8.844297 0.000000 24 C 7.843020 2.537890 9.783417 0.000000 25 C 2.091290 7.716082 5.337623 8.015734 0.000000 26 C 8.968724 3.031561 11.090655 1.400534 9.219005 27 C 7.911887 3.763486 9.721616 1.400282 7.722788 28 C 9.999181 4.411652 12.189204 2.421700 10.038012 29 C 9.059678 4.946475 10.951966 2.422021 8.678044 30 C 10.041097 5.207924 12.127715 2.794161 9.793665 31 C 11.273096 6.619128 13.399411 4.229343 10.874250 32 H 4.832725 4.221099 4.846604 5.693980 5.970465 33 H 3.238949 3.841594 6.110544 4.617484 3.884539 34 H 2.644527 4.519300 5.146418 5.957409 4.136242 35 H 6.343431 4.880623 5.735270 4.918602 6.513559 36 H 6.019879 5.791767 4.337511 6.413352 6.495722 37 H 6.910556 4.657001 5.955655 5.393443 7.551915 38 H 3.704653 5.656257 5.087350 5.588743 3.184478 39 H 4.595829 7.261604 3.369154 7.389780 4.182824 40 H 4.722235 8.516215 2.161390 9.973717 6.026520 41 H 5.584036 9.420636 2.144255 9.811976 5.308931 42 H 1.080325 6.935659 4.875513 8.213667 3.150649 43 H 7.626915 1.079885 9.814551 2.942672 8.520672 44 H 3.135550 8.553160 5.900948 8.605788 1.080411 45 H 9.184418 2.744558 11.344310 2.162202 9.659468 46 H 7.222073 4.025518 8.807341 2.146585 6.913818 47 H 10.899335 5.074801 13.184722 3.404352 11.000572 48 H 9.327037 5.884768 11.093220 3.404991 8.707464 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454139 1.435183 32 H 6.803827 6.149359 8.073739 7.527827 8.391052 33 H 5.757623 4.828378 6.832273 6.066982 6.965594 34 H 7.023583 6.362661 8.230854 7.672756 8.517504 35 H 6.212392 4.762346 7.163765 5.942912 7.048846 36 H 7.669812 6.423108 8.738887 7.661790 8.736558 37 H 6.492467 5.654697 7.606920 6.901322 7.786405 38 H 6.948234 5.177873 7.789916 6.254231 7.489512 39 H 8.782820 6.971199 9.663828 8.044070 9.336598 40 H 11.151029 10.207416 12.381743 11.535241 12.558780 41 H 11.193720 9.449254 12.122585 10.524515 11.819417 42 H 9.271038 8.448542 10.383680 9.653946 10.558292 43 H 2.929458 4.299328 4.257882 5.300026 5.282871 44 H 9.812815 8.162300 10.524541 8.998452 10.153323 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279983 3.311360 0.000000 34 H 9.881809 2.593472 1.778241 0.000000 35 H 8.298192 3.058453 4.283880 4.731157 0.000000 36 H 10.024261 2.492571 4.743948 4.530547 1.775879 37 H 9.105302 2.474347 4.898133 4.856638 1.774418 38 H 8.656528 4.034875 2.572726 3.479122 3.481587 39 H 10.487004 4.307081 4.508511 4.617226 3.520237 40 H 13.918210 4.511743 6.141409 4.678048 6.461718 41 H 12.964771 5.797378 6.571421 6.157463 5.546193 42 H 11.838529 4.756453 3.632036 2.540596 6.742326 43 H 6.622782 5.156423 4.671946 5.293545 5.938726 44 H 11.138736 6.907504 4.774811 5.187908 7.120415 45 H 4.583627 6.828185 6.012261 7.076458 6.644637 46 H 4.597344 5.589882 4.283384 5.827685 3.960822 47 H 2.675813 8.947568 7.746829 9.088868 8.163826 48 H 2.675812 8.060007 6.517743 8.175813 6.188240 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980122 4.815740 0.000000 39 H 3.152702 4.691588 2.393514 0.000000 40 H 4.970397 6.179277 6.022935 4.948349 0.000000 41 H 4.520321 6.286944 4.733640 2.493933 4.298068 42 H 6.245937 7.042927 4.522035 5.253961 4.318936 43 H 6.830343 5.623609 6.644744 8.319432 9.355972 44 H 7.183449 8.308051 3.708320 4.557408 6.825455 45 H 7.949690 6.655099 7.500163 9.294534 11.201787 46 H 5.631673 5.100313 4.219305 5.944347 9.440610 47 H 9.706794 8.492853 8.836179 10.724663 13.291496 48 H 7.932234 7.349061 6.309637 8.009336 11.864010 41 42 43 44 45 41 H 0.000000 42 H 6.041787 0.000000 43 H 10.463840 7.606720 0.000000 44 H 5.539512 4.166573 9.360734 0.000000 45 H 11.637231 9.364833 2.295266 10.335007 0.000000 46 H 8.426129 7.827984 4.765971 7.323248 4.294927 47 H 13.175601 11.237232 4.714649 11.497359 2.454826 48 H 10.460082 10.014877 6.315956 8.904661 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9239676283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8818509030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2772 2538. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2236 2110. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000003489 -0.000002325 2 9 0.000000376 -0.000002255 -0.000000395 3 9 -0.000000349 0.000002023 0.000000466 4 8 -0.000000292 0.000001698 0.000000613 5 7 0.000000176 -0.000000936 0.000003086 6 7 0.000000365 -0.000000394 -0.000001618 7 7 -0.000000092 0.000000528 0.000004095 8 7 0.000000360 -0.000000693 0.000005624 9 7 -0.000000413 0.000001931 -0.000000526 10 6 -0.000000009 0.000000191 0.000000190 11 6 0.000000000 -0.000000370 -0.000001864 12 6 0.000000275 -0.000001281 0.000001481 13 6 -0.000000120 0.000000689 0.000000209 14 6 -0.000000276 0.000001126 -0.000003097 15 6 -0.000000088 -0.000001296 -0.000001681 16 6 0.000000184 -0.000000580 0.000000119 17 6 -0.000000437 0.000002425 0.000000525 18 6 0.000000477 -0.000001459 -0.000001592 19 6 -0.000000063 -0.000000148 -0.000000036 20 6 -0.000000465 0.000002863 0.000000678 21 6 0.000000434 -0.000001617 0.000004284 22 6 0.000000558 -0.000003216 -0.000002424 23 6 -0.000000242 0.000001576 0.000000393 24 6 -0.000000005 -0.000000855 -0.000001583 25 6 0.000000027 0.000000518 0.000005650 26 6 0.000000062 -0.000001749 -0.000002138 27 6 -0.000000190 0.000000817 -0.000000648 28 6 0.000000095 -0.000001117 -0.000001666 29 6 -0.000000423 0.000001561 -0.000000575 30 6 -0.000000122 0.000000636 -0.000001050 31 6 -0.000000027 0.000001399 -0.000000886 32 1 0.000000177 -0.000001415 -0.000002126 33 1 0.000000325 -0.000001477 0.000001630 34 1 0.000000433 -0.000002587 0.000001107 35 1 -0.000000424 0.000002191 -0.000002725 36 1 -0.000000380 0.000001739 -0.000003050 37 1 -0.000000201 0.000000696 -0.000004446 38 1 -0.000000271 0.000001802 0.000001928 39 1 -0.000000578 0.000003374 0.000000792 40 1 0.000000214 -0.000001162 -0.000000176 41 1 -0.000000709 0.000004221 0.000000968 42 1 0.000000520 -0.000002864 0.000003812 43 1 0.000000678 -0.000004358 -0.000002375 44 1 -0.000000161 0.000001622 0.000006586 45 1 0.000000495 -0.000003065 -0.000002587 46 1 -0.000000262 0.000001637 -0.000000475 47 1 0.000000315 -0.000001812 -0.000002132 48 1 -0.000000484 0.000002931 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006586 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000057 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 58 DE= -2.27D-11 DEPred=-1.62D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00176 0.00314 0.00372 0.00498 0.00618 Eigenvalues --- 0.00856 0.00944 0.01165 0.01425 0.01496 Eigenvalues --- 0.01727 0.01867 0.01956 0.02092 0.02102 Eigenvalues --- 0.02145 0.02158 0.02168 0.02195 0.02204 Eigenvalues --- 0.02214 0.02216 0.02230 0.02233 0.02252 Eigenvalues --- 0.02267 0.02278 0.02289 0.02319 0.02466 Eigenvalues --- 0.02511 0.02690 0.02807 0.03273 0.03937 Eigenvalues --- 0.04948 0.05167 0.05281 0.05545 0.05612 Eigenvalues --- 0.05691 0.06009 0.06421 0.06534 0.06916 Eigenvalues --- 0.07664 0.08356 0.08483 0.09321 0.12349 Eigenvalues --- 0.14722 0.15190 0.15626 0.15956 0.15968 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16008 Eigenvalues --- 0.16034 0.16085 0.16149 0.16400 0.17094 Eigenvalues --- 0.17522 0.19487 0.19873 0.21982 0.22249 Eigenvalues --- 0.22851 0.23053 0.23409 0.23931 0.24089 Eigenvalues --- 0.24242 0.24784 0.24850 0.25002 0.25138 Eigenvalues --- 0.25467 0.25867 0.26041 0.26595 0.27211 Eigenvalues --- 0.28433 0.29096 0.29643 0.30548 0.31977 Eigenvalues --- 0.32648 0.32777 0.33361 0.34517 0.34528 Eigenvalues --- 0.34590 0.34620 0.34681 0.34897 0.35133 Eigenvalues --- 0.35448 0.35489 0.35545 0.35576 0.35658 Eigenvalues --- 0.35740 0.35791 0.36030 0.36064 0.36243 Eigenvalues --- 0.36313 0.40379 0.41407 0.42128 0.42646 Eigenvalues --- 0.43037 0.43541 0.44396 0.45923 0.46331 Eigenvalues --- 0.46572 0.46840 0.47494 0.47768 0.47912 Eigenvalues --- 0.47971 0.49087 0.50030 0.50422 0.51929 Eigenvalues --- 0.52523 0.53615 0.55032 0.56414 0.61008 Eigenvalues --- 0.64537 0.64954 1.28619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.91254016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76143260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 -0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35576 -0.00000 0.00000 -0.00001 -0.00001 1.35575 D8 3.03743 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00001 0.00001 -1.02794 D11 1.05841 0.00000 0.00000 0.00001 0.00001 1.05842 D12 3.12153 0.00000 0.00000 0.00001 0.00001 3.12154 D13 1.97336 0.00000 0.00000 0.00002 0.00002 1.97339 D14 -2.22346 0.00000 0.00000 0.00002 0.00002 -2.22344 D15 -0.16034 0.00000 0.00000 0.00002 0.00002 -0.16032 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 -0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99199 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22534 0.00000 0.00000 0.00001 0.00001 1.22535 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06358 0.00000 0.00000 0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 -0.00000 0.00000 0.00000 0.00000 -1.99928 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16520 -0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.93000 D64 -1.22227 -0.00000 0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 -0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95997 0.00000 0.00000 -0.00000 -0.00000 0.95996 D67 -0.10475 -0.00000 0.00000 -0.00001 -0.00001 -0.10475 D68 3.02617 0.00000 0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92628 -0.00000 0.00000 -0.00004 -0.00004 -2.92631 D90 0.21694 -0.00000 0.00000 -0.00004 -0.00004 0.21691 D91 0.22999 -0.00000 0.00000 -0.00004 -0.00004 0.22995 D92 -2.90998 -0.00000 0.00000 -0.00004 -0.00004 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.514898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701269 2.596194 2 9 0 -3.549681 -0.999953 1.766491 3 9 0 -6.991857 -0.956890 -1.399011 4 8 0 -0.814833 0.236522 -1.265617 5 7 0 -2.119240 2.019134 0.700689 6 7 0 1.555787 -1.052669 0.249852 7 7 0 -1.848973 2.725766 -0.421583 8 7 0 -3.658813 3.572156 0.623491 9 7 0 8.633204 0.990235 -1.670493 10 6 0 -1.514160 -0.222354 -0.134565 11 6 0 -0.878709 -1.580829 0.288842 12 6 0 -1.367233 0.817528 1.004054 13 6 0 -2.998765 -0.433027 -0.467695 14 6 0 -0.818959 -2.561851 -0.886523 15 6 0 0.489515 -1.408366 0.897822 16 6 0 -3.943041 -0.806161 0.487319 17 6 0 -3.470919 -0.247434 -1.767012 18 6 0 2.659045 -0.984250 1.074819 19 6 0 -5.286132 -0.988486 0.208130 20 6 0 -4.810075 -0.419744 -2.100280 21 6 0 -3.203837 2.529768 1.300521 22 6 0 2.417612 -1.300347 2.383222 23 6 0 -5.695392 -0.787367 -1.100672 24 6 0 3.954100 -0.573982 0.498418 25 6 0 -2.799309 3.644590 -0.421984 26 6 0 5.152283 -0.726584 1.207334 27 6 0 3.990547 -0.017024 -0.785817 28 6 0 6.357721 -0.323906 0.655576 29 6 0 5.190587 0.387155 -1.349149 30 6 0 6.379792 0.236083 -0.627259 31 6 0 7.625996 0.652877 -1.204329 32 1 0 -1.530185 -1.997612 1.061709 33 1 0 -0.313089 1.081628 1.107589 34 1 0 -1.735280 0.429385 1.952630 35 1 0 -0.160352 -2.178881 -1.666814 36 1 0 -1.815120 -2.714655 -1.308433 37 1 0 -0.436394 -3.527059 -0.546645 38 1 0 -1.012762 1.183318 -1.366082 39 1 0 -2.758125 0.033439 -2.532436 40 1 0 -5.983029 -1.275002 0.985253 41 1 0 -5.163978 -0.273238 -3.113407 42 1 0 -3.613188 2.120660 2.212751 43 1 0 3.102528 -1.307171 3.218084 44 1 0 -2.866929 4.390552 -1.200608 45 1 0 5.152787 -1.174200 2.194886 46 1 0 3.064270 0.097136 -1.336147 47 1 0 7.280720 -0.446852 1.210492 48 1 0 5.210251 0.820047 -2.342837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755389 4.676627 0.000000 4 O 4.599874 4.266373 6.292666 0.000000 5 N 5.073742 3.506705 6.083408 2.957286 0.000000 6 N 2.560113 5.326235 8.705753 3.094915 4.810931 7 N 5.960631 4.643388 6.400513 2.824566 1.353465 8 N 7.159250 4.714079 5.975948 4.773196 2.188177 9 N 9.348027 12.813914 15.748255 9.486697 11.058761 10 C 3.851059 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107243 6.372498 2.392318 3.829919 12 C 3.663064 2.940684 6.368647 2.407097 1.449622 13 C 5.014810 2.369916 4.133590 2.419615 2.855132 14 C 3.920865 4.115198 6.398688 2.823937 5.019502 15 C 1.745041 4.151685 7.839017 3.014539 4.311870 16 C 5.234250 1.352246 3.588348 3.734388 3.369580 17 C 6.251325 3.613604 3.610506 2.745980 3.613021 18 C 2.534341 6.247154 9.962956 4.362998 5.656174 19 C 6.542588 2.333214 2.343799 4.864678 4.395179 20 C 7.400046 4.108181 2.353821 4.133922 4.586300 21 C 5.942887 3.577103 5.813205 4.189437 1.340483 22 C 1.715558 6.006594 10.146987 5.111231 5.867955 23 C 7.497705 3.587464 1.341106 4.989530 4.889807 24 C 3.981610 7.622085 11.115791 5.148927 6.606862 25 C 7.097827 5.188859 6.301243 4.032962 2.089256 26 C 4.705624 8.724194 12.422810 6.530661 7.789141 27 C 4.968942 8.020939 11.039590 4.835925 6.609474 28 C 6.079612 9.992386 13.521584 7.446516 8.794928 29 C 6.287202 9.382087 12.256462 6.007889 7.765228 30 C 6.759436 10.288452 13.446925 7.222889 8.785002 31 C 8.190470 11.681326 14.707511 8.451314 10.023242 32 H 2.775271 2.360170 6.080140 3.304471 4.075730 33 H 3.334498 3.904184 7.419201 2.568668 2.075251 34 H 3.346090 2.317263 6.386459 3.352839 2.059632 35 H 4.387974 4.966387 6.945101 2.534458 5.202466 36 H 4.787573 3.924801 5.467773 3.116385 5.151488 37 H 3.827532 4.629192 7.092700 3.850283 5.928581 38 H 5.212922 4.584282 6.350681 0.972467 2.488860 39 H 6.458472 4.491685 4.493316 2.328617 3.847630 40 H 6.948999 2.570441 2.608379 5.836212 5.085388 41 H 8.352866 5.191096 2.597629 4.752814 5.391913 42 H 5.822975 3.153000 5.825079 4.845597 2.128032 43 H 2.452441 6.815672 11.105713 6.150795 6.683446 44 H 8.043873 6.190910 6.756443 4.633712 3.130110 45 H 4.439282 8.714748 12.667110 7.041144 8.081608 46 H 4.898208 7.387443 10.111410 3.882247 5.891652 47 H 6.780241 10.858759 14.518130 8.493297 9.731405 48 H 7.108251 9.845577 12.366881 6.148377 8.026351 6 7 8 9 10 6 N 0.000000 7 N 5.130281 0.000000 8 N 6.980019 2.254789 0.000000 9 N 7.612556 10.698032 12.768021 0.000000 10 C 3.203401 2.980920 4.424081 10.334333 0.000000 11 C 2.491434 4.471340 5.864659 10.046186 1.558374 12 C 3.551127 2.430203 3.603352 10.353346 1.548998 13 C 4.652180 3.361862 4.203312 11.780285 1.536038 14 C 3.034534 5.407031 6.926107 10.127947 2.553819 15 C 1.297429 4.929543 6.487640 8.869566 2.546990 16 C 5.509471 4.205440 4.389646 12.885850 2.574302 17 C 5.475758 3.644284 4.509887 12.167619 2.548415 18 C 1.379286 6.027078 7.802555 6.864831 4.411206 19 C 6.842348 5.099634 4.860056 14.184234 3.864217 20 C 6.815271 4.634693 4.967857 13.523850 3.842662 21 C 6.049114 2.199935 1.323611 12.300920 3.533929 22 C 2.314163 6.502327 7.985041 7.766142 4.791675 23 C 7.380643 5.253399 5.111344 14.449679 4.328429 24 C 2.458217 6.738723 8.669633 5.389338 5.515993 25 C 6.440688 1.321883 1.355364 11.802827 4.085030 26 C 3.736026 7.974314 9.821174 4.831787 6.818828 27 C 2.841343 6.461854 8.566275 4.832337 5.546899 28 C 4.873836 8.821032 10.747618 3.509328 7.912089 29 C 4.223939 7.475619 9.609756 3.509784 6.841077 30 C 5.069638 8.599616 10.652105 2.595178 7.922587 31 C 6.470778 9.730601 11.798730 1.159995 9.244073 32 H 3.327951 4.961056 5.978746 10.940139 2.140764 33 H 2.963720 2.720385 4.198922 9.368151 2.164691 34 H 3.990872 3.305023 3.917091 10.997592 2.197736 35 H 2.808398 5.334567 7.110496 9.347190 2.829944 36 H 4.068595 5.512334 6.830485 11.091654 2.771301 37 H 3.275027 6.411617 7.883658 10.194439 3.500353 38 H 3.769394 1.992604 4.082466 9.652700 1.934928 39 H 5.246961 3.539898 4.826348 11.463891 2.713423 40 H 7.577862 5.922478 5.387745 15.027260 4.725764 41 H 7.554751 5.218160 5.569289 13.929845 4.711396 42 H 6.375053 3.227743 2.152829 12.896960 3.924988 43 H 3.356721 7.350450 8.732438 7.730759 5.807830 44 H 7.161907 2.101101 2.150392 12.001500 4.923954 45 H 4.091006 8.430913 10.131213 5.633759 7.126046 46 H 2.472441 5.646776 7.817659 5.649995 4.744249 47 H 5.836497 9.802065 11.669206 3.492063 8.899972 48 H 4.856358 7.560134 9.748513 3.492509 7.154074 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900586 3.870920 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837939 4.492072 17 C 3.567076 3.638468 1.394848 3.628317 4.912651 18 C 3.672788 4.411613 5.890163 4.293274 2.217671 19 C 4.447782 4.387818 2.448943 4.861006 5.831815 20 C 4.744645 4.798009 2.438514 4.689439 6.168601 21 C 4.829775 2.528393 3.456413 6.032859 5.414047 22 C 3.915460 4.551104 6.181999 4.770535 2.436316 23 C 5.075506 5.073314 2.792492 5.193674 6.529371 24 C 4.941022 5.523455 7.021081 5.352735 3.585955 25 C 5.612395 3.475155 4.082747 6.531270 6.171758 26 C 6.160051 6.702962 8.326553 6.588488 4.722503 27 C 5.225900 5.710160 7.008905 5.442209 4.126464 28 C 7.353929 7.816600 9.424303 7.674060 5.972486 29 C 6.587285 6.980529 8.277388 6.710089 5.511157 30 C 7.538318 7.938240 9.403750 7.727721 6.302813 31 C 8.919025 9.261870 10.705483 9.041722 7.719918 32 H 1.093368 2.820441 2.635096 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624546 34 H 2.746429 1.088995 2.863236 4.224681 3.072403 35 H 2.167554 4.191487 3.541537 1.090542 2.755609 36 H 2.171109 4.245529 2.704383 1.092563 3.447506 37 H 2.163675 4.706013 4.018086 1.092474 2.726290 38 H 3.224478 2.424252 2.713647 3.780718 3.754853 39 H 3.754687 3.880224 2.130412 3.633858 4.938890 40 H 5.160678 5.067998 3.424297 5.641555 6.474507 41 H 5.625710 5.706007 3.422495 5.392212 7.024275 42 H 4.987969 2.864161 3.752815 6.272091 5.569132 43 H 4.950313 5.421719 7.181565 5.813783 3.495954 44 H 6.467524 4.458264 4.880722 7.254566 7.021151 45 H 6.338556 6.920673 8.607350 6.861662 4.845959 46 H 4.582929 5.062976 6.147819 4.727773 3.726462 47 H 8.289247 8.742332 10.415581 8.629918 6.866057 48 H 7.054458 7.380039 8.513184 7.064663 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796717 0.000000 19 C 1.383865 2.783045 7.992310 0.000000 20 C 2.756218 1.390718 8.135581 2.424634 0.000000 21 C 3.512285 4.146559 6.839053 4.231711 4.779652 22 C 6.655566 7.280650 1.367525 8.010989 8.550830 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900561 7.769795 1.475712 9.254078 9.142635 25 C 4.684457 4.172291 7.311649 5.295916 4.835149 26 C 9.124126 9.134328 2.510018 10.489400 10.501573 27 C 8.073750 7.529231 2.484027 9.380216 8.907354 28 C 10.313417 10.123090 3.780479 11.671384 11.503200 29 C 9.392538 8.694768 3.763652 10.680784 10.061238 30 C 10.435010 9.928209 4.269689 11.759729 11.305442 31 C 11.782745 11.147587 5.704849 13.092447 12.514356 32 H 2.751609 3.851134 4.310073 3.981717 4.821360 33 H 4.138240 4.472318 3.619739 5.461278 5.724284 34 H 2.923682 4.160080 4.698831 4.202641 5.157661 35 H 4.564360 3.834107 4.110073 5.586239 4.990228 36 H 3.375666 3.006517 5.356524 4.162637 3.855307 37 H 4.557295 4.631801 4.321663 5.525758 5.585541 38 H 3.997457 2.872340 4.913097 5.045450 4.186698 39 H 3.350802 1.082976 6.587391 3.865986 2.145374 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413532 4.633210 7.090576 4.060054 5.146691 43 H 7.572854 8.317718 2.212360 8.918016 9.575062 44 H 5.568926 4.711319 8.037565 6.063920 5.265375 45 H 9.262036 9.535399 2.740324 10.627922 10.875489 46 H 7.296806 6.558435 2.673268 8.561109 7.928201 47 H 11.252773 11.158093 4.654791 12.618394 12.535919 48 H 9.717875 8.765490 4.630822 10.952273 10.099646 21 22 23 24 25 21 C 0.000000 22 C 6.887866 0.000000 23 C 4.793429 8.844291 0.000000 24 C 7.843003 2.537890 9.783420 0.000000 25 C 2.091290 7.716076 5.337617 8.015735 0.000000 26 C 8.968682 3.031558 11.090656 1.400533 9.218983 27 C 7.911897 3.763489 9.721624 1.400282 7.722819 28 C 9.999140 4.411651 12.189206 2.421700 10.037992 29 C 9.059685 4.946478 10.951975 2.422021 8.678072 30 C 10.041079 5.207925 12.127722 2.794161 9.793668 31 C 11.273077 6.619129 13.399419 4.229344 10.874253 32 H 4.832733 4.221099 4.846600 5.693979 5.970465 33 H 3.238943 3.841584 6.110543 4.617471 3.884540 34 H 2.644525 4.519280 5.146419 5.957392 4.136241 35 H 6.343442 4.880626 5.735284 4.918602 6.513563 36 H 6.019896 5.791770 4.337524 6.413352 6.495723 37 H 6.910566 4.657007 5.955662 5.393446 7.551917 38 H 3.704661 5.656265 5.087343 5.588755 3.184482 39 H 4.595855 7.261606 3.369154 7.389790 4.182836 40 H 4.722243 8.516203 2.161390 9.973714 6.026506 41 H 5.584063 9.420635 2.144255 9.811985 5.308935 42 H 1.080325 6.935625 4.875548 8.213640 3.150649 43 H 7.626885 1.079885 9.814542 2.942673 8.520663 44 H 3.135550 8.553159 5.900935 8.605796 1.080411 45 H 9.184358 2.744552 11.344308 2.162202 9.659429 46 H 7.222111 4.025522 8.807353 2.146585 6.913876 47 H 10.899280 5.074798 13.184722 3.404352 11.000539 48 H 9.327062 5.884772 11.093232 3.404991 8.707512 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803830 6.149355 8.073742 7.527823 8.391052 33 H 5.757593 4.828386 6.832244 6.066985 6.965580 34 H 7.023550 6.362662 8.230824 7.672754 8.517487 35 H 6.212407 4.762326 7.163778 5.942895 7.048845 36 H 7.669826 6.423092 8.738898 7.661776 8.736558 37 H 6.492490 5.654676 7.606939 6.901304 7.786407 38 H 6.948236 5.177899 7.789920 6.254254 7.489524 39 H 8.782829 6.971213 9.663838 8.044085 9.336611 40 H 11.151021 10.207420 12.381736 11.535245 12.558778 41 H 11.193729 9.449267 12.122596 10.524530 11.819431 42 H 9.270985 8.448544 10.383629 9.653944 10.558264 43 H 2.929452 4.299335 4.257880 5.300032 5.282874 44 H 9.812799 8.162338 10.524529 8.998489 10.153334 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279968 3.311366 0.000000 34 H 9.881793 2.593476 1.778241 0.000000 35 H 8.298191 3.058453 4.283872 4.731155 0.000000 36 H 10.024260 2.492571 4.743946 4.530552 1.775879 37 H 9.105303 2.474347 4.898132 4.856638 1.774418 38 H 8.656540 4.034875 2.572729 3.479123 3.481584 39 H 10.487018 4.307073 4.508513 4.617229 3.520239 40 H 13.918209 4.511743 6.141407 4.678047 6.461735 41 H 12.964787 5.797370 6.571422 6.157465 5.546203 42 H 11.838500 4.756466 3.632028 2.540593 6.742341 43 H 6.622785 5.156423 4.671936 5.293523 5.938728 44 H 11.138748 6.907503 4.774814 5.187907 7.120418 45 H 4.583627 6.828192 6.012219 7.076414 6.644664 46 H 4.597344 5.589875 4.283413 5.827703 3.960781 47 H 2.675813 8.947572 7.746792 9.088829 8.163846 48 H 2.675812 8.060001 6.517757 8.175821 6.188212 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980113 4.815738 0.000000 39 H 3.152691 4.691582 2.393511 0.000000 40 H 4.970419 6.179290 6.022928 4.948348 0.000000 41 H 4.520320 6.286944 4.733634 2.493933 4.298068 42 H 6.245964 7.042942 4.522043 5.253992 4.318960 43 H 6.830346 5.623616 6.644752 8.319433 9.355956 44 H 7.183446 8.308052 3.708323 4.557416 6.825435 45 H 7.949715 6.655139 7.500159 9.294541 11.201775 46 H 5.631641 5.100270 4.219346 5.944363 9.440618 47 H 9.706813 8.492883 8.836178 10.724673 13.291486 48 H 7.932210 7.349030 6.309668 8.009352 11.864018 41 42 43 44 45 41 H 0.000000 42 H 6.041825 0.000000 43 H 10.463838 7.606679 0.000000 44 H 5.539509 4.166573 9.360732 0.000000 45 H 11.637239 9.364761 2.295251 10.334974 0.000000 46 H 8.426143 7.828013 4.765980 7.323313 4.294927 47 H 13.175612 11.237165 4.714643 11.497333 2.454825 48 H 10.460099 10.014892 6.315964 8.904719 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240180779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819013824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1630 980. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000003412 -0.000002303 2 9 0.000000387 -0.000002285 -0.000000340 3 9 -0.000000489 0.000001987 0.000000407 4 8 -0.000000329 0.000001664 0.000000576 5 7 0.000000137 -0.000000779 0.000003512 6 7 -0.000000313 -0.000000473 -0.000001556 7 7 -0.000000049 0.000000508 0.000004489 8 7 0.000000148 -0.000000715 0.000005546 9 7 -0.000000523 0.000001853 -0.000000496 10 6 -0.000000140 0.000000130 0.000000313 11 6 0.000000081 -0.000000394 -0.000001698 12 6 0.000000210 -0.000001218 0.000001444 13 6 -0.000000224 0.000000572 0.000000323 14 6 -0.000000293 0.000001241 -0.000003018 15 6 0.000000398 -0.000001166 -0.000002062 16 6 0.000000286 -0.000000457 -0.000000401 17 6 -0.000000300 0.000002382 0.000000748 18 6 0.000000131 -0.000001489 -0.000001848 19 6 -0.000000053 -0.000000174 -0.000000031 20 6 -0.000000469 0.000002883 0.000000602 21 6 0.000000671 -0.000002074 0.000004083 22 6 0.000000516 -0.000003340 -0.000002012 23 6 -0.000000119 0.000001548 0.000000633 24 6 0.000000141 -0.000000788 -0.000001628 25 6 0.000000037 0.000000827 0.000005357 26 6 0.000000389 -0.000001766 -0.000002033 27 6 -0.000000157 0.000000942 -0.000000843 28 6 0.000000162 -0.000001144 -0.000001825 29 6 -0.000000377 0.000001672 -0.000000571 30 6 -0.000000360 0.000000487 -0.000000834 31 6 0.000000205 0.000001524 -0.000000986 32 1 0.000000240 -0.000001433 -0.000002182 33 1 0.000000261 -0.000001497 0.000001611 34 1 0.000000503 -0.000002512 0.000001025 35 1 -0.000000457 0.000002144 -0.000002716 36 1 -0.000000378 0.000001738 -0.000003068 37 1 -0.000000209 0.000000684 -0.000004455 38 1 -0.000000200 0.000001800 0.000001871 39 1 -0.000000582 0.000003404 0.000000806 40 1 0.000000217 -0.000001171 -0.000000181 41 1 -0.000000732 0.000004224 0.000000921 42 1 0.000000544 -0.000002848 0.000003729 43 1 0.000000753 -0.000004388 -0.000002280 44 1 -0.000000163 0.000001675 0.000006570 45 1 0.000000485 -0.000003158 -0.000002613 46 1 -0.000000311 0.000001713 -0.000000431 47 1 0.000000271 -0.000001898 -0.000002190 48 1 -0.000000499 0.000002974 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000124 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 59 DE= 1.59D-11 DEPred=-1.51D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00145 0.00329 0.00354 0.00515 0.00600 Eigenvalues --- 0.00859 0.00958 0.01172 0.01454 0.01502 Eigenvalues --- 0.01718 0.01861 0.01957 0.02100 0.02103 Eigenvalues --- 0.02149 0.02159 0.02179 0.02198 0.02205 Eigenvalues --- 0.02212 0.02216 0.02227 0.02238 0.02251 Eigenvalues --- 0.02268 0.02277 0.02289 0.02318 0.02470 Eigenvalues --- 0.02513 0.02695 0.02888 0.03427 0.03926 Eigenvalues --- 0.04943 0.05195 0.05345 0.05576 0.05613 Eigenvalues --- 0.05696 0.06040 0.06466 0.06576 0.06965 Eigenvalues --- 0.07627 0.08355 0.08446 0.09318 0.12379 Eigenvalues --- 0.14627 0.15127 0.15522 0.15942 0.15952 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16032 0.16085 0.16148 0.16438 0.17096 Eigenvalues --- 0.17532 0.19580 0.20512 0.21967 0.22246 Eigenvalues --- 0.22810 0.23064 0.23287 0.23843 0.23974 Eigenvalues --- 0.24252 0.24731 0.24809 0.24983 0.25157 Eigenvalues --- 0.25448 0.25864 0.26056 0.26525 0.27397 Eigenvalues --- 0.28476 0.29239 0.29694 0.30291 0.31952 Eigenvalues --- 0.32557 0.32762 0.33797 0.34508 0.34528 Eigenvalues --- 0.34582 0.34639 0.34730 0.34894 0.35086 Eigenvalues --- 0.35402 0.35490 0.35533 0.35582 0.35657 Eigenvalues --- 0.35735 0.35789 0.36017 0.36066 0.36210 Eigenvalues --- 0.36503 0.40513 0.41410 0.42100 0.42640 Eigenvalues --- 0.43098 0.43522 0.44254 0.45870 0.46353 Eigenvalues --- 0.46592 0.46862 0.47463 0.47751 0.47841 Eigenvalues --- 0.48006 0.49192 0.49946 0.50306 0.51817 Eigenvalues --- 0.52529 0.53597 0.55111 0.56391 0.61099 Eigenvalues --- 0.64765 0.65860 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.01652158D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20898 0.79102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92927 0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A19 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20545 0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 -0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84319 -0.00000 0.00001 -0.00000 0.00000 -2.84318 D6 -0.75744 0.00000 0.00001 -0.00000 0.00000 -0.75743 D7 1.35575 0.00000 0.00001 -0.00000 0.00000 1.35575 D8 3.03744 -0.00000 -0.00001 0.00001 -0.00000 3.03744 D9 0.00982 -0.00000 0.00000 -0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00001 0.00001 -0.00000 -1.02794 D11 1.05842 -0.00000 -0.00001 0.00001 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00001 0.00001 -0.00000 3.12154 D13 1.97339 -0.00000 -0.00002 0.00001 -0.00001 1.97338 D14 -2.22344 -0.00000 -0.00002 0.00001 -0.00001 -2.22345 D15 -0.16032 -0.00000 -0.00002 0.00001 -0.00001 -0.16032 D16 -0.01599 0.00000 -0.00000 0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00001 -0.00001 0.00000 -3.02902 D19 0.11910 0.00000 0.00001 -0.00001 0.00000 0.11910 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D25 3.13553 0.00000 -0.00000 0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 -0.00001 0.00001 0.00000 -0.92118 D31 1.25051 -0.00000 -0.00001 0.00001 0.00000 1.25051 D32 -2.98702 0.00000 -0.00001 0.00001 0.00000 -2.98702 D33 -2.99199 -0.00000 -0.00001 0.00001 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00001 0.00001 -0.00000 -0.82030 D35 1.22535 -0.00000 -0.00001 0.00001 -0.00000 1.22535 D36 1.17485 -0.00000 -0.00001 0.00001 -0.00000 1.17485 D37 -2.93665 -0.00000 -0.00001 0.00001 -0.00000 -2.93665 D38 -0.89100 0.00000 -0.00001 0.00001 0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 0.00000 -0.00000 0.06359 D50 1.14876 0.00000 -0.00000 0.00000 -0.00000 1.14876 D51 -1.99928 0.00000 -0.00000 0.00000 -0.00000 -1.99928 D52 -0.96993 -0.00000 -0.00000 0.00000 -0.00000 -0.96993 D53 2.16521 -0.00000 -0.00000 0.00000 -0.00000 2.16521 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 0.00001 0.00000 0.00001 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00001 -1.22226 D65 -2.17096 0.00000 0.00000 0.00000 0.00001 -2.17095 D66 0.95996 -0.00000 0.00000 0.00000 0.00001 0.95997 D67 -0.10475 0.00000 0.00000 0.00000 0.00001 -0.10474 D68 3.02617 -0.00000 0.00000 0.00000 0.00001 3.02617 D69 -0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 0.00000 -0.00000 0.00277 D76 -3.13140 0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92631 0.00000 0.00003 0.00000 0.00003 -2.92628 D90 0.21691 0.00000 0.00003 0.00001 0.00003 0.21694 D91 0.22995 0.00000 0.00003 0.00001 0.00004 0.22998 D92 -2.91002 0.00000 0.00003 0.00001 0.00004 -2.90998 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.309868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701272 2.596198 2 9 0 -3.549679 -0.999948 1.766496 3 9 0 -6.991858 -0.956896 -1.399004 4 8 0 -0.814833 0.236514 -1.265619 5 7 0 -2.119237 2.019138 0.700677 6 7 0 1.555786 -1.052667 0.249856 7 7 0 -1.848964 2.725764 -0.421596 8 7 0 -3.658808 3.572160 0.623465 9 7 0 8.633200 0.990249 -1.670488 10 6 0 -1.514160 -0.222356 -0.134565 11 6 0 -0.878710 -1.580830 0.288848 12 6 0 -1.367232 0.817531 1.004049 13 6 0 -2.998766 -0.433029 -0.467692 14 6 0 -0.818962 -2.561857 -0.886512 15 6 0 0.489514 -1.408365 0.897827 16 6 0 -3.943040 -0.806160 0.487324 17 6 0 -3.470920 -0.247441 -1.767010 18 6 0 2.659045 -0.984252 1.074821 19 6 0 -5.286132 -0.988486 0.208136 20 6 0 -4.810076 -0.419753 -2.100276 21 6 0 -3.203836 2.529774 1.300502 22 6 0 2.417614 -1.300352 2.383223 23 6 0 -5.695392 -0.787372 -1.100667 24 6 0 3.954099 -0.573981 0.498419 25 6 0 -2.799298 3.644589 -0.422005 26 6 0 5.152288 -0.726623 1.207318 27 6 0 3.990539 -0.016980 -0.785797 28 6 0 6.357725 -0.323942 0.655560 29 6 0 5.190578 0.387203 -1.349128 30 6 0 6.379789 0.236091 -0.627256 31 6 0 7.625993 0.652888 -1.204325 32 1 0 -1.530186 -1.997609 1.061718 33 1 0 -0.313088 1.081630 1.107584 34 1 0 -1.735280 0.429394 1.952627 35 1 0 -0.160357 -2.178891 -1.666806 36 1 0 -1.815124 -2.714663 -1.308420 37 1 0 -0.436396 -3.527064 -0.546631 38 1 0 -1.012758 1.183310 -1.366087 39 1 0 -2.758127 0.033429 -2.532435 40 1 0 -5.983028 -1.274999 0.985261 41 1 0 -5.163980 -0.273250 -3.113403 42 1 0 -3.613192 2.120670 2.212732 43 1 0 3.102533 -1.307176 3.218084 44 1 0 -2.866915 4.390549 -1.200632 45 1 0 5.152795 -1.174274 2.194854 46 1 0 3.064257 0.097210 -1.336114 47 1 0 7.280728 -0.446919 1.210462 48 1 0 5.210237 0.820129 -2.342802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755390 4.676627 0.000000 4 O 4.599877 4.266373 6.292666 0.000000 5 N 5.073752 3.506710 6.083410 2.957285 0.000000 6 N 2.560113 5.326232 8.705752 3.094913 4.810927 7 N 5.960638 4.643394 6.400521 2.824565 1.353465 8 N 7.159262 4.714085 5.975948 4.773192 2.188177 9 N 9.348026 12.813910 15.748254 9.486694 11.058749 10 C 3.851063 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107241 6.372497 2.392318 3.829919 12 C 3.663073 2.940685 6.368647 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419615 2.855132 14 C 3.920861 4.115195 6.398687 2.823937 5.019502 15 C 1.745041 4.151683 7.839017 3.014539 4.311870 16 C 5.234252 1.352246 3.588348 3.734388 3.369583 17 C 6.251327 3.613604 3.610506 2.745980 3.613020 18 C 2.534341 6.247153 9.962956 4.362999 5.656174 19 C 6.542590 2.333214 2.343800 4.864678 4.395182 20 C 7.400048 4.108181 2.353821 4.133921 4.586300 21 C 5.942899 3.577107 5.813201 4.189433 1.340483 22 C 1.715558 6.006595 10.146988 5.111235 5.867963 23 C 7.497707 3.587464 1.341106 4.989530 4.889808 24 C 3.981609 7.622083 11.115791 5.148927 6.606858 25 C 7.097836 5.188866 6.301250 4.032960 2.089257 26 C 4.705625 8.724197 12.422810 6.530665 7.789156 27 C 4.968940 8.020930 11.039588 4.835917 6.609443 28 C 6.079612 9.992388 13.521584 7.446518 8.794938 29 C 6.287200 9.382078 12.256460 6.007882 7.765198 30 C 6.759434 10.288449 13.446923 7.222887 8.784993 31 C 8.190469 11.681322 14.707510 8.451312 10.023231 32 H 2.775270 2.360168 6.080139 3.304471 4.075731 33 H 3.334507 3.904184 7.419201 2.568670 2.075251 34 H 3.346101 2.317263 6.386457 3.352839 2.059632 35 H 4.387972 4.966384 6.945098 2.534456 5.202464 36 H 4.787569 3.924798 5.467772 3.116385 5.151488 37 H 3.827525 4.629190 7.092699 3.850282 5.928581 38 H 5.212925 4.584284 6.350685 0.972467 2.488859 39 H 6.458475 4.491685 4.493316 2.328617 3.847627 40 H 6.948999 2.570441 2.608380 5.836211 5.085392 41 H 8.352868 5.191095 2.597629 4.752814 5.391912 42 H 5.822990 3.153001 5.825069 4.845594 2.128032 43 H 2.452442 6.815674 11.105715 6.150799 6.683455 44 H 8.043881 6.190918 6.756454 4.633710 3.130110 45 H 4.439284 8.714755 12.667110 7.041150 8.081639 46 H 4.898205 7.387428 10.111407 3.882231 5.891599 47 H 6.780241 10.858763 14.518130 8.493302 9.731426 48 H 7.108249 9.845564 12.366879 6.148366 8.026305 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980014 2.254789 0.000000 9 N 7.612557 10.698014 12.768004 0.000000 10 C 3.203399 2.980922 4.424079 10.334330 0.000000 11 C 2.491434 4.471340 5.864659 10.046187 1.558373 12 C 3.551124 2.430203 3.603352 10.353338 1.548998 13 C 4.652178 3.361867 4.203311 11.780283 1.536037 14 C 3.034536 5.407032 6.926104 10.127953 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509468 4.205447 4.389648 12.885847 2.574302 17 C 5.475757 3.644288 4.509881 12.167618 2.548415 18 C 1.379286 6.027075 7.802555 6.864831 4.411206 19 C 6.842346 5.099641 4.860059 14.184231 3.864217 20 C 6.815270 4.634699 4.967852 13.523849 3.842662 21 C 6.049111 2.199935 1.323611 12.300908 3.533927 22 C 2.314163 6.502331 7.985050 7.766140 4.791678 23 C 7.380642 5.253406 5.111343 14.449678 4.328429 24 C 2.458217 6.738715 8.669629 5.389338 5.515991 25 C 6.440681 1.321883 1.355364 11.802807 4.085030 26 C 3.736023 7.974325 9.821192 4.831787 6.818831 27 C 2.841346 6.461818 8.566239 4.832338 5.546891 28 C 4.873834 8.821038 10.747631 3.509328 7.912091 29 C 4.223942 7.475582 9.609719 3.509784 6.841070 30 C 5.069638 8.599601 10.652093 2.595178 7.922585 31 C 6.470778 9.730585 11.798715 1.159995 9.244070 32 H 3.327951 4.961058 5.978747 10.940140 2.140764 33 H 2.963716 2.720383 4.198923 9.368143 2.164691 34 H 3.990871 3.305023 3.917091 10.997586 2.197736 35 H 2.808401 5.334565 7.110491 9.347198 2.829942 36 H 4.068597 5.512337 6.830483 11.091661 2.771301 37 H 3.275029 6.411618 7.883656 10.194447 3.500352 38 H 3.769388 1.992603 4.082463 9.652691 1.934929 39 H 5.246960 3.539900 4.826340 11.463890 2.713423 40 H 7.577860 5.922486 5.387750 15.027257 4.725764 41 H 7.554750 5.218165 5.569282 13.929846 4.711396 42 H 6.375052 3.227743 2.152829 12.896952 3.924985 43 H 3.356721 7.350455 8.732450 7.730756 5.807834 44 H 7.161899 2.101101 2.150392 12.001476 4.923955 45 H 4.091000 8.430940 10.131251 5.633760 7.126053 46 H 2.472449 5.646714 7.817598 5.649995 4.744233 47 H 5.836494 9.802082 11.669233 3.492063 8.899977 48 H 4.856362 7.560079 9.748455 3.492509 7.154062 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166958 3.088392 1.393893 3.837937 4.492071 17 C 3.567077 3.638467 1.394848 3.628317 4.912651 18 C 3.672788 4.411614 5.890163 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861004 5.831814 20 C 4.744645 4.798008 2.438514 4.689438 6.168601 21 C 4.829774 2.528393 3.456410 6.032857 5.414048 22 C 3.915460 4.551111 6.182001 4.770533 2.436317 23 C 5.075506 5.073314 2.792492 5.193672 6.529370 24 C 4.941022 5.523452 7.021080 5.352737 3.585954 25 C 5.612395 3.475155 4.082750 6.531269 6.171758 26 C 6.160048 6.702974 8.326555 6.588477 4.722501 27 C 5.225904 5.710137 7.008899 5.442228 4.126466 28 C 7.353926 7.816608 9.424304 7.674053 5.972484 29 C 6.587289 6.980508 8.277382 6.710107 5.511159 30 C 7.538319 7.938234 9.403748 7.727726 6.302813 31 C 8.919026 9.261863 10.705481 9.041728 7.719918 32 H 1.093368 2.820442 2.635096 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624547 34 H 2.746430 1.088995 2.863235 4.224681 3.072405 35 H 2.167554 4.191486 3.541535 1.090542 2.755609 36 H 2.171109 4.245529 2.704382 1.092563 3.447506 37 H 2.163675 4.706014 4.018086 1.092474 2.726289 38 H 3.224477 2.424251 2.713649 3.780718 3.754852 39 H 3.754688 3.880222 2.130412 3.633859 4.938891 40 H 5.160677 5.067998 3.424296 5.641552 6.474506 41 H 5.625711 5.706006 3.422494 5.392212 7.024276 42 H 4.987968 2.864162 3.752809 6.272088 5.569135 43 H 4.950313 5.421727 7.181568 5.813781 3.495954 44 H 6.467525 4.458264 4.880726 7.254566 7.021150 45 H 6.338549 6.920698 8.607354 6.861639 4.845954 46 H 4.582937 5.062936 6.147809 4.727808 3.726466 47 H 8.289243 8.742348 10.415584 8.629904 6.866055 48 H 7.054464 7.380008 8.513176 7.064690 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796718 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512284 4.146552 6.839055 4.231710 4.779645 22 C 6.655568 7.280652 1.367525 8.010991 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900559 7.769794 1.475712 9.254077 9.142635 25 C 4.684463 4.172292 7.311646 5.295923 4.835152 26 C 9.124128 9.134329 2.510017 10.489401 10.501573 27 C 8.073743 7.529228 2.484027 9.380211 8.907352 28 C 10.313418 10.123091 3.780479 11.671384 11.503199 29 C 9.392531 8.694765 3.763652 10.680779 10.061237 30 C 10.435007 9.928208 4.269688 11.759727 11.305441 31 C 11.782742 11.147586 5.704849 13.092445 12.514356 32 H 2.751607 3.851135 4.310072 3.981716 4.821360 33 H 4.138240 4.472318 3.619740 5.461278 5.724284 34 H 2.923681 4.160079 4.698833 4.202640 5.157659 35 H 4.564357 3.834106 4.110074 5.586236 4.990226 36 H 3.375664 3.006518 5.356524 4.162635 3.855307 37 H 4.557294 4.631801 4.321661 5.525756 5.585541 38 H 3.997459 2.872343 4.913094 5.045453 4.186702 39 H 3.350802 1.082976 6.587391 3.865986 2.145374 40 H 2.151581 3.865431 8.647426 1.082440 3.409956 41 H 3.839260 2.163305 8.902048 3.399868 1.083115 42 H 3.413527 4.633200 7.090581 4.060047 5.146680 43 H 7.572857 8.317721 2.212360 8.918018 9.575064 44 H 5.568934 4.711322 8.037562 6.063930 5.265381 45 H 9.262040 9.535400 2.740323 10.627924 10.875489 46 H 7.296795 6.558430 2.673268 8.561101 7.928198 47 H 11.252776 11.158095 4.654791 12.618396 12.535920 48 H 9.717866 8.765486 4.630822 10.952266 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887877 0.000000 23 C 4.793425 8.844292 0.000000 24 C 7.843001 2.537890 9.783419 0.000000 25 C 2.091290 7.716082 5.337623 8.015728 0.000000 26 C 8.968701 3.031560 11.090656 1.400533 9.218997 27 C 7.911867 3.763486 9.721621 1.400282 7.722780 28 C 9.999154 4.411652 12.189206 2.421700 10.038001 29 C 9.059654 4.946475 10.951972 2.422021 8.678032 30 C 10.041070 5.207924 12.127720 2.794161 9.793652 31 C 11.273067 6.619128 13.399417 4.229344 10.874235 32 H 4.832734 4.221098 4.846599 5.693979 5.970467 33 H 3.238944 3.841592 6.110543 4.617468 3.884539 34 H 2.644526 4.519288 5.146417 5.957392 4.136241 35 H 6.343438 4.880625 5.735281 4.918605 6.513560 36 H 6.019893 5.791768 4.337522 6.413354 6.495723 37 H 6.910564 4.657002 5.955662 5.393447 7.551916 38 H 3.704657 5.656267 5.087347 5.588750 3.184480 39 H 4.595846 7.261609 3.369154 7.389790 4.182833 40 H 4.722243 8.516204 2.161390 9.973712 6.026515 41 H 5.584055 9.420637 2.144255 9.811985 5.308936 42 H 1.080325 6.935639 4.875538 8.213641 3.150650 43 H 7.626899 1.079885 9.814544 2.942671 8.520671 44 H 3.135550 8.553164 5.900944 8.605786 1.080411 45 H 9.184396 2.744558 11.344308 2.162202 9.659461 46 H 7.222057 4.025518 8.807348 2.146585 6.913811 47 H 10.899307 5.074800 13.184723 3.404352 11.000560 48 H 9.327013 5.884768 11.093228 3.404991 8.707450 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149359 8.073739 7.527826 8.391052 33 H 5.757608 4.828358 6.832254 6.066960 6.965573 34 H 7.023564 6.362643 8.230834 7.672736 8.517483 35 H 6.212396 4.762350 7.163771 5.942916 7.048852 36 H 7.669815 6.423111 8.738891 7.661794 8.736563 37 H 6.492472 5.654701 7.606927 6.901327 7.786412 38 H 6.948240 5.177878 7.789922 6.254234 7.489516 39 H 8.782829 6.971211 9.663839 8.044083 9.336610 40 H 11.151021 10.207414 12.381736 11.535239 12.558775 41 H 11.193728 9.449267 12.122596 10.524530 11.819431 42 H 9.271007 8.448518 10.383646 9.653917 10.558259 43 H 2.929457 4.299328 4.257881 5.300026 5.282870 44 H 9.812811 8.162296 10.524535 8.998445 10.153315 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279960 3.311366 0.000000 34 H 9.881788 2.593478 1.778241 0.000000 35 H 8.298199 3.058453 4.283872 4.731155 0.000000 36 H 10.024266 2.492571 4.743947 4.530552 1.775879 37 H 9.105310 2.474347 4.898131 4.856640 1.774418 38 H 8.656531 4.034875 2.572728 3.479122 3.481582 39 H 10.487018 4.307074 4.508512 4.617227 3.520239 40 H 13.918206 4.511741 6.141407 4.678046 6.461731 41 H 12.964787 5.797371 6.571422 6.157463 5.546202 42 H 11.838494 4.756466 3.632030 2.540594 6.742337 43 H 6.622782 5.156423 4.671945 5.293533 5.938727 44 H 11.138726 6.907505 4.774813 5.187907 7.120415 45 H 4.583627 6.828186 6.012249 7.076441 6.644641 46 H 4.597344 5.589881 4.283364 5.827669 3.960824 47 H 2.675813 8.947568 7.746811 9.088847 8.163831 48 H 2.675813 8.060007 6.517719 8.175793 6.188245 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980115 4.815737 0.000000 39 H 3.152694 4.691584 2.393514 0.000000 40 H 4.970415 6.179289 6.022932 4.948349 0.000000 41 H 4.520321 6.286945 4.733637 2.493933 4.298068 42 H 6.245959 7.042940 4.522040 5.253981 4.318955 43 H 6.830344 5.623610 6.644754 8.319436 9.355958 44 H 7.183447 8.308051 3.708322 4.557414 6.825447 45 H 7.949693 6.655105 7.500170 9.294541 11.201778 46 H 5.631675 5.100315 4.219309 5.944360 9.440609 47 H 9.706799 8.492860 8.836185 10.724674 13.291488 48 H 7.932238 7.349067 6.309639 8.009350 11.864010 41 42 43 44 45 41 H 0.000000 42 H 6.041813 0.000000 43 H 10.463840 7.606696 0.000000 44 H 5.539514 4.166573 9.360738 0.000000 45 H 11.637237 9.364802 2.295265 10.335005 0.000000 46 H 8.426143 7.827964 4.765971 7.323245 4.294927 47 H 13.175611 11.237195 4.714648 11.497353 2.454826 48 H 10.460100 10.014849 6.315955 8.904652 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240706944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819539942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2865 1257. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000576 -0.000003459 -0.000002284 2 9 0.000000390 -0.000002265 -0.000000418 3 9 -0.000000316 0.000002010 0.000000472 4 8 -0.000000290 0.000001640 0.000000573 5 7 0.000000244 -0.000000835 0.000003343 6 7 0.000000068 -0.000000362 -0.000001695 7 7 -0.000000011 0.000000661 0.000004048 8 7 0.000000247 -0.000000840 0.000005707 9 7 -0.000000371 0.000001918 -0.000000557 10 6 0.000000026 0.000000204 0.000000143 11 6 0.000000047 -0.000000416 -0.000001767 12 6 0.000000256 -0.000001378 0.000001526 13 6 -0.000000058 0.000000665 0.000000226 14 6 -0.000000271 0.000001150 -0.000003090 15 6 0.000000136 -0.000001268 -0.000001806 16 6 0.000000066 -0.000000591 0.000000084 17 6 -0.000000467 0.000002395 0.000000498 18 6 0.000000263 -0.000001515 -0.000001773 19 6 0.000000004 -0.000000162 0.000000014 20 6 -0.000000482 0.000002871 0.000000693 21 6 0.000000234 -0.000001632 0.000004236 22 6 0.000000495 -0.000003262 -0.000002173 23 6 -0.000000280 0.000001588 0.000000350 24 6 0.000000116 -0.000000801 -0.000001521 25 6 0.000000094 0.000000582 0.000005568 26 6 0.000000195 -0.000001767 -0.000002039 27 6 -0.000000174 0.000000861 -0.000000780 28 6 0.000000138 -0.000001108 -0.000001662 29 6 -0.000000342 0.000001610 -0.000000635 30 6 -0.000000166 0.000000613 -0.000001057 31 6 -0.000000149 0.000001383 -0.000000810 32 1 0.000000198 -0.000001394 -0.000002150 33 1 0.000000311 -0.000001491 0.000001608 34 1 0.000000463 -0.000002572 0.000001103 35 1 -0.000000443 0.000002170 -0.000002713 36 1 -0.000000375 0.000001751 -0.000003048 37 1 -0.000000225 0.000000704 -0.000004429 38 1 -0.000000272 0.000001817 0.000001916 39 1 -0.000000542 0.000003400 0.000000816 40 1 0.000000203 -0.000001169 -0.000000183 41 1 -0.000000713 0.000004221 0.000000956 42 1 0.000000605 -0.000002846 0.000003730 43 1 0.000000708 -0.000004380 -0.000002319 44 1 -0.000000143 0.000001637 0.000006570 45 1 0.000000493 -0.000003042 -0.000002634 46 1 -0.000000286 0.000001629 -0.000000484 47 1 0.000000295 -0.000001813 -0.000002138 48 1 -0.000000493 0.000002889 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000036 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 60 DE= -1.32D-11 DEPred=-5.31D-11 R= 2.48D-01 Trust test= 2.48D-01 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00188 0.00309 0.00359 0.00522 0.00598 Eigenvalues --- 0.00869 0.00929 0.01190 0.01442 0.01489 Eigenvalues --- 0.01723 0.01864 0.01954 0.02089 0.02102 Eigenvalues --- 0.02148 0.02160 0.02168 0.02195 0.02205 Eigenvalues --- 0.02214 0.02216 0.02227 0.02238 0.02252 Eigenvalues --- 0.02268 0.02278 0.02289 0.02319 0.02472 Eigenvalues --- 0.02513 0.02691 0.02814 0.03297 0.03939 Eigenvalues --- 0.04951 0.05211 0.05296 0.05568 0.05612 Eigenvalues --- 0.05692 0.05985 0.06454 0.06543 0.06968 Eigenvalues --- 0.07655 0.08270 0.08498 0.09315 0.12366 Eigenvalues --- 0.14575 0.15277 0.15628 0.15942 0.15987 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16008 Eigenvalues --- 0.16031 0.16090 0.16146 0.16400 0.17105 Eigenvalues --- 0.17512 0.19540 0.20149 0.21982 0.22206 Eigenvalues --- 0.22835 0.22919 0.23328 0.23900 0.24069 Eigenvalues --- 0.24266 0.24767 0.24846 0.25000 0.25178 Eigenvalues --- 0.25426 0.25840 0.26123 0.26603 0.27285 Eigenvalues --- 0.28559 0.29112 0.29700 0.30540 0.31957 Eigenvalues --- 0.32600 0.32766 0.33512 0.34512 0.34527 Eigenvalues --- 0.34596 0.34656 0.34817 0.34930 0.35110 Eigenvalues --- 0.35444 0.35489 0.35551 0.35575 0.35652 Eigenvalues --- 0.35729 0.35793 0.36024 0.36060 0.36197 Eigenvalues --- 0.36487 0.40380 0.41405 0.42109 0.42650 Eigenvalues --- 0.43090 0.43548 0.44282 0.45795 0.46284 Eigenvalues --- 0.46587 0.46852 0.47550 0.47757 0.47897 Eigenvalues --- 0.47974 0.49113 0.50015 0.50253 0.52031 Eigenvalues --- 0.52517 0.53591 0.55027 0.56433 0.61269 Eigenvalues --- 0.64789 0.65401 1.28804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.88759502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74148 0.25852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 -0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 -0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 -0.00000 0.00001 0.00001 -2.84318 D6 -0.75743 -0.00000 -0.00000 0.00001 0.00001 -0.75743 D7 1.35575 -0.00000 -0.00000 0.00001 0.00001 1.35576 D8 3.03744 -0.00000 0.00000 -0.00001 -0.00001 3.03744 D9 0.00983 0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02795 D11 1.05841 -0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 0.00000 -0.00001 -0.00001 3.12153 D13 1.97338 -0.00000 0.00000 -0.00002 -0.00002 1.97337 D14 -2.22345 -0.00000 0.00000 -0.00002 -0.00002 -2.22346 D15 -0.16032 -0.00000 0.00000 -0.00002 -0.00002 -0.16034 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 -0.00000 0.00001 0.00001 -3.02902 D19 0.11910 0.00000 -0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 0.00000 -0.00000 -0.00001 -0.00001 1.25050 D32 -2.98702 -0.00000 -0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 -0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 -0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07155 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 -0.00000 0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96993 0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16521 0.00000 0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 D64 -1.22226 -0.00000 -0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 -0.00000 -0.00000 -0.00000 -0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00000 0.95996 D67 -0.10474 -0.00000 -0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92628 -0.00000 -0.00001 -0.00000 -0.00001 -2.92629 D90 0.21694 -0.00000 -0.00001 -0.00000 -0.00001 0.21693 D91 0.22998 -0.00000 -0.00001 -0.00000 -0.00001 0.22997 D92 -2.90998 -0.00000 -0.00001 -0.00000 -0.00001 -2.90999 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.306638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701260 2.596203 2 9 0 -3.549685 -0.999960 1.766491 3 9 0 -6.991851 -0.956901 -1.399022 4 8 0 -0.814831 0.236524 -1.265608 5 7 0 -2.119245 2.019139 0.700689 6 7 0 1.555787 -1.052663 0.249858 7 7 0 -1.848962 2.725775 -0.421576 8 7 0 -3.658827 3.572150 0.623464 9 7 0 8.633204 0.990227 -1.670506 10 6 0 -1.514160 -0.222351 -0.134557 11 6 0 -0.878708 -1.580825 0.288854 12 6 0 -1.367240 0.817533 1.004060 13 6 0 -2.998764 -0.433027 -0.467692 14 6 0 -0.818961 -2.561851 -0.886507 15 6 0 0.489516 -1.408358 0.897831 16 6 0 -3.943041 -0.806167 0.487318 17 6 0 -3.470914 -0.247432 -1.767011 18 6 0 2.659048 -0.984246 1.074822 19 6 0 -5.286131 -0.988495 0.208124 20 6 0 -4.810069 -0.419746 -2.100282 21 6 0 -3.203857 2.529763 1.300501 22 6 0 2.417617 -1.300343 2.383225 23 6 0 -5.695387 -0.787374 -1.100679 24 6 0 3.954101 -0.573981 0.498417 25 6 0 -2.799303 3.644593 -0.421993 26 6 0 5.152290 -0.726611 1.207319 27 6 0 3.990543 -0.016996 -0.785806 28 6 0 6.357727 -0.323936 0.655558 29 6 0 5.190582 0.387181 -1.349141 30 6 0 6.379792 0.236080 -0.627265 31 6 0 7.625996 0.652871 -1.204338 32 1 0 -1.530183 -1.997605 1.061724 33 1 0 -0.313097 1.081634 1.107602 34 1 0 -1.735292 0.429392 1.952635 35 1 0 -0.160357 -2.178883 -1.666801 36 1 0 -1.815123 -2.714658 -1.308413 37 1 0 -0.436393 -3.527057 -0.546627 38 1 0 -1.012753 1.183322 -1.366071 39 1 0 -2.758119 0.033445 -2.532431 40 1 0 -5.983029 -1.275015 0.985245 41 1 0 -5.163969 -0.273238 -3.113410 42 1 0 -3.613224 2.120650 2.212722 43 1 0 3.102537 -1.307166 3.218085 44 1 0 -2.866913 4.390556 -1.200617 45 1 0 5.152797 -1.174249 2.194861 46 1 0 3.064262 0.097186 -1.336126 47 1 0 7.280730 -0.446905 1.210462 48 1 0 5.210242 0.820094 -2.342820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447624 0.000000 3 F 8.755396 4.676627 0.000000 4 O 4.599872 4.266373 6.292666 0.000000 5 N 5.073749 3.506715 6.083411 2.957285 0.000000 6 N 2.560113 5.326237 8.705751 3.094910 4.810934 7 N 5.960629 4.643403 6.400532 2.824568 1.353465 8 N 7.159261 4.714086 5.975935 4.773186 2.188177 9 N 9.348027 12.813920 15.748249 9.486694 11.058769 10 C 3.851061 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107238 6.372497 2.392319 3.829919 12 C 3.663070 2.940688 6.368647 2.407098 1.449622 13 C 5.014814 2.369915 4.133590 2.419614 2.855133 14 C 3.920863 4.115186 6.398680 2.823940 5.019502 15 C 1.745042 4.151687 7.839018 3.014536 4.311872 16 C 5.234257 1.352246 3.588348 3.734388 3.369586 17 C 6.251328 3.613604 3.610506 2.745979 3.613018 18 C 2.534341 6.247160 9.962956 4.362995 5.656181 19 C 6.542596 2.333214 2.343800 4.864677 4.395185 20 C 7.400051 4.108181 2.353821 4.133920 4.586298 21 C 5.942901 3.577106 5.813187 4.189428 1.340483 22 C 1.715558 6.006603 10.146992 5.111229 5.867965 23 C 7.497711 3.587463 1.341106 4.989529 4.889809 24 C 3.981609 7.622091 11.115789 5.148924 6.606869 25 C 7.097830 5.188873 6.301253 4.032957 2.089257 26 C 4.705625 8.724205 12.422810 6.530660 7.789161 27 C 4.968940 8.020940 11.039585 4.835918 6.609465 28 C 6.079612 9.992397 13.521582 7.446515 8.794947 29 C 6.287201 9.382088 12.256456 6.007882 7.765221 30 C 6.759435 10.288458 13.446920 7.222886 8.785010 31 C 8.190470 11.681332 14.707506 8.451311 10.023250 32 H 2.775271 2.360164 6.080144 3.304472 4.075729 33 H 3.334499 3.904186 7.419201 2.568671 2.075251 34 H 3.346102 2.317265 6.386457 3.352840 2.059632 35 H 4.387974 4.966376 6.945088 2.534459 5.202465 36 H 4.787571 3.924784 5.467763 3.116391 5.151487 37 H 3.827528 4.629181 7.092694 3.850285 5.928581 38 H 5.212916 4.584287 6.350689 0.972467 2.488858 39 H 6.458474 4.491685 4.493316 2.328616 3.847623 40 H 6.949007 2.570441 2.608380 5.836211 5.085396 41 H 8.352871 5.191095 2.597628 4.752813 5.391909 42 H 5.822996 3.152994 5.825045 4.845587 2.128032 43 H 2.452441 6.815684 11.105721 6.150793 6.683457 44 H 8.043874 6.190927 6.756462 4.633708 3.130111 45 H 4.439283 8.714761 12.667111 7.041144 8.081638 46 H 4.898206 7.387439 10.111402 3.882235 5.891627 47 H 6.780241 10.858772 14.518129 8.493297 9.731432 48 H 7.108250 9.845575 12.366872 6.148369 8.026334 6 7 8 9 10 6 N 0.000000 7 N 5.130276 0.000000 8 N 6.980020 2.254789 0.000000 9 N 7.612557 10.698025 12.768032 0.000000 10 C 3.203400 2.980925 4.424074 10.334335 0.000000 11 C 2.491434 4.471342 5.864654 10.046187 1.558374 12 C 3.551133 2.430202 3.603351 10.353357 1.548998 13 C 4.652178 3.361874 4.203302 11.780284 1.536037 14 C 3.034534 5.407036 6.926097 10.127947 2.553819 15 C 1.297429 4.929540 6.487641 8.869567 2.546990 16 C 5.509470 4.205457 4.389644 12.885851 2.574302 17 C 5.475754 3.644295 4.509866 12.167612 2.548415 18 C 1.379286 6.027073 7.802564 6.864831 4.411207 19 C 6.842347 5.099653 4.860052 14.184233 3.864217 20 C 6.815267 4.634707 4.967835 13.523842 3.842662 21 C 6.049119 2.199935 1.323611 12.300938 3.533921 22 C 2.314163 6.502325 7.985056 7.766141 4.791677 23 C 7.380641 5.253416 5.111330 14.449674 4.328429 24 C 2.458217 6.738717 8.669643 5.389338 5.515994 25 C 6.440684 1.321883 1.355364 11.802824 4.085029 26 C 3.736023 7.974321 9.821202 4.831787 6.818832 27 C 2.841345 6.461832 8.566264 4.832338 5.546896 28 C 4.873834 8.821037 10.747645 3.509329 7.912093 29 C 4.223941 7.475598 9.609747 3.509784 6.841075 30 C 5.069638 8.599609 10.652116 2.595178 7.922588 31 C 6.470778 9.730595 11.798741 1.159995 9.244074 32 H 3.327951 4.961059 5.978742 10.940140 2.140765 33 H 2.963727 2.720380 4.198925 9.368166 2.164691 34 H 3.990882 3.305023 3.917092 10.997608 2.197736 35 H 2.808399 5.334570 7.110484 9.347191 2.829942 36 H 4.068596 5.512344 6.830472 11.091655 2.771302 37 H 3.275026 6.411621 7.883650 10.194437 3.500352 38 H 3.769384 1.992606 4.082458 9.652691 1.934929 39 H 5.246956 3.539903 4.826322 11.463881 2.713422 40 H 7.577862 5.922498 5.387746 15.027262 4.725764 41 H 7.554747 5.218172 5.569263 13.929834 4.711396 42 H 6.375063 3.227743 2.152829 12.896988 3.924977 43 H 3.356721 7.350448 8.732458 7.730758 5.807834 44 H 7.161899 2.101102 2.150393 12.001489 4.923955 45 H 4.091002 8.430929 10.131254 5.633760 7.126052 46 H 2.472447 5.646738 7.817627 5.649995 4.744241 47 H 5.836495 9.802077 11.669245 3.492063 8.899977 48 H 4.856361 7.560103 9.748489 3.492509 7.154069 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075523 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166957 3.088394 1.393893 3.837929 4.492073 17 C 3.567078 3.638466 1.394848 3.628316 4.912651 18 C 3.672788 4.411622 5.890163 4.293272 2.217671 19 C 4.447780 4.387820 2.448943 4.860996 5.831816 20 C 4.744646 4.798007 2.438514 4.689436 6.168601 21 C 4.829770 2.528393 3.456399 6.032849 5.414051 22 C 3.915460 4.551114 6.182002 4.770533 2.436316 23 C 5.075506 5.073314 2.792492 5.193666 6.529371 24 C 4.941022 5.523464 7.021080 5.352734 3.585954 25 C 5.612394 3.475155 4.082751 6.531268 6.171756 26 C 6.160048 6.702981 8.326556 6.588478 4.722502 27 C 5.225903 5.710157 7.008901 5.442219 4.126465 28 C 7.353927 7.816618 9.424305 7.674052 5.972484 29 C 6.587287 6.980529 8.277383 6.710098 5.511158 30 C 7.538319 7.938250 9.403748 7.727721 6.302813 31 C 8.919026 9.261881 10.705482 9.041723 7.719918 32 H 1.093368 2.820439 2.635099 2.149375 2.110274 33 H 2.842349 1.091645 3.462449 4.184178 2.624548 34 H 2.746429 1.088995 2.863234 4.224680 3.072411 35 H 2.167554 4.191488 3.541529 1.090542 2.755609 36 H 2.171109 4.245528 2.704378 1.092563 3.447505 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424250 2.713652 3.780721 3.754846 39 H 3.754690 3.880220 2.130412 3.633863 4.938889 40 H 5.160675 5.068000 3.424296 5.641542 6.474509 41 H 5.625712 5.706005 3.422495 5.392211 7.024275 42 H 4.987962 2.864162 3.752792 6.272076 5.569140 43 H 4.950313 5.421730 7.181570 5.813781 3.495954 44 H 6.467524 4.458264 4.880729 7.254567 7.021148 45 H 6.338551 6.920700 8.607354 6.861644 4.845955 46 H 4.582935 5.062961 6.147811 4.727795 3.726465 47 H 8.289244 8.742356 10.415584 8.629905 6.866056 48 H 7.054462 7.380033 8.513178 7.064679 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796716 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512276 4.146536 6.839068 4.231701 4.779628 22 C 6.655573 7.280651 1.367525 8.010996 8.550832 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900563 7.769791 1.475712 9.254080 9.142631 25 C 4.684468 4.172288 7.311648 5.295929 4.835150 26 C 9.124131 9.134325 2.510017 10.489405 10.501570 27 C 8.073747 7.529224 2.484027 9.380213 8.907346 28 C 10.313422 10.123087 3.780479 11.671387 11.503195 29 C 9.392536 8.694761 3.763652 10.680780 10.061230 30 C 10.435011 9.928204 4.269688 11.759729 11.305436 31 C 11.782747 11.147581 5.704849 13.092447 12.514349 32 H 2.751608 3.851140 4.310072 3.981718 4.821366 33 H 4.138241 4.472318 3.619748 5.461279 5.724283 34 H 2.923682 4.160077 4.698846 4.202640 5.157657 35 H 4.564348 3.834101 4.110073 5.586226 4.990219 36 H 3.375652 3.006520 5.356523 4.162622 3.855305 37 H 4.557287 4.631802 4.321659 5.525749 5.585541 38 H 3.997463 2.872345 4.913088 5.045457 4.186705 39 H 3.350802 1.082976 6.587387 3.865986 2.145375 40 H 2.151581 3.865431 8.647431 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413511 4.633178 7.090599 4.060027 5.146655 43 H 7.572863 8.317721 2.212360 8.918025 9.575065 44 H 5.568941 4.711323 8.037560 6.063939 5.265383 45 H 9.262044 9.535398 2.740324 10.627928 10.875487 46 H 7.296800 6.558426 2.673268 8.561102 7.928192 47 H 11.252779 11.158091 4.654791 12.618399 12.535915 48 H 9.717870 8.765480 4.630822 10.952267 10.099636 21 22 23 24 25 21 C 0.000000 22 C 6.887887 0.000000 23 C 4.793410 8.844296 0.000000 24 C 7.843018 2.537890 9.783418 0.000000 25 C 2.091291 7.716080 5.337626 8.015733 0.000000 26 C 8.968715 3.031560 11.090655 1.400533 9.218997 27 C 7.911893 3.763487 9.721619 1.400282 7.722797 28 C 9.999173 4.411652 12.189204 2.421700 10.038004 29 C 9.059684 4.946476 10.951969 2.422021 8.678052 30 C 10.041096 5.207924 12.127718 2.794161 9.793665 31 C 11.273095 6.619129 13.399414 4.229344 10.874250 32 H 4.832727 4.221098 4.846603 5.693979 5.970466 33 H 3.238948 3.841592 6.110544 4.617483 3.884538 34 H 2.644527 4.519297 5.146416 5.957407 4.136242 35 H 6.343432 4.880625 5.735272 4.918603 6.513559 36 H 6.019881 5.791768 4.337514 6.413352 6.495723 37 H 6.910558 4.657002 5.955657 5.393442 7.551916 38 H 3.704653 5.656258 5.087351 5.588745 3.184478 39 H 4.595830 7.261605 3.369155 7.389784 4.182825 40 H 4.722237 8.516211 2.161390 9.973716 6.026522 41 H 5.584036 9.420636 2.144255 9.811979 5.308932 42 H 1.080325 6.935655 4.875514 8.213665 3.150650 43 H 7.626910 1.079885 9.814549 2.942672 8.520669 44 H 3.135550 8.553158 5.900951 8.605788 1.080411 45 H 9.184403 2.744556 11.344309 2.162202 9.659454 46 H 7.222088 4.025519 8.807345 2.146585 6.913836 47 H 10.899322 5.074800 13.184722 3.404352 11.000560 48 H 9.327048 5.884769 11.093224 3.404991 8.707478 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803828 6.149358 8.073740 7.527826 8.391052 33 H 5.757616 4.828384 6.832266 6.066987 6.965593 34 H 7.023576 6.362665 8.230849 7.672759 8.517502 35 H 6.212397 4.762340 7.163770 5.942907 7.048847 36 H 7.669816 6.423103 8.738891 7.661786 8.736559 37 H 6.492472 5.654688 7.606925 6.901314 7.786404 38 H 6.948232 5.177880 7.789916 6.254237 7.489514 39 H 8.782823 6.971204 9.663832 8.044075 9.336602 40 H 11.151026 10.207418 12.381741 11.535243 12.558780 41 H 11.193723 9.449258 12.122589 10.524519 11.819422 42 H 9.271028 8.448549 10.383671 9.653951 10.558291 43 H 2.929456 4.299330 4.257881 5.300028 5.282872 44 H 9.812807 8.162309 10.524534 8.998461 10.153323 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279982 3.311361 0.000000 34 H 9.881809 2.593473 1.778241 0.000000 35 H 8.298193 3.058453 4.283878 4.731156 0.000000 36 H 10.024261 2.492571 4.743948 4.530548 1.775879 37 H 9.105301 2.474347 4.898133 4.856638 1.774418 38 H 8.656531 4.034875 2.572726 3.479122 3.481585 39 H 10.487009 4.307080 4.508511 4.617225 3.520238 40 H 13.918211 4.511742 6.141409 4.678047 6.461720 41 H 12.964777 5.797377 6.571421 6.157461 5.546196 42 H 11.838528 4.756456 3.632036 2.540596 6.742327 43 H 6.622784 5.156423 4.671944 5.293542 5.938728 44 H 11.138737 6.907506 4.774811 5.187908 7.120415 45 H 4.583627 6.828187 6.012249 7.076447 6.644647 46 H 4.597344 5.589880 4.283397 5.827695 3.960809 47 H 2.675814 8.947569 7.746820 9.088859 8.163833 48 H 2.675813 8.060005 6.517752 8.175820 6.188231 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980122 4.815739 0.000000 39 H 3.152702 4.691589 2.393515 0.000000 40 H 4.970400 6.179279 6.022936 4.948349 0.000000 41 H 4.520322 6.286946 4.733640 2.493933 4.298068 42 H 6.245940 7.042930 4.522035 5.253961 4.318938 43 H 6.830344 5.623610 6.644745 8.319433 9.355967 44 H 7.183450 8.308052 3.708321 4.557410 6.825457 45 H 7.949698 6.655111 7.500159 9.294536 11.201783 46 H 5.631663 5.100297 4.219317 5.944352 9.440613 47 H 9.706801 8.492861 8.836177 10.724666 13.291493 48 H 7.932227 7.349049 6.309646 8.009341 11.864013 41 42 43 44 45 41 H 0.000000 42 H 6.041787 0.000000 43 H 10.463840 7.606715 0.000000 44 H 5.539514 4.166574 9.360732 0.000000 45 H 11.637234 9.364817 2.295261 10.334993 0.000000 46 H 8.426134 7.827998 4.765974 7.323267 4.294927 47 H 13.175605 11.237219 4.714647 11.497347 2.454826 48 H 10.460087 10.014887 6.315958 8.904677 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238831770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817664610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3310 2998. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000003539 -0.000002375 2 9 0.000000385 -0.000002244 -0.000000387 3 9 -0.000000339 0.000002020 0.000000478 4 8 -0.000000215 0.000001671 0.000000673 5 7 0.000000232 -0.000000972 0.000003158 6 7 0.000000016 -0.000000416 -0.000001591 7 7 -0.000000049 0.000000428 0.000004035 8 7 0.000000378 -0.000000635 0.000005754 9 7 -0.000000256 0.000001995 -0.000000588 10 6 -0.000000051 0.000000150 0.000000190 11 6 0.000000033 -0.000000360 -0.000001768 12 6 0.000000275 -0.000001314 0.000001497 13 6 -0.000000150 0.000000699 0.000000174 14 6 -0.000000256 0.000001146 -0.000003096 15 6 0.000000189 -0.000001216 -0.000001824 16 6 0.000000056 -0.000000584 -0.000000014 17 6 -0.000000369 0.000002391 0.000000648 18 6 0.000000147 -0.000001572 -0.000001841 19 6 0.000000079 -0.000000128 0.000000062 20 6 -0.000000522 0.000002854 0.000000681 21 6 0.000000439 -0.000001542 0.000004209 22 6 0.000000546 -0.000003216 -0.000002092 23 6 -0.000000261 0.000001597 0.000000343 24 6 0.000000113 -0.000000815 -0.000001566 25 6 -0.000000130 0.000000528 0.000005647 26 6 0.000000378 -0.000001785 -0.000002028 27 6 -0.000000149 0.000000958 -0.000000918 28 6 0.000000167 -0.000001010 -0.000001964 29 6 -0.000000118 0.000001604 -0.000000424 30 6 -0.000000011 0.000000675 -0.000001102 31 6 -0.000000646 0.000001181 -0.000000601 32 1 0.000000199 -0.000001380 -0.000002180 33 1 0.000000287 -0.000001479 0.000001627 34 1 0.000000465 -0.000002559 0.000001074 35 1 -0.000000432 0.000002173 -0.000002719 36 1 -0.000000360 0.000001746 -0.000003043 37 1 -0.000000216 0.000000703 -0.000004442 38 1 -0.000000297 0.000001801 0.000001916 39 1 -0.000000594 0.000003345 0.000000781 40 1 0.000000187 -0.000001150 -0.000000192 41 1 -0.000000718 0.000004211 0.000000938 42 1 0.000000587 -0.000002818 0.000003786 43 1 0.000000724 -0.000004356 -0.000002314 44 1 -0.000000150 0.000001604 0.000006571 45 1 0.000000471 -0.000003125 -0.000002604 46 1 -0.000000315 0.000001660 -0.000000441 47 1 0.000000240 -0.000001863 -0.000002161 48 1 -0.000000535 0.000002941 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006571 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000086 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 61 DE= 3.64D-12 DEPred=-6.31D-12 R=-5.77D-01 Trust test=-5.77D-01 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00137 0.00311 0.00376 0.00505 0.00670 Eigenvalues --- 0.00861 0.00949 0.01177 0.01445 0.01502 Eigenvalues --- 0.01734 0.01879 0.01960 0.02099 0.02102 Eigenvalues --- 0.02148 0.02159 0.02175 0.02196 0.02205 Eigenvalues --- 0.02214 0.02217 0.02230 0.02243 0.02252 Eigenvalues --- 0.02271 0.02278 0.02288 0.02321 0.02469 Eigenvalues --- 0.02513 0.02699 0.02854 0.03390 0.03949 Eigenvalues --- 0.04960 0.05155 0.05316 0.05574 0.05612 Eigenvalues --- 0.05692 0.06039 0.06438 0.06564 0.06957 Eigenvalues --- 0.07672 0.08363 0.08486 0.09315 0.12324 Eigenvalues --- 0.14675 0.15292 0.15589 0.15948 0.15956 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16033 0.16086 0.16147 0.16431 0.17114 Eigenvalues --- 0.17573 0.19524 0.20264 0.21975 0.22257 Eigenvalues --- 0.22829 0.23079 0.23409 0.23961 0.24047 Eigenvalues --- 0.24257 0.24800 0.24841 0.24968 0.25148 Eigenvalues --- 0.25469 0.25866 0.26041 0.26622 0.27359 Eigenvalues --- 0.28497 0.29197 0.29701 0.30423 0.32003 Eigenvalues --- 0.32616 0.32634 0.33679 0.34516 0.34529 Eigenvalues --- 0.34599 0.34628 0.34694 0.34921 0.35091 Eigenvalues --- 0.35419 0.35490 0.35535 0.35587 0.35660 Eigenvalues --- 0.35742 0.35797 0.36027 0.36066 0.36234 Eigenvalues --- 0.36398 0.40282 0.41474 0.42106 0.42655 Eigenvalues --- 0.43081 0.43534 0.44401 0.45939 0.46480 Eigenvalues --- 0.46566 0.46838 0.47531 0.47762 0.47867 Eigenvalues --- 0.47975 0.49230 0.50039 0.50378 0.51907 Eigenvalues --- 0.52508 0.53601 0.55080 0.56413 0.61107 Eigenvalues --- 0.64574 0.65483 1.28489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.92446280D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32584 0.67416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 -0.00000 -0.00000 -0.00001 -0.00001 -0.75744 D7 1.35576 0.00000 -0.00000 -0.00001 -0.00001 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00001 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 0.00000 0.00001 0.00001 0.00001 -1.02794 D11 1.05841 0.00000 0.00001 0.00001 0.00001 1.05842 D12 3.12153 0.00000 0.00001 0.00001 0.00001 3.12154 D13 1.97337 0.00000 0.00001 0.00001 0.00002 1.97339 D14 -2.22346 0.00000 0.00001 0.00001 0.00002 -2.22344 D15 -0.16034 0.00000 0.00001 0.00001 0.00002 -0.16032 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00000 -0.00001 -3.02902 D19 0.11911 0.00000 -0.00000 -0.00000 -0.00001 0.11910 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 -0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00001 -0.92118 D31 1.25050 0.00000 0.00000 0.00000 0.00001 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00000 0.00001 -2.99199 D34 -0.82031 0.00000 0.00000 0.00000 0.00001 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00001 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00000 0.00001 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00000 0.00001 -3.07155 D49 0.06358 0.00000 0.00000 0.00000 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00001 1.14877 D51 -1.99929 0.00000 0.00000 0.00000 0.00001 -1.99928 D52 -0.96994 -0.00000 0.00000 0.00000 0.00001 -0.96993 D53 2.16520 -0.00000 0.00000 0.00000 0.00001 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00001 -1.22226 D65 -2.17095 0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95996 0.00000 0.00000 0.00000 0.00001 0.95997 D67 -0.10475 0.00000 0.00000 0.00000 0.00000 -0.10474 D68 3.02617 0.00000 0.00000 0.00000 0.00001 3.02618 D69 -0.00454 0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92629 0.00000 0.00001 -0.00001 -0.00000 -2.92629 D90 0.21693 0.00000 0.00001 -0.00001 -0.00000 0.21693 D91 0.22997 0.00000 0.00001 -0.00001 0.00000 0.22997 D92 -2.90999 0.00000 0.00001 -0.00001 0.00000 -2.90999 D93 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 -0.00000 0.00000 0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.106538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701278 2.596194 2 9 0 -3.549679 -0.999940 1.766497 3 9 0 -6.991859 -0.956890 -1.399001 4 8 0 -0.814834 0.236512 -1.265623 5 7 0 -2.119233 2.019136 0.700678 6 7 0 1.555785 -1.052670 0.249853 7 7 0 -1.848967 2.725761 -0.421598 8 7 0 -3.658802 3.572161 0.623477 9 7 0 8.633199 0.990256 -1.670483 10 6 0 -1.514159 -0.222357 -0.134568 11 6 0 -0.878710 -1.580833 0.288844 12 6 0 -1.367227 0.817529 1.004046 13 6 0 -2.998766 -0.433028 -0.467693 14 6 0 -0.818963 -2.561858 -0.886517 15 6 0 0.489513 -1.408369 0.897823 16 6 0 -3.943040 -0.806155 0.487324 17 6 0 -3.470921 -0.247444 -1.767012 18 6 0 2.659044 -0.984254 1.074820 19 6 0 -5.286133 -0.988479 0.208138 20 6 0 -4.810078 -0.419753 -2.100276 21 6 0 -3.203827 2.529774 1.300511 22 6 0 2.417612 -1.300356 2.383221 23 6 0 -5.695393 -0.787368 -1.100665 24 6 0 3.954097 -0.573982 0.498419 25 6 0 -2.799301 3.644587 -0.422001 26 6 0 5.152285 -0.726611 1.207324 27 6 0 3.990540 -0.016991 -0.785801 28 6 0 6.357722 -0.323929 0.655567 29 6 0 5.190579 0.387193 -1.349131 30 6 0 6.379788 0.236094 -0.627253 31 6 0 7.625991 0.652893 -1.204320 32 1 0 -1.530188 -1.997611 1.061713 33 1 0 -0.313083 1.081627 1.107578 34 1 0 -1.735272 0.429392 1.952625 35 1 0 -0.160356 -2.178892 -1.666810 36 1 0 -1.815124 -2.714662 -1.308427 37 1 0 -0.436400 -3.527066 -0.546637 38 1 0 -1.012761 1.183308 -1.366093 39 1 0 -2.758127 0.033423 -2.532438 40 1 0 -5.983029 -1.274988 0.985264 41 1 0 -5.163981 -0.273253 -3.113403 42 1 0 -3.613176 2.120672 2.212744 43 1 0 3.102529 -1.307181 3.218083 44 1 0 -2.866922 4.390546 -1.200628 45 1 0 5.152791 -1.174254 2.194864 46 1 0 3.064260 0.097189 -1.336123 47 1 0 7.280724 -0.446896 1.210474 48 1 0 5.210240 0.820110 -2.342809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755388 4.676627 0.000000 4 O 4.599879 4.266373 6.292666 0.000000 5 N 5.073750 3.506703 6.083410 2.957287 0.000000 6 N 2.560113 5.326232 8.705752 3.094914 4.810924 7 N 5.960639 4.643385 6.400514 2.824566 1.353465 8 N 7.159257 4.714075 5.975951 4.773197 2.188177 9 N 9.348026 12.813907 15.748255 9.486694 11.058742 10 C 3.851062 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107244 6.372497 2.392318 3.829919 12 C 3.663071 2.940683 6.368648 2.407097 1.449622 13 C 5.014811 2.369916 4.133590 2.419615 2.855133 14 C 3.920861 4.115202 6.398689 2.823936 5.019502 15 C 1.745041 4.151684 7.839016 3.014540 4.311869 16 C 5.234250 1.352246 3.588348 3.734388 3.369579 17 C 6.251326 3.613604 3.610506 2.745980 3.613024 18 C 2.534341 6.247151 9.962955 4.363000 5.656170 19 C 6.542588 2.333214 2.343799 4.864677 4.395179 20 C 7.400046 4.108181 2.353821 4.133921 4.586303 21 C 5.942893 3.577099 5.813208 4.189437 1.340483 22 C 1.715558 6.006593 10.146986 5.111235 5.867958 23 C 7.497704 3.587464 1.341106 4.989529 4.889808 24 C 3.981609 7.622081 11.115790 5.148927 6.606853 25 C 7.097835 5.188855 6.301244 4.032962 2.089256 26 C 4.705625 8.724193 12.422809 6.530664 7.789145 27 C 4.968940 8.020930 11.039589 4.835919 6.609445 28 C 6.079611 9.992384 13.521583 7.446517 8.794927 29 C 6.287200 9.382077 12.256461 6.007883 7.765198 30 C 6.759435 10.288446 13.446924 7.222887 8.784987 31 C 8.190469 11.681319 14.707511 8.451311 10.023225 32 H 2.775270 2.360172 6.080137 3.304471 4.075731 33 H 3.334508 3.904184 7.419201 2.568668 2.075251 34 H 3.346095 2.317262 6.386461 3.352839 2.059632 35 H 4.387971 4.966391 6.945103 2.534457 5.202465 36 H 4.787570 3.924807 5.467774 3.116383 5.151488 37 H 3.827526 4.629196 7.092699 3.850282 5.928581 38 H 5.212929 4.584281 6.350681 0.972467 2.488861 39 H 6.458473 4.491685 4.493316 2.328617 3.847634 40 H 6.948998 2.570441 2.608379 5.836211 5.085387 41 H 8.352866 5.191096 2.597629 4.752814 5.391916 42 H 5.822980 3.152996 5.825083 4.845598 2.128032 43 H 2.452441 6.815671 11.105712 6.150799 6.683450 44 H 8.043882 6.190906 6.756444 4.633712 3.130110 45 H 4.439283 8.714750 12.667109 7.041148 8.081625 46 H 4.898206 7.387430 10.111408 3.882235 5.891607 47 H 6.780241 10.858758 14.518129 8.493300 9.731412 48 H 7.108250 9.845565 12.366880 6.148368 8.026309 6 7 8 9 10 6 N 0.000000 7 N 5.130276 0.000000 8 N 6.980012 2.254789 0.000000 9 N 7.612557 10.698014 12.767998 0.000000 10 C 3.203398 2.980920 4.424081 10.334328 0.000000 11 C 2.491434 4.471340 5.864659 10.046187 1.558374 12 C 3.551120 2.430203 3.603352 10.353331 1.548998 13 C 4.652178 3.361862 4.203313 11.780282 1.536037 14 C 3.034537 5.407031 6.926107 10.127955 2.553819 15 C 1.297429 4.929544 6.487639 8.869567 2.546990 16 C 5.509469 4.205439 4.389644 12.885846 2.574303 17 C 5.475756 3.644286 4.509890 12.167618 2.548415 18 C 1.379286 6.027076 7.802551 6.864831 4.411205 19 C 6.842346 5.099632 4.860056 14.184230 3.864217 20 C 6.815270 4.634695 4.967861 13.523850 3.842662 21 C 6.049107 2.199935 1.323611 12.300898 3.533929 22 C 2.314163 6.502332 7.985044 7.766141 4.791677 23 C 7.380642 5.253399 5.111346 14.449678 4.328429 24 C 2.458217 6.738717 8.669624 5.389338 5.515990 25 C 6.440682 1.321883 1.355364 11.802806 4.085030 26 C 3.736024 7.974321 9.821179 4.831787 6.818828 27 C 2.841345 6.461825 8.566243 4.832338 5.546891 28 C 4.873835 8.821034 10.747618 3.509328 7.912088 29 C 4.223941 7.475589 9.609721 3.509784 6.841069 30 C 5.069638 8.599602 10.652087 2.595178 7.922583 31 C 6.470778 9.730585 11.798709 1.159995 9.244068 32 H 3.327951 4.961056 5.978746 10.940140 2.140764 33 H 2.963711 2.720386 4.198922 9.368133 2.164691 34 H 3.990864 3.305023 3.917091 10.997576 2.197736 35 H 2.808401 5.334566 7.110496 9.347198 2.829943 36 H 4.068597 5.512333 6.830486 11.091661 2.771301 37 H 3.275032 6.411617 7.883658 10.194452 3.500352 38 H 3.769391 1.992605 4.082467 9.652692 1.934928 39 H 5.246960 3.539902 4.826352 11.463892 2.713422 40 H 7.577860 5.922476 5.387742 15.027256 4.725764 41 H 7.554750 5.218162 5.569295 13.929848 4.711396 42 H 6.375045 3.227743 2.152829 12.896937 3.924988 43 H 3.356721 7.350457 8.732442 7.730756 5.807833 44 H 7.161902 2.101101 2.150392 12.001480 4.923954 45 H 4.091002 8.430932 10.131233 5.633759 7.126050 46 H 2.472447 5.646729 7.817610 5.649995 4.744235 47 H 5.836495 9.802075 11.669216 3.492063 8.899973 48 H 4.856361 7.560090 9.748463 3.492509 7.154062 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532141 3.910893 3.075528 0.000000 15 C 1.507526 2.900585 3.870919 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837942 4.492071 17 C 3.567075 3.638469 1.394848 3.628315 4.912650 18 C 3.672788 4.411608 5.890162 4.293275 2.217671 19 C 4.447782 4.387819 2.448943 4.861008 5.831814 20 C 4.744644 4.798010 2.438515 4.689437 6.168600 21 C 4.829775 2.528393 3.456414 6.032859 5.414046 22 C 3.915460 4.551106 6.181999 4.770534 2.436316 23 C 5.075505 5.073315 2.792492 5.193674 6.529370 24 C 4.941022 5.523446 7.021079 5.352738 3.585955 25 C 5.612395 3.475155 4.082747 6.531270 6.171759 26 C 6.160049 6.702964 8.326553 6.588482 4.722502 27 C 5.225903 5.710136 7.008900 5.442225 4.126465 28 C 7.353927 7.816598 9.424302 7.674057 5.972485 29 C 6.587287 6.980505 8.277382 6.710104 5.511158 30 C 7.538319 7.938227 9.403747 7.727727 6.302813 31 C 8.919026 9.261856 10.705480 9.041730 7.719918 32 H 1.093368 2.820443 2.635095 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184175 2.624546 34 H 2.746428 1.088995 2.863237 4.224681 3.072400 35 H 2.167554 4.191486 3.541538 1.090542 2.755609 36 H 2.171109 4.245529 2.704384 1.092563 3.447506 37 H 2.163675 4.706013 4.018086 1.092474 2.726290 38 H 3.224478 2.424252 2.713647 3.780717 3.754855 39 H 3.754685 3.880225 2.130412 3.633854 4.938889 40 H 5.160679 5.067998 3.424297 5.641558 6.474507 41 H 5.625708 5.706009 3.422495 5.392209 7.024274 42 H 4.987969 2.864161 3.752816 6.272092 5.569130 43 H 4.950313 5.421722 7.181566 5.813782 3.495954 44 H 6.467524 4.458265 4.880722 7.254566 7.021152 45 H 6.338551 6.920685 8.607352 6.861647 4.845955 46 H 4.582934 5.062940 6.147811 4.727800 3.726465 47 H 8.289245 8.742336 10.415581 8.629911 6.866056 48 H 7.054462 7.380008 8.513177 7.064685 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630564 6.796717 0.000000 19 C 1.383865 2.783045 7.992308 0.000000 20 C 2.756218 1.390718 8.135580 2.424634 0.000000 21 C 3.512284 4.146562 6.839048 4.231711 4.779656 22 C 6.655566 7.280651 1.367525 8.010988 8.550830 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900558 7.769794 1.475712 9.254076 9.142635 25 C 4.684455 4.172294 7.311646 5.295914 4.835152 26 C 9.124125 9.134328 2.510017 10.489399 10.501573 27 C 8.073743 7.529229 2.484027 9.380211 8.907353 28 C 10.313416 10.123090 3.780479 11.671382 11.503199 29 C 9.392531 8.694766 3.763652 10.680779 10.061238 30 C 10.435006 9.928208 4.269688 11.759726 11.305442 31 C 11.782741 11.147587 5.704849 13.092444 12.514357 32 H 2.751608 3.851132 4.310072 3.981716 4.821357 33 H 4.138240 4.472319 3.619734 5.461278 5.724285 34 H 2.923683 4.160082 4.698824 4.202642 5.157663 35 H 4.564362 3.834107 4.110074 5.586242 4.990228 36 H 3.375670 3.006514 5.356524 4.162641 3.855305 37 H 4.557297 4.631798 4.321664 5.525759 5.585539 38 H 3.997456 2.872340 4.913098 5.045449 4.186698 39 H 3.350802 1.082976 6.587391 3.865986 2.145375 40 H 2.151581 3.865431 8.647425 1.082440 3.409955 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413532 4.633213 7.090570 4.060055 5.146696 43 H 7.572854 8.317719 2.212360 8.918015 9.575062 44 H 5.568924 4.711322 8.037564 6.063918 5.265377 45 H 9.262037 9.535399 2.740324 10.627922 10.875488 46 H 7.296797 6.558432 2.673268 8.561102 7.928200 47 H 11.252773 11.158094 4.654791 12.618394 12.535919 48 H 9.717867 8.765487 4.630822 10.952267 10.099646 21 22 23 24 25 21 C 0.000000 22 C 6.887868 0.000000 23 C 4.793431 8.844290 0.000000 24 C 7.842992 2.537890 9.783419 0.000000 25 C 2.091290 7.716081 5.337618 8.015728 0.000000 26 C 8.968686 3.031559 11.090655 1.400533 9.218990 27 C 7.911866 3.763487 9.721622 1.400282 7.722788 28 C 9.999139 4.411651 12.189205 2.421700 10.037995 29 C 9.059652 4.946476 10.951973 2.422021 8.678039 30 C 10.041061 5.207924 12.127720 2.794161 9.793652 31 C 11.273057 6.619128 13.399418 4.229344 10.874235 32 H 4.832734 4.221098 4.846597 5.693980 5.970466 33 H 3.238943 3.841588 6.110544 4.617460 3.884541 34 H 2.644525 4.519279 5.146421 5.957382 4.136241 35 H 6.343442 4.880624 5.735286 4.918605 6.513563 36 H 6.019897 5.791768 4.337524 6.413355 6.495722 37 H 6.910566 4.657004 5.955662 5.393451 7.551917 38 H 3.704661 5.656270 5.087343 5.588753 3.184483 39 H 4.595859 7.261608 3.369154 7.389790 4.182840 40 H 4.722241 8.516202 2.161390 9.973711 6.026503 41 H 5.584068 9.420636 2.144255 9.811986 5.308939 42 H 1.080325 6.935625 4.875551 8.213629 3.150649 43 H 7.626888 1.079885 9.814542 2.942672 8.520670 44 H 3.135550 8.553165 5.900935 8.605789 1.080411 45 H 9.184375 2.744556 11.344307 2.162202 9.659450 46 H 7.222065 4.025519 8.807350 2.146585 6.913827 47 H 10.899287 5.074799 13.184722 3.404352 11.000550 48 H 9.327017 5.884769 11.093230 3.404991 8.707463 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803828 6.149358 8.073740 7.527826 8.391052 33 H 5.757596 4.828356 6.832242 6.066955 6.965564 34 H 7.023550 6.362638 8.230820 7.672730 8.517473 35 H 6.212400 4.762345 7.163774 5.942913 7.048852 36 H 7.669820 6.423107 8.738895 7.661790 8.736563 37 H 6.492482 5.654699 7.606936 6.901326 7.786417 38 H 6.948241 5.177884 7.789922 6.254239 7.489518 39 H 8.782829 6.971212 9.663839 8.044085 9.336611 40 H 11.151019 10.207414 12.381734 11.535239 12.558774 41 H 11.193729 9.449268 12.122597 10.524531 11.819432 42 H 9.270987 8.448514 10.383626 9.653912 10.558246 43 H 2.929455 4.299330 4.257881 5.300028 5.282871 44 H 9.812808 8.162307 10.524533 8.998456 10.153318 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279951 3.311368 0.000000 34 H 9.881777 2.593478 1.778241 0.000000 35 H 8.298199 3.058453 4.283870 4.731154 0.000000 36 H 10.024267 2.492572 4.743946 4.530553 1.775879 37 H 9.105315 2.474346 4.898131 4.856638 1.774418 38 H 8.656533 4.034875 2.572729 3.479123 3.481582 39 H 10.487019 4.307070 4.508513 4.617230 3.520237 40 H 13.918205 4.511743 6.141408 4.678048 6.461738 41 H 12.964789 5.797367 6.571423 6.157467 5.546203 42 H 11.838479 4.756466 3.632028 2.540593 6.742341 43 H 6.622782 5.156422 4.671942 5.293523 5.938727 44 H 11.138730 6.907503 4.774814 5.187907 7.120418 45 H 4.583627 6.828188 6.012235 7.076424 6.644648 46 H 4.597344 5.589879 4.283367 5.827670 3.960814 47 H 2.675813 8.947570 7.746797 9.088831 8.163837 48 H 2.675813 8.060005 6.517718 8.175791 6.188238 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980110 4.815737 0.000000 39 H 3.152686 4.691578 2.393512 0.000000 40 H 4.970423 6.179293 6.022928 4.948348 0.000000 41 H 4.520316 6.286940 4.733634 2.493933 4.298068 42 H 6.245966 7.042942 4.522044 5.253996 4.318960 43 H 6.830345 5.623613 6.644758 8.319435 9.355954 44 H 7.183445 8.308052 3.708324 4.557420 6.825432 45 H 7.949701 6.655119 7.500169 9.294541 11.201775 46 H 5.631666 5.100307 4.219319 5.944361 9.440611 47 H 9.706806 8.492872 8.836184 10.724674 13.291485 48 H 7.932232 7.349062 6.309646 8.009352 11.864011 41 42 43 44 45 41 H 0.000000 42 H 6.041831 0.000000 43 H 10.463839 7.606680 0.000000 44 H 5.539514 4.166573 9.360739 0.000000 45 H 11.637237 9.364776 2.295260 10.334997 0.000000 46 H 8.426144 7.827969 4.765974 7.323264 4.294927 47 H 13.175612 11.237171 4.714647 11.497346 2.454826 48 H 10.460101 10.014849 6.315958 8.904669 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242504508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821337490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3610 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000003451 -0.000002312 2 9 0.000000385 -0.000002276 -0.000000377 3 9 -0.000000425 0.000002005 0.000000427 4 8 -0.000000318 0.000001688 0.000000539 5 7 0.000000165 -0.000000881 0.000003406 6 7 -0.000000045 -0.000000440 -0.000001590 7 7 0.000000010 0.000000623 0.000004190 8 7 0.000000247 -0.000000779 0.000005583 9 7 -0.000000395 0.000001903 -0.000000554 10 6 -0.000000048 0.000000186 0.000000259 11 6 0.000000053 -0.000000401 -0.000001744 12 6 0.000000259 -0.000001325 0.000001444 13 6 -0.000000143 0.000000627 0.000000296 14 6 -0.000000286 0.000001172 -0.000003052 15 6 0.000000210 -0.000001219 -0.000001910 16 6 0.000000242 -0.000000521 -0.000000106 17 6 -0.000000442 0.000002410 0.000000543 18 6 0.000000282 -0.000001470 -0.000001719 19 6 -0.000000123 -0.000000168 -0.000000089 20 6 -0.000000444 0.000002878 0.000000648 21 6 0.000000437 -0.000001769 0.000004164 22 6 0.000000532 -0.000003286 -0.000002170 23 6 -0.000000149 0.000001552 0.000000565 24 6 0.000000097 -0.000000820 -0.000001580 25 6 0.000000022 0.000000655 0.000005546 26 6 0.000000271 -0.000001730 -0.000002046 27 6 -0.000000178 0.000000874 -0.000000809 28 6 0.000000127 -0.000001073 -0.000001807 29 6 -0.000000279 0.000001588 -0.000000550 30 6 -0.000000138 0.000000594 -0.000001011 31 6 -0.000000170 0.000001388 -0.000000804 32 1 0.000000206 -0.000001415 -0.000002154 33 1 0.000000293 -0.000001479 0.000001613 34 1 0.000000462 -0.000002545 0.000001066 35 1 -0.000000445 0.000002166 -0.000002713 36 1 -0.000000384 0.000001741 -0.000003060 37 1 -0.000000214 0.000000690 -0.000004446 38 1 -0.000000230 0.000001807 0.000001914 39 1 -0.000000559 0.000003402 0.000000820 40 1 0.000000229 -0.000001172 -0.000000172 41 1 -0.000000725 0.000004226 0.000000946 42 1 0.000000546 -0.000002859 0.000003759 43 1 0.000000721 -0.000004379 -0.000002330 44 1 -0.000000151 0.000001642 0.000006583 45 1 0.000000481 -0.000003086 -0.000002595 46 1 -0.000000295 0.000001652 -0.000000463 47 1 0.000000269 -0.000001839 -0.000002146 48 1 -0.000000509 0.000002914 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006583 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000033 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 62 DE= -1.82D-12 DEPred=-3.11D-11 R= 5.86D-02 Trust test= 5.86D-02 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00178 0.00309 0.00347 0.00512 0.00600 Eigenvalues --- 0.00871 0.00930 0.01196 0.01434 0.01485 Eigenvalues --- 0.01732 0.01868 0.01957 0.02093 0.02102 Eigenvalues --- 0.02149 0.02161 0.02172 0.02195 0.02206 Eigenvalues --- 0.02213 0.02216 0.02229 0.02238 0.02253 Eigenvalues --- 0.02269 0.02278 0.02289 0.02319 0.02473 Eigenvalues --- 0.02514 0.02700 0.02850 0.03315 0.03937 Eigenvalues --- 0.04949 0.05189 0.05305 0.05578 0.05612 Eigenvalues --- 0.05692 0.05983 0.06438 0.06549 0.07085 Eigenvalues --- 0.07644 0.08260 0.08510 0.09316 0.12355 Eigenvalues --- 0.14481 0.15305 0.15591 0.15942 0.15964 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16029 0.16083 0.16149 0.16407 0.17108 Eigenvalues --- 0.17510 0.19487 0.20342 0.21961 0.22198 Eigenvalues --- 0.22803 0.22901 0.23310 0.23895 0.24036 Eigenvalues --- 0.24241 0.24764 0.24820 0.24987 0.25140 Eigenvalues --- 0.25357 0.25837 0.26083 0.26594 0.27274 Eigenvalues --- 0.28529 0.29190 0.29708 0.30479 0.31976 Eigenvalues --- 0.32467 0.32766 0.33612 0.34511 0.34526 Eigenvalues --- 0.34593 0.34657 0.34842 0.34975 0.35078 Eigenvalues --- 0.35439 0.35488 0.35543 0.35573 0.35646 Eigenvalues --- 0.35722 0.35795 0.36028 0.36060 0.36198 Eigenvalues --- 0.36578 0.40342 0.41455 0.42114 0.42641 Eigenvalues --- 0.43009 0.43550 0.44156 0.45720 0.46281 Eigenvalues --- 0.46590 0.46854 0.47534 0.47754 0.47875 Eigenvalues --- 0.47968 0.49039 0.49973 0.50186 0.51977 Eigenvalues --- 0.52506 0.53577 0.55048 0.56415 0.61242 Eigenvalues --- 0.64684 0.65561 1.28646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.30278628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82282 0.17718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A19 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84319 -0.00000 0.00000 0.00000 0.00001 -2.84318 D6 -0.75744 0.00000 0.00000 0.00000 0.00001 -0.75743 D7 1.35575 0.00000 0.00000 0.00000 0.00001 1.35575 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00001 -1.02794 D11 1.05842 -0.00000 -0.00000 -0.00000 -0.00001 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00000 -0.00001 3.12154 D13 1.97339 -0.00000 -0.00000 -0.00001 -0.00001 1.97338 D14 -2.22344 -0.00000 -0.00000 -0.00001 -0.00001 -2.22345 D15 -0.16032 -0.00000 -0.00000 -0.00001 -0.00001 -0.16033 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11910 -0.00000 0.00000 0.00000 0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 -0.00000 -0.00000 -0.00000 -2.98702 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89099 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00000 0.06359 D50 1.14877 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 -0.00000 -0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 0.00000 0.00000 1.93000 D64 -1.22226 -0.00000 -0.00000 0.00000 -0.00000 -1.22226 D65 -2.17095 -0.00000 -0.00000 0.00000 0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 0.00000 -0.00000 0.95997 D67 -0.10474 -0.00000 -0.00000 0.00000 0.00000 -0.10474 D68 3.02618 -0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92629 0.00000 0.00000 0.00001 0.00001 -2.92628 D90 0.21693 -0.00000 0.00000 0.00001 0.00001 0.21694 D91 0.22997 -0.00000 -0.00000 0.00001 0.00001 0.22998 D92 -2.90999 -0.00000 -0.00000 0.00001 0.00001 -2.90999 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 -0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.774677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701272 2.596199 2 9 0 -3.549681 -0.999948 1.766496 3 9 0 -6.991856 -0.956895 -1.399008 4 8 0 -0.814832 0.236515 -1.265617 5 7 0 -2.119237 2.019138 0.700680 6 7 0 1.555786 -1.052667 0.249856 7 7 0 -1.848962 2.725767 -0.421592 8 7 0 -3.658813 3.572156 0.623464 9 7 0 8.633200 0.990248 -1.670491 10 6 0 -1.514160 -0.222355 -0.134563 11 6 0 -0.878710 -1.580829 0.288850 12 6 0 -1.367232 0.817532 1.004051 13 6 0 -2.998765 -0.433028 -0.467692 14 6 0 -0.818963 -2.561856 -0.886510 15 6 0 0.489514 -1.408365 0.897828 16 6 0 -3.943040 -0.806160 0.487323 17 6 0 -3.470919 -0.247440 -1.767010 18 6 0 2.659046 -0.984252 1.074821 19 6 0 -5.286132 -0.988486 0.208134 20 6 0 -4.810074 -0.419751 -2.100277 21 6 0 -3.203840 2.529770 1.300501 22 6 0 2.417615 -1.300352 2.383223 23 6 0 -5.695391 -0.787371 -1.100669 24 6 0 3.954099 -0.573981 0.498419 25 6 0 -2.799299 3.644589 -0.422003 26 6 0 5.152288 -0.726620 1.207318 27 6 0 3.990540 -0.016984 -0.785799 28 6 0 6.357725 -0.323940 0.655560 29 6 0 5.190578 0.387199 -1.349131 30 6 0 6.379789 0.236090 -0.627257 31 6 0 7.625993 0.652887 -1.204327 32 1 0 -1.530186 -1.997608 1.061720 33 1 0 -0.313088 1.081631 1.107587 34 1 0 -1.735281 0.429394 1.952629 35 1 0 -0.160358 -2.178891 -1.666804 36 1 0 -1.815125 -2.714662 -1.308418 37 1 0 -0.436398 -3.527063 -0.546629 38 1 0 -1.012756 1.183312 -1.366084 39 1 0 -2.758124 0.033431 -2.532434 40 1 0 -5.983028 -1.274999 0.985258 41 1 0 -5.163977 -0.273248 -3.113405 42 1 0 -3.613199 2.120664 2.212728 43 1 0 3.102534 -1.307178 3.218083 44 1 0 -2.866915 4.390549 -1.200630 45 1 0 5.152796 -1.174269 2.194855 46 1 0 3.064258 0.097204 -1.336116 47 1 0 7.280728 -0.446914 1.210462 48 1 0 5.210238 0.820122 -2.342805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599877 4.266373 6.292666 0.000000 5 N 5.073753 3.506709 6.083411 2.957286 0.000000 6 N 2.560113 5.326233 8.705751 3.094912 4.810927 7 N 5.960637 4.643395 6.400524 2.824567 1.353465 8 N 7.159263 4.714081 5.975941 4.773190 2.188177 9 N 9.348026 12.813911 15.748252 9.486693 11.058750 10 C 3.851063 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107241 6.372497 2.392318 3.829919 12 C 3.663073 2.940686 6.368648 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419614 2.855133 14 C 3.920861 4.115193 6.398685 2.823937 5.019502 15 C 1.745041 4.151684 7.839017 3.014539 4.311870 16 C 5.234254 1.352246 3.588348 3.734388 3.369583 17 C 6.251328 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247155 9.962956 4.362998 5.656175 19 C 6.542592 2.333214 2.343800 4.864677 4.395182 20 C 7.400049 4.108181 2.353821 4.133921 4.586300 21 C 5.942901 3.577103 5.813196 4.189432 1.340483 22 C 1.715558 6.006597 10.146989 5.111234 5.867963 23 C 7.497708 3.587463 1.341106 4.989529 4.889809 24 C 3.981609 7.622085 11.115790 5.148925 6.606859 25 C 7.097836 5.188865 6.301248 4.032959 2.089257 26 C 4.705625 8.724199 12.422810 6.530663 7.789156 27 C 4.968940 8.020932 11.039587 4.835917 6.609446 28 C 6.079612 9.992390 13.521583 7.446517 8.794938 29 C 6.287200 9.382080 12.256459 6.007881 7.765201 30 C 6.759435 10.288450 13.446922 7.222886 8.784994 31 C 8.190469 11.681323 14.707508 8.451310 10.023233 32 H 2.775270 2.360168 6.080140 3.304471 4.075730 33 H 3.334508 3.904185 7.419201 2.568670 2.075251 34 H 3.346102 2.317264 6.386459 3.352840 2.059632 35 H 4.387972 4.966383 6.945096 2.534457 5.202465 36 H 4.787569 3.924795 5.467769 3.116386 5.151487 37 H 3.827525 4.629188 7.092697 3.850283 5.928581 38 H 5.212924 4.584285 6.350686 0.972467 2.488859 39 H 6.458475 4.491685 4.493316 2.328616 3.847628 40 H 6.949002 2.570441 2.608380 5.836211 5.085392 41 H 8.352869 5.191095 2.597629 4.752813 5.391912 42 H 5.822992 3.152995 5.825061 4.845592 2.128032 43 H 2.452441 6.815677 11.105717 6.150798 6.683456 44 H 8.043881 6.190917 6.756453 4.633709 3.130110 45 H 4.439283 8.714756 12.667110 7.041148 8.081638 46 H 4.898206 7.387430 10.111405 3.882231 5.891603 47 H 6.780241 10.858765 14.518129 8.493300 9.731425 48 H 7.108249 9.845566 12.366877 6.148366 8.026309 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612557 10.698013 12.768009 0.000000 10 C 3.203398 2.980923 4.424076 10.334330 0.000000 11 C 2.491434 4.471341 5.864656 10.046187 1.558374 12 C 3.551125 2.430202 3.603352 10.353340 1.548998 13 C 4.652178 3.361869 4.203306 11.780282 1.536037 14 C 3.034537 5.407033 6.926101 10.127954 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509469 4.205449 4.389643 12.885847 2.574302 17 C 5.475756 3.644291 4.509876 12.167616 2.548415 18 C 1.379286 6.027074 7.802558 6.864831 4.411206 19 C 6.842346 5.099644 4.860053 14.184231 3.864217 20 C 6.815269 4.634701 4.967845 13.523847 3.842662 21 C 6.049112 2.199935 1.323611 12.300912 3.533924 22 C 2.314163 6.502331 7.985053 7.766140 4.791678 23 C 7.380641 5.253409 5.111336 14.449676 4.328429 24 C 2.458217 6.738715 8.669632 5.389338 5.515991 25 C 6.440681 1.321883 1.355364 11.802808 4.085029 26 C 3.736023 7.974323 9.821194 4.831787 6.818831 27 C 2.841346 6.461819 8.566244 4.832338 5.546891 28 C 4.873834 8.821036 10.747633 3.509328 7.912091 29 C 4.223942 7.475584 9.609724 3.509784 6.841070 30 C 5.069638 8.599601 10.652097 2.595178 7.922585 31 C 6.470778 9.730584 11.798719 1.159995 9.244070 32 H 3.327951 4.961058 5.978744 10.940140 2.140765 33 H 2.963717 2.720382 4.198924 9.368145 2.164691 34 H 3.990872 3.305023 3.917092 10.997588 2.197736 35 H 2.808401 5.334567 7.110489 9.347198 2.829943 36 H 4.068597 5.512338 6.830478 11.091661 2.771301 37 H 3.275030 6.411619 7.883653 10.194448 3.500352 38 H 3.769386 1.992605 4.082462 9.652689 1.934929 39 H 5.246958 3.539902 4.826334 11.463887 2.713422 40 H 7.577860 5.922488 5.387744 15.027258 4.725764 41 H 7.554749 5.218168 5.569276 13.929842 4.711396 42 H 6.375053 3.227743 2.152829 12.896958 3.924982 43 H 3.356721 7.350455 8.732454 7.730756 5.807834 44 H 7.161898 2.101101 2.150392 12.001477 4.923954 45 H 4.091001 8.430937 10.131252 5.633759 7.126053 46 H 2.472448 5.646718 7.817603 5.649995 4.744234 47 H 5.836494 9.802079 11.669235 3.492063 8.899976 48 H 4.856362 7.560082 9.748461 3.492509 7.154062 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837935 4.492072 17 C 3.567077 3.638467 1.394848 3.628316 4.912651 18 C 3.672788 4.411615 5.890163 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861002 5.831815 20 C 4.744645 4.798008 2.438514 4.689437 6.168600 21 C 4.829772 2.528393 3.456405 6.032853 5.414049 22 C 3.915460 4.551112 6.182001 4.770533 2.436316 23 C 5.075506 5.073314 2.792492 5.193671 6.529370 24 C 4.941022 5.523454 7.021079 5.352737 3.585954 25 C 5.612395 3.475155 4.082749 6.531268 6.171758 26 C 6.160048 6.702974 8.326555 6.588478 4.722501 27 C 5.225904 5.710140 7.008899 5.442227 4.126466 28 C 7.353927 7.816609 9.424304 7.674054 5.972484 29 C 6.587288 6.980510 8.277382 6.710106 5.511159 30 C 7.538319 7.938235 9.403747 7.727726 6.302813 31 C 8.919026 9.261864 10.705481 9.041729 7.719918 32 H 1.093368 2.820441 2.635096 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624547 34 H 2.746429 1.088995 2.863236 4.224681 3.072406 35 H 2.167554 4.191487 3.541534 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780719 3.754850 39 H 3.754688 3.880222 2.130412 3.633859 4.938890 40 H 5.160677 5.067999 3.424297 5.641550 6.474507 41 H 5.625711 5.706007 3.422495 5.392211 7.024275 42 H 4.987965 2.864162 3.752802 6.272083 5.569135 43 H 4.950313 5.421728 7.181568 5.813780 3.495954 44 H 6.467524 4.458264 4.880726 7.254566 7.021150 45 H 6.338549 6.920697 8.607354 6.861641 4.845955 46 H 4.582937 5.062940 6.147809 4.727807 3.726466 47 H 8.289244 8.742348 10.415583 8.629905 6.866055 48 H 7.054464 7.380011 8.513176 7.064689 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796717 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512279 4.146547 6.839058 4.231705 4.779640 22 C 6.655569 7.280652 1.367525 8.010992 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769793 1.475712 9.254077 9.142633 25 C 4.684462 4.172290 7.311647 5.295922 4.835150 26 C 9.124128 9.134327 2.510017 10.489402 10.501572 27 C 8.073743 7.529226 2.484027 9.380211 8.907350 28 C 10.313419 10.123089 3.780479 11.671385 11.503198 29 C 9.392532 8.694764 3.763652 10.680778 10.061234 30 C 10.435008 9.928206 4.269688 11.759727 11.305439 31 C 11.782742 11.147584 5.704849 13.092445 12.514353 32 H 2.751608 3.851136 4.310072 3.981717 4.821361 33 H 4.138241 4.472318 3.619741 5.461278 5.724284 34 H 2.923683 4.160079 4.698834 4.202641 5.157660 35 H 4.564356 3.834105 4.110074 5.586235 4.990224 36 H 3.375661 3.006517 5.356524 4.162632 3.855305 37 H 4.557292 4.631800 4.321662 5.525754 5.585540 38 H 3.997460 2.872343 4.913092 5.045454 4.186703 39 H 3.350802 1.082976 6.587390 3.865986 2.145375 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413520 4.633193 7.090584 4.060039 5.146672 43 H 7.572859 8.317721 2.212360 8.918020 9.575064 44 H 5.568933 4.711321 8.037562 6.063930 5.265380 45 H 9.262041 9.535399 2.740324 10.627925 10.875488 46 H 7.296796 6.558428 2.673268 8.561101 7.928196 47 H 11.252776 11.158093 4.654791 12.618397 12.535918 48 H 9.717866 8.765483 4.630822 10.952266 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793419 8.844293 0.000000 24 C 7.843004 2.537890 9.783418 0.000000 25 C 2.091290 7.716083 5.337621 8.015728 0.000000 26 C 8.968704 3.031560 11.090655 1.400533 9.218997 27 C 7.911871 3.763486 9.721620 1.400282 7.722783 28 C 9.999157 4.411651 12.189205 2.421700 10.038001 29 C 9.059659 4.946475 10.951971 2.422021 8.678035 30 C 10.041074 5.207924 12.127719 2.794161 9.793654 31 C 11.273071 6.619128 13.399416 4.229344 10.874237 32 H 4.832731 4.221098 4.846600 5.693979 5.970466 33 H 3.238946 3.841592 6.110544 4.617469 3.884539 34 H 2.644526 4.519290 5.146418 5.957393 4.136241 35 H 6.343436 4.880624 5.735279 4.918605 6.513560 36 H 6.019888 5.791768 4.337519 6.413354 6.495722 37 H 6.910561 4.657002 5.955660 5.393448 7.551916 38 H 3.704656 5.656266 5.087348 5.588748 3.184480 39 H 4.595842 7.261608 3.369155 7.389788 4.182831 40 H 4.722238 8.516206 2.161390 9.973712 6.026513 41 H 5.584049 9.420637 2.144255 9.811983 5.308935 42 H 1.080325 6.935643 4.875530 8.213646 3.150650 43 H 7.626903 1.079885 9.814546 2.942672 8.520673 44 H 3.135550 8.553164 5.900943 8.605786 1.080411 45 H 9.184397 2.744557 11.344308 2.162202 9.659460 46 H 7.222062 4.025518 8.807347 2.146585 6.913816 47 H 10.899309 5.074800 13.184723 3.404352 11.000559 48 H 9.327019 5.884768 11.093226 3.404991 8.707455 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149359 8.073740 7.527826 8.391052 33 H 5.757608 4.828362 6.832255 6.066963 6.965574 34 H 7.023564 6.362646 8.230835 7.672738 8.517484 35 H 6.212397 4.762349 7.163771 5.942916 7.048852 36 H 7.669816 6.423110 8.738892 7.661793 8.736563 37 H 6.492474 5.654701 7.606929 6.901327 7.786413 38 H 6.948238 5.177877 7.789919 6.254233 7.489514 39 H 8.782827 6.971208 9.663836 8.044080 9.336607 40 H 11.151022 10.207414 12.381737 11.535240 12.558776 41 H 11.193727 9.449264 12.122594 10.524527 11.819428 42 H 9.271011 8.448523 10.383650 9.653923 10.558265 43 H 2.929457 4.299329 4.257881 5.300027 5.282871 44 H 9.812810 8.162298 10.524534 8.998447 10.153316 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279962 3.311365 0.000000 34 H 9.881789 2.593477 1.778241 0.000000 35 H 8.298199 3.058453 4.283874 4.731155 0.000000 36 H 10.024267 2.492571 4.743947 4.530551 1.775879 37 H 9.105311 2.474347 4.898132 4.856639 1.774418 38 H 8.656529 4.034875 2.572727 3.479122 3.481583 39 H 10.487015 4.307075 4.508512 4.617227 3.520238 40 H 13.918207 4.511742 6.141408 4.678047 6.461729 41 H 12.964784 5.797372 6.571422 6.157464 5.546200 42 H 11.838499 4.756461 3.632033 2.540595 6.742333 43 H 6.622782 5.156422 4.671946 5.293534 5.938727 44 H 11.138727 6.907504 4.774813 5.187908 7.120415 45 H 4.583627 6.828186 6.012248 7.076440 6.644643 46 H 4.597344 5.589881 4.283369 5.827672 3.960822 47 H 2.675813 8.947569 7.746811 9.088847 8.163833 48 H 2.675813 8.060006 6.517723 8.175796 6.188243 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815738 0.000000 39 H 3.152694 4.691584 2.393514 0.000000 40 H 4.970412 6.179286 6.022932 4.948349 0.000000 41 H 4.520320 6.286943 4.733638 2.493934 4.298068 42 H 6.245952 7.042935 4.522039 5.253976 4.318947 43 H 6.830344 5.623610 6.644753 8.319435 9.355960 44 H 7.183447 8.308051 3.708322 4.557413 6.825446 45 H 7.949695 6.655108 7.500167 9.294540 11.201779 46 H 5.631673 5.100314 4.219309 5.944357 9.440610 47 H 9.706801 8.492863 8.836182 10.724671 13.291489 48 H 7.932236 7.349066 6.309638 8.009347 11.864010 41 42 43 44 45 41 H 0.000000 42 H 6.041806 0.000000 43 H 10.463840 7.606701 0.000000 44 H 5.539513 4.166574 9.360739 0.000000 45 H 11.637236 9.364805 2.295264 10.335003 0.000000 46 H 8.426140 7.827970 4.765972 7.323249 4.294927 47 H 13.175609 11.237199 4.714648 11.497351 2.454826 48 H 10.460096 10.014855 6.315956 8.904656 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241253654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820086531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2285 2029. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1295 818. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000506 -0.000003497 -0.000002320 2 9 0.000000390 -0.000002264 -0.000000377 3 9 -0.000000319 0.000002012 0.000000470 4 8 -0.000000258 0.000001646 0.000000628 5 7 0.000000179 -0.000000916 0.000003271 6 7 0.000000009 -0.000000413 -0.000001564 7 7 0.000000027 0.000000595 0.000003889 8 7 0.000000379 -0.000000861 0.000005728 9 7 -0.000000383 0.000001926 -0.000000545 10 6 0.000000020 0.000000155 0.000000142 11 6 0.000000048 -0.000000381 -0.000001745 12 6 0.000000326 -0.000001412 0.000001499 13 6 -0.000000084 0.000000708 0.000000211 14 6 -0.000000260 0.000001142 -0.000003095 15 6 0.000000247 -0.000001226 -0.000001871 16 6 0.000000064 -0.000000587 0.000000063 17 6 -0.000000462 0.000002407 0.000000521 18 6 0.000000186 -0.000001520 -0.000001883 19 6 0.000000011 -0.000000152 0.000000024 20 6 -0.000000487 0.000002865 0.000000695 21 6 0.000000207 -0.000001456 0.000004243 22 6 0.000000536 -0.000003248 -0.000002126 23 6 -0.000000264 0.000001598 0.000000336 24 6 0.000000119 -0.000000807 -0.000001532 25 6 -0.000000025 0.000000568 0.000005710 26 6 0.000000282 -0.000001755 -0.000002021 27 6 -0.000000173 0.000000895 -0.000000867 28 6 0.000000113 -0.000001075 -0.000001724 29 6 -0.000000303 0.000001569 -0.000000560 30 6 -0.000000165 0.000000623 -0.000001060 31 6 -0.000000168 0.000001362 -0.000000811 32 1 0.000000186 -0.000001382 -0.000002158 33 1 0.000000307 -0.000001474 0.000001623 34 1 0.000000443 -0.000002575 0.000001112 35 1 -0.000000438 0.000002173 -0.000002714 36 1 -0.000000371 0.000001744 -0.000003048 37 1 -0.000000220 0.000000708 -0.000004440 38 1 -0.000000295 0.000001829 0.000001921 39 1 -0.000000563 0.000003373 0.000000799 40 1 0.000000202 -0.000001161 -0.000000181 41 1 -0.000000711 0.000004213 0.000000960 42 1 0.000000601 -0.000002840 0.000003745 43 1 0.000000731 -0.000004362 -0.000002304 44 1 -0.000000137 0.000001608 0.000006572 45 1 0.000000476 -0.000003056 -0.000002607 46 1 -0.000000291 0.000001618 -0.000000463 47 1 0.000000283 -0.000001814 -0.000002133 48 1 -0.000000505 0.000002897 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000049 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= 2.73D-12 DEPred=-4.77D-12 R=-5.71D-01 Trust test=-5.71D-01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00182 0.00312 0.00368 0.00497 0.00612 Eigenvalues --- 0.00867 0.00942 0.01180 0.01433 0.01499 Eigenvalues --- 0.01732 0.01870 0.01955 0.02097 0.02102 Eigenvalues --- 0.02148 0.02160 0.02173 0.02195 0.02205 Eigenvalues --- 0.02214 0.02216 0.02231 0.02236 0.02252 Eigenvalues --- 0.02269 0.02278 0.02289 0.02319 0.02468 Eigenvalues --- 0.02512 0.02697 0.02839 0.03303 0.03947 Eigenvalues --- 0.04953 0.05183 0.05285 0.05571 0.05612 Eigenvalues --- 0.05692 0.05999 0.06427 0.06536 0.06960 Eigenvalues --- 0.07689 0.08343 0.08521 0.09320 0.12332 Eigenvalues --- 0.14664 0.15325 0.15670 0.15941 0.15953 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16030 0.16087 0.16145 0.16431 0.17087 Eigenvalues --- 0.17612 0.19488 0.19963 0.21983 0.22233 Eigenvalues --- 0.22852 0.23006 0.23378 0.23938 0.24058 Eigenvalues --- 0.24282 0.24779 0.24854 0.24974 0.25129 Eigenvalues --- 0.25421 0.25855 0.26107 0.26650 0.27300 Eigenvalues --- 0.28520 0.29163 0.29699 0.30557 0.32018 Eigenvalues --- 0.32587 0.32717 0.33592 0.34515 0.34529 Eigenvalues --- 0.34597 0.34651 0.34730 0.34962 0.35088 Eigenvalues --- 0.35441 0.35489 0.35546 0.35582 0.35657 Eigenvalues --- 0.35737 0.35803 0.36031 0.36069 0.36239 Eigenvalues --- 0.36418 0.40414 0.41418 0.42115 0.42648 Eigenvalues --- 0.43036 0.43569 0.44358 0.45901 0.46367 Eigenvalues --- 0.46590 0.46837 0.47529 0.47783 0.47897 Eigenvalues --- 0.48003 0.49136 0.50025 0.50273 0.52044 Eigenvalues --- 0.52517 0.53608 0.55035 0.56461 0.61166 Eigenvalues --- 0.64642 0.65295 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.75732891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81736829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00001 0.00001 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 -0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35575 -0.00000 0.00000 -0.00001 -0.00001 1.35574 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 0.00000 0.00000 0.00001 0.00001 -1.02793 D11 1.05841 0.00000 0.00000 0.00001 0.00001 1.05842 D12 3.12154 0.00000 0.00000 0.00001 0.00001 3.12155 D13 1.97338 0.00000 0.00000 0.00002 0.00002 1.97339 D14 -2.22345 0.00000 0.00000 0.00002 0.00002 -2.22344 D15 -0.16033 0.00000 0.00000 0.00002 0.00002 -0.16031 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00001 -0.00001 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25051 0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98702 -0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17485 D37 -2.93665 0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 -0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99823 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90639 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07155 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06359 0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 -0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99928 -0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96993 0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16521 0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.92999 D64 -1.22226 -0.00000 0.00000 -0.00001 -0.00001 -1.22227 D65 -2.17095 -0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95997 0.00000 0.00000 -0.00001 -0.00001 0.95996 D67 -0.10474 -0.00000 0.00000 -0.00001 -0.00001 -0.10475 D68 3.02617 0.00000 0.00000 -0.00001 -0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92628 -0.00000 0.00000 -0.00006 -0.00006 -2.92635 D90 0.21694 -0.00000 0.00000 -0.00006 -0.00006 0.21687 D91 0.22998 -0.00000 0.00000 -0.00007 -0.00007 0.22991 D92 -2.90999 -0.00000 0.00000 -0.00007 -0.00007 -2.91005 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.324350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763209 -1.701273 2.596189 2 9 0 -3.549683 -0.999947 1.766489 3 9 0 -6.991855 -0.956883 -1.399018 4 8 0 -0.814832 0.236527 -1.265616 5 7 0 -2.119240 2.019132 0.700700 6 7 0 1.555787 -1.052671 0.249849 7 7 0 -1.848981 2.725766 -0.421573 8 7 0 -3.658814 3.572153 0.623516 9 7 0 8.633205 0.990232 -1.670494 10 6 0 -1.514159 -0.222352 -0.134566 11 6 0 -0.878709 -1.580830 0.288836 12 6 0 -1.367230 0.817524 1.004057 13 6 0 -2.998765 -0.433023 -0.467697 14 6 0 -0.818959 -2.561848 -0.886532 15 6 0 0.489514 -1.408369 0.897817 16 6 0 -3.943042 -0.806156 0.487317 17 6 0 -3.470917 -0.247432 -1.767015 18 6 0 2.659044 -0.984252 1.074817 19 6 0 -5.286133 -0.988479 0.208125 20 6 0 -4.810072 -0.419741 -2.100284 21 6 0 -3.203833 2.529763 1.300541 22 6 0 2.417609 -1.300349 2.383219 23 6 0 -5.695391 -0.787361 -1.100678 24 6 0 3.954099 -0.573983 0.498416 25 6 0 -2.799317 3.644590 -0.421964 26 6 0 5.152278 -0.726548 1.207349 27 6 0 3.990553 -0.017063 -0.785835 28 6 0 6.357716 -0.323871 0.655591 29 6 0 5.190592 0.387115 -1.349167 30 6 0 6.379793 0.236080 -0.627261 31 6 0 7.625997 0.652874 -1.204330 32 1 0 -1.530186 -1.997615 1.061701 33 1 0 -0.313086 1.081625 1.107589 34 1 0 -1.735273 0.429378 1.952633 35 1 0 -0.160350 -2.178877 -1.666821 36 1 0 -1.815120 -2.714648 -1.308445 37 1 0 -0.436396 -3.527058 -0.546657 38 1 0 -1.012765 1.183322 -1.366081 39 1 0 -2.758122 0.033439 -2.532438 40 1 0 -5.983031 -1.274993 0.985248 41 1 0 -5.163973 -0.273236 -3.113412 42 1 0 -3.613177 2.120652 2.212772 43 1 0 3.102524 -1.307175 3.218083 44 1 0 -2.866943 4.390553 -1.200586 45 1 0 5.152778 -1.174133 2.194915 46 1 0 3.064279 0.097069 -1.336178 47 1 0 7.280711 -0.446787 1.210520 48 1 0 5.210261 0.819977 -2.342868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755388 4.676626 0.000000 4 O 4.599872 4.266373 6.292666 0.000000 5 N 5.073736 3.506696 6.083409 2.957289 0.000000 6 N 2.560113 5.326238 8.705753 3.094916 4.810932 7 N 5.960628 4.643376 6.400505 2.824568 1.353465 8 N 7.159241 4.714064 5.975950 4.773201 2.188177 9 N 9.348028 12.813916 15.748253 9.486696 11.058764 10 C 3.851057 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107248 6.372497 2.392319 3.829918 12 C 3.663058 2.940682 6.368650 2.407097 1.449622 13 C 5.014808 2.369916 4.133590 2.419615 2.855132 14 C 3.920866 4.115205 6.398688 2.823938 5.019503 15 C 1.745041 4.151688 7.839017 3.014539 4.311869 16 C 5.234250 1.352246 3.588348 3.734388 3.369575 17 C 6.251322 3.613604 3.610506 2.745979 3.613027 18 C 2.534341 6.247156 9.962955 4.362997 5.656171 19 C 6.542588 2.333214 2.343799 4.864677 4.395175 20 C 7.400044 4.108181 2.353821 4.133921 4.586305 21 C 5.942877 3.577090 5.813212 4.189441 1.340483 22 C 1.715557 6.006594 10.146985 5.111229 5.867949 23 C 7.497704 3.587464 1.341106 4.989529 4.889808 24 C 3.981610 7.622087 11.115790 5.148927 6.606861 25 C 7.097822 5.188844 6.301236 4.032966 2.089256 26 C 4.705624 8.724192 12.422809 6.530657 7.789122 27 C 4.968944 8.020946 11.039590 4.835930 6.609496 28 C 6.079612 9.992384 13.521582 7.446512 8.794912 29 C 6.287203 9.382093 12.256461 6.007893 7.765248 30 C 6.759437 10.288454 13.446923 7.222889 8.785004 31 C 8.190471 11.681328 14.707509 8.451313 10.023245 32 H 2.775271 2.360177 6.080139 3.304471 4.075728 33 H 3.334495 3.904184 7.419202 2.568666 2.075251 34 H 3.346079 2.317262 6.386465 3.352839 2.059632 35 H 4.387975 4.966394 6.945102 2.534460 5.202468 36 H 4.787575 3.924809 5.467773 3.116384 5.151488 37 H 3.827535 4.629199 7.092697 3.850284 5.928581 38 H 5.212922 4.584279 6.350676 0.972467 2.488864 39 H 6.458468 4.491685 4.493315 2.328617 3.847639 40 H 6.949000 2.570442 2.608379 5.836211 5.085382 41 H 8.352863 5.191096 2.597629 4.752813 5.391920 42 H 5.822961 3.152990 5.825094 4.845601 2.128032 43 H 2.452440 6.815671 11.105711 6.150793 6.683438 44 H 8.043870 6.190894 6.756431 4.633716 3.130110 45 H 4.439282 8.714742 12.667110 7.041137 8.081576 46 H 4.898211 7.387455 10.111410 3.882259 5.891695 47 H 6.780240 10.858754 14.518128 8.493291 9.731380 48 H 7.108253 9.845586 12.366881 6.148385 8.026385 6 7 8 9 10 6 N 0.000000 7 N 5.130287 0.000000 8 N 6.980021 2.254790 0.000000 9 N 7.612556 10.698042 12.768028 0.000000 10 C 3.203401 2.980919 4.424082 10.334333 0.000000 11 C 2.491434 4.471340 5.864659 10.046185 1.558374 12 C 3.551126 2.430203 3.603352 10.353345 1.548998 13 C 4.652180 3.361857 4.203313 11.780284 1.536038 14 C 3.034533 5.407032 6.926109 10.127945 2.553820 15 C 1.297429 4.929545 6.487639 8.869567 2.546990 16 C 5.509472 4.205430 4.389638 12.885850 2.574303 17 C 5.475756 3.644283 4.509897 12.167617 2.548415 18 C 1.379286 6.027081 7.802553 6.864832 4.411205 19 C 6.842349 5.099623 4.860049 14.184233 3.864217 20 C 6.815269 4.634690 4.967867 13.523848 3.842662 21 C 6.049113 2.199935 1.323611 12.300921 3.533931 22 C 2.314163 6.502326 7.985033 7.766143 4.791672 23 C 7.380643 5.253391 5.111345 14.449678 4.328429 24 C 2.458217 6.738729 8.669633 5.389339 5.515992 25 C 6.440693 1.321883 1.355364 11.802838 4.085030 26 C 3.736029 7.974301 9.821152 4.831787 6.818822 27 C 2.841339 6.461884 8.566303 4.832338 5.546904 28 C 4.873838 8.821023 10.747600 3.509328 7.912084 29 C 4.223937 7.475648 9.609783 3.509784 6.841082 30 C 5.069638 8.599625 10.652110 2.595178 7.922587 31 C 6.470778 9.730611 11.798736 1.159995 9.244072 32 H 3.327950 4.961054 5.978743 10.940139 2.140764 33 H 2.963719 2.720387 4.198922 9.368150 2.164690 34 H 3.990867 3.305023 3.917090 10.997588 2.197736 35 H 2.808396 5.334570 7.110501 9.347186 2.829945 36 H 4.068594 5.512331 6.830487 11.091650 2.771301 37 H 3.275028 6.411618 7.883658 10.194439 3.500353 38 H 3.769397 1.992607 4.082472 9.652704 1.934928 39 H 5.246958 3.539904 4.826364 11.463888 2.713422 40 H 7.577864 5.922465 5.387732 15.027261 4.725765 41 H 7.554748 5.218159 5.569304 13.929842 4.711396 42 H 6.375049 3.227743 2.152829 12.896957 3.924990 43 H 3.356721 7.350449 8.732428 7.730763 5.807828 44 H 7.161913 2.101101 2.150392 12.001517 4.923954 45 H 4.091012 8.430887 10.131174 5.633758 7.126039 46 H 2.472434 5.646829 7.817710 5.649995 4.744260 47 H 5.836501 9.802045 11.669176 3.492063 8.899965 48 H 4.856354 7.560179 9.748558 3.492509 7.154081 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526745 2.528207 0.000000 14 C 1.532141 3.910893 3.075528 0.000000 15 C 1.507526 2.900584 3.870919 2.495299 0.000000 16 C 3.166962 3.088392 1.393893 3.837943 4.492073 17 C 3.567074 3.638471 1.394848 3.628312 4.912649 18 C 3.672788 4.411609 5.890162 4.293274 2.217671 19 C 4.447784 4.387819 2.448943 4.861009 5.831816 20 C 4.744643 4.798012 2.438515 4.689435 6.168599 21 C 4.829775 2.528393 3.456417 6.032861 5.414045 22 C 3.915459 4.551097 6.181996 4.770537 2.436316 23 C 5.075506 5.073316 2.792492 5.193674 6.529370 24 C 4.941022 5.523451 7.021080 5.352735 3.585955 25 C 5.612395 3.475155 4.082744 6.531271 6.171760 26 C 6.160054 6.702945 8.326550 6.588500 4.722506 27 C 5.225896 5.710174 7.008908 5.442194 4.126462 28 C 7.353931 7.816586 9.424300 7.674070 5.972487 29 C 6.587281 6.980541 8.277390 6.710076 5.511155 30 C 7.538318 7.938239 9.403749 7.727719 6.302813 31 C 8.919024 9.261869 10.705483 9.041720 7.719918 32 H 1.093368 2.820441 2.635096 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184175 2.624546 34 H 2.746427 1.088995 2.863240 4.224680 3.072398 35 H 2.167554 4.191487 3.541539 1.090542 2.755608 36 H 2.171109 4.245528 2.704383 1.092563 3.447505 37 H 2.163675 4.706013 4.018086 1.092474 2.726290 38 H 3.224478 2.424253 2.713644 3.780718 3.754855 39 H 3.754683 3.880227 2.130412 3.633851 4.938886 40 H 5.160682 5.067998 3.424297 5.641560 6.474510 41 H 5.625707 5.706011 3.422495 5.392206 7.024273 42 H 4.987968 2.864160 3.752823 6.272093 5.569127 43 H 4.950312 5.421712 7.181562 5.813785 3.495954 44 H 6.467524 4.458265 4.880717 7.254567 7.021154 45 H 6.338563 6.920647 8.607346 6.861684 4.845964 46 H 4.582921 5.063006 6.147826 4.727743 3.726458 47 H 8.289252 8.742311 10.415576 8.629934 6.866060 48 H 7.054452 7.380061 8.513189 7.064640 6.144348 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796715 0.000000 19 C 1.383865 2.783045 7.992310 0.000000 20 C 2.756218 1.390718 8.135579 2.424634 0.000000 21 C 3.512281 4.146571 6.839048 4.231710 4.779664 22 C 6.655566 7.280647 1.367525 8.010989 8.550827 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900561 7.769793 1.475712 9.254079 9.142633 25 C 4.684446 4.172295 7.311650 5.295903 4.835151 26 C 9.124124 9.134325 2.510018 10.489399 10.501571 27 C 8.073754 7.529230 2.484028 9.380219 8.907352 28 C 10.313415 10.123087 3.780480 11.671382 11.503197 29 C 9.392542 8.694768 3.763652 10.680786 10.061237 30 C 10.435011 9.928207 4.269689 11.759729 11.305440 31 C 11.782746 11.147585 5.704850 13.092447 12.514354 32 H 2.751611 3.851131 4.310073 3.981719 4.821358 33 H 4.138240 4.472319 3.619735 5.461278 5.724285 34 H 2.923686 4.160086 4.698823 4.202646 5.157667 35 H 4.564365 3.834106 4.110072 5.586243 4.990227 36 H 3.375671 3.006511 5.356524 4.162641 3.855302 37 H 4.557298 4.631795 4.321666 5.525760 5.585536 38 H 3.997453 2.872337 4.913099 5.045445 4.186694 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865430 8.647429 1.082440 3.409955 41 H 3.839261 2.163305 8.902045 3.399868 1.083115 42 H 3.413534 4.633225 7.090567 4.060060 5.146709 43 H 7.572853 8.317715 2.212361 8.918014 9.575059 44 H 5.568913 4.711320 8.037569 6.063905 5.265372 45 H 9.262032 9.535396 2.740326 10.627919 10.875488 46 H 7.296814 6.558437 2.673268 8.561114 7.928201 47 H 11.252769 11.158089 4.654792 12.618391 12.535916 48 H 9.717881 8.765490 4.630823 10.952277 10.099645 21 22 23 24 25 21 C 0.000000 22 C 6.887856 0.000000 23 C 4.793436 8.844289 0.000000 24 C 7.842999 2.537891 9.783419 0.000000 25 C 2.091290 7.716073 5.337610 8.015740 0.000000 26 C 8.968658 3.031556 11.090654 1.400534 9.218968 27 C 7.911919 3.763492 9.721625 1.400282 7.722851 28 C 9.999120 4.411650 12.189204 2.421701 10.037981 29 C 9.059705 4.946481 10.951975 2.422021 8.678104 30 C 10.041079 5.207927 12.127720 2.794161 9.793678 31 C 11.273079 6.619131 13.399417 4.229344 10.874264 32 H 4.832731 4.221099 4.846599 5.693980 5.970463 33 H 3.238943 3.841579 6.110545 4.617467 3.884541 34 H 2.644524 4.519269 5.146425 5.957385 4.136240 35 H 6.343446 4.880626 5.735286 4.918600 6.513568 36 H 6.019899 5.791771 4.337523 6.413352 6.495722 37 H 6.910566 4.657011 5.955661 5.393448 7.551918 38 H 3.704666 5.656266 5.087339 5.588758 3.184487 39 H 4.595870 7.261602 3.369154 7.389787 4.182847 40 H 4.722237 8.516204 2.161390 9.973715 6.026490 41 H 5.584078 9.420632 2.144255 9.811982 5.308940 42 H 1.080325 6.935610 4.875562 8.213632 3.150649 43 H 7.626873 1.079885 9.814540 2.942675 8.520659 44 H 3.135549 8.553158 5.900924 8.605803 1.080411 45 H 9.184318 2.744547 11.344307 2.162202 9.659397 46 H 7.222154 4.025527 8.807355 2.146584 6.913932 47 H 10.899248 5.074796 13.184720 3.404353 11.000515 48 H 9.327098 5.884776 11.093233 3.404991 8.707562 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803834 6.149352 8.073744 7.527821 8.391052 33 H 5.757573 4.828403 6.832227 6.066999 6.965578 34 H 7.023530 6.362672 8.230807 7.672762 8.517482 35 H 6.212418 4.762307 7.163786 5.942878 7.048842 36 H 7.669837 6.423077 8.738907 7.661762 8.736555 37 H 6.492509 5.654657 7.606956 6.901288 7.786407 38 H 6.948230 5.177914 7.789916 6.254269 7.489528 39 H 8.782825 6.971211 9.663835 8.044083 9.336607 40 H 11.151020 10.207424 12.381735 11.535248 12.558779 41 H 11.193726 9.449264 12.122594 10.524526 11.819428 42 H 9.270957 8.448561 10.383604 9.653959 10.558260 43 H 2.929448 4.299341 4.257878 5.300039 5.282877 44 H 9.812787 8.162373 10.524520 8.998526 10.153347 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279966 3.311368 0.000000 34 H 9.881788 2.593475 1.778241 0.000000 35 H 8.298187 3.058454 4.283871 4.731154 0.000000 36 H 10.024257 2.492572 4.743945 4.530552 1.775879 37 H 9.105303 2.474346 4.898132 4.856636 1.774418 38 H 8.656544 4.034874 2.572729 3.479125 3.481586 39 H 10.487015 4.307069 4.508513 4.617234 3.520234 40 H 13.918210 4.511747 6.141408 4.678051 6.461740 41 H 12.964783 5.797367 6.571423 6.157472 5.546200 42 H 11.838497 4.756463 3.632025 2.540592 6.742344 43 H 6.622789 5.156422 4.671931 5.293511 5.938728 44 H 11.138763 6.907500 4.774816 5.187907 7.120423 45 H 4.583626 6.828200 6.012187 7.076383 6.644686 46 H 4.597344 5.589869 4.283451 5.827728 3.960743 47 H 2.675813 8.947576 7.746767 9.088805 8.163861 48 H 2.675812 8.059997 6.517782 8.175839 6.188185 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980110 4.815738 0.000000 39 H 3.152681 4.691574 2.393510 0.000000 40 H 4.970425 6.179295 6.022923 4.948348 0.000000 41 H 4.520312 6.286936 4.733630 2.493933 4.298068 42 H 6.245968 7.042941 4.522048 5.254008 4.318962 43 H 6.830348 5.623620 6.644752 8.319429 9.355956 44 H 7.183443 8.308053 3.708328 4.557425 6.825416 45 H 7.949737 6.655174 7.500147 9.294538 11.201773 46 H 5.631612 5.100232 4.219376 5.944362 9.440625 47 H 9.706828 8.492908 8.836169 10.724669 13.291484 48 H 7.932186 7.349002 6.309690 8.009351 11.864023 41 42 43 44 45 41 H 0.000000 42 H 6.041846 0.000000 43 H 10.463834 7.606661 0.000000 44 H 5.539511 4.166573 9.360730 0.000000 45 H 11.637238 9.364716 2.295237 10.334945 0.000000 46 H 8.426140 7.828050 4.765989 7.323373 4.294927 47 H 13.175609 11.237129 4.714639 11.497312 2.454824 48 H 10.460095 10.014923 6.315972 8.904776 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240994237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819827256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2065. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1375 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 3448 3027. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 -0.000003395 -0.000002333 2 9 0.000000376 -0.000002283 -0.000000356 3 9 -0.000000514 0.000002001 0.000000396 4 8 -0.000000322 0.000001694 0.000000539 5 7 0.000000080 -0.000000870 0.000003475 6 7 -0.000000035 -0.000000477 -0.000001542 7 7 -0.000000058 0.000000594 0.000004249 8 7 0.000000380 -0.000000717 0.000005521 9 7 -0.000000478 0.000001881 -0.000000524 10 6 -0.000000088 0.000000177 0.000000342 11 6 0.000000081 -0.000000446 -0.000001806 12 6 0.000000271 -0.000001294 0.000001371 13 6 -0.000000171 0.000000594 0.000000346 14 6 -0.000000317 0.000001217 -0.000003024 15 6 0.000000168 -0.000001190 -0.000001892 16 6 0.000000385 -0.000000490 -0.000000142 17 6 -0.000000434 0.000002431 0.000000524 18 6 0.000000361 -0.000001413 -0.000001628 19 6 -0.000000280 -0.000000167 -0.000000214 20 6 -0.000000443 0.000002871 0.000000633 21 6 0.000000517 -0.000001909 0.000004132 22 6 0.000000559 -0.000003304 -0.000002229 23 6 -0.000000012 0.000001532 0.000000720 24 6 0.000000104 -0.000000864 -0.000001608 25 6 -0.000000011 0.000000698 0.000005477 26 6 0.000000211 -0.000001700 -0.000002116 27 6 -0.000000178 0.000000858 -0.000000727 28 6 0.000000091 -0.000001082 -0.000001896 29 6 -0.000000272 0.000001600 -0.000000510 30 6 -0.000000173 0.000000570 -0.000000956 31 6 -0.000000027 0.000001431 -0.000000874 32 1 0.000000202 -0.000001467 -0.000002127 33 1 0.000000303 -0.000001462 0.000001620 34 1 0.000000443 -0.000002523 0.000001058 35 1 -0.000000449 0.000002163 -0.000002715 36 1 -0.000000399 0.000001731 -0.000003072 37 1 -0.000000197 0.000000684 -0.000004463 38 1 -0.000000197 0.000001815 0.000001908 39 1 -0.000000577 0.000003392 0.000000822 40 1 0.000000258 -0.000001165 -0.000000156 41 1 -0.000000721 0.000004223 0.000000955 42 1 0.000000508 -0.000002861 0.000003791 43 1 0.000000721 -0.000004378 -0.000002360 44 1 -0.000000170 0.000001654 0.000006582 45 1 0.000000487 -0.000003136 -0.000002580 46 1 -0.000000301 0.000001689 -0.000000462 47 1 0.000000281 -0.000001863 -0.000002154 48 1 -0.000000505 0.000002953 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006582 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000071 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 64 DE= 2.41D-11 DEPred=-2.32D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00180 0.00317 0.00362 0.00487 0.00599 Eigenvalues --- 0.00866 0.00946 0.01177 0.01441 0.01501 Eigenvalues --- 0.01731 0.01868 0.01956 0.02099 0.02102 Eigenvalues --- 0.02148 0.02160 0.02176 0.02197 0.02205 Eigenvalues --- 0.02213 0.02216 0.02228 0.02237 0.02252 Eigenvalues --- 0.02269 0.02278 0.02289 0.02319 0.02469 Eigenvalues --- 0.02513 0.02697 0.02877 0.03351 0.03939 Eigenvalues --- 0.04950 0.05177 0.05294 0.05573 0.05612 Eigenvalues --- 0.05692 0.06014 0.06446 0.06549 0.06962 Eigenvalues --- 0.07668 0.08353 0.08467 0.09322 0.12339 Eigenvalues --- 0.14617 0.15255 0.15569 0.15938 0.15954 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16029 0.16090 0.16148 0.16431 0.17101 Eigenvalues --- 0.17602 0.19510 0.20141 0.21968 0.22247 Eigenvalues --- 0.22829 0.23041 0.23354 0.23940 0.24015 Eigenvalues --- 0.24260 0.24771 0.24809 0.24982 0.25133 Eigenvalues --- 0.25386 0.25860 0.26106 0.26599 0.27352 Eigenvalues --- 0.28501 0.29238 0.29727 0.30417 0.32012 Eigenvalues --- 0.32566 0.32701 0.33810 0.34513 0.34526 Eigenvalues --- 0.34598 0.34652 0.34783 0.34934 0.35086 Eigenvalues --- 0.35432 0.35489 0.35543 0.35582 0.35654 Eigenvalues --- 0.35735 0.35797 0.36031 0.36063 0.36224 Eigenvalues --- 0.36552 0.40412 0.41379 0.42113 0.42641 Eigenvalues --- 0.43038 0.43567 0.44304 0.45879 0.46352 Eigenvalues --- 0.46570 0.46840 0.47517 0.47770 0.47899 Eigenvalues --- 0.47995 0.49156 0.50043 0.50303 0.51971 Eigenvalues --- 0.52495 0.53596 0.55066 0.56438 0.61190 Eigenvalues --- 0.64491 0.65650 1.28586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-8.32942340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45989 0.54011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 0.00000 -0.00000 3.12249 D5 -2.84319 -0.00000 0.00001 0.00000 0.00001 -2.84318 D6 -0.75744 0.00000 0.00001 0.00000 0.00001 -0.75743 D7 1.35574 0.00000 0.00001 0.00000 0.00001 1.35575 D8 3.03744 0.00000 -0.00000 0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02793 -0.00000 -0.00001 0.00000 -0.00001 -1.02794 D11 1.05842 -0.00000 -0.00001 0.00000 -0.00000 1.05842 D12 3.12155 -0.00000 -0.00001 0.00000 -0.00000 3.12154 D13 1.97339 -0.00000 -0.00001 0.00000 -0.00001 1.97339 D14 -2.22344 -0.00000 -0.00001 0.00000 -0.00001 -2.22344 D15 -0.16031 -0.00000 -0.00001 0.00000 -0.00001 -0.16032 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 0.00000 -3.02902 D19 0.11910 0.00000 0.00000 -0.00000 0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 -0.00000 0.00000 -0.00000 -2.98702 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 -0.00000 -0.00000 -0.00000 1.17485 D37 -2.93665 -0.00000 -0.00000 0.00000 -0.00000 -2.93665 D38 -0.89100 0.00000 -0.00000 0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85399 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99823 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00000 0.06359 D50 1.14877 0.00000 -0.00000 -0.00000 -0.00000 1.14877 D51 -1.99928 0.00000 -0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 -0.00000 -0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12414 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00001 -0.00000 0.00001 1.93000 D64 -1.22227 0.00000 0.00000 -0.00000 0.00000 -1.22227 D65 -2.17096 0.00000 0.00001 -0.00000 0.00001 -2.17095 D66 0.95996 -0.00000 0.00000 -0.00000 0.00000 0.95997 D67 -0.10475 0.00000 0.00001 -0.00000 0.00001 -0.10475 D68 3.02617 -0.00000 0.00000 -0.00000 0.00000 3.02617 D69 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92635 0.00000 0.00003 0.00000 0.00004 -2.92631 D90 0.21687 0.00000 0.00003 0.00000 0.00004 0.21691 D91 0.22991 0.00000 0.00004 0.00000 0.00004 0.22995 D92 -2.91005 0.00000 0.00004 0.00000 0.00004 -2.91001 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 0.00000 -0.00000 3.12349 D112 -0.01140 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.405941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701272 2.596194 2 9 0 -3.549682 -0.999950 1.766492 3 9 0 -6.991856 -0.956891 -1.399012 4 8 0 -0.814833 0.236520 -1.265617 5 7 0 -2.119239 2.019135 0.700688 6 7 0 1.555787 -1.052669 0.249853 7 7 0 -1.848970 2.725766 -0.421584 8 7 0 -3.658811 3.572157 0.623487 9 7 0 8.633202 0.990241 -1.670492 10 6 0 -1.514160 -0.222354 -0.134565 11 6 0 -0.878709 -1.580830 0.288843 12 6 0 -1.367232 0.817528 1.004053 13 6 0 -2.998765 -0.433027 -0.467694 14 6 0 -0.818961 -2.561852 -0.886520 15 6 0 0.489514 -1.408366 0.897823 16 6 0 -3.943041 -0.806160 0.487320 17 6 0 -3.470918 -0.247436 -1.767012 18 6 0 2.659045 -0.984252 1.074819 19 6 0 -5.286133 -0.988484 0.208130 20 6 0 -4.810074 -0.419747 -2.100280 21 6 0 -3.203836 2.529769 1.300519 22 6 0 2.417613 -1.300351 2.383221 23 6 0 -5.695391 -0.787367 -1.100672 24 6 0 3.954099 -0.573982 0.498417 25 6 0 -2.799305 3.644591 -0.421986 26 6 0 5.152284 -0.726588 1.207332 27 6 0 3.990546 -0.017019 -0.785815 28 6 0 6.357721 -0.323909 0.655574 29 6 0 5.190585 0.387161 -1.349147 30 6 0 6.379791 0.236086 -0.627259 31 6 0 7.625995 0.652881 -1.204328 32 1 0 -1.530186 -1.997612 1.061712 33 1 0 -0.313088 1.081628 1.107589 34 1 0 -1.735279 0.429387 1.952630 35 1 0 -0.160355 -2.178884 -1.666812 36 1 0 -1.815123 -2.714656 -1.308430 37 1 0 -0.436396 -3.527061 -0.546642 38 1 0 -1.012760 1.183317 -1.366082 39 1 0 -2.758124 0.033435 -2.532436 40 1 0 -5.983029 -1.274999 0.985254 41 1 0 -5.163976 -0.273242 -3.113407 42 1 0 -3.613189 2.120661 2.212748 43 1 0 3.102530 -1.307176 3.218083 44 1 0 -2.866925 4.390553 -1.200611 45 1 0 5.152788 -1.174208 2.194882 46 1 0 3.064268 0.097143 -1.336144 47 1 0 7.280721 -0.446857 1.210488 48 1 0 5.210248 0.820057 -2.342833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755390 4.676627 0.000000 4 O 4.599875 4.266373 6.292666 0.000000 5 N 5.073745 3.506705 6.083410 2.957287 0.000000 6 N 2.560113 5.326235 8.705753 3.094914 4.810930 7 N 5.960633 4.643389 6.400516 2.824567 1.353465 8 N 7.159253 4.714078 5.975949 4.773196 2.188177 9 N 9.348027 12.813914 15.748253 9.486695 11.058757 10 C 3.851060 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107243 6.372497 2.392319 3.829919 12 C 3.663067 2.940684 6.368648 2.407097 1.449622 13 C 5.014811 2.369916 4.133590 2.419614 2.855133 14 C 3.920863 4.115197 6.398686 2.823937 5.019502 15 C 1.745041 4.151686 7.839017 3.014539 4.311870 16 C 5.234252 1.352246 3.588348 3.734388 3.369581 17 C 6.251325 3.613604 3.610506 2.745979 3.613022 18 C 2.534341 6.247155 9.962956 4.362998 5.656174 19 C 6.542590 2.333214 2.343799 4.864677 4.395180 20 C 7.400047 4.108181 2.353821 4.133921 4.586302 21 C 5.942891 3.577102 5.813205 4.189436 1.340483 22 C 1.715558 6.006596 10.146987 5.111232 5.867958 23 C 7.497706 3.587464 1.341106 4.989529 4.889808 24 C 3.981610 7.622086 11.115791 5.148927 6.606861 25 C 7.097829 5.188859 6.301245 4.032962 2.089257 26 C 4.705625 8.724195 12.422810 6.530661 7.789141 27 C 4.968942 8.020939 11.039589 4.835924 6.609469 28 C 6.079612 9.992387 13.521583 7.446515 8.794927 29 C 6.287202 9.382086 12.256461 6.007887 7.765223 30 C 6.759436 10.288452 13.446923 7.222888 8.784999 31 C 8.190470 11.681326 14.707510 8.451313 10.023239 32 H 2.775270 2.360171 6.080140 3.304471 4.075730 33 H 3.334501 3.904185 7.419201 2.568669 2.075251 34 H 3.346093 2.317263 6.386460 3.352839 2.059632 35 H 4.387974 4.966387 6.945098 2.534458 5.202465 36 H 4.787572 3.924800 5.467771 3.116385 5.151488 37 H 3.827530 4.629193 7.092698 3.850283 5.928582 38 H 5.212922 4.584283 6.350683 0.972467 2.488861 39 H 6.458472 4.491685 4.493316 2.328616 3.847632 40 H 6.949000 2.570441 2.608380 5.836211 5.085388 41 H 8.352866 5.191096 2.597629 4.752813 5.391915 42 H 5.822979 3.152998 5.825078 4.845597 2.128032 43 H 2.452441 6.815675 11.105714 6.150796 6.683449 44 H 8.043876 6.190911 6.756447 4.633712 3.130110 45 H 4.439283 8.714750 12.667110 7.041144 8.081611 46 H 4.898208 7.387442 10.111408 3.882245 5.891645 47 H 6.780241 10.858760 14.518129 8.493297 9.731406 48 H 7.108251 9.845576 12.366879 6.148375 8.026344 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.980017 2.254789 0.000000 9 N 7.612557 10.698026 12.768016 0.000000 10 C 3.203400 2.980921 4.424080 10.334332 0.000000 11 C 2.491434 4.471340 5.864659 10.046187 1.558374 12 C 3.551126 2.430203 3.603352 10.353343 1.548998 13 C 4.652179 3.361864 4.203312 11.780284 1.536037 14 C 3.034535 5.407032 6.926106 10.127950 2.553819 15 C 1.297429 4.929543 6.487640 8.869567 2.546990 16 C 5.509470 4.205442 4.389646 12.885849 2.574302 17 C 5.475756 3.644287 4.509888 12.167617 2.548415 18 C 1.379286 6.027077 7.802555 6.864831 4.411206 19 C 6.842347 5.099635 4.860056 14.184233 3.864217 20 C 6.815269 4.634696 4.967858 13.523848 3.842662 21 C 6.049113 2.199935 1.323611 12.300916 3.533929 22 C 2.314163 6.502329 7.985044 7.766142 4.791676 23 C 7.380642 5.253401 5.111344 14.449678 4.328429 24 C 2.458217 6.738721 8.669632 5.389338 5.515992 25 C 6.440686 1.321883 1.355364 11.802820 4.085030 26 C 3.736026 7.974313 9.821174 4.831787 6.818827 27 C 2.841343 6.461848 8.566270 4.832338 5.546898 28 C 4.873836 8.821030 10.747617 3.509329 7.912089 29 C 4.223940 7.475612 9.609750 3.509784 6.841076 30 C 5.069638 8.599612 10.652101 2.595178 7.922586 31 C 6.470778 9.730596 11.798725 1.159995 9.244072 32 H 3.327951 4.961057 5.978747 10.940140 2.140765 33 H 2.963718 2.720385 4.198922 9.368148 2.164691 34 H 3.990871 3.305023 3.917091 10.997590 2.197736 35 H 2.808399 5.334567 7.110495 9.347193 2.829943 36 H 4.068596 5.512335 6.830484 11.091657 2.771301 37 H 3.275029 6.411618 7.883657 10.194443 3.500352 38 H 3.769391 1.992605 4.082466 9.652695 1.934928 39 H 5.246959 3.539901 4.826348 11.463889 2.713422 40 H 7.577862 5.922479 5.387744 15.027260 4.725764 41 H 7.554749 5.218163 5.569290 13.929843 4.711396 42 H 6.375052 3.227743 2.152829 12.896957 3.924987 43 H 3.356721 7.350453 8.732442 7.730759 5.807832 44 H 7.161904 2.101101 2.150392 12.001493 4.923955 45 H 4.091006 8.430914 10.131216 5.633759 7.126047 46 H 2.472442 5.646768 7.817651 5.649995 4.744246 47 H 5.836497 9.802064 11.669207 3.492063 8.899972 48 H 4.856358 7.560125 9.748504 3.492509 7.154072 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900586 3.870920 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837938 4.492072 17 C 3.567076 3.638468 1.394848 3.628315 4.912650 18 C 3.672788 4.411613 5.890163 4.293274 2.217671 19 C 4.447782 4.387819 2.448943 4.861005 5.831816 20 C 4.744645 4.798009 2.438514 4.689436 6.168600 21 C 4.829775 2.528394 3.456413 6.032858 5.414048 22 C 3.915460 4.551106 6.181999 4.770535 2.436316 23 C 5.075506 5.073314 2.792492 5.193672 6.529371 24 C 4.941022 5.523454 7.021080 5.352736 3.585955 25 C 5.612396 3.475155 4.082749 6.531270 6.171758 26 C 6.160051 6.702962 8.326553 6.588488 4.722503 27 C 5.225901 5.710156 7.008904 5.442212 4.126464 28 C 7.353929 7.816599 9.424302 7.674061 5.972486 29 C 6.587286 6.980525 8.277386 6.710093 5.511157 30 C 7.538319 7.938238 9.403749 7.727723 6.302813 31 C 8.919026 9.261868 10.705482 9.041725 7.719918 32 H 1.093368 2.820441 2.635096 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624546 34 H 2.746429 1.088995 2.863237 4.224681 3.072403 35 H 2.167554 4.191486 3.541535 1.090542 2.755609 36 H 2.171109 4.245528 2.704382 1.092563 3.447506 37 H 2.163675 4.706013 4.018086 1.092474 2.726290 38 H 3.224477 2.424251 2.713648 3.780718 3.754852 39 H 3.754686 3.880224 2.130412 3.633856 4.938889 40 H 5.160679 5.067998 3.424297 5.641554 6.474508 41 H 5.625710 5.706008 3.422495 5.392209 7.024274 42 H 4.987968 2.864162 3.752814 6.272090 5.569133 43 H 4.950313 5.421722 7.181566 5.813783 3.495954 44 H 6.467525 4.458265 4.880724 7.254567 7.021151 45 H 6.338555 6.920676 8.607350 6.861660 4.845959 46 H 4.582930 5.062971 6.147817 4.727778 3.726463 47 H 8.289247 8.742333 10.415581 8.629918 6.866057 48 H 7.054459 7.380035 8.513182 7.064668 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796717 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512284 4.146559 6.839054 4.231711 4.779652 22 C 6.655568 7.280650 1.367525 8.010991 8.550830 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900561 7.769794 1.475712 9.254078 9.142634 25 C 4.684458 4.172294 7.311648 5.295917 4.835152 26 C 9.124126 9.134327 2.510018 10.489401 10.501572 27 C 8.073749 7.529229 2.484027 9.380215 8.907352 28 C 10.313417 10.123089 3.780479 11.671384 11.503198 29 C 9.392537 8.694766 3.763652 10.680783 10.061236 30 C 10.435009 9.928208 4.269689 11.759729 11.305441 31 C 11.782744 11.147586 5.704849 13.092446 12.514355 32 H 2.751609 3.851134 4.310073 3.981718 4.821360 33 H 4.138240 4.472319 3.619739 5.461278 5.724284 34 H 2.923683 4.160081 4.698831 4.202642 5.157661 35 H 4.564359 3.834105 4.110074 5.586238 4.990225 36 H 3.375665 3.006515 5.356524 4.162635 3.855304 37 H 4.557295 4.631799 4.321663 5.525757 5.585539 38 H 3.997457 2.872341 4.913095 5.045451 4.186700 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839261 2.163305 8.902047 3.399868 1.083115 42 H 3.413530 4.633209 7.090578 4.060052 5.146690 43 H 7.572856 8.317719 2.212360 8.918018 9.575062 44 H 5.568928 4.711323 8.037564 6.063922 5.265379 45 H 9.262037 9.535399 2.740324 10.627923 10.875489 46 H 7.296805 6.558433 2.673269 8.561107 7.928199 47 H 11.252773 11.158092 4.654791 12.618395 12.535918 48 H 9.717873 8.765488 4.630823 10.952272 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887870 0.000000 23 C 4.793429 8.844292 0.000000 24 C 7.843002 2.537890 9.783419 0.000000 25 C 2.091290 7.716078 5.337619 8.015733 0.000000 26 C 8.968683 3.031558 11.090655 1.400533 9.218983 27 C 7.911893 3.763489 9.721623 1.400282 7.722813 28 C 9.999141 4.411651 12.189205 2.421700 10.037991 29 C 9.059680 4.946478 10.951974 2.422021 8.678065 30 C 10.041077 5.207925 12.127720 2.794161 9.793664 31 C 11.273074 6.619129 13.399417 4.229344 10.874248 32 H 4.832733 4.221098 4.846600 5.693979 5.970466 33 H 3.238944 3.841587 6.110544 4.617470 3.884540 34 H 2.644525 4.519282 5.146420 5.957392 4.136241 35 H 6.343441 4.880626 5.735282 4.918604 6.513563 36 H 6.019895 5.791769 4.337521 6.413354 6.495723 37 H 6.910565 4.657006 5.955661 5.393447 7.551917 38 H 3.704660 5.656265 5.087345 5.588752 3.184483 39 H 4.595855 7.261606 3.369154 7.389788 4.182838 40 H 4.722241 8.516205 2.161390 9.973714 6.026507 41 H 5.584063 9.420635 2.144255 9.811984 5.308938 42 H 1.080325 6.935630 4.875546 8.213641 3.150650 43 H 7.626890 1.079885 9.814543 2.942673 8.520666 44 H 3.135550 8.553161 5.900938 8.605793 1.080411 45 H 9.184362 2.744553 11.344308 2.162202 9.659431 46 H 7.222104 4.025522 8.807351 2.146585 6.913867 47 H 10.899282 5.074798 13.184722 3.404352 11.000538 48 H 9.327055 5.884772 11.093230 3.404991 8.707502 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803830 6.149356 8.073742 7.527824 8.391052 33 H 5.757594 4.828382 6.832244 6.066980 6.965578 34 H 7.023551 6.362659 8.230824 7.672751 8.517485 35 H 6.212407 4.762331 7.163779 5.942900 7.048848 36 H 7.669826 6.423096 8.738899 7.661780 8.736560 37 H 6.492489 5.654680 7.606940 6.901309 7.786410 38 H 6.948234 5.177894 7.789917 6.254249 7.489520 39 H 8.782827 6.971210 9.663836 8.044083 9.336608 40 H 11.151021 10.207419 12.381736 11.535244 12.558778 41 H 11.193727 9.449265 12.122595 10.524528 11.819429 42 H 9.270987 8.448541 10.383630 9.653940 10.558263 43 H 2.929453 4.299334 4.257880 5.300032 5.282873 44 H 9.812798 8.162331 10.524526 8.998481 10.153328 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279965 3.311366 0.000000 34 H 9.881791 2.593477 1.778241 0.000000 35 H 8.298194 3.058453 4.283873 4.731155 0.000000 36 H 10.024263 2.492571 4.743946 4.530551 1.775879 37 H 9.105307 2.474347 4.898132 4.856638 1.774418 38 H 8.656535 4.034875 2.572728 3.479123 3.481583 39 H 10.487016 4.307073 4.508512 4.617229 3.520236 40 H 13.918209 4.511744 6.141408 4.678048 6.461733 41 H 12.964785 5.797370 6.571422 6.157466 5.546200 42 H 11.838499 4.756465 3.632029 2.540594 6.742339 43 H 6.622785 5.156422 4.671940 5.293526 5.938728 44 H 11.138741 6.907504 4.774813 5.187907 7.120418 45 H 4.583627 6.828192 6.012222 7.076417 6.644663 46 H 4.597344 5.589876 4.283407 5.827699 3.960787 47 H 2.675813 8.947572 7.746792 9.088830 8.163846 48 H 2.675812 8.060002 6.517751 8.175817 6.188218 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980114 4.815738 0.000000 39 H 3.152689 4.691580 2.393513 0.000000 40 H 4.970417 6.179290 6.022929 4.948349 0.000000 41 H 4.520318 6.286941 4.733636 2.493933 4.298068 42 H 6.245962 7.042941 4.522043 5.253991 4.318958 43 H 6.830346 5.623615 6.644752 8.319433 9.355958 44 H 7.183447 8.308053 3.708324 4.557419 6.825437 45 H 7.949714 6.655137 7.500158 9.294540 11.201776 46 H 5.631646 5.100276 4.219339 5.944360 9.440617 47 H 9.706813 8.492883 8.836176 10.724671 13.291487 48 H 7.932215 7.349036 6.309662 8.009350 11.864017 41 42 43 44 45 41 H 0.000000 42 H 6.041825 0.000000 43 H 10.463838 7.606685 0.000000 44 H 5.539514 4.166573 9.360735 0.000000 45 H 11.637238 9.364766 2.295252 10.334976 0.000000 46 H 8.426141 7.828007 4.765980 7.323304 4.294927 47 H 13.175610 11.237168 4.714644 11.497332 2.454825 48 H 10.460097 10.014886 6.315963 8.904708 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9239711936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8818544981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 980. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000575 -0.000003475 -0.000002306 2 9 0.000000384 -0.000002267 -0.000000375 3 9 -0.000000350 0.000002006 0.000000466 4 8 -0.000000284 0.000001675 0.000000654 5 7 -0.000000013 -0.000000743 0.000003362 6 7 -0.000000150 -0.000000442 -0.000001641 7 7 0.000000037 0.000000571 0.000004158 8 7 0.000000129 -0.000000842 0.000005892 9 7 -0.000000333 0.000001928 -0.000000575 10 6 -0.000000070 0.000000187 0.000000150 11 6 0.000000019 -0.000000387 -0.000001757 12 6 0.000000282 -0.000001350 0.000001503 13 6 -0.000000140 0.000000667 0.000000213 14 6 -0.000000267 0.000001173 -0.000003080 15 6 0.000000337 -0.000001192 -0.000001920 16 6 0.000000161 -0.000000541 -0.000000119 17 6 -0.000000361 0.000002390 0.000000669 18 6 0.000000112 -0.000001534 -0.000001885 19 6 0.000000041 -0.000000176 0.000000092 20 6 -0.000000443 0.000002889 0.000000649 21 6 0.000000477 -0.000001788 0.000004208 22 6 0.000000490 -0.000003282 -0.000001976 23 6 -0.000000323 0.000001571 0.000000362 24 6 0.000000207 -0.000000792 -0.000001513 25 6 0.000000193 0.000000590 0.000005370 26 6 0.000000369 -0.000001769 -0.000001959 27 6 -0.000000176 0.000000927 -0.000000944 28 6 0.000000123 -0.000001014 -0.000001851 29 6 -0.000000131 0.000001573 -0.000000538 30 6 -0.000000098 0.000000642 -0.000001103 31 6 -0.000000411 0.000001293 -0.000000698 32 1 0.000000208 -0.000001394 -0.000002170 33 1 0.000000286 -0.000001487 0.000001620 34 1 0.000000482 -0.000002548 0.000001068 35 1 -0.000000450 0.000002159 -0.000002707 36 1 -0.000000352 0.000001744 -0.000003039 37 1 -0.000000216 0.000000699 -0.000004438 38 1 -0.000000262 0.000001779 0.000001903 39 1 -0.000000593 0.000003384 0.000000810 40 1 0.000000190 -0.000001171 -0.000000182 41 1 -0.000000728 0.000004219 0.000000943 42 1 0.000000608 -0.000002803 0.000003655 43 1 0.000000732 -0.000004364 -0.000002311 44 1 -0.000000161 0.000001672 0.000006547 45 1 0.000000462 -0.000003026 -0.000002612 46 1 -0.000000326 0.000001594 -0.000000476 47 1 0.000000257 -0.000001795 -0.000002123 48 1 -0.000000522 0.000002850 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006547 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000063 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 65 DE= -3.64D-12 DEPred=-2.41D-11 R= 1.51D-01 Trust test= 1.51D-01 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00158 0.00314 0.00348 0.00571 0.00599 Eigenvalues --- 0.00875 0.00936 0.01216 0.01441 0.01503 Eigenvalues --- 0.01732 0.01869 0.01955 0.02096 0.02102 Eigenvalues --- 0.02148 0.02162 0.02172 0.02196 0.02206 Eigenvalues --- 0.02213 0.02216 0.02228 0.02242 0.02254 Eigenvalues --- 0.02268 0.02279 0.02289 0.02320 0.02470 Eigenvalues --- 0.02512 0.02696 0.02841 0.03282 0.03944 Eigenvalues --- 0.04952 0.05207 0.05264 0.05558 0.05613 Eigenvalues --- 0.05696 0.05985 0.06421 0.06521 0.06961 Eigenvalues --- 0.07683 0.08326 0.08554 0.09320 0.12348 Eigenvalues --- 0.14555 0.15315 0.15780 0.15951 0.15986 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16026 Eigenvalues --- 0.16029 0.16093 0.16156 0.16443 0.17102 Eigenvalues --- 0.17669 0.19533 0.19959 0.21978 0.22227 Eigenvalues --- 0.22855 0.22925 0.23365 0.23927 0.24081 Eigenvalues --- 0.24325 0.24751 0.24857 0.24987 0.25158 Eigenvalues --- 0.25390 0.25849 0.26169 0.26666 0.27328 Eigenvalues --- 0.28546 0.29170 0.29724 0.30759 0.32039 Eigenvalues --- 0.32570 0.32784 0.33844 0.34515 0.34526 Eigenvalues --- 0.34595 0.34658 0.34818 0.35007 0.35074 Eigenvalues --- 0.35438 0.35490 0.35547 0.35589 0.35652 Eigenvalues --- 0.35730 0.35842 0.36028 0.36076 0.36234 Eigenvalues --- 0.36579 0.40354 0.41394 0.42111 0.42647 Eigenvalues --- 0.42979 0.43565 0.44351 0.45849 0.46509 Eigenvalues --- 0.46770 0.46955 0.47545 0.47800 0.47927 Eigenvalues --- 0.48016 0.49078 0.49990 0.50268 0.52194 Eigenvalues --- 0.52504 0.53598 0.55071 0.56479 0.61430 Eigenvalues --- 0.64876 0.65583 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-9.74740849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42299 0.57701 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 0.00000 -0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87493 0.00000 -0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 -0.00000 0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 0.00000 -0.00000 2.09041 A45 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 -0.00000 0.00001 0.00000 -2.84318 D6 -0.75743 -0.00000 -0.00001 0.00001 0.00000 -0.75743 D7 1.35575 -0.00000 -0.00000 0.00001 0.00000 1.35575 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02794 D11 1.05842 -0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 0.00000 -0.00001 -0.00001 3.12154 D13 1.97339 -0.00000 0.00000 -0.00001 -0.00001 1.97338 D14 -2.22344 0.00000 0.00000 -0.00001 -0.00001 -2.22345 D15 -0.16032 -0.00000 0.00000 -0.00001 -0.00001 -0.16033 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 0.00000 0.00000 -3.02902 D19 0.11910 -0.00000 -0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 -0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00000 -0.92119 D31 1.25051 -0.00000 0.00000 -0.00001 -0.00001 1.25050 D32 -2.98702 -0.00000 0.00000 -0.00001 -0.00000 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 -0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 0.00000 -0.00001 -0.00000 0.06359 D50 1.14877 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00000 -1.99928 D52 -0.96993 0.00000 0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 0.00000 0.00000 -0.00001 -0.00000 2.16521 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00000 -0.00001 1.92999 D64 -1.22227 -0.00000 -0.00000 -0.00000 -0.00001 -1.22227 D65 -2.17095 -0.00000 -0.00000 -0.00000 -0.00001 -2.17096 D66 0.95997 -0.00000 -0.00000 -0.00001 -0.00001 0.95996 D67 -0.10475 -0.00000 -0.00000 -0.00000 -0.00001 -0.10476 D68 3.02617 -0.00000 -0.00000 -0.00001 -0.00001 3.02616 D69 -0.00454 -0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 -0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 -0.00000 0.00409 D89 -2.92631 -0.00000 -0.00002 -0.00000 -0.00002 -2.92633 D90 0.21691 -0.00000 -0.00002 -0.00000 -0.00002 0.21689 D91 0.22995 -0.00000 -0.00002 -0.00000 -0.00002 0.22993 D92 -2.91001 -0.00000 -0.00002 -0.00000 -0.00002 -2.91004 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.403985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701260 2.596198 2 9 0 -3.549687 -0.999965 1.766486 3 9 0 -6.991850 -0.956894 -1.399030 4 8 0 -0.814831 0.236533 -1.265605 5 7 0 -2.119248 2.019135 0.700703 6 7 0 1.555789 -1.052666 0.249854 7 7 0 -1.848972 2.725775 -0.421562 8 7 0 -3.658830 3.572148 0.623495 9 7 0 8.633207 0.990216 -1.670509 10 6 0 -1.514161 -0.222349 -0.134558 11 6 0 -0.878708 -1.580825 0.288846 12 6 0 -1.367241 0.817529 1.004065 13 6 0 -2.998764 -0.433024 -0.467694 14 6 0 -0.818958 -2.561844 -0.886520 15 6 0 0.489516 -1.408360 0.897825 16 6 0 -3.943042 -0.806167 0.487314 17 6 0 -3.470913 -0.247426 -1.767013 18 6 0 2.659048 -0.984246 1.074819 19 6 0 -5.286132 -0.988493 0.208118 20 6 0 -4.810067 -0.419738 -2.100286 21 6 0 -3.203856 2.529758 1.300524 22 6 0 2.417615 -1.300341 2.383222 23 6 0 -5.695387 -0.787368 -1.100685 24 6 0 3.954102 -0.573983 0.498415 25 6 0 -2.799313 3.644594 -0.421969 26 6 0 5.152284 -0.726564 1.207339 27 6 0 3.990552 -0.017049 -0.785831 28 6 0 6.357722 -0.323891 0.655577 29 6 0 5.190592 0.387124 -1.349166 30 6 0 6.379795 0.236073 -0.627268 31 6 0 7.626000 0.652862 -1.204342 32 1 0 -1.530183 -1.997609 1.061714 33 1 0 -0.313098 1.081631 1.107606 34 1 0 -1.735290 0.429382 1.952639 35 1 0 -0.160354 -2.178872 -1.666812 36 1 0 -1.815120 -2.714649 -1.308429 37 1 0 -0.436391 -3.527052 -0.546645 38 1 0 -1.012757 1.183330 -1.366066 39 1 0 -2.758117 0.033454 -2.532432 40 1 0 -5.983031 -1.275016 0.985237 41 1 0 -5.163966 -0.273226 -3.113414 42 1 0 -3.613216 2.120642 2.212747 43 1 0 3.102532 -1.307166 3.218084 44 1 0 -2.866928 4.390560 -1.200589 45 1 0 5.152787 -1.174159 2.194900 46 1 0 3.064277 0.097095 -1.336167 47 1 0 7.280719 -0.446821 1.210500 48 1 0 5.210258 0.819997 -2.342863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599868 4.266373 6.292666 0.000000 5 N 5.073739 3.506710 6.083410 2.957287 0.000000 6 N 2.560113 5.326240 8.705752 3.094913 4.810938 7 N 5.960623 4.643395 6.400522 2.824568 1.353465 8 N 7.159249 4.714080 5.975939 4.773192 2.188177 9 N 9.348028 12.813925 15.748250 9.486696 11.058780 10 C 3.851057 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107241 6.372498 2.392318 3.829919 12 C 3.663061 2.940687 6.368648 2.407098 1.449622 13 C 5.014811 2.369915 4.133590 2.419614 2.855133 14 C 3.920867 4.115190 6.398682 2.823940 5.019502 15 C 1.745042 4.151689 7.839018 3.014535 4.311871 16 C 5.234255 1.352246 3.588348 3.734388 3.369583 17 C 6.251325 3.613604 3.610506 2.745979 3.613021 18 C 2.534341 6.247162 9.962957 4.362994 5.656181 19 C 6.542595 2.333214 2.343800 4.864677 4.395182 20 C 7.400049 4.108181 2.353821 4.133921 4.586300 21 C 5.942888 3.577102 5.813195 4.189433 1.340483 22 C 1.715558 6.006603 10.146991 5.111226 5.867957 23 C 7.497710 3.587463 1.341106 4.989529 4.889808 24 C 3.981610 7.622094 11.115791 5.148925 6.606873 25 C 7.097821 5.188864 6.301246 4.032961 2.089257 26 C 4.705624 8.724201 12.422810 6.530656 7.789142 27 C 4.968943 8.020951 11.039588 4.835927 6.609500 28 C 6.079612 9.992394 13.521583 7.446511 8.794933 29 C 6.287203 9.382099 12.256458 6.007891 7.765255 30 C 6.759436 10.288463 13.446921 7.222888 8.785019 31 C 8.190471 11.681336 14.707507 8.451313 10.023261 32 H 2.775271 2.360169 6.080145 3.304472 4.075729 33 H 3.334491 3.904186 7.419201 2.568669 2.075251 34 H 3.346091 2.317265 6.386460 3.352840 2.059632 35 H 4.387977 4.966380 6.945091 2.534460 5.202467 36 H 4.787574 3.924789 5.467765 3.116390 5.151487 37 H 3.827536 4.629185 7.092695 3.850285 5.928582 38 H 5.212912 4.584285 6.350685 0.972467 2.488861 39 H 6.458470 4.491685 4.493316 2.328616 3.847628 40 H 6.949006 2.570441 2.608380 5.836211 5.085391 41 H 8.352868 5.191095 2.597629 4.752813 5.391912 42 H 5.822980 3.152994 5.825060 4.845592 2.128032 43 H 2.452440 6.815682 11.105719 6.150789 6.683448 44 H 8.043866 6.190917 6.756450 4.633711 3.130110 45 H 4.439282 8.714753 12.667113 7.041137 8.081600 46 H 4.898210 7.387456 10.111406 3.882254 5.891690 47 H 6.780240 10.858765 14.518129 8.493291 9.731404 48 H 7.108253 9.845590 12.366875 6.148382 8.026387 6 7 8 9 10 6 N 0.000000 7 N 5.130284 0.000000 8 N 6.980025 2.254789 0.000000 9 N 7.612556 10.698043 12.768046 0.000000 10 C 3.203402 2.980923 4.424077 10.334338 0.000000 11 C 2.491434 4.471341 5.864656 10.046186 1.558374 12 C 3.551135 2.430203 3.603351 10.353363 1.548998 13 C 4.652180 3.361869 4.203306 11.780286 1.536037 14 C 3.034532 5.407035 6.926101 10.127942 2.553819 15 C 1.297429 4.929542 6.487641 8.869567 2.546990 16 C 5.509473 4.205449 4.389642 12.885854 2.574303 17 C 5.475755 3.644290 4.509876 12.167613 2.548415 18 C 1.379286 6.027077 7.802563 6.864832 4.411207 19 C 6.842349 5.099643 4.860051 14.184236 3.864217 20 C 6.815268 4.634700 4.967845 13.523842 3.842662 21 C 6.049123 2.199935 1.323611 12.300947 3.533925 22 C 2.314163 6.502322 7.985046 7.766143 4.791674 23 C 7.380642 5.253407 5.111334 14.449675 4.328429 24 C 2.458217 6.738726 8.669647 5.389339 5.515995 25 C 6.440691 1.321883 1.355364 11.802843 4.085029 26 C 3.736028 7.974306 9.821177 4.831787 6.818827 27 C 2.841341 6.461875 8.566305 4.832337 5.546906 28 C 4.873837 8.821028 10.747626 3.509329 7.912090 29 C 4.223938 7.475640 9.609788 3.509784 6.841084 30 C 5.069638 8.599625 10.652126 2.595178 7.922591 31 C 6.470778 9.730612 11.798754 1.159995 9.244077 32 H 3.327950 4.961058 5.978743 10.940139 2.140765 33 H 2.963730 2.720382 4.198924 9.368173 2.164691 34 H 3.990883 3.305023 3.917091 10.997612 2.197736 35 H 2.808397 5.334571 7.110490 9.347184 2.829943 36 H 4.068594 5.512340 6.830476 11.091649 2.771301 37 H 3.275024 6.411621 7.883652 10.194430 3.500352 38 H 3.769389 1.992607 4.082463 9.652699 1.934929 39 H 5.246956 3.539902 4.826335 11.463882 2.713422 40 H 7.577864 5.922487 5.387742 15.027265 4.725764 41 H 7.554747 5.218166 5.569275 13.929834 4.711396 42 H 6.375064 3.227743 2.152829 12.896993 3.924982 43 H 3.356721 7.350444 8.732446 7.730762 5.807830 44 H 7.161908 2.101101 2.150392 12.001512 4.923955 45 H 4.091010 8.430895 10.131206 5.633759 7.126044 46 H 2.472438 5.646811 7.817700 5.649995 4.744259 47 H 5.836499 9.802054 11.669208 3.492064 8.899971 48 H 4.856356 7.560167 9.748555 3.492509 7.154083 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075523 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837932 4.492074 17 C 3.567077 3.638467 1.394848 3.628315 4.912650 18 C 3.672788 4.411621 5.890164 4.293273 2.217671 19 C 4.447782 4.387819 2.448943 4.860998 5.831818 20 C 4.744646 4.798008 2.438514 4.689435 6.168600 21 C 4.829772 2.528393 3.456405 6.032853 5.414050 22 C 3.915460 4.551107 6.182000 4.770536 2.436316 23 C 5.075507 5.073314 2.792492 5.193668 6.529372 24 C 4.941022 5.523466 7.021082 5.352733 3.585955 25 C 5.612395 3.475155 4.082749 6.531269 6.171758 26 C 6.160053 6.702965 8.326553 6.588493 4.722505 27 C 5.225899 5.710183 7.008908 5.442197 4.126463 28 C 7.353930 7.816606 9.424303 7.674063 5.972487 29 C 6.587283 6.980552 8.277390 6.710078 5.511156 30 C 7.538319 7.938256 9.403751 7.727717 6.302813 31 C 8.919025 9.261887 10.705485 9.041718 7.719918 32 H 1.093368 2.820439 2.635099 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624548 34 H 2.746429 1.088995 2.863236 4.224680 3.072408 35 H 2.167554 4.191489 3.541531 1.090542 2.755609 36 H 2.171109 4.245527 2.704378 1.092563 3.447506 37 H 2.163675 4.706014 4.018084 1.092474 2.726290 38 H 3.224477 2.424251 2.713650 3.780721 3.754848 39 H 3.754688 3.880222 2.130412 3.633860 4.938888 40 H 5.160678 5.067999 3.424297 5.641546 6.474511 41 H 5.625712 5.706006 3.422495 5.392210 7.024274 42 H 4.987964 2.864162 3.752803 6.272082 5.569137 43 H 4.950312 5.421722 7.181567 5.813784 3.495954 44 H 6.467525 4.458264 4.880726 7.254567 7.021149 45 H 6.338560 6.920669 8.607350 6.861673 4.845962 46 H 4.582926 5.063009 6.147824 4.727753 3.726460 47 H 8.289250 8.742334 10.415580 8.629924 6.866059 48 H 7.054455 7.380069 8.513187 7.064647 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630570 6.796715 0.000000 19 C 1.383866 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512279 4.146547 6.839065 4.231704 4.779639 22 C 6.655572 7.280649 1.367525 8.010995 8.550830 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900565 7.769792 1.475712 9.254082 9.142632 25 C 4.684461 4.172290 7.311651 5.295920 4.835149 26 C 9.124129 9.134324 2.510018 10.489404 10.501570 27 C 8.073755 7.529227 2.484028 9.380219 8.907349 28 C 10.313421 10.123086 3.780480 11.671386 11.503195 29 C 9.392543 8.694764 3.763652 10.680787 10.061232 30 C 10.435015 9.928205 4.269689 11.759732 11.305437 31 C 11.782750 11.147582 5.704850 13.092449 12.514350 32 H 2.751611 3.851139 4.310073 3.981720 4.821366 33 H 4.138241 4.472318 3.619748 5.461279 5.724283 34 H 2.923684 4.160080 4.698842 4.202642 5.157660 35 H 4.564352 3.834101 4.110073 5.586230 4.990219 36 H 3.375655 3.006517 5.356523 4.162626 3.855304 37 H 4.557289 4.631800 4.321661 5.525752 5.585539 38 H 3.997460 2.872343 4.913090 5.045454 4.186702 39 H 3.350802 1.082976 6.587386 3.865986 2.145374 40 H 2.151581 3.865431 8.647433 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413520 4.633194 7.090593 4.060038 5.146673 43 H 7.572861 8.317718 2.212361 8.918023 9.575063 44 H 5.568933 4.711321 8.037564 6.063928 5.265378 45 H 9.262039 9.535397 2.740325 10.627926 10.875488 46 H 7.296813 6.558432 2.673269 8.561112 7.928196 47 H 11.252775 11.158089 4.654792 12.618397 12.535915 48 H 9.717881 8.765485 4.630823 10.952276 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887875 0.000000 23 C 4.793418 8.844294 0.000000 24 C 7.843019 2.537891 9.783419 0.000000 25 C 2.091290 7.716075 5.337620 8.015741 0.000000 26 C 8.968690 3.031557 11.090655 1.400534 9.218978 27 C 7.911929 3.763491 9.721622 1.400282 7.722842 28 C 9.999152 4.411650 12.189204 2.421701 10.037991 29 C 9.059718 4.946480 10.951973 2.422021 8.678098 30 C 10.041103 5.207926 12.127719 2.794161 9.793681 31 C 11.273103 6.619130 13.399416 4.229344 10.874268 32 H 4.832729 4.221099 4.846604 5.693979 5.970465 33 H 3.238946 3.841585 6.110544 4.617485 3.884539 34 H 2.644526 4.519288 5.146419 5.957407 4.136241 35 H 6.343436 4.880627 5.735274 4.918600 6.513562 36 H 6.019886 5.791770 4.337515 6.413350 6.495723 37 H 6.910560 4.657007 5.955658 5.393441 7.551917 38 H 3.704657 5.656256 5.087347 5.588750 3.184481 39 H 4.595842 7.261602 3.369154 7.389784 4.182832 40 H 4.722237 8.516211 2.161390 9.973718 6.026512 41 H 5.584049 9.420634 2.144255 9.811979 5.308933 42 H 1.080325 6.935640 4.875530 8.213662 3.150650 43 H 7.626896 1.079885 9.814547 2.942674 8.520662 44 H 3.135550 8.553155 5.900941 8.605798 1.080411 45 H 9.184356 2.744550 11.344309 2.162202 9.659414 46 H 7.222152 4.025526 8.807351 2.146585 6.913913 47 H 10.899287 5.074797 13.184721 3.404352 11.000531 48 H 9.327104 5.884774 11.093228 3.404991 8.707549 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803832 6.149354 8.073743 7.527822 8.391052 33 H 5.757596 4.828417 6.832252 6.067015 6.965599 34 H 7.023558 6.362687 8.230835 7.672779 8.517506 35 H 6.212412 4.762313 7.163781 5.942883 7.048841 36 H 7.669830 6.423082 8.738901 7.661766 8.736554 37 H 6.492495 5.654658 7.606942 6.901287 7.786399 38 H 6.948225 5.177903 7.789911 6.254259 7.489522 39 H 8.782822 6.971206 9.663831 8.044077 9.336603 40 H 11.151025 10.207425 12.381741 11.535250 12.558783 41 H 11.193724 9.449258 12.122589 10.524519 11.819422 42 H 9.270999 8.448579 10.383647 9.653980 10.558293 43 H 2.929450 4.299339 4.257879 5.300037 5.282876 44 H 9.812790 8.162358 10.524523 8.998511 10.153342 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279989 3.311363 0.000000 34 H 9.881812 2.593473 1.778241 0.000000 35 H 8.298186 3.058453 4.283877 4.731156 0.000000 36 H 10.024256 2.492571 4.743947 4.530548 1.775879 37 H 9.105295 2.474347 4.898133 4.856638 1.774418 38 H 8.656538 4.034875 2.572726 3.479122 3.481586 39 H 10.487010 4.307078 4.508511 4.617228 3.520236 40 H 13.918214 4.511745 6.141408 4.678048 6.461725 41 H 12.964776 5.797376 6.571421 6.157465 5.546195 42 H 11.838532 4.756459 3.632033 2.540595 6.742333 43 H 6.622788 5.156422 4.671937 5.293531 5.938729 44 H 11.138758 6.907504 4.774812 5.187908 7.120418 45 H 4.583627 6.828196 6.012212 7.076414 6.644677 46 H 4.597344 5.589873 4.283456 5.827736 3.960757 47 H 2.675814 8.947574 7.746794 9.088836 8.163853 48 H 2.675812 8.059999 6.517795 8.175852 6.188193 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815739 0.000000 39 H 3.152697 4.691584 2.393514 0.000000 40 H 4.970405 6.179283 6.022932 4.948349 0.000000 41 H 4.520320 6.286943 4.733638 2.493933 4.298068 42 H 6.245948 7.042933 4.522040 5.253976 4.318946 43 H 6.830346 5.623616 6.644742 8.319429 9.355966 44 H 7.183448 8.308053 3.708324 4.557414 6.825444 45 H 7.949726 6.655155 7.500144 9.294536 11.201781 46 H 5.631624 5.100242 4.219360 5.944356 9.440624 47 H 9.706819 8.492890 8.836166 10.724665 13.291491 48 H 7.932195 7.349006 6.309679 8.009344 11.864023 41 42 43 44 45 41 H 0.000000 42 H 6.041806 0.000000 43 H 10.463838 7.606697 0.000000 44 H 5.539512 4.166573 9.360727 0.000000 45 H 11.637236 9.364766 2.295243 10.334954 0.000000 46 H 8.426134 7.828055 4.765985 7.323348 4.294927 47 H 13.175605 11.237179 4.714641 11.497320 2.454825 48 H 10.460087 10.014936 6.315969 8.904755 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237299640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816132604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3122 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000561 -0.000003501 -0.000002324 2 9 0.000000398 -0.000002245 -0.000000359 3 9 -0.000000321 0.000002018 0.000000482 4 8 -0.000000247 0.000001664 0.000000668 5 7 0.000000255 -0.000000974 0.000003113 6 7 0.000000167 -0.000000358 -0.000001617 7 7 -0.000000091 0.000000438 0.000004090 8 7 0.000000362 -0.000000673 0.000005673 9 7 -0.000000450 0.000001924 -0.000000502 10 6 -0.000000034 0.000000192 0.000000191 11 6 0.000000013 -0.000000363 -0.000001821 12 6 0.000000267 -0.000001293 0.000001501 13 6 -0.000000101 0.000000699 0.000000220 14 6 -0.000000259 0.000001149 -0.000003092 15 6 0.000000076 -0.000001282 -0.000001772 16 6 0.000000056 -0.000000577 0.000000009 17 6 -0.000000403 0.000002396 0.000000591 18 6 0.000000296 -0.000001550 -0.000001747 19 6 0.000000024 -0.000000128 0.000000004 20 6 -0.000000527 0.000002844 0.000000697 21 6 0.000000425 -0.000001551 0.000004219 22 6 0.000000535 -0.000003215 -0.000002245 23 6 -0.000000246 0.000001588 0.000000377 24 6 0.000000104 -0.000000821 -0.000001559 25 6 -0.000000067 0.000000565 0.000005651 26 6 0.000000164 -0.000001845 -0.000002120 27 6 -0.000000204 0.000000929 -0.000000704 28 6 0.000000125 -0.000001215 -0.000001665 29 6 -0.000000466 0.000001690 -0.000000579 30 6 -0.000000210 0.000000604 -0.000000986 31 6 0.000000088 0.000001433 -0.000000952 32 1 0.000000193 -0.000001397 -0.000002150 33 1 0.000000304 -0.000001488 0.000001626 34 1 0.000000461 -0.000002571 0.000001084 35 1 -0.000000432 0.000002173 -0.000002720 36 1 -0.000000366 0.000001739 -0.000003042 37 1 -0.000000207 0.000000696 -0.000004437 38 1 -0.000000294 0.000001809 0.000001907 39 1 -0.000000583 0.000003353 0.000000775 40 1 0.000000201 -0.000001147 -0.000000189 41 1 -0.000000708 0.000004205 0.000000948 42 1 0.000000560 -0.000002850 0.000003803 43 1 0.000000697 -0.000004357 -0.000002344 44 1 -0.000000155 0.000001613 0.000006566 45 1 0.000000504 -0.000003150 -0.000002653 46 1 -0.000000290 0.000001710 -0.000000436 47 1 0.000000322 -0.000001895 -0.000002184 48 1 -0.000000494 0.000003013 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006566 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000124 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 66 DE= 1.36D-12 DEPred=-2.40D-11 R=-5.67D-02 Trust test=-5.67D-02 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00122 0.00316 0.00370 0.00502 0.00662 Eigenvalues --- 0.00864 0.00975 0.01147 0.01463 0.01514 Eigenvalues --- 0.01738 0.01878 0.01963 0.02101 0.02102 Eigenvalues --- 0.02147 0.02159 0.02174 0.02198 0.02205 Eigenvalues --- 0.02213 0.02217 0.02228 0.02249 0.02257 Eigenvalues --- 0.02272 0.02284 0.02290 0.02321 0.02466 Eigenvalues --- 0.02512 0.02701 0.02860 0.03472 0.03946 Eigenvalues --- 0.04955 0.05145 0.05309 0.05559 0.05612 Eigenvalues --- 0.05692 0.06073 0.06438 0.06571 0.06957 Eigenvalues --- 0.07662 0.08398 0.08444 0.09323 0.12304 Eigenvalues --- 0.14739 0.15064 0.15441 0.15939 0.15965 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16031 0.16100 0.16151 0.16421 0.17110 Eigenvalues --- 0.17608 0.19475 0.20349 0.21965 0.22245 Eigenvalues --- 0.22824 0.23120 0.23446 0.23925 0.23953 Eigenvalues --- 0.24321 0.24797 0.24817 0.24972 0.25146 Eigenvalues --- 0.25482 0.25890 0.26090 0.26569 0.27378 Eigenvalues --- 0.28483 0.29288 0.29718 0.30346 0.32000 Eigenvalues --- 0.32589 0.32698 0.33787 0.34514 0.34528 Eigenvalues --- 0.34602 0.34641 0.34720 0.34916 0.35140 Eigenvalues --- 0.35403 0.35490 0.35542 0.35580 0.35660 Eigenvalues --- 0.35744 0.35813 0.36023 0.36063 0.36228 Eigenvalues --- 0.36502 0.40515 0.41355 0.42162 0.42640 Eigenvalues --- 0.43061 0.43549 0.44399 0.45910 0.46027 Eigenvalues --- 0.46569 0.46851 0.47503 0.47768 0.47869 Eigenvalues --- 0.47989 0.49220 0.50099 0.50600 0.51911 Eigenvalues --- 0.52489 0.53585 0.55070 0.56407 0.61038 Eigenvalues --- 0.64295 0.65548 1.28449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.29347045D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30677 0.69323 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 -0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 0.00000 3.13894 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 -0.00000 -0.00001 -2.84319 D6 -0.75743 0.00000 -0.00000 -0.00000 -0.00001 -0.75744 D7 1.35575 0.00000 -0.00000 -0.00000 -0.00001 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 0.00000 0.00000 0.00000 0.00001 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00001 1.05842 D12 3.12154 0.00000 0.00000 0.00000 0.00001 3.12154 D13 1.97338 0.00000 0.00001 0.00001 0.00001 1.97339 D14 -2.22345 0.00000 0.00001 0.00001 0.00001 -2.22344 D15 -0.16033 0.00000 0.00001 0.00001 0.00001 -0.16032 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00000 -0.00001 -3.02902 D19 0.11911 0.00000 -0.00000 -0.00000 -0.00001 0.11910 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00001 -0.92118 D31 1.25050 0.00000 0.00000 0.00000 0.00001 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00000 0.00001 -2.99199 D34 -0.82031 0.00000 0.00000 0.00000 0.00001 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00001 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00000 0.00001 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00001 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 0.00000 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14877 D51 -1.99928 0.00000 0.00000 0.00000 0.00001 -1.99928 D52 -0.96993 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 0.00000 0.00001 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00000 0.00001 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00001 -1.22227 D65 -2.17096 0.00000 0.00000 0.00000 0.00001 -2.17096 D66 0.95996 0.00000 0.00000 0.00000 0.00001 0.95997 D67 -0.10476 0.00000 0.00000 0.00000 0.00001 -0.10475 D68 3.02616 0.00000 0.00000 0.00000 0.00001 3.02617 D69 -0.00454 0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92633 0.00000 0.00001 -0.00000 0.00001 -2.92632 D90 0.21689 0.00000 0.00001 -0.00000 0.00001 0.21690 D91 0.22993 0.00000 0.00002 -0.00000 0.00001 0.22994 D92 -2.91004 0.00000 0.00002 -0.00000 0.00001 -2.91002 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 -0.00000 0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.672890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763210 -1.701274 2.596192 2 9 0 -3.549682 -0.999946 1.766492 3 9 0 -6.991857 -0.956887 -1.399012 4 8 0 -0.814833 0.236521 -1.265617 5 7 0 -2.119238 2.019134 0.700690 6 7 0 1.555786 -1.052670 0.249851 7 7 0 -1.848974 2.725765 -0.421583 8 7 0 -3.658809 3.572157 0.623496 9 7 0 8.633202 0.990243 -1.670490 10 6 0 -1.514160 -0.222354 -0.134566 11 6 0 -0.878710 -1.580831 0.288841 12 6 0 -1.367231 0.817527 1.004053 13 6 0 -2.998765 -0.433026 -0.467695 14 6 0 -0.818961 -2.561852 -0.886524 15 6 0 0.489514 -1.408368 0.897821 16 6 0 -3.943041 -0.806157 0.487320 17 6 0 -3.470918 -0.247437 -1.767013 18 6 0 2.659044 -0.984253 1.074818 19 6 0 -5.286133 -0.988480 0.208130 20 6 0 -4.810074 -0.419747 -2.100281 21 6 0 -3.203832 2.529768 1.300526 22 6 0 2.417611 -1.300353 2.383220 23 6 0 -5.695392 -0.787365 -1.100673 24 6 0 3.954099 -0.573983 0.498417 25 6 0 -2.799308 3.644590 -0.421981 26 6 0 5.152282 -0.726577 1.207337 27 6 0 3.990547 -0.017031 -0.785820 28 6 0 6.357719 -0.323898 0.655579 29 6 0 5.190586 0.387150 -1.349151 30 6 0 6.379791 0.236086 -0.627258 31 6 0 7.625995 0.652882 -1.204327 32 1 0 -1.530186 -1.997613 1.061708 33 1 0 -0.313086 1.081627 1.107587 34 1 0 -1.735276 0.429385 1.952630 35 1 0 -0.160354 -2.178882 -1.666815 36 1 0 -1.815122 -2.714655 -1.308434 37 1 0 -0.436397 -3.527061 -0.546647 38 1 0 -1.012761 1.183317 -1.366083 39 1 0 -2.758124 0.033433 -2.532437 40 1 0 -5.983030 -1.274993 0.985254 41 1 0 -5.163976 -0.273243 -3.113408 42 1 0 -3.613181 2.120661 2.212757 43 1 0 3.102528 -1.307178 3.218082 44 1 0 -2.866930 4.390552 -1.200605 45 1 0 5.152785 -1.174189 2.194891 46 1 0 3.064271 0.097123 -1.336153 47 1 0 7.280717 -0.446837 1.210498 48 1 0 5.210251 0.820038 -2.342841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755389 4.676627 0.000000 4 O 4.599874 4.266373 6.292666 0.000000 5 N 5.073743 3.506700 6.083409 2.957288 0.000000 6 N 2.560113 5.326236 8.705753 3.094914 4.810929 7 N 5.960633 4.643382 6.400511 2.824567 1.353465 8 N 7.159250 4.714072 5.975951 4.773198 2.188177 9 N 9.348027 12.813913 15.748253 9.486695 11.058756 10 C 3.851059 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107246 6.372497 2.392318 3.829919 12 C 3.663065 2.940683 6.368649 2.407097 1.449622 13 C 5.014810 2.369915 4.133590 2.419614 2.855132 14 C 3.920864 4.115202 6.398687 2.823937 5.019502 15 C 1.745041 4.151687 7.839017 3.014539 4.311869 16 C 5.234251 1.352246 3.588348 3.734388 3.369578 17 C 6.251324 3.613604 3.610506 2.745979 3.613025 18 C 2.534341 6.247155 9.962955 4.362998 5.656173 19 C 6.542589 2.333214 2.343800 4.864677 4.395177 20 C 7.400045 4.108181 2.353821 4.133921 4.586303 21 C 5.942886 3.577097 5.813209 4.189438 1.340483 22 C 1.715558 6.006595 10.146987 5.111232 5.867955 23 C 7.497705 3.587464 1.341106 4.989529 4.889808 24 C 3.981610 7.622086 11.115791 5.148927 6.606859 25 C 7.097828 5.188852 6.301242 4.032964 2.089256 26 C 4.705624 8.724194 12.422810 6.530660 7.789135 27 C 4.968942 8.020940 11.039589 4.835925 6.609475 28 C 6.079612 9.992386 13.521583 7.446514 8.794921 29 C 6.287202 9.382087 12.256461 6.007888 7.765227 30 C 6.759436 10.288452 13.446923 7.222888 8.784998 31 C 8.190470 11.681325 14.707510 8.451312 10.023237 32 H 2.775271 2.360175 6.080140 3.304471 4.075730 33 H 3.334501 3.904184 7.419201 2.568667 2.075251 34 H 3.346089 2.317262 6.386462 3.352839 2.059632 35 H 4.387974 4.966390 6.945100 2.534457 5.202466 36 H 4.787572 3.924806 5.467772 3.116384 5.151488 37 H 3.827531 4.629197 7.092698 3.850283 5.928582 38 H 5.212923 4.584281 6.350680 0.972467 2.488862 39 H 6.458471 4.491685 4.493316 2.328617 3.847635 40 H 6.949000 2.570441 2.608380 5.836211 5.085385 41 H 8.352865 5.191096 2.597629 4.752814 5.391917 42 H 5.822973 3.152994 5.825086 4.845599 2.128032 43 H 2.452441 6.815673 11.105713 6.150795 6.683446 44 H 8.043875 6.190903 6.756441 4.633714 3.130110 45 H 4.439282 8.714747 12.667110 7.041142 8.081600 46 H 4.898209 7.387445 10.111409 3.882248 5.891657 47 H 6.780240 10.858757 14.518129 8.493295 9.731396 48 H 7.108252 9.845577 12.366880 6.148377 8.026352 6 7 8 9 10 6 N 0.000000 7 N 5.130281 0.000000 8 N 6.980017 2.254789 0.000000 9 N 7.612557 10.698028 12.768014 0.000000 10 C 3.203400 2.980920 4.424081 10.334331 0.000000 11 C 2.491434 4.471340 5.864659 10.046186 1.558374 12 C 3.551125 2.430203 3.603352 10.353341 1.548998 13 C 4.652179 3.361860 4.203314 11.780283 1.536037 14 C 3.034535 5.407031 6.926107 10.127950 2.553819 15 C 1.297429 4.929544 6.487640 8.869567 2.546990 16 C 5.509471 4.205436 4.389643 12.885849 2.574302 17 C 5.475756 3.644285 4.509893 12.167617 2.548415 18 C 1.379286 6.027078 7.802553 6.864832 4.411205 19 C 6.842348 5.099629 4.860054 14.184232 3.864217 20 C 6.815269 4.634693 4.967863 13.523848 3.842662 21 C 6.049112 2.199935 1.323611 12.300913 3.533930 22 C 2.314163 6.502329 7.985040 7.766142 4.791675 23 C 7.380642 5.253396 5.111346 14.449677 4.328429 24 C 2.458217 6.738723 8.669630 5.389338 5.515992 25 C 6.440688 1.321883 1.355364 11.802822 4.085030 26 C 3.736027 7.974310 9.821166 4.831787 6.818826 27 C 2.841342 6.461857 8.566276 4.832338 5.546899 28 C 4.873837 8.821028 10.747610 3.509328 7.912087 29 C 4.223939 7.475621 9.609756 3.509784 6.841077 30 C 5.069638 8.599614 10.652100 2.595178 7.922586 31 C 6.470778 9.730599 11.798724 1.159995 9.244071 32 H 3.327951 4.961056 5.978746 10.940140 2.140764 33 H 2.963717 2.720386 4.198922 9.368145 2.164691 34 H 3.990869 3.305023 3.917090 10.997586 2.197736 35 H 2.808399 5.334567 7.110497 9.347192 2.829943 36 H 4.068596 5.512333 6.830486 11.091656 2.771301 37 H 3.275028 6.411617 7.883658 10.194444 3.500352 38 H 3.769393 1.992606 4.082469 9.652697 1.934928 39 H 5.246958 3.539902 4.826357 11.463888 2.713422 40 H 7.577863 5.922472 5.387739 15.027259 4.725764 41 H 7.554749 5.218162 5.569298 13.929843 4.711396 42 H 6.375050 3.227743 2.152829 12.896952 3.924989 43 H 3.356721 7.350453 8.732438 7.730760 5.807831 44 H 7.161907 2.101101 2.150393 12.001497 4.923955 45 H 4.091008 8.430907 10.131203 5.633759 7.126044 46 H 2.472440 5.646783 7.817665 5.649995 4.744249 47 H 5.836498 9.802058 11.669195 3.492063 8.899969 48 H 4.856357 7.560138 9.748515 3.492509 7.154073 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528207 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900585 3.870919 2.495299 0.000000 16 C 3.166961 3.088392 1.393893 3.837941 4.492073 17 C 3.567074 3.638469 1.394848 3.628313 4.912649 18 C 3.672788 4.411611 5.890162 4.293274 2.217671 19 C 4.447783 4.387818 2.448943 4.861007 5.831816 20 C 4.744644 4.798010 2.438514 4.689435 6.168599 21 C 4.829775 2.528393 3.456415 6.032860 5.414046 22 C 3.915460 4.551103 6.181998 4.770535 2.436316 23 C 5.075506 5.073315 2.792492 5.193673 6.529370 24 C 4.941022 5.523452 7.021080 5.352736 3.585955 25 C 5.612396 3.475155 4.082747 6.531270 6.171759 26 C 6.160052 6.702956 8.326552 6.588492 4.722504 27 C 5.225900 5.710159 7.008905 5.442208 4.126463 28 C 7.353930 7.816594 9.424301 7.674064 5.972486 29 C 6.587285 6.980527 8.277387 6.710089 5.511157 30 C 7.538319 7.938236 9.403748 7.727723 6.302813 31 C 8.919026 9.261865 10.705482 9.041725 7.719918 32 H 1.093368 2.820442 2.635096 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184175 2.624546 34 H 2.746428 1.088995 2.863238 4.224681 3.072401 35 H 2.167554 4.191486 3.541536 1.090542 2.755609 36 H 2.171109 4.245528 2.704382 1.092563 3.447506 37 H 2.163675 4.706013 4.018086 1.092474 2.726290 38 H 3.224478 2.424252 2.713646 3.780717 3.754853 39 H 3.754684 3.880225 2.130412 3.633853 4.938887 40 H 5.160680 5.067998 3.424297 5.641558 6.474509 41 H 5.625708 5.706009 3.422495 5.392207 7.024273 42 H 4.987969 2.864161 3.752819 6.272092 5.569130 43 H 4.950313 5.421719 7.181565 5.813783 3.495954 44 H 6.467525 4.458265 4.880721 7.254567 7.021152 45 H 6.338558 6.920667 8.607349 6.861667 4.845960 46 H 4.582928 5.062978 6.147819 4.727769 3.726461 47 H 8.289249 8.742325 10.415579 8.629923 6.866058 48 H 7.054457 7.380039 8.513184 7.064661 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796716 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512283 4.146565 6.839051 4.231711 4.779659 22 C 6.655567 7.280649 1.367525 8.010990 8.550829 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769793 1.475712 9.254078 9.142634 25 C 4.684453 4.172295 7.311648 5.295911 4.835152 26 C 9.124125 9.134326 2.510018 10.489400 10.501572 27 C 8.073750 7.529229 2.484028 9.380216 8.907352 28 C 10.313416 10.123088 3.780480 11.671383 11.503198 29 C 9.392537 8.694767 3.763652 10.680783 10.061237 30 C 10.435009 9.928207 4.269689 11.759728 11.305440 31 C 11.782744 11.147585 5.704849 13.092446 12.514354 32 H 2.751610 3.851133 4.310073 3.981718 4.821359 33 H 4.138240 4.472319 3.619737 5.461278 5.724284 34 H 2.923684 4.160083 4.698827 4.202643 5.157664 35 H 4.564361 3.834104 4.110073 5.586240 4.990225 36 H 3.375668 3.006513 5.356524 4.162639 3.855303 37 H 4.557297 4.631797 4.321664 5.525760 5.585537 38 H 3.997455 2.872340 4.913097 5.045449 4.186698 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839261 2.163305 8.902046 3.399868 1.083115 42 H 3.413533 4.633217 7.090572 4.060057 5.146700 43 H 7.572855 8.317717 2.212361 8.918016 9.575061 44 H 5.568921 4.711322 8.037566 6.063915 5.265377 45 H 9.262036 9.535398 2.740325 10.627922 10.875488 46 H 7.296807 6.558434 2.673269 8.561109 7.928200 47 H 11.252771 11.158091 4.654792 12.618393 12.535917 48 H 9.717875 8.765488 4.630823 10.952273 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887865 0.000000 23 C 4.793433 8.844291 0.000000 24 C 7.842999 2.537891 9.783419 0.000000 25 C 2.091290 7.716078 5.337616 8.015734 0.000000 26 C 8.968674 3.031558 11.090655 1.400534 9.218978 27 C 7.911897 3.763490 9.721623 1.400282 7.722822 28 C 9.999132 4.411650 12.189204 2.421701 10.037987 29 C 9.059683 4.946479 10.951974 2.422021 8.678074 30 C 10.041073 5.207926 12.127720 2.794161 9.793666 31 C 11.273071 6.619130 13.399417 4.229344 10.874250 32 H 4.832733 4.221098 4.846600 5.693980 5.970465 33 H 3.238943 3.841585 6.110544 4.617467 3.884540 34 H 2.644525 4.519277 5.146422 5.957388 4.136241 35 H 6.343442 4.880626 5.735283 4.918603 6.513564 36 H 6.019897 5.791770 4.337522 6.413353 6.495723 37 H 6.910566 4.657007 5.955661 5.393448 7.551917 38 H 3.704663 5.656266 5.087342 5.588754 3.184484 39 H 4.595862 7.261605 3.369154 7.389788 4.182843 40 H 4.722240 8.516204 2.161390 9.973714 6.026499 41 H 5.584071 9.420634 2.144255 9.811983 5.308940 42 H 1.080325 6.935622 4.875555 8.213635 3.150649 43 H 7.626884 1.079885 9.814542 2.942674 8.520665 44 H 3.135550 8.553162 5.900932 8.605796 1.080411 45 H 9.184348 2.744551 11.344307 2.162202 9.659422 46 H 7.222115 4.025524 8.807352 2.146585 6.913883 47 H 10.899269 5.074797 13.184721 3.404352 11.000530 48 H 9.327063 5.884773 11.093231 3.404991 8.707516 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803831 6.149355 8.073743 7.527823 8.391052 33 H 5.757586 4.828385 6.832237 6.066982 6.965575 34 H 7.023543 6.362660 8.230817 7.672751 8.517481 35 H 6.212410 4.762325 7.163782 5.942895 7.048847 36 H 7.669829 6.423091 8.738902 7.661775 8.736560 37 H 6.492495 5.654675 7.606945 6.901304 7.786410 38 H 6.948233 5.177899 7.789917 6.254254 7.489522 39 H 8.782826 6.971210 9.663836 8.044083 9.336608 40 H 11.151020 10.207420 12.381735 11.535245 12.558778 41 H 11.193727 9.449265 12.122594 10.524527 11.819429 42 H 9.270975 8.448543 10.383618 9.653941 10.558257 43 H 2.929452 4.299336 4.257879 5.300034 5.282874 44 H 9.812795 8.162342 10.524524 8.998492 10.153332 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279962 3.311368 0.000000 34 H 9.881787 2.593477 1.778241 0.000000 35 H 8.298194 3.058453 4.283871 4.731154 0.000000 36 H 10.024262 2.492571 4.743946 4.530552 1.775879 37 H 9.105307 2.474347 4.898132 4.856638 1.774418 38 H 8.656537 4.034875 2.572728 3.479124 3.481583 39 H 10.487016 4.307071 4.508513 4.617231 3.520234 40 H 13.918208 4.511745 6.141407 4.678049 6.461737 41 H 12.964785 5.797368 6.571423 6.157468 5.546199 42 H 11.838493 4.756466 3.632027 2.540593 6.742342 43 H 6.622786 5.156422 4.671938 5.293521 5.938728 44 H 11.138746 6.907503 4.774814 5.187907 7.120419 45 H 4.583627 6.828194 6.012211 7.076406 6.644670 46 H 4.597344 5.589874 4.283416 5.827704 3.960776 47 H 2.675813 8.947573 7.746783 9.088820 8.163851 48 H 2.675812 8.060001 6.517756 8.175820 6.188210 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980112 4.815737 0.000000 39 H 3.152685 4.691576 2.393513 0.000000 40 H 4.970421 6.179294 6.022927 4.948348 0.000000 41 H 4.520315 6.286938 4.733634 2.493933 4.298068 42 H 6.245966 7.042942 4.522046 5.254000 4.318960 43 H 6.830346 5.623616 6.644753 8.319432 9.355957 44 H 7.183445 8.308052 3.708326 4.557422 6.825427 45 H 7.949721 6.655148 7.500156 9.294539 11.201775 46 H 5.631637 5.100265 4.219349 5.944361 9.440619 47 H 9.706818 8.492890 8.836174 10.724670 13.291485 48 H 7.932208 7.349028 6.309668 8.009350 11.864018 41 42 43 44 45 41 H 0.000000 42 H 6.041836 0.000000 43 H 10.463837 7.606676 0.000000 44 H 5.539514 4.166573 9.360735 0.000000 45 H 11.637238 9.364749 2.295248 10.334968 0.000000 46 H 8.426141 7.828016 4.765982 7.323322 4.294927 47 H 13.175610 11.237153 4.714642 11.497326 2.454825 48 H 10.460097 10.014892 6.315966 8.904725 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240674844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819507885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2485 958. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1461 489. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000003457 -0.000002298 2 9 0.000000380 -0.000002273 -0.000000379 3 9 -0.000000389 0.000002005 0.000000443 4 8 -0.000000295 0.000001671 0.000000550 5 7 0.000000284 -0.000000942 0.000003302 6 7 0.000000064 -0.000000422 -0.000001586 7 7 -0.000000029 0.000000616 0.000004250 8 7 0.000000210 -0.000000686 0.000005521 9 7 -0.000000366 0.000001914 -0.000000569 10 6 -0.000000045 0.000000197 0.000000247 11 6 0.000000044 -0.000000404 -0.000001754 12 6 0.000000244 -0.000001286 0.000001483 13 6 -0.000000130 0.000000631 0.000000286 14 6 -0.000000280 0.000001162 -0.000003057 15 6 0.000000140 -0.000001234 -0.000001875 16 6 0.000000168 -0.000000547 -0.000000080 17 6 -0.000000427 0.000002406 0.000000563 18 6 0.000000303 -0.000001490 -0.000001729 19 6 -0.000000050 -0.000000170 -0.000000042 20 6 -0.000000477 0.000002877 0.000000654 21 6 0.000000459 -0.000001744 0.000004136 22 6 0.000000543 -0.000003245 -0.000002234 23 6 -0.000000188 0.000001558 0.000000512 24 6 0.000000058 -0.000000810 -0.000001579 25 6 -0.000000005 0.000000634 0.000005593 26 6 0.000000243 -0.000001743 -0.000002053 27 6 -0.000000179 0.000000866 -0.000000778 28 6 0.000000152 -0.000001084 -0.000001772 29 6 -0.000000330 0.000001592 -0.000000566 30 6 -0.000000147 0.000000591 -0.000001009 31 6 -0.000000175 0.000001381 -0.000000805 32 1 0.000000207 -0.000001403 -0.000002164 33 1 0.000000288 -0.000001488 0.000001614 34 1 0.000000472 -0.000002556 0.000001076 35 1 -0.000000437 0.000002169 -0.000002720 36 1 -0.000000383 0.000001739 -0.000003054 37 1 -0.000000214 0.000000692 -0.000004438 38 1 -0.000000251 0.000001801 0.000001914 39 1 -0.000000562 0.000003406 0.000000801 40 1 0.000000220 -0.000001174 -0.000000181 41 1 -0.000000722 0.000004226 0.000000947 42 1 0.000000527 -0.000002878 0.000003793 43 1 0.000000715 -0.000004372 -0.000002335 44 1 -0.000000147 0.000001623 0.000006597 45 1 0.000000483 -0.000003084 -0.000002602 46 1 -0.000000283 0.000001653 -0.000000456 47 1 0.000000273 -0.000001838 -0.000002153 48 1 -0.000000505 0.000002918 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006597 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000033 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 67 DE= -1.82D-11 DEPred=-4.67D-11 R= 3.89D-01 Trust test= 3.89D-01 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00189 0.00296 0.00343 0.00517 0.00606 Eigenvalues --- 0.00884 0.00911 0.01181 0.01442 0.01477 Eigenvalues --- 0.01736 0.01873 0.01956 0.02086 0.02102 Eigenvalues --- 0.02146 0.02160 0.02164 0.02194 0.02206 Eigenvalues --- 0.02213 0.02216 0.02227 0.02244 0.02254 Eigenvalues --- 0.02271 0.02279 0.02289 0.02320 0.02476 Eigenvalues --- 0.02514 0.02693 0.02822 0.03343 0.03942 Eigenvalues --- 0.04951 0.05170 0.05286 0.05560 0.05611 Eigenvalues --- 0.05694 0.05995 0.06416 0.06547 0.07068 Eigenvalues --- 0.07642 0.08198 0.08508 0.09318 0.12325 Eigenvalues --- 0.14246 0.15131 0.15623 0.15935 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16026 0.16096 0.16153 0.16390 0.17119 Eigenvalues --- 0.17473 0.19421 0.20559 0.21913 0.22169 Eigenvalues --- 0.22684 0.22879 0.23322 0.23890 0.24128 Eigenvalues --- 0.24245 0.24750 0.24818 0.25015 0.25220 Eigenvalues --- 0.25282 0.25839 0.26182 0.26609 0.27229 Eigenvalues --- 0.28585 0.29166 0.29735 0.30422 0.31956 Eigenvalues --- 0.32308 0.32732 0.33550 0.34510 0.34525 Eigenvalues --- 0.34594 0.34656 0.34850 0.34993 0.35067 Eigenvalues --- 0.35439 0.35488 0.35550 0.35567 0.35639 Eigenvalues --- 0.35715 0.35799 0.36038 0.36059 0.36186 Eigenvalues --- 0.36601 0.40346 0.41465 0.42081 0.42628 Eigenvalues --- 0.42978 0.43566 0.44084 0.45693 0.46312 Eigenvalues --- 0.46626 0.46866 0.47576 0.47783 0.47917 Eigenvalues --- 0.47988 0.48966 0.49922 0.50290 0.51997 Eigenvalues --- 0.52495 0.53555 0.55115 0.56448 0.61266 Eigenvalues --- 0.64595 0.65568 1.28763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.28944974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95298 0.04702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 -0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75744 0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35575 0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 -0.00000 -0.00000 -0.00001 -0.00001 3.03744 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00001 -0.00001 -1.02795 D11 1.05842 -0.00000 -0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00001 -0.00001 3.12153 D13 1.97339 -0.00000 -0.00000 -0.00002 -0.00002 1.97337 D14 -2.22344 -0.00000 -0.00000 -0.00002 -0.00002 -2.22346 D15 -0.16032 -0.00000 -0.00000 -0.00002 -0.00002 -0.16034 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02902 D19 0.11910 -0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 -0.00000 -0.00000 -0.00001 -0.00001 1.25050 D32 -2.98702 -0.00000 -0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 -0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 -0.00000 -0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 -0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00001 -0.00001 -3.07156 D49 0.06359 -0.00000 -0.00000 -0.00001 -0.00001 0.06358 D50 1.14877 -0.00000 -0.00000 -0.00001 -0.00001 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00001 -0.00001 -1.99928 D52 -0.96993 -0.00000 -0.00000 -0.00001 -0.00001 -0.96994 D53 2.16521 -0.00000 -0.00000 -0.00001 -0.00001 2.16520 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 D64 -1.22227 -0.00000 -0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17096 -0.00000 -0.00000 -0.00000 -0.00000 -2.17096 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00000 0.95996 D67 -0.10475 -0.00000 -0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92632 0.00000 -0.00000 0.00001 0.00001 -2.92631 D90 0.21690 0.00000 -0.00000 0.00001 0.00001 0.21691 D91 0.22994 -0.00000 -0.00000 0.00001 0.00001 0.22995 D92 -2.91002 -0.00000 -0.00000 0.00001 0.00001 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 -0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.424184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701261 2.596200 2 9 0 -3.549685 -0.999963 1.766489 3 9 0 -6.991851 -0.956898 -1.399025 4 8 0 -0.814831 0.236528 -1.265607 5 7 0 -2.119246 2.019138 0.700696 6 7 0 1.555788 -1.052665 0.249856 7 7 0 -1.848965 2.725776 -0.421569 8 7 0 -3.658828 3.572149 0.623478 9 7 0 8.633205 0.990223 -1.670507 10 6 0 -1.514161 -0.222350 -0.134558 11 6 0 -0.878708 -1.580825 0.288850 12 6 0 -1.367240 0.817531 1.004063 13 6 0 -2.998764 -0.433025 -0.467693 14 6 0 -0.818960 -2.561847 -0.886513 15 6 0 0.489516 -1.408360 0.897828 16 6 0 -3.943041 -0.806167 0.487316 17 6 0 -3.470914 -0.247428 -1.767011 18 6 0 2.659048 -0.984247 1.074821 19 6 0 -5.286132 -0.988495 0.208121 20 6 0 -4.810068 -0.419741 -2.100284 21 6 0 -3.203857 2.529760 1.300511 22 6 0 2.417616 -1.300343 2.383223 23 6 0 -5.695387 -0.787372 -1.100681 24 6 0 3.954102 -0.573982 0.498416 25 6 0 -2.799306 3.644594 -0.421982 26 6 0 5.152287 -0.726586 1.207330 27 6 0 3.990548 -0.017024 -0.785819 28 6 0 6.357725 -0.323912 0.655568 29 6 0 5.190586 0.387152 -1.349154 30 6 0 6.379793 0.236077 -0.627267 31 6 0 7.625997 0.652868 -1.204340 32 1 0 -1.530183 -1.997607 1.061719 33 1 0 -0.313097 1.081632 1.107604 34 1 0 -1.735291 0.429387 1.952637 35 1 0 -0.160357 -2.178878 -1.666807 36 1 0 -1.815122 -2.714654 -1.308420 37 1 0 -0.436392 -3.527054 -0.546636 38 1 0 -1.012754 1.183326 -1.366068 39 1 0 -2.758119 0.033451 -2.532431 40 1 0 -5.983029 -1.275017 0.985241 41 1 0 -5.163968 -0.273231 -3.113411 42 1 0 -3.613221 2.120646 2.212732 43 1 0 3.102534 -1.307168 3.218084 44 1 0 -2.866918 4.390559 -1.200603 45 1 0 5.152792 -1.174203 2.194881 46 1 0 3.064269 0.097138 -1.336147 47 1 0 7.280724 -0.446860 1.210482 48 1 0 5.210250 0.820044 -2.342842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599870 4.266373 6.292666 0.000000 5 N 5.073745 3.506714 6.083411 2.957286 0.000000 6 N 2.560113 5.326238 8.705751 3.094912 4.810936 7 N 5.960626 4.643401 6.400530 2.824568 1.353465 8 N 7.159256 4.714085 5.975937 4.773188 2.188177 9 N 9.348028 12.813922 15.748249 9.486695 11.058774 10 C 3.851059 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107239 6.372497 2.392319 3.829919 12 C 3.663066 2.940688 6.368648 2.407098 1.449622 13 C 5.014813 2.369915 4.133590 2.419614 2.855133 14 C 3.920864 4.115186 6.398680 2.823940 5.019502 15 C 1.745042 4.151687 7.839018 3.014536 4.311872 16 C 5.234256 1.352246 3.588348 3.734388 3.369586 17 C 6.251327 3.613604 3.610506 2.745979 3.613019 18 C 2.534341 6.247161 9.962957 4.362995 5.656181 19 C 6.542595 2.333214 2.343800 4.864677 4.395185 20 C 7.400050 4.108181 2.353821 4.133920 4.586299 21 C 5.942896 3.577105 5.813190 4.189429 1.340483 22 C 1.715558 6.006603 10.146991 5.111228 5.867961 23 C 7.497710 3.587463 1.341106 4.989529 4.889810 24 C 3.981610 7.622092 11.115790 5.148925 6.606871 25 C 7.097826 5.188871 6.301251 4.032958 2.089257 26 C 4.705625 8.724203 12.422810 6.530658 7.789151 27 C 4.968942 8.020945 11.039586 4.835923 6.609482 28 C 6.079612 9.992395 13.521582 7.446513 8.794939 29 C 6.287202 9.382093 12.256457 6.007887 7.765237 30 C 6.759436 10.288460 13.446921 7.222887 8.785013 31 C 8.190471 11.681334 14.707506 8.451312 10.023254 32 H 2.775271 2.360166 6.080144 3.304472 4.075729 33 H 3.334496 3.904187 7.419201 2.568670 2.075251 34 H 3.346097 2.317266 6.386459 3.352840 2.059632 35 H 4.387976 4.966377 6.945088 2.534459 5.202466 36 H 4.787572 3.924785 5.467763 3.116391 5.151488 37 H 3.827531 4.629182 7.092694 3.850285 5.928582 38 H 5.212914 4.584287 6.350689 0.972467 2.488859 39 H 6.458473 4.491685 4.493316 2.328616 3.847625 40 H 6.949006 2.570441 2.608380 5.836211 5.085395 41 H 8.352869 5.191095 2.597628 4.752813 5.391911 42 H 5.822990 3.152994 5.825050 4.845588 2.128032 43 H 2.452441 6.815683 11.105719 6.150792 6.683453 44 H 8.043871 6.190924 6.756459 4.633709 3.130111 45 H 4.439283 8.714757 12.667112 7.041141 8.081618 46 H 4.898208 7.387447 10.111404 3.882245 5.891659 47 H 6.780241 10.858768 14.518129 8.493295 9.731417 48 H 7.108251 9.845582 12.366874 6.148376 8.026360 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.980023 2.254789 0.000000 9 N 7.612557 10.698031 12.768038 0.000000 10 C 3.203402 2.980925 4.424074 10.334336 0.000000 11 C 2.491434 4.471342 5.864655 10.046186 1.558374 12 C 3.551134 2.430202 3.603352 10.353359 1.548998 13 C 4.652179 3.361873 4.203303 11.780285 1.536037 14 C 3.034534 5.407036 6.926098 10.127946 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546990 16 C 5.509471 4.205455 4.389644 12.885853 2.574302 17 C 5.475755 3.644294 4.509869 12.167613 2.548415 18 C 1.379286 6.027074 7.802564 6.864832 4.411207 19 C 6.842348 5.099650 4.860053 14.184234 3.864217 20 C 6.815268 4.634705 4.967838 13.523842 3.842662 21 C 6.049121 2.199935 1.323611 12.300942 3.533922 22 C 2.314163 6.502323 7.985052 7.766142 4.791676 23 C 7.380641 5.253414 5.111332 14.449675 4.328429 24 C 2.458217 6.738720 8.669645 5.389339 5.515994 25 C 6.440687 1.321883 1.355364 11.802830 4.085029 26 C 3.736026 7.974311 9.821189 4.831787 6.818830 27 C 2.841343 6.461852 8.566284 4.832338 5.546901 28 C 4.873836 8.821030 10.747634 3.509328 7.912091 29 C 4.223940 7.475617 9.609767 3.509784 6.841080 30 C 5.069638 8.599615 10.652120 2.595178 7.922590 31 C 6.470778 9.730600 11.798746 1.159995 9.244075 32 H 3.327951 4.961059 5.978743 10.940139 2.140765 33 H 2.963728 2.720380 4.198925 9.368168 2.164691 34 H 3.990882 3.305023 3.917092 10.997609 2.197736 35 H 2.808399 5.334570 7.110486 9.347189 2.829942 36 H 4.068595 5.512343 6.830474 11.091653 2.771302 37 H 3.275024 6.411621 7.883651 10.194434 3.500352 38 H 3.769386 1.992606 4.082459 9.652694 1.934929 39 H 5.246957 3.539902 4.826325 11.463882 2.713422 40 H 7.577862 5.922495 5.387746 15.027263 4.725764 41 H 7.554747 5.218170 5.569267 13.929834 4.711396 42 H 6.375064 3.227743 2.152829 12.896990 3.924978 43 H 3.356721 7.350446 8.732453 7.730760 5.807832 44 H 7.161902 2.101102 2.150392 12.001497 4.923955 45 H 4.091006 8.430910 10.131229 5.633759 7.126048 46 H 2.472442 5.646774 7.817664 5.649995 4.744250 47 H 5.836497 9.802063 11.669225 3.492063 8.899974 48 H 4.856358 7.560133 9.748521 3.492509 7.154076 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532140 3.910893 3.075523 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166958 3.088394 1.393892 3.837930 4.492073 17 C 3.567078 3.638466 1.394848 3.628316 4.912651 18 C 3.672788 4.411621 5.890164 4.293273 2.217671 19 C 4.447781 4.387820 2.448943 4.860996 5.831817 20 C 4.744646 4.798008 2.438514 4.689435 6.168601 21 C 4.829771 2.528394 3.456401 6.032850 5.414051 22 C 3.915460 4.551111 6.182001 4.770534 2.436316 23 C 5.075506 5.073314 2.792492 5.193666 6.529371 24 C 4.941022 5.523465 7.021081 5.352734 3.585955 25 C 5.612395 3.475155 4.082750 6.531268 6.171757 26 C 6.160051 6.702973 8.326555 6.588486 4.722503 27 C 5.225901 5.710170 7.008904 5.442208 4.126464 28 C 7.353929 7.816612 9.424304 7.674058 5.972486 29 C 6.587285 6.980540 8.277387 6.710088 5.511157 30 C 7.538319 7.938252 9.403750 7.727719 6.302813 31 C 8.919026 9.261883 10.705483 9.041721 7.719918 32 H 1.093368 2.820439 2.635099 2.149375 2.110274 33 H 2.842349 1.091645 3.462449 4.184178 2.624548 34 H 2.746429 1.088995 2.863235 4.224680 3.072410 35 H 2.167554 4.191488 3.541529 1.090542 2.755610 36 H 2.171109 4.245528 2.704378 1.092563 3.447506 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424250 2.713652 3.780721 3.754847 39 H 3.754690 3.880220 2.130412 3.633862 4.938889 40 H 5.160676 5.068000 3.424296 5.641543 6.474509 41 H 5.625712 5.706005 3.422495 5.392210 7.024275 42 H 4.987962 2.864162 3.752795 6.272078 5.569139 43 H 4.950313 5.421726 7.181568 5.813782 3.495954 44 H 6.467525 4.458264 4.880728 7.254567 7.021148 45 H 6.338556 6.920684 8.607352 6.861660 4.845959 46 H 4.582930 5.062985 6.147818 4.727774 3.726462 47 H 8.289247 8.742344 10.415582 8.629916 6.866057 48 H 7.054458 7.380051 8.513183 7.064662 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630570 6.796716 0.000000 19 C 1.383866 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512278 4.146539 6.839067 4.231702 4.779632 22 C 6.655572 7.280650 1.367525 8.010995 8.550831 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900564 7.769792 1.475712 9.254081 9.142631 25 C 4.684467 4.172289 7.311649 5.295927 4.835150 26 C 9.124130 9.134325 2.510018 10.489404 10.501570 27 C 8.073751 7.529226 2.484027 9.380216 8.907348 28 C 10.313421 10.123087 3.780480 11.671387 11.503195 29 C 9.392539 8.694762 3.763652 10.680783 10.061231 30 C 10.435013 9.928204 4.269689 11.759730 11.305436 31 C 11.782748 11.147582 5.704849 13.092448 12.514349 32 H 2.751609 3.851140 4.310073 3.981719 4.821366 33 H 4.138241 4.472317 3.619748 5.461279 5.724283 34 H 2.923684 4.160079 4.698844 4.202642 5.157659 35 H 4.564349 3.834100 4.110074 5.586227 4.990218 36 H 3.375653 3.006519 5.356524 4.162623 3.855305 37 H 4.557288 4.631802 4.321659 5.525750 5.585540 38 H 3.997462 2.872345 4.913088 5.045457 4.186705 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865431 8.647431 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413514 4.633183 7.090597 4.060031 5.146661 43 H 7.572862 8.317719 2.212360 8.918024 9.575064 44 H 5.568939 4.711322 8.037561 6.063936 5.265382 45 H 9.262042 9.535398 2.740325 10.627927 10.875488 46 H 7.296806 6.558429 2.673268 8.561107 7.928194 47 H 11.252777 11.158090 4.654792 12.618398 12.535915 48 H 9.717875 8.765483 4.630822 10.952271 10.099637 21 22 23 24 25 21 C 0.000000 22 C 6.887882 0.000000 23 C 4.793413 8.844295 0.000000 24 C 7.843019 2.537891 9.783419 0.000000 25 C 2.091291 7.716077 5.337625 8.015736 0.000000 26 C 8.968702 3.031559 11.090655 1.400533 9.218986 27 C 7.911911 3.763489 9.721621 1.400282 7.722819 28 C 9.999162 4.411651 12.189204 2.421701 10.037996 29 C 9.059701 4.946478 10.951971 2.422021 8.678073 30 C 10.041099 5.207926 12.127718 2.794161 9.793671 31 C 11.273098 6.619130 13.399415 4.229344 10.874257 32 H 4.832728 4.221098 4.846604 5.693979 5.970466 33 H 3.238948 3.841589 6.110544 4.617483 3.884538 34 H 2.644527 4.519293 5.146418 5.957407 4.136242 35 H 6.343433 4.880627 5.735272 4.918603 6.513559 36 H 6.019883 5.791769 4.337514 6.413352 6.495723 37 H 6.910558 4.657004 5.955657 5.393441 7.551916 38 H 3.704654 5.656256 5.087351 5.588746 3.184479 39 H 4.595833 7.261604 3.369155 7.389784 4.182827 40 H 4.722237 8.516211 2.161390 9.973717 6.026520 41 H 5.584040 9.420635 2.144255 9.811980 5.308933 42 H 1.080325 6.935649 4.875519 8.213664 3.150650 43 H 7.626905 1.079885 9.814548 2.942673 8.520666 44 H 3.135550 8.553156 5.900948 8.605791 1.080411 45 H 9.184379 2.744553 11.344309 2.162202 9.659432 46 H 7.222120 4.025522 8.807348 2.146585 6.913874 47 H 10.899304 5.074798 13.184722 3.404352 11.000543 48 H 9.327076 5.884772 11.093226 3.404991 8.707512 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803830 6.149356 8.073742 7.527824 8.391052 33 H 5.757605 4.828400 6.832258 6.067000 6.965595 34 H 7.023566 6.362676 8.230841 7.672769 8.517503 35 H 6.212407 4.762327 7.163778 5.942896 7.048845 36 H 7.669824 6.423093 8.738897 7.661776 8.736557 37 H 6.492484 5.654673 7.606934 6.901300 7.786402 38 H 6.948227 5.177891 7.789912 6.254247 7.489517 39 H 8.782823 6.971205 9.663832 8.044076 9.336603 40 H 11.151025 10.207421 12.381740 11.535246 12.558781 41 H 11.193724 9.449259 12.122589 10.524520 11.819422 42 H 9.271014 8.448564 10.383659 9.653966 10.558292 43 H 2.929453 4.299335 4.257880 5.300033 5.282874 44 H 9.812796 8.162332 10.524526 8.998484 10.153330 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279984 3.311362 0.000000 34 H 9.881810 2.593474 1.778241 0.000000 35 H 8.298191 3.058453 4.283878 4.731156 0.000000 36 H 10.024260 2.492570 4.743948 4.530548 1.775879 37 H 9.105298 2.474347 4.898133 4.856638 1.774418 38 H 8.656533 4.034875 2.572725 3.479122 3.481585 39 H 10.487010 4.307080 4.508510 4.617226 3.520237 40 H 13.918212 4.511743 6.141409 4.678048 6.461721 41 H 12.964777 5.797377 6.571421 6.157463 5.546195 42 H 11.838530 4.756457 3.632035 2.540596 6.742329 43 H 6.622786 5.156422 4.671941 5.293537 5.938729 44 H 11.138744 6.907505 4.774811 5.187908 7.120415 45 H 4.583627 6.828192 6.012229 7.076430 6.644664 46 H 4.597344 5.589876 4.283427 5.827715 3.960783 47 H 2.675814 8.947572 7.746805 9.088846 8.163845 48 H 2.675812 8.060002 6.517773 8.175835 6.188212 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980122 4.815739 0.000000 39 H 3.152701 4.691588 2.393515 0.000000 40 H 4.970401 6.179280 6.022935 4.948349 0.000000 41 H 4.520321 6.286945 4.733640 2.493933 4.298068 42 H 6.245943 7.042931 4.522036 5.253965 4.318941 43 H 6.830345 5.623613 6.644743 8.319431 9.355966 44 H 7.183450 8.308052 3.708321 4.557411 6.825454 45 H 7.949713 6.655134 7.500150 9.294537 11.201782 46 H 5.631643 5.100268 4.219338 5.944355 9.440618 47 H 9.706811 8.492877 8.836170 10.724666 13.291491 48 H 7.932211 7.349026 6.309662 8.009343 11.864018 41 42 43 44 45 41 H 0.000000 42 H 6.041793 0.000000 43 H 10.463839 7.606708 0.000000 44 H 5.539514 4.166574 9.360729 0.000000 45 H 11.637236 9.364792 2.295252 10.334971 0.000000 46 H 8.426134 7.828027 4.765980 7.323306 4.294927 47 H 13.175605 11.237199 4.714644 11.497330 2.454825 48 H 10.460087 10.014912 6.315964 8.904713 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237990069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816822970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3331 2802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3161. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000523 -0.000003495 -0.000002367 2 9 0.000000389 -0.000002243 -0.000000382 3 9 -0.000000256 0.000002017 0.000000506 4 8 -0.000000174 0.000001598 0.000000687 5 7 0.000000221 -0.000000998 0.000003120 6 7 0.000000155 -0.000000361 -0.000001622 7 7 0.000000054 0.000000565 0.000003761 8 7 0.000000506 -0.000000887 0.000005746 9 7 -0.000000350 0.000001963 -0.000000570 10 6 0.000000047 0.000000147 0.000000115 11 6 0.000000040 -0.000000388 -0.000001793 12 6 0.000000351 -0.000001388 0.000001527 13 6 -0.000000059 0.000000753 0.000000058 14 6 -0.000000252 0.000001113 -0.000003151 15 6 0.000000098 -0.000001258 -0.000001707 16 6 -0.000000064 -0.000000643 0.000000252 17 6 -0.000000461 0.000002420 0.000000522 18 6 0.000000176 -0.000001571 -0.000001826 19 6 0.000000077 -0.000000127 0.000000053 20 6 -0.000000552 0.000002831 0.000000754 21 6 0.000000122 -0.000001275 0.000004296 22 6 0.000000546 -0.000003216 -0.000002151 23 6 -0.000000291 0.000001633 0.000000207 24 6 0.000000138 -0.000000819 -0.000001510 25 6 -0.000000149 0.000000499 0.000005856 26 6 0.000000292 -0.000001754 -0.000002052 27 6 -0.000000163 0.000000931 -0.000000920 28 6 0.000000075 -0.000001072 -0.000001729 29 6 -0.000000261 0.000001550 -0.000000501 30 6 -0.000000065 0.000000691 -0.000001157 31 6 -0.000000359 0.000001261 -0.000000698 32 1 0.000000188 -0.000001365 -0.000002149 33 1 0.000000329 -0.000001470 0.000001641 34 1 0.000000416 -0.000002585 0.000001117 35 1 -0.000000427 0.000002182 -0.000002717 36 1 -0.000000364 0.000001749 -0.000003037 37 1 -0.000000223 0.000000718 -0.000004436 38 1 -0.000000340 0.000001849 0.000001925 39 1 -0.000000571 0.000003340 0.000000788 40 1 0.000000188 -0.000001155 -0.000000184 41 1 -0.000000706 0.000004206 0.000000962 42 1 0.000000598 -0.000002825 0.000003765 43 1 0.000000718 -0.000004352 -0.000002328 44 1 -0.000000129 0.000001585 0.000006559 45 1 0.000000480 -0.000003066 -0.000002608 46 1 -0.000000286 0.000001618 -0.000000467 47 1 0.000000286 -0.000001818 -0.000002134 48 1 -0.000000514 0.000002911 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006559 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000078 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 68 DE= -1.46D-11 DEPred=-7.42D-12 R= 1.96D+00 Trust test= 1.96D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00305 0.00368 0.00474 0.00647 Eigenvalues --- 0.00876 0.00950 0.01166 0.01436 0.01500 Eigenvalues --- 0.01737 0.01874 0.01959 0.02099 0.02102 Eigenvalues --- 0.02148 0.02160 0.02174 0.02196 0.02206 Eigenvalues --- 0.02214 0.02216 0.02233 0.02239 0.02253 Eigenvalues --- 0.02270 0.02279 0.02289 0.02320 0.02467 Eigenvalues --- 0.02512 0.02697 0.02868 0.03326 0.03956 Eigenvalues --- 0.04961 0.05170 0.05276 0.05568 0.05612 Eigenvalues --- 0.05692 0.06004 0.06405 0.06536 0.06960 Eigenvalues --- 0.07712 0.08342 0.08494 0.09310 0.12301 Eigenvalues --- 0.14628 0.15326 0.15654 0.15929 0.15953 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16029 0.16084 0.16147 0.16430 0.17092 Eigenvalues --- 0.17709 0.19489 0.19991 0.21980 0.22231 Eigenvalues --- 0.22852 0.23021 0.23376 0.23931 0.24055 Eigenvalues --- 0.24286 0.24790 0.24864 0.24957 0.25123 Eigenvalues --- 0.25425 0.25854 0.26133 0.26681 0.27302 Eigenvalues --- 0.28547 0.29196 0.29702 0.30565 0.32055 Eigenvalues --- 0.32504 0.32662 0.33548 0.34516 0.34528 Eigenvalues --- 0.34588 0.34638 0.34730 0.34976 0.35101 Eigenvalues --- 0.35430 0.35489 0.35545 0.35584 0.35656 Eigenvalues --- 0.35735 0.35812 0.36040 0.36066 0.36228 Eigenvalues --- 0.36387 0.40345 0.41419 0.42102 0.42644 Eigenvalues --- 0.42956 0.43589 0.44385 0.45898 0.46362 Eigenvalues --- 0.46566 0.46824 0.47528 0.47777 0.47889 Eigenvalues --- 0.48037 0.49141 0.50076 0.50293 0.52032 Eigenvalues --- 0.52501 0.53608 0.55070 0.56461 0.61139 Eigenvalues --- 0.64456 0.65275 1.28660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.16972406D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72136128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64663 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91845 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11332 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00001 0.00001 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 -0.00003 -0.00003 -2.84321 D6 -0.75743 -0.00000 0.00000 -0.00003 -0.00003 -0.75746 D7 1.35576 -0.00000 0.00000 -0.00003 -0.00003 1.35573 D8 3.03744 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00003 0.00003 -1.02792 D11 1.05841 0.00000 0.00000 0.00002 0.00002 1.05843 D12 3.12153 0.00000 0.00000 0.00002 0.00002 3.12156 D13 1.97337 0.00000 0.00000 0.00004 0.00004 1.97341 D14 -2.22346 0.00000 0.00000 0.00004 0.00004 -2.22342 D15 -0.16034 0.00000 0.00000 0.00004 0.00004 -0.16030 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00001 -0.00001 -3.02903 D19 0.11911 -0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00001 -0.00001 -3.13798 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00001 0.00001 -0.92117 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25052 D32 -2.98703 -0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00002 0.00002 -2.99198 D34 -0.82031 0.00000 0.00000 0.00002 0.00002 -0.82029 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93664 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23016 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96118 D42 -2.99824 -0.00000 0.00000 0.00001 0.00001 -2.99823 D43 1.20080 -0.00000 0.00000 0.00001 0.00001 1.20081 D44 -0.90640 -0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88803 0.00000 0.00000 0.00001 0.00001 -0.88802 D46 -2.97218 0.00000 0.00000 0.00001 0.00001 -2.97217 D47 1.20381 0.00000 0.00000 0.00001 0.00001 1.20382 D48 -3.07156 0.00000 0.00000 0.00002 0.00002 -3.07154 D49 0.06358 0.00000 0.00000 0.00002 0.00002 0.06361 D50 1.14876 0.00000 0.00000 0.00002 0.00002 1.14878 D51 -1.99928 0.00000 0.00000 0.00002 0.00002 -1.99926 D52 -0.96994 0.00000 0.00000 0.00002 0.00002 -0.96992 D53 2.16520 0.00000 0.00000 0.00002 0.00002 2.16523 D54 1.11856 -0.00000 0.00000 0.00001 0.00001 1.11857 D55 -0.98382 -0.00000 0.00000 0.00001 0.00001 -0.98381 D56 -3.07150 -0.00000 0.00000 0.00001 0.00001 -3.07150 D57 -1.07254 0.00000 0.00000 0.00001 0.00001 -1.07253 D58 3.10827 0.00000 0.00000 0.00001 0.00001 3.10828 D59 1.02059 0.00000 0.00000 0.00001 0.00001 1.02059 D60 -3.12415 0.00000 0.00000 0.00001 0.00001 -3.12414 D61 1.05666 0.00000 0.00000 0.00001 0.00001 1.05666 D62 -1.03102 0.00000 0.00000 0.00001 0.00001 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.92999 D64 -1.22227 0.00000 0.00000 0.00000 0.00000 -1.22227 D65 -2.17096 -0.00000 0.00000 -0.00000 -0.00000 -2.17096 D66 0.95996 0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10475 0.00000 0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92631 -0.00000 0.00000 -0.00004 -0.00004 -2.92635 D90 0.21691 -0.00000 0.00000 -0.00004 -0.00004 0.21687 D91 0.22995 -0.00000 0.00000 -0.00003 -0.00003 0.22992 D92 -2.91002 -0.00000 0.00000 -0.00003 -0.00003 -2.91005 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.868918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763204 -1.701284 2.596182 2 9 0 -3.549680 -0.999920 1.766495 3 9 0 -6.991861 -0.956876 -1.399003 4 8 0 -0.814834 0.236519 -1.265628 5 7 0 -2.119229 2.019130 0.700694 6 7 0 1.555786 -1.052677 0.249844 7 7 0 -1.848990 2.725756 -0.421588 8 7 0 -3.658797 3.572158 0.623533 9 7 0 8.633202 0.990253 -1.670475 10 6 0 -1.514158 -0.222356 -0.134575 11 6 0 -0.878711 -1.580836 0.288826 12 6 0 -1.367218 0.817522 1.004046 13 6 0 -2.998765 -0.433023 -0.467699 14 6 0 -0.818960 -2.561852 -0.886542 15 6 0 0.489512 -1.408377 0.897810 16 6 0 -3.943042 -0.806141 0.487321 17 6 0 -3.470920 -0.247446 -1.767018 18 6 0 2.659041 -0.984258 1.074814 19 6 0 -5.286134 -0.988461 0.208135 20 6 0 -4.810077 -0.419752 -2.100282 21 6 0 -3.203807 2.529770 1.300555 22 6 0 2.417604 -1.300357 2.383215 23 6 0 -5.695395 -0.787356 -1.100669 24 6 0 3.954096 -0.573985 0.498418 25 6 0 -2.799321 3.644584 -0.421965 26 6 0 5.152274 -0.726548 1.207353 27 6 0 3.990551 -0.017061 -0.785832 28 6 0 6.357712 -0.323865 0.655599 29 6 0 5.190590 0.387122 -1.349160 30 6 0 6.379789 0.236090 -0.627251 31 6 0 7.625993 0.652889 -1.204316 32 1 0 -1.530190 -1.997619 1.061690 33 1 0 -0.313072 1.081621 1.107568 34 1 0 -1.735252 0.429378 1.952626 35 1 0 -0.160347 -2.178883 -1.666828 36 1 0 -1.815120 -2.714648 -1.308458 37 1 0 -0.436403 -3.527064 -0.546666 38 1 0 -1.012775 1.183312 -1.366100 39 1 0 -2.758125 0.033413 -2.532447 40 1 0 -5.983033 -1.274963 0.985262 41 1 0 -5.163979 -0.273258 -3.113411 42 1 0 -3.613134 2.120666 2.212797 43 1 0 3.102517 -1.307183 3.218081 44 1 0 -2.866960 4.390543 -1.200590 45 1 0 5.152773 -1.174136 2.194917 46 1 0 3.064278 0.097069 -1.336177 47 1 0 7.280706 -0.446780 1.210530 48 1 0 5.210260 0.819987 -2.342860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755380 4.676626 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073734 3.506677 6.083410 2.957291 0.000000 6 N 2.560114 5.326237 8.705753 3.094918 4.810925 7 N 5.960636 4.643352 6.400488 2.824568 1.353465 8 N 7.159234 4.714040 5.975962 4.773212 2.188178 9 N 9.348027 12.813905 15.748257 9.486695 11.058743 10 C 3.851057 2.891717 5.669526 1.406734 2.467396 11 C 2.834481 3.107257 6.372495 2.392318 3.829918 12 C 3.663056 2.940675 6.368653 2.407096 1.449622 13 C 5.014804 2.369916 4.133589 2.419615 2.855132 14 C 3.920866 4.115224 6.398692 2.823934 5.019503 15 C 1.745041 4.151689 7.839014 3.014542 4.311866 16 C 5.234245 1.352245 3.588347 3.734389 3.369566 17 C 6.251317 3.613604 3.610506 2.745980 3.613037 18 C 2.534341 6.247150 9.962953 4.363000 5.656162 19 C 6.542581 2.333214 2.343799 4.864677 4.395168 20 C 7.400038 4.108181 2.353821 4.133922 4.586314 21 C 5.942865 3.577072 5.813232 4.189450 1.340483 22 C 1.715557 6.006587 10.146979 5.111233 5.867940 23 C 7.497697 3.587464 1.341106 4.989530 4.889809 24 C 3.981610 7.622080 11.115790 5.148929 6.606848 25 C 7.097824 5.188816 6.301224 4.032972 2.089256 26 C 4.705624 8.724184 12.422808 6.530659 7.789108 27 C 4.968943 8.020939 11.039592 4.835931 6.609481 28 C 6.079611 9.992375 13.521582 7.446513 8.794896 29 C 6.287203 9.382085 12.256465 6.007893 7.765231 30 C 6.759436 10.288445 13.446925 7.222889 8.784986 31 C 8.190470 11.681317 14.707512 8.451312 10.023225 32 H 2.775272 2.360189 6.080132 3.304470 4.075728 33 H 3.334502 3.904181 7.419204 2.568661 2.075252 34 H 3.346067 2.317259 6.386474 3.352838 2.059632 35 H 4.387973 4.966411 6.945114 2.534459 5.202470 36 H 4.787575 3.924835 5.467779 3.116376 5.151488 37 H 3.827535 4.629218 7.092698 3.850282 5.928581 38 H 5.212933 4.584271 6.350666 0.972467 2.488869 39 H 6.458465 4.491685 4.493315 2.328619 3.847656 40 H 6.948994 2.570443 2.608378 5.836212 5.085372 41 H 8.352856 5.191096 2.597630 4.752814 5.391933 42 H 5.822939 3.152978 5.825131 4.845610 2.128031 43 H 2.452440 6.815661 11.105703 6.150796 6.683429 44 H 8.043875 6.190864 6.756410 4.633721 3.130110 45 H 4.439281 8.714734 12.667107 7.041140 8.081563 46 H 4.898210 7.387449 10.111413 3.882259 5.891681 47 H 6.780240 10.858745 14.518127 8.493292 9.731363 48 H 7.108253 9.845579 12.366886 6.148383 8.026368 6 7 8 9 10 6 N 0.000000 7 N 5.130290 0.000000 8 N 6.980016 2.254790 0.000000 9 N 7.612556 10.698039 12.768005 0.000000 10 C 3.203399 2.980915 4.424087 10.334327 0.000000 11 C 2.491434 4.471338 5.864661 10.046185 1.558374 12 C 3.551115 2.430204 3.603352 10.353323 1.548998 13 C 4.652179 3.361844 4.203321 11.780282 1.536038 14 C 3.034534 5.407027 6.926116 10.127950 2.553820 15 C 1.297429 4.929549 6.487636 8.869566 2.546990 16 C 5.509472 4.205409 4.389630 12.885846 2.574303 17 C 5.475755 3.644279 4.509923 12.167620 2.548415 18 C 1.379286 6.027086 7.802542 6.864831 4.411202 19 C 6.842348 5.099600 4.860044 14.184231 3.864217 20 C 6.815269 4.634682 4.967893 13.523853 3.842662 21 C 6.049103 2.199935 1.323611 12.300891 3.533937 22 C 2.314163 6.502333 7.985019 7.766142 4.791670 23 C 7.380643 5.253374 5.111357 14.449680 4.328430 24 C 2.458217 6.738732 8.669620 5.389338 5.515988 25 C 6.440695 1.321883 1.355364 11.802832 4.085029 26 C 3.736029 7.974305 9.821135 4.831786 6.818819 27 C 2.841339 6.461884 8.566290 4.832337 5.546900 28 C 4.873839 8.821025 10.747580 3.509328 7.912080 29 C 4.223937 7.475646 9.609768 3.509784 6.841076 30 C 5.069638 8.599624 10.652090 2.595178 7.922582 31 C 6.470777 9.730609 11.798714 1.159995 9.244066 32 H 3.327951 4.961050 5.978743 10.940139 2.140763 33 H 2.963705 2.720393 4.198921 9.368121 2.164690 34 H 3.990850 3.305024 3.917089 10.997558 2.197737 35 H 2.808395 5.334569 7.110512 9.347189 2.829947 36 H 4.068594 5.512322 6.830496 11.091654 2.771300 37 H 3.275032 6.411615 7.883663 10.194451 3.500352 38 H 3.769406 1.992610 4.082482 9.652709 1.934926 39 H 5.246957 3.539911 4.826400 11.463895 2.713422 40 H 7.577865 5.922440 5.387717 15.027257 4.725766 41 H 7.554748 5.218156 5.569340 13.929850 4.711396 42 H 6.375031 3.227743 2.152829 12.896914 3.924998 43 H 3.356722 7.350456 8.732411 7.730761 5.807825 44 H 7.161919 2.101101 2.150393 12.001520 4.923952 45 H 4.091012 8.430892 10.131156 5.633757 7.126036 46 H 2.472433 5.646829 7.817701 5.649995 4.744255 47 H 5.836501 9.802047 11.669154 3.492062 8.899961 48 H 4.856354 7.560176 9.748544 3.492510 7.154076 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526744 2.528209 0.000000 14 C 1.532140 3.910892 3.075531 0.000000 15 C 1.507526 2.900579 3.870918 2.495299 0.000000 16 C 3.166967 3.088390 1.393893 3.837956 4.492073 17 C 3.567068 3.638477 1.394848 3.628306 4.912646 18 C 3.672787 4.411596 5.890159 4.293275 2.217671 19 C 4.447786 4.387819 2.448942 4.861021 5.831815 20 C 4.744638 4.798018 2.438515 4.689432 6.168596 21 C 4.829777 2.528393 3.456429 6.032869 5.414038 22 C 3.915459 4.551087 6.181992 4.770537 2.436316 23 C 5.075505 5.073320 2.792492 5.193679 6.529368 24 C 4.941022 5.523435 7.021078 5.352737 3.585955 25 C 5.612395 3.475156 4.082738 6.531272 6.171762 26 C 6.160055 6.702929 8.326548 6.588503 4.722506 27 C 5.225896 5.710155 7.008907 5.442196 4.126462 28 C 7.353932 7.816567 9.424297 7.674074 5.972488 29 C 6.587281 6.980521 8.277388 6.710079 5.511155 30 C 7.538318 7.938218 9.403747 7.727723 6.302813 31 C 8.919024 9.261847 10.705480 9.041725 7.719917 32 H 1.093368 2.820444 2.635091 2.149376 2.110275 33 H 2.842351 1.091645 3.462450 4.184172 2.624544 34 H 2.746425 1.088995 2.863245 4.224680 3.072385 35 H 2.167554 4.191485 3.541547 1.090542 2.755606 36 H 2.171108 4.245529 2.704387 1.092563 3.447505 37 H 2.163675 4.706012 4.018087 1.092474 2.726291 38 H 3.224479 2.424257 2.713636 3.780713 3.754864 39 H 3.754674 3.880236 2.130412 3.633836 4.938883 40 H 5.160686 5.067997 3.424297 5.641576 6.474510 41 H 5.625700 5.706018 3.422495 5.392198 7.024269 42 H 4.987970 2.864159 3.752843 6.272104 5.569115 43 H 4.950312 5.421702 7.181557 5.813786 3.495953 44 H 6.467524 4.458265 4.880706 7.254566 7.021158 45 H 6.338563 6.920633 8.607343 6.861687 4.845964 46 H 4.582920 5.062988 6.147825 4.727745 3.726458 47 H 8.289252 8.742293 10.415573 8.629938 6.866060 48 H 7.054452 7.380041 8.513188 7.064644 6.144348 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630563 6.796714 0.000000 19 C 1.383865 2.783045 7.992306 0.000000 20 C 2.756218 1.390718 8.135578 2.424634 0.000000 21 C 3.512281 4.146599 6.839031 4.231715 4.779694 22 C 6.655560 7.280643 1.367525 8.010982 8.550823 23 C 2.364912 2.384075 8.635282 1.385968 1.384971 24 C 7.900558 7.769793 1.475712 9.254075 9.142634 25 C 4.684427 4.172302 7.311651 5.295882 4.835154 26 C 9.124119 9.134325 2.510018 10.489395 10.501572 27 C 8.073751 7.529233 2.484027 9.380217 8.907356 28 C 10.313411 10.123088 3.780480 11.671378 11.503199 29 C 9.392538 8.694771 3.763652 10.680784 10.061241 30 C 10.435006 9.928209 4.269689 11.759726 11.305444 31 C 11.782741 11.147588 5.704849 13.092444 12.514358 32 H 2.751613 3.851121 4.310073 3.981717 4.821347 33 H 4.138240 4.472322 3.619722 5.461278 5.724288 34 H 2.923689 4.160094 4.698801 4.202651 5.157677 35 H 4.564379 3.834107 4.110071 5.586259 4.990231 36 H 3.375689 3.006499 5.356524 4.162658 3.855295 37 H 4.557309 4.631786 4.321670 5.525769 5.585529 38 H 3.997444 2.872330 4.913110 5.045435 4.186687 39 H 3.350802 1.082976 6.587388 3.865985 2.145374 40 H 2.151581 3.865430 8.647425 1.082440 3.409955 41 H 3.839261 2.163305 8.902044 3.399869 1.083115 42 H 3.413547 4.633261 7.090539 4.060082 5.146751 43 H 7.572845 8.317711 2.212361 8.918005 9.575054 44 H 5.568889 4.711322 8.037577 6.063877 5.265368 45 H 9.262027 9.535395 2.740326 10.627914 10.875487 46 H 7.296812 6.558439 2.673268 8.561113 7.928205 47 H 11.252764 11.158090 4.654792 12.618387 12.535918 48 H 9.717878 8.765494 4.630823 10.952276 10.099651 21 22 23 24 25 21 C 0.000000 22 C 6.887836 0.000000 23 C 4.793455 8.844284 0.000000 24 C 7.842978 2.537891 9.783419 0.000000 25 C 2.091290 7.716073 5.337600 8.015739 0.000000 26 C 8.968633 3.031556 11.090653 1.400534 9.218966 27 C 7.911899 3.763492 9.721626 1.400282 7.722850 28 C 9.999092 4.411650 12.189203 2.421701 10.037978 29 C 9.059682 4.946481 10.951978 2.422021 8.678101 30 C 10.041052 5.207926 12.127721 2.794161 9.793674 31 C 11.273049 6.619130 13.399419 4.229344 10.874258 32 H 4.832732 4.221099 4.846593 5.693980 5.970459 33 H 3.238939 3.841574 6.110547 4.617448 3.884544 34 H 2.644523 4.519248 5.146434 5.957360 4.136240 35 H 6.343455 4.880624 5.735297 4.918601 6.513573 36 H 6.019911 5.791772 4.337529 6.413353 6.495719 37 H 6.910571 4.657014 5.955662 5.393456 7.551918 38 H 3.704675 5.656277 5.087329 5.588768 3.184494 39 H 4.595904 7.261601 3.369154 7.389790 4.182868 40 H 4.722234 8.516197 2.161390 9.973711 6.026462 41 H 5.584114 9.420628 2.144255 9.811985 5.308952 42 H 1.080325 6.935578 4.875598 8.213600 3.150649 43 H 7.626850 1.079885 9.814533 2.942675 8.520658 44 H 3.135549 8.553165 5.900905 8.605810 1.080411 45 H 9.184293 2.744547 11.344304 2.162202 9.659396 46 H 7.222138 4.025527 8.807357 2.146584 6.913932 47 H 10.899219 5.074796 13.184719 3.404353 11.000511 48 H 9.327077 5.884775 11.093236 3.404991 8.707559 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720269 2.453950 2.454139 1.435183 32 H 6.803835 6.149352 8.073746 7.527821 8.391052 33 H 5.757555 4.828378 6.832205 6.066972 6.965552 34 H 7.023504 6.362647 8.230779 7.672735 8.517454 35 H 6.212418 4.762309 7.163788 5.942880 7.048844 36 H 7.669839 6.423078 8.738910 7.661763 8.736557 37 H 6.492518 5.654666 7.606966 6.901297 7.786418 38 H 6.948241 5.177921 7.789924 6.254274 7.489534 39 H 8.782828 6.971215 9.663839 8.044088 9.336612 40 H 11.151015 10.207422 12.381730 11.535246 12.558776 41 H 11.193728 9.449269 12.122597 10.524533 11.819434 42 H 9.270918 8.448531 10.383563 9.653926 10.558220 43 H 2.929448 4.299341 4.257878 5.300039 5.282876 44 H 9.812794 8.162380 10.524526 8.998531 10.153352 45 H 1.084259 3.402124 2.131746 3.872911 3.385105 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146743 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279938 3.311374 0.000000 34 H 9.881758 2.593478 1.778241 0.000000 35 H 8.298190 3.058454 4.283863 4.731152 0.000000 36 H 10.024259 2.492573 4.743943 4.530557 1.775879 37 H 9.105314 2.474345 4.898130 4.856634 1.774419 38 H 8.656549 4.034874 2.572733 3.479128 3.481584 39 H 10.487021 4.307057 4.508518 4.617243 3.520227 40 H 13.918206 4.511749 6.141408 4.678056 6.461758 41 H 12.964790 5.797354 6.571427 6.157483 5.546201 42 H 11.838455 4.756466 3.632018 2.540588 6.742355 43 H 6.622787 5.156423 4.671926 5.293489 5.938727 44 H 11.138767 6.907495 4.774820 5.187906 7.120428 45 H 4.583626 6.828201 6.012174 7.076358 6.644685 46 H 4.597344 5.589868 4.283425 5.827705 3.960744 47 H 2.675813 8.947578 7.746746 9.088776 8.163862 48 H 2.675812 8.059996 6.517753 8.175813 6.188187 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980097 4.815736 0.000000 39 H 3.152657 4.691558 2.393508 0.000000 40 H 4.970447 6.179309 6.022913 4.948348 0.000000 41 H 4.520299 6.286924 4.733624 2.493932 4.298067 42 H 6.245987 7.042947 4.522057 5.254046 4.318976 43 H 6.830349 5.623624 6.644764 8.319428 9.355946 44 H 7.183436 8.308052 3.708332 4.557442 6.825381 45 H 7.949739 6.655182 7.500159 9.294539 11.201768 46 H 5.631612 5.100239 4.219382 5.944367 9.440624 47 H 9.706832 8.492918 8.836178 10.724672 13.291478 48 H 7.932188 7.349012 6.309693 8.009358 11.864022 41 42 43 44 45 41 H 0.000000 42 H 6.041894 0.000000 43 H 10.463830 7.606623 0.000000 44 H 5.539515 4.166573 9.360736 0.000000 45 H 11.637238 9.364677 2.295238 10.334952 0.000000 46 H 8.426145 7.828027 4.765988 7.323380 4.294927 47 H 13.175612 11.237085 4.714639 11.497318 2.454825 48 H 10.460104 10.014892 6.315971 8.904782 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627174 0.0596611 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9245587233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8824420232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000002 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3178 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1295 818. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000428 -0.000003321 -0.000002394 2 9 0.000000356 -0.000002297 -0.000000311 3 9 -0.000000745 0.000001998 0.000000303 4 8 -0.000000479 0.000001785 0.000000347 5 7 -0.000000243 -0.000000738 0.000003733 6 7 -0.000000310 -0.000000605 -0.000001313 7 7 -0.000000056 0.000000590 0.000004256 8 7 0.000000426 -0.000000872 0.000005287 9 7 -0.000000690 0.000001794 -0.000000454 10 6 -0.000000117 0.000000076 0.000000620 11 6 0.000000136 -0.000000386 -0.000001769 12 6 0.000000273 -0.000001319 0.000001146 13 6 -0.000000274 0.000000520 0.000000413 14 6 -0.000000354 0.000001203 -0.000003031 15 6 0.000000378 -0.000001146 -0.000002037 16 6 0.000000802 -0.000000368 -0.000000266 17 6 -0.000000490 0.000002492 0.000000464 18 6 0.000000457 -0.000001209 -0.000001533 19 6 -0.000000691 -0.000000179 -0.000000522 20 6 -0.000000351 0.000002867 0.000000568 21 6 0.000000769 -0.000002168 0.000004172 22 6 0.000000638 -0.000003446 -0.000002243 23 6 0.000000310 0.000001468 0.000001133 24 6 0.000000097 -0.000000946 -0.000001669 25 6 0.000000074 0.000000887 0.000005484 26 6 0.000000237 -0.000001609 -0.000002219 27 6 -0.000000201 0.000000869 -0.000000729 28 6 -0.000000077 -0.000001114 -0.000001974 29 6 -0.000000202 0.000001541 -0.000000373 30 6 -0.000000194 0.000000561 -0.000000952 31 6 0.000000298 0.000001572 -0.000001005 32 1 0.000000254 -0.000001557 -0.000002067 33 1 0.000000306 -0.000001439 0.000001613 34 1 0.000000405 -0.000002484 0.000001023 35 1 -0.000000485 0.000002143 -0.000002655 36 1 -0.000000437 0.000001710 -0.000003098 37 1 -0.000000184 0.000000657 -0.000004495 38 1 -0.000000084 0.000001880 0.000001880 39 1 -0.000000519 0.000003430 0.000000868 40 1 0.000000338 -0.000001179 -0.000000109 41 1 -0.000000742 0.000004235 0.000000966 42 1 0.000000409 -0.000002819 0.000003811 43 1 0.000000771 -0.000004389 -0.000002354 44 1 -0.000000199 0.000001683 0.000006585 45 1 0.000000482 -0.000003163 -0.000002488 46 1 -0.000000305 0.000001696 -0.000000470 47 1 0.000000293 -0.000001869 -0.000002130 48 1 -0.000000511 0.000002968 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006585 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000136 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 69 DE= 7.14D-11 DEPred=-3.87D-11 R=-1.85D+00 Trust test=-1.85D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00314 0.00359 0.00490 0.00602 Eigenvalues --- 0.00873 0.00954 0.01170 0.01442 0.01501 Eigenvalues --- 0.01737 0.01870 0.01960 0.02100 0.02103 Eigenvalues --- 0.02148 0.02160 0.02177 0.02196 0.02206 Eigenvalues --- 0.02212 0.02216 0.02231 0.02239 0.02253 Eigenvalues --- 0.02269 0.02278 0.02289 0.02319 0.02469 Eigenvalues --- 0.02513 0.02698 0.02942 0.03366 0.03945 Eigenvalues --- 0.04952 0.05179 0.05285 0.05567 0.05612 Eigenvalues --- 0.05693 0.06016 0.06440 0.06549 0.07013 Eigenvalues --- 0.07672 0.08335 0.08500 0.09319 0.12323 Eigenvalues --- 0.14541 0.15245 0.15574 0.15930 0.15958 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16028 0.16089 0.16153 0.16436 0.17097 Eigenvalues --- 0.17657 0.19481 0.20196 0.21956 0.22240 Eigenvalues --- 0.22827 0.23015 0.23339 0.23931 0.24007 Eigenvalues --- 0.24272 0.24756 0.24812 0.24975 0.25134 Eigenvalues --- 0.25354 0.25857 0.26133 0.26612 0.27332 Eigenvalues --- 0.28517 0.29261 0.29742 0.30383 0.32029 Eigenvalues --- 0.32484 0.32648 0.33786 0.34512 0.34526 Eigenvalues --- 0.34597 0.34655 0.34812 0.34993 0.35085 Eigenvalues --- 0.35423 0.35489 0.35544 0.35582 0.35649 Eigenvalues --- 0.35728 0.35804 0.36034 0.36063 0.36225 Eigenvalues --- 0.36600 0.40369 0.41392 0.42103 0.42628 Eigenvalues --- 0.42986 0.43582 0.44237 0.45847 0.46380 Eigenvalues --- 0.46589 0.46844 0.47516 0.47769 0.47891 Eigenvalues --- 0.48013 0.49144 0.50000 0.50304 0.51960 Eigenvalues --- 0.52479 0.53581 0.55118 0.56447 0.61194 Eigenvalues --- 0.64332 0.65779 1.28551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.50412624D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41753 0.58247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64663 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91845 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00001 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84321 -0.00000 0.00002 0.00000 0.00002 -2.84319 D6 -0.75746 0.00000 0.00002 0.00000 0.00002 -0.75744 D7 1.35573 0.00000 0.00002 0.00000 0.00002 1.35575 D8 3.03744 0.00000 -0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 -0.00000 0.00000 0.00983 D10 -1.02792 -0.00000 -0.00002 0.00000 -0.00001 -1.02793 D11 1.05843 -0.00000 -0.00001 0.00000 -0.00001 1.05842 D12 3.12156 -0.00000 -0.00001 0.00000 -0.00001 3.12155 D13 1.97341 -0.00000 -0.00002 0.00001 -0.00001 1.97339 D14 -2.22342 -0.00000 -0.00002 0.00001 -0.00001 -2.22344 D15 -0.16030 -0.00000 -0.00002 0.00001 -0.00001 -0.16031 D16 -0.01599 0.00000 -0.00000 0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00001 -0.00001 0.00000 -3.02903 D19 0.11910 -0.00000 0.00001 -0.00001 0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00001 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D25 3.13553 0.00000 -0.00000 0.00000 -0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92117 -0.00000 -0.00001 0.00000 -0.00000 -0.92118 D31 1.25052 -0.00000 -0.00001 0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 -0.00001 0.00000 -0.00000 -2.98702 D33 -2.99198 -0.00000 -0.00001 0.00000 -0.00001 -2.99199 D34 -0.82029 -0.00000 -0.00001 0.00000 -0.00001 -0.82030 D35 1.22536 -0.00000 -0.00001 0.00000 -0.00001 1.22536 D36 1.17485 -0.00000 -0.00001 0.00000 -0.00000 1.17485 D37 -2.93664 -0.00000 -0.00001 0.00000 -0.00000 -2.93665 D38 -0.89099 0.00000 -0.00001 0.00000 -0.00000 -0.89099 D39 1.23016 -0.00000 -0.00001 -0.00000 -0.00001 1.23015 D40 -0.85399 -0.00000 -0.00001 -0.00000 -0.00001 -0.85400 D41 -2.96118 -0.00000 -0.00001 -0.00000 -0.00001 -2.96119 D42 -2.99823 0.00000 -0.00001 -0.00000 -0.00001 -2.99824 D43 1.20081 0.00000 -0.00001 -0.00000 -0.00001 1.20080 D44 -0.90639 -0.00000 -0.00001 -0.00000 -0.00001 -0.90640 D45 -0.88802 -0.00000 -0.00001 -0.00000 -0.00001 -0.88803 D46 -2.97217 -0.00000 -0.00001 -0.00000 -0.00001 -2.97218 D47 1.20382 -0.00000 -0.00001 -0.00000 -0.00001 1.20381 D48 -3.07154 -0.00000 -0.00001 0.00000 -0.00001 -3.07155 D49 0.06361 -0.00000 -0.00001 -0.00000 -0.00001 0.06359 D50 1.14878 0.00000 -0.00001 0.00000 -0.00001 1.14877 D51 -1.99926 0.00000 -0.00001 -0.00000 -0.00001 -1.99928 D52 -0.96992 -0.00000 -0.00001 0.00000 -0.00001 -0.96993 D53 2.16523 -0.00000 -0.00001 -0.00000 -0.00001 2.16521 D54 1.11857 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00001 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00001 -1.07254 D58 3.10828 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00001 1.02059 D60 -3.12414 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00000 0.00001 1.93000 D64 -1.22227 0.00000 -0.00000 0.00000 0.00000 -1.22227 D65 -2.17096 0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 0.00000 0.00000 0.95997 D67 -0.10475 -0.00000 0.00000 0.00000 0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 0.00000 -0.00000 3.02617 D69 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92635 0.00000 0.00002 0.00001 0.00003 -2.92632 D90 0.21687 0.00000 0.00002 0.00001 0.00003 0.21690 D91 0.22992 0.00000 0.00002 0.00001 0.00003 0.22994 D92 -2.91005 0.00000 0.00002 0.00001 0.00003 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.576518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763209 -1.701277 2.596190 2 9 0 -3.549680 -0.999942 1.766494 3 9 0 -6.991859 -0.956887 -1.399004 4 8 0 -0.814835 0.236518 -1.265622 5 7 0 -2.119235 2.019134 0.700686 6 7 0 1.555786 -1.052671 0.249850 7 7 0 -1.848975 2.725762 -0.421590 8 7 0 -3.658803 3.572161 0.623496 9 7 0 8.633202 0.990250 -1.670484 10 6 0 -1.514160 -0.222356 -0.134569 11 6 0 -0.878710 -1.580832 0.288838 12 6 0 -1.367228 0.817527 1.004049 13 6 0 -2.998766 -0.433027 -0.467695 14 6 0 -0.818961 -2.561853 -0.886527 15 6 0 0.489513 -1.408370 0.897819 16 6 0 -3.943041 -0.806155 0.487322 17 6 0 -3.470921 -0.247441 -1.767013 18 6 0 2.659044 -0.984255 1.074818 19 6 0 -5.286133 -0.988478 0.208135 20 6 0 -4.810077 -0.419750 -2.100278 21 6 0 -3.203825 2.529772 1.300526 22 6 0 2.417610 -1.300356 2.383219 23 6 0 -5.695394 -0.787365 -1.100668 24 6 0 3.954098 -0.573984 0.498418 25 6 0 -2.799306 3.644589 -0.421985 26 6 0 5.152281 -0.726582 1.207337 27 6 0 3.990546 -0.017025 -0.785816 28 6 0 6.357719 -0.323901 0.655580 29 6 0 5.190586 0.387157 -1.349146 30 6 0 6.379790 0.236089 -0.627254 31 6 0 7.625994 0.652888 -1.204321 32 1 0 -1.530187 -1.997615 1.061705 33 1 0 -0.313083 1.081626 1.107580 34 1 0 -1.735272 0.429386 1.952627 35 1 0 -0.160354 -2.178884 -1.666818 36 1 0 -1.815122 -2.714656 -1.308437 37 1 0 -0.436398 -3.527062 -0.546650 38 1 0 -1.012764 1.183313 -1.366089 39 1 0 -2.758127 0.033427 -2.532439 40 1 0 -5.983029 -1.274988 0.985260 41 1 0 -5.163981 -0.273248 -3.113405 42 1 0 -3.613171 2.120668 2.212760 43 1 0 3.102526 -1.307182 3.218082 44 1 0 -2.866931 4.390550 -1.200610 45 1 0 5.152785 -1.174198 2.194888 46 1 0 3.064270 0.097132 -1.336149 47 1 0 7.280717 -0.446843 1.210498 48 1 0 5.210251 0.820050 -2.342834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755386 4.676627 0.000000 4 O 4.599877 4.266373 6.292666 0.000000 5 N 5.073744 3.506699 6.083409 2.957288 0.000000 6 N 2.560113 5.326234 8.705753 3.094916 4.810927 7 N 5.960636 4.643380 6.400508 2.824566 1.353465 8 N 7.159250 4.714072 5.975956 4.773200 2.188177 9 N 9.348027 12.813910 15.748256 9.486697 11.058750 10 C 3.851060 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107247 6.372497 2.392318 3.829919 12 C 3.663066 2.940682 6.368649 2.407097 1.449622 13 C 5.014809 2.369916 4.133590 2.419614 2.855132 14 C 3.920864 4.115205 6.398689 2.823935 5.019502 15 C 1.745041 4.151685 7.839016 3.014541 4.311869 16 C 5.234249 1.352246 3.588348 3.734388 3.369577 17 C 6.251323 3.613604 3.610506 2.745979 3.613025 18 C 2.534341 6.247152 9.962955 4.363001 5.656171 19 C 6.542586 2.333214 2.343799 4.864677 4.395177 20 C 7.400044 4.108181 2.353821 4.133921 4.586304 21 C 5.942886 3.577097 5.813214 4.189440 1.340483 22 C 1.715558 6.006592 10.146985 5.111235 5.867955 23 C 7.497702 3.587464 1.341106 4.989529 4.889808 24 C 3.981610 7.622083 11.115791 5.148929 6.606856 25 C 7.097830 5.188851 6.301242 4.032965 2.089257 26 C 4.705624 8.724191 12.422810 6.530663 7.789133 27 C 4.968942 8.020937 11.039592 4.835926 6.609468 28 C 6.079611 9.992383 13.521584 7.446517 8.794919 29 C 6.287202 9.382084 12.256464 6.007890 7.765220 30 C 6.759436 10.288449 13.446926 7.222890 8.784993 31 C 8.190470 11.681322 14.707512 8.451314 10.023232 32 H 2.775270 2.360176 6.080138 3.304471 4.075731 33 H 3.334504 3.904183 7.419201 2.568667 2.075251 34 H 3.346088 2.317261 6.386462 3.352839 2.059632 35 H 4.387974 4.966393 6.945104 2.534456 5.202465 36 H 4.787572 3.924811 5.467775 3.116382 5.151488 37 H 3.827531 4.629201 7.092700 3.850282 5.928582 38 H 5.212927 4.584280 6.350679 0.972467 2.488862 39 H 6.458471 4.491685 4.493316 2.328617 3.847637 40 H 6.948996 2.570441 2.608380 5.836211 5.085384 41 H 8.352864 5.191096 2.597629 4.752813 5.391918 42 H 5.822971 3.152996 5.825094 4.845601 2.128032 43 H 2.452441 6.815669 11.105711 6.150799 6.683446 44 H 8.043878 6.190901 6.756440 4.633715 3.130110 45 H 4.439283 8.714744 12.667110 7.041145 8.081601 46 H 4.898209 7.387442 10.111412 3.882248 5.891648 47 H 6.780240 10.858754 14.518130 8.493298 9.731395 48 H 7.108251 9.845574 12.366884 6.148378 8.026343 6 7 8 9 10 6 N 0.000000 7 N 5.130281 0.000000 8 N 6.980016 2.254789 0.000000 9 N 7.612557 10.698026 12.768006 0.000000 10 C 3.203400 2.980919 4.424083 10.334331 0.000000 11 C 2.491434 4.471339 5.864661 10.046187 1.558374 12 C 3.551122 2.430203 3.603352 10.353335 1.548998 13 C 4.652180 3.361858 4.203317 11.780284 1.536037 14 C 3.034536 5.407030 6.926110 10.127952 2.553819 15 C 1.297429 4.929545 6.487639 8.869567 2.546990 16 C 5.509470 4.205434 4.389645 12.885848 2.574303 17 C 5.475757 3.644284 4.509899 12.167620 2.548415 18 C 1.379286 6.027080 7.802551 6.864831 4.411205 19 C 6.842348 5.099626 4.860057 14.184233 3.864217 20 C 6.815270 4.634692 4.967870 13.523852 3.842662 21 C 6.049109 2.199935 1.323611 12.300904 3.533932 22 C 2.314163 6.502332 7.985038 7.766142 4.791675 23 C 7.380643 5.253394 5.111351 14.449680 4.328429 24 C 2.458217 6.738723 8.669626 5.389338 5.515991 25 C 6.440687 1.321883 1.355364 11.802818 4.085031 26 C 3.736026 7.974313 9.821164 4.831787 6.818826 27 C 2.841343 6.461853 8.566269 4.832338 5.546898 28 C 4.873836 8.821029 10.747606 3.509328 7.912087 29 C 4.223939 7.475616 9.609747 3.509784 6.841075 30 C 5.069638 8.599613 10.652094 2.595178 7.922585 31 C 6.470778 9.730597 11.798717 1.159995 9.244070 32 H 3.327951 4.961056 5.978748 10.940140 2.140765 33 H 2.963714 2.720387 4.198921 9.368138 2.164691 34 H 3.990865 3.305023 3.917090 10.997579 2.197736 35 H 2.808400 5.334565 7.110499 9.347195 2.829943 36 H 4.068597 5.512331 6.830490 11.091658 2.771301 37 H 3.275029 6.411616 7.883661 10.194447 3.500352 38 H 3.769395 1.992605 4.082470 9.652698 1.934928 39 H 5.246960 3.539902 4.826363 11.463893 2.713422 40 H 7.577862 5.922469 5.387742 15.027258 4.725764 41 H 7.554751 5.218160 5.569306 13.929849 4.711396 42 H 6.375046 3.227743 2.152829 12.896940 3.924992 43 H 3.356721 7.350456 8.732435 7.730759 5.807831 44 H 7.161908 2.101101 2.150392 12.001494 4.923955 45 H 4.091007 8.430912 10.131203 5.633759 7.126045 46 H 2.472441 5.646776 7.817655 5.649995 4.744247 47 H 5.836498 9.802061 11.669193 3.492063 8.899969 48 H 4.856358 7.560131 9.748504 3.492509 7.154072 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532141 3.910892 3.075528 0.000000 15 C 1.507526 2.900584 3.870919 2.495299 0.000000 16 C 3.166962 3.088391 1.393893 3.837944 4.492072 17 C 3.567074 3.638470 1.394848 3.628313 4.912650 18 C 3.672788 4.411608 5.890162 4.293275 2.217671 19 C 4.447783 4.387818 2.448943 4.861010 5.831815 20 C 4.744643 4.798011 2.438515 4.689436 6.168599 21 C 4.829777 2.528394 3.456419 6.032862 5.414045 22 C 3.915460 4.551103 6.181998 4.770535 2.436316 23 C 5.075506 5.073315 2.792492 5.193675 6.529370 24 C 4.941023 5.523448 7.021080 5.352737 3.585955 25 C 5.612396 3.475155 4.082748 6.531271 6.171760 26 C 6.160052 6.702954 8.326552 6.588491 4.722504 27 C 5.225900 5.710152 7.008905 5.442211 4.126464 28 C 7.353929 7.816591 9.424302 7.674064 5.972486 29 C 6.587285 6.980520 8.277387 6.710092 5.511157 30 C 7.538319 7.938231 9.403749 7.727725 6.302813 31 C 8.919026 9.261860 10.705482 9.041727 7.719918 32 H 1.093368 2.820443 2.635095 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184174 2.624546 34 H 2.746428 1.088995 2.863238 4.224681 3.072399 35 H 2.167554 4.191485 3.541538 1.090542 2.755609 36 H 2.171109 4.245529 2.704384 1.092563 3.447506 37 H 2.163675 4.706013 4.018087 1.092474 2.726290 38 H 3.224478 2.424252 2.713646 3.780716 3.754856 39 H 3.754683 3.880226 2.130412 3.633851 4.938888 40 H 5.160680 5.067997 3.424297 5.641561 6.474507 41 H 5.625707 5.706010 3.422495 5.392207 7.024273 42 H 4.987971 2.864161 3.752824 6.272096 5.569129 43 H 4.950312 5.421719 7.181564 5.813783 3.495954 44 H 6.467526 4.458265 4.880721 7.254567 7.021153 45 H 6.338557 6.920667 8.607349 6.861665 4.845959 46 H 4.582929 5.062970 6.147819 4.727774 3.726462 47 H 8.289248 8.742323 10.415579 8.629923 6.866058 48 H 7.054458 7.380031 8.513184 7.064665 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630565 6.796717 0.000000 19 C 1.383866 2.783045 7.992308 0.000000 20 C 2.756218 1.390718 8.135581 2.424634 0.000000 21 C 3.512286 4.146570 6.839047 4.231715 4.779664 22 C 6.655565 7.280649 1.367525 8.010987 8.550829 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900559 7.769795 1.475712 9.254077 9.142635 25 C 4.684452 4.172297 7.311649 5.295911 4.835155 26 C 9.124124 9.134328 2.510018 10.489399 10.501574 27 C 8.073749 7.529232 2.484027 9.380216 8.907355 28 C 10.313415 10.123091 3.780479 11.671382 11.503200 29 C 9.392537 8.694770 3.763652 10.680783 10.061240 30 C 10.435008 9.928210 4.269689 11.759728 11.305444 31 C 11.782743 11.147589 5.704849 13.092446 12.514358 32 H 2.751610 3.851130 4.310073 3.981717 4.821356 33 H 4.138240 4.472319 3.619734 5.461278 5.724285 34 H 2.923683 4.160083 4.698823 4.202643 5.157664 35 H 4.564364 3.834105 4.110074 5.586244 4.990227 36 H 3.375672 3.006512 5.356525 4.162643 3.855303 37 H 4.557300 4.631796 4.321665 5.525762 5.585537 38 H 3.997454 2.872339 4.913100 5.045448 4.186697 39 H 3.350802 1.082976 6.587391 3.865986 2.145375 40 H 2.151581 3.865431 8.647426 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413538 4.633224 7.090567 4.060063 5.146707 43 H 7.572852 8.317718 2.212360 8.918013 9.575060 44 H 5.568920 4.711324 8.037568 6.063913 5.265378 45 H 9.262034 9.535399 2.740325 10.627920 10.875489 46 H 7.296806 6.558437 2.673269 8.561109 7.928203 47 H 11.252770 11.158094 4.654791 12.618392 12.535920 48 H 9.717874 8.765492 4.630823 10.952273 10.099649 21 22 23 24 25 21 C 0.000000 22 C 6.887862 0.000000 23 C 4.793437 8.844289 0.000000 24 C 7.842994 2.537891 9.783420 0.000000 25 C 2.091290 7.716079 5.337617 8.015733 0.000000 26 C 8.968670 3.031558 11.090655 1.400533 9.218979 27 C 7.911889 3.763489 9.721625 1.400282 7.722817 28 C 9.999127 4.411650 12.189205 2.421700 10.037987 29 C 9.059674 4.946478 10.951976 2.422021 8.678068 30 C 10.041066 5.207925 12.127722 2.794161 9.793662 31 C 11.273063 6.619129 13.399419 4.229344 10.874246 32 H 4.832736 4.221098 4.846598 5.693980 5.970466 33 H 3.238942 3.841585 6.110544 4.617463 3.884541 34 H 2.644525 4.519274 5.146422 5.957382 4.136241 35 H 6.343444 4.880626 5.735286 4.918604 6.513564 36 H 6.019901 5.791770 4.337525 6.413354 6.495723 37 H 6.910569 4.657007 5.955662 5.393449 7.551918 38 H 3.704664 5.656270 5.087341 5.588757 3.184485 39 H 4.595868 7.261606 3.369154 7.389791 4.182846 40 H 4.722242 8.516201 2.161390 9.973712 6.026498 41 H 5.584077 9.420634 2.144255 9.811986 5.308943 42 H 1.080325 6.935617 4.875562 8.213628 3.150650 43 H 7.626881 1.079885 9.814540 2.942673 8.520666 44 H 3.135550 8.553164 5.900932 8.605796 1.080411 45 H 9.184346 2.744552 11.344307 2.162202 9.659425 46 H 7.222105 4.025523 8.807354 2.146585 6.913876 47 H 10.899265 5.074797 13.184722 3.404352 11.000532 48 H 9.327052 5.884772 11.093234 3.404991 8.707508 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803831 6.149355 8.073742 7.527824 8.391052 33 H 5.757584 4.828376 6.832233 6.066973 6.965568 34 H 7.023539 6.362652 8.230812 7.672743 8.517475 35 H 6.212410 4.762329 7.163782 5.942898 7.048849 36 H 7.669829 6.423094 8.738902 7.661778 8.736561 37 H 6.492495 5.654679 7.606945 6.901308 7.786413 38 H 6.948237 5.177900 7.789920 6.254254 7.489524 39 H 8.782829 6.971214 9.663840 8.044087 9.336613 40 H 11.151018 10.207419 12.381734 11.535244 12.558777 41 H 11.193730 9.449269 12.122598 10.524533 11.819434 42 H 9.270969 8.448533 10.383611 9.653930 10.558248 43 H 2.929452 4.299335 4.257879 5.300033 5.282874 44 H 9.812798 8.162338 10.524526 8.998488 10.153331 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279955 3.311370 0.000000 34 H 9.881780 2.593479 1.778241 0.000000 35 H 8.298196 3.058453 4.283869 4.731154 0.000000 36 H 10.024264 2.492572 4.743945 4.530553 1.775879 37 H 9.105310 2.474347 4.898131 4.856639 1.774418 38 H 8.656539 4.034875 2.572729 3.479124 3.481582 39 H 10.487021 4.307069 4.508514 4.617232 3.520234 40 H 13.918207 4.511745 6.141407 4.678048 6.461741 41 H 12.964790 5.797366 6.571423 6.157469 5.546201 42 H 11.838482 4.756469 3.632026 2.540593 6.742344 43 H 6.622785 5.156422 4.671939 5.293518 5.938728 44 H 11.138743 6.907504 4.774815 5.187907 7.120419 45 H 4.583627 6.828193 6.012212 7.076404 6.644668 46 H 4.597344 5.589875 4.283404 5.827695 3.960782 47 H 2.675813 8.947573 7.746781 9.088816 8.163850 48 H 2.675812 8.060001 6.517745 8.175811 6.188215 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980109 4.815736 0.000000 39 H 3.152681 4.691574 2.393512 0.000000 40 H 4.970427 6.179297 6.022926 4.948348 0.000000 41 H 4.520314 6.286938 4.733633 2.493933 4.298068 42 H 6.245972 7.042946 4.522047 5.254006 4.318965 43 H 6.830346 5.623616 6.644758 8.319434 9.355953 44 H 7.183445 8.308053 3.708327 4.557425 6.825425 45 H 7.949719 6.655145 7.500161 9.294541 11.201773 46 H 5.631642 5.100271 4.219347 5.944365 9.440618 47 H 9.706817 8.492890 8.836178 10.724674 13.291483 48 H 7.932212 7.349034 6.309667 8.009355 11.864018 41 42 43 44 45 41 H 0.000000 42 H 6.041844 0.000000 43 H 10.463837 7.606669 0.000000 44 H 5.539516 4.166573 9.360737 0.000000 45 H 11.637239 9.364745 2.295249 10.334973 0.000000 46 H 8.426146 7.828005 4.765981 7.323315 4.294927 47 H 13.175613 11.237146 4.714642 11.497329 2.454825 48 H 10.460103 10.014880 6.315964 8.904718 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240483322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819316442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3521. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3553 779. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 814 242. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000560 -0.000003480 -0.000002293 2 9 0.000000375 -0.000002255 -0.000000407 3 9 -0.000000354 0.000002004 0.000000461 4 8 -0.000000275 0.000001676 0.000000587 5 7 0.000000061 -0.000000778 0.000003424 6 7 0.000000009 -0.000000399 -0.000001644 7 7 0.000000069 0.000000646 0.000003910 8 7 0.000000252 -0.000000895 0.000005849 9 7 -0.000000446 0.000001893 -0.000000518 10 6 -0.000000005 0.000000176 0.000000120 11 6 0.000000024 -0.000000404 -0.000001743 12 6 0.000000306 -0.000001442 0.000001486 13 6 -0.000000111 0.000000687 0.000000214 14 6 -0.000000275 0.000001156 -0.000003082 15 6 0.000000237 -0.000001241 -0.000001857 16 6 0.000000131 -0.000000568 0.000000039 17 6 -0.000000442 0.000002384 0.000000539 18 6 0.000000206 -0.000001516 -0.000001837 19 6 -0.000000007 -0.000000158 0.000000063 20 6 -0.000000435 0.000002874 0.000000667 21 6 0.000000257 -0.000001592 0.000004237 22 6 0.000000503 -0.000003250 -0.000002104 23 6 -0.000000285 0.000001589 0.000000347 24 6 0.000000147 -0.000000797 -0.000001525 25 6 0.000000107 0.000000540 0.000005532 26 6 0.000000236 -0.000001740 -0.000001994 27 6 -0.000000191 0.000000848 -0.000000842 28 6 0.000000104 -0.000001108 -0.000001560 29 6 -0.000000412 0.000001562 -0.000000678 30 6 -0.000000279 0.000000584 -0.000001022 31 6 0.000000114 0.000001466 -0.000000945 32 1 0.000000206 -0.000001390 -0.000002160 33 1 0.000000311 -0.000001471 0.000001613 34 1 0.000000459 -0.000002563 0.000001106 35 1 -0.000000445 0.000002164 -0.000002706 36 1 -0.000000366 0.000001750 -0.000003040 37 1 -0.000000224 0.000000701 -0.000004429 38 1 -0.000000270 0.000001796 0.000001925 39 1 -0.000000558 0.000003367 0.000000823 40 1 0.000000199 -0.000001157 -0.000000165 41 1 -0.000000721 0.000004201 0.000000956 42 1 0.000000636 -0.000002799 0.000003685 43 1 0.000000718 -0.000004362 -0.000002317 44 1 -0.000000151 0.000001630 0.000006555 45 1 0.000000483 -0.000003002 -0.000002624 46 1 -0.000000275 0.000001587 -0.000000487 47 1 0.000000306 -0.000001773 -0.000002119 48 1 -0.000000487 0.000002857 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006555 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000092 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 70 DE= -8.00D-11 DEPred=-4.58D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00126 0.00311 0.00337 0.00557 0.00616 Eigenvalues --- 0.00882 0.00944 0.01207 0.01444 0.01516 Eigenvalues --- 0.01744 0.01879 0.01956 0.02097 0.02102 Eigenvalues --- 0.02147 0.02161 0.02172 0.02196 0.02206 Eigenvalues --- 0.02214 0.02216 0.02231 0.02247 0.02257 Eigenvalues --- 0.02270 0.02279 0.02289 0.02321 0.02469 Eigenvalues --- 0.02511 0.02696 0.02874 0.03312 0.03967 Eigenvalues --- 0.04951 0.05196 0.05268 0.05552 0.05614 Eigenvalues --- 0.05701 0.05986 0.06407 0.06511 0.06958 Eigenvalues --- 0.07703 0.08332 0.08685 0.09323 0.12314 Eigenvalues --- 0.14573 0.15308 0.15893 0.15945 0.15999 Eigenvalues --- 0.16001 0.16004 0.16007 0.16008 0.16016 Eigenvalues --- 0.16076 0.16099 0.16172 0.16441 0.17095 Eigenvalues --- 0.17895 0.19545 0.19888 0.21984 0.22236 Eigenvalues --- 0.22871 0.22915 0.23394 0.23919 0.24122 Eigenvalues --- 0.24445 0.24777 0.24929 0.25001 0.25154 Eigenvalues --- 0.25369 0.25848 0.26209 0.26733 0.27322 Eigenvalues --- 0.28561 0.29194 0.29748 0.31017 0.32131 Eigenvalues --- 0.32624 0.32793 0.33919 0.34516 0.34526 Eigenvalues --- 0.34594 0.34660 0.34828 0.35042 0.35222 Eigenvalues --- 0.35479 0.35491 0.35570 0.35591 0.35651 Eigenvalues --- 0.35730 0.35860 0.36041 0.36088 0.36252 Eigenvalues --- 0.36647 0.40617 0.41476 0.42142 0.42626 Eigenvalues --- 0.43118 0.43605 0.44516 0.45834 0.46474 Eigenvalues --- 0.46790 0.47108 0.47575 0.47792 0.47986 Eigenvalues --- 0.48141 0.49097 0.49983 0.50352 0.52458 Eigenvalues --- 0.52605 0.53635 0.55106 0.56597 0.61528 Eigenvalues --- 0.64953 0.65607 1.29416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.06621329D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43121 0.56879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 0.00000 -0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 -0.00000 0.00000 0.00000 1.87493 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13894 D3 -0.00529 -0.00000 -0.00000 0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84319 0.00000 -0.00001 0.00002 0.00001 -2.84318 D6 -0.75744 -0.00000 -0.00001 0.00002 0.00001 -0.75743 D7 1.35575 -0.00000 -0.00001 0.00002 0.00001 1.35575 D8 3.03744 0.00000 -0.00000 -0.00001 -0.00001 3.03744 D9 0.00983 0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02793 0.00000 0.00001 -0.00002 -0.00001 -1.02794 D11 1.05842 0.00000 0.00001 -0.00002 -0.00001 1.05841 D12 3.12155 -0.00000 0.00001 -0.00002 -0.00001 3.12154 D13 1.97339 0.00000 0.00001 -0.00003 -0.00002 1.97337 D14 -2.22344 0.00000 0.00001 -0.00003 -0.00002 -2.22346 D15 -0.16031 0.00000 0.00001 -0.00003 -0.00002 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02903 -0.00000 -0.00000 0.00001 0.00001 -3.02902 D19 0.11910 0.00000 -0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 0.00000 0.00000 -0.00001 -0.00001 1.25050 D32 -2.98702 -0.00000 0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 0.00000 0.00000 -0.00001 -0.00001 -0.82031 D35 1.22536 -0.00000 0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 -0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89099 -0.00000 0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 0.00000 0.00000 -0.00001 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 0.00000 0.00001 -0.00001 -0.00000 -2.96119 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00001 -0.00001 -0.00000 -3.07155 D49 0.06359 0.00000 0.00001 -0.00001 -0.00000 0.06359 D50 1.14877 -0.00000 0.00001 -0.00001 -0.00000 1.14877 D51 -1.99928 -0.00000 0.00001 -0.00001 -0.00000 -1.99928 D52 -0.96993 0.00000 0.00001 -0.00001 -0.00000 -0.96993 D53 2.16521 0.00000 0.00001 -0.00001 -0.00000 2.16521 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 -0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00001 -0.00001 1.92999 D64 -1.22227 -0.00000 -0.00000 -0.00001 -0.00001 -1.22228 D65 -2.17095 -0.00000 -0.00000 -0.00001 -0.00001 -2.17096 D66 0.95997 -0.00000 -0.00000 -0.00001 -0.00001 0.95996 D67 -0.10475 -0.00000 -0.00000 -0.00001 -0.00001 -0.10476 D68 3.02617 0.00000 0.00000 -0.00001 -0.00001 3.02616 D69 -0.00454 -0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 -0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 -0.00000 0.00409 D89 -2.92632 -0.00000 -0.00002 -0.00001 -0.00003 -2.92635 D90 0.21690 -0.00000 -0.00002 -0.00001 -0.00003 0.21687 D91 0.22994 -0.00000 -0.00002 -0.00001 -0.00003 0.22991 D92 -2.91002 -0.00000 -0.00002 -0.00001 -0.00003 -2.91005 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.463636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701260 2.596195 2 9 0 -3.549688 -0.999961 1.766486 3 9 0 -6.991850 -0.956890 -1.399032 4 8 0 -0.814831 0.236535 -1.265606 5 7 0 -2.119248 2.019135 0.700708 6 7 0 1.555789 -1.052667 0.249852 7 7 0 -1.848975 2.725776 -0.421557 8 7 0 -3.658832 3.572145 0.623504 9 7 0 8.633208 0.990215 -1.670509 10 6 0 -1.514160 -0.222348 -0.134559 11 6 0 -0.878707 -1.580825 0.288843 12 6 0 -1.367239 0.817527 1.004067 13 6 0 -2.998764 -0.433023 -0.467695 14 6 0 -0.818958 -2.561842 -0.886524 15 6 0 0.489516 -1.408361 0.897823 16 6 0 -3.943043 -0.806164 0.487313 17 6 0 -3.470912 -0.247425 -1.767014 18 6 0 2.659048 -0.984247 1.074818 19 6 0 -5.286133 -0.988490 0.208116 20 6 0 -4.810066 -0.419736 -2.100288 21 6 0 -3.203856 2.529754 1.300531 22 6 0 2.417614 -1.300341 2.383221 23 6 0 -5.695386 -0.787366 -1.100686 24 6 0 3.954103 -0.573984 0.498414 25 6 0 -2.799317 3.644593 -0.421960 26 6 0 5.152282 -0.726549 1.207345 27 6 0 3.990555 -0.017066 -0.785838 28 6 0 6.357721 -0.323877 0.655584 29 6 0 5.190595 0.387107 -1.349174 30 6 0 6.379796 0.236072 -0.627269 31 6 0 7.626000 0.652861 -1.204342 32 1 0 -1.530183 -1.997611 1.061710 33 1 0 -0.313096 1.081630 1.107606 34 1 0 -1.735287 0.429379 1.952640 35 1 0 -0.160353 -2.178870 -1.666815 36 1 0 -1.815120 -2.714646 -1.308434 37 1 0 -0.436392 -3.527051 -0.546651 38 1 0 -1.012758 1.183332 -1.366065 39 1 0 -2.758116 0.033454 -2.532433 40 1 0 -5.983032 -1.275011 0.985235 41 1 0 -5.163965 -0.273226 -3.113416 42 1 0 -3.613213 2.120637 2.212754 43 1 0 3.102530 -1.307166 3.218083 44 1 0 -2.866934 4.390561 -1.200579 45 1 0 5.152783 -1.174132 2.194912 46 1 0 3.064281 0.097066 -1.336180 47 1 0 7.280716 -0.446794 1.210512 48 1 0 5.210263 0.819967 -2.342876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599867 4.266373 6.292665 0.000000 5 N 5.073735 3.506705 6.083410 2.957288 0.000000 6 N 2.560113 5.326242 8.705752 3.094914 4.810939 7 N 5.960621 4.643390 6.400520 2.824570 1.353465 8 N 7.159245 4.714072 5.975937 4.773193 2.188177 9 N 9.348028 12.813926 15.748250 9.486697 11.058782 10 C 3.851055 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107244 6.372498 2.392319 3.829919 12 C 3.663057 2.940685 6.368649 2.407098 1.449622 13 C 5.014810 2.369915 4.133590 2.419614 2.855133 14 C 3.920868 4.115193 6.398682 2.823940 5.019503 15 C 1.745042 4.151691 7.839018 3.014536 4.311871 16 C 5.234255 1.352246 3.588348 3.734388 3.369581 17 C 6.251324 3.613604 3.610506 2.745978 3.613023 18 C 2.534341 6.247163 9.962957 4.362995 5.656180 19 C 6.542594 2.333214 2.343800 4.864677 4.395180 20 C 7.400047 4.108181 2.353821 4.133920 4.586302 21 C 5.942883 3.577095 5.813195 4.189434 1.340483 22 C 1.715557 6.006603 10.146990 5.111225 5.867954 23 C 7.497709 3.587464 1.341106 4.989529 4.889809 24 C 3.981610 7.622095 11.115791 5.148925 6.606873 25 C 7.097819 5.188857 6.301242 4.032962 2.089257 26 C 4.705624 8.724201 12.422810 6.530655 7.789134 27 C 4.968944 8.020954 11.039588 4.835931 6.609510 28 C 6.079612 9.992394 13.521582 7.446511 8.794927 29 C 6.287203 9.382102 12.256459 6.007894 7.765264 30 C 6.759437 10.288464 13.446921 7.222889 8.785021 31 C 8.190471 11.681337 14.707507 8.451314 10.023262 32 H 2.775271 2.360172 6.080145 3.304472 4.075728 33 H 3.334489 3.904186 7.419202 2.568668 2.075251 34 H 3.346085 2.317265 6.386463 3.352840 2.059632 35 H 4.387977 4.966384 6.945091 2.534460 5.202468 36 H 4.787576 3.924793 5.467764 3.116389 5.151487 37 H 3.827538 4.629189 7.092694 3.850285 5.928582 38 H 5.212912 4.584284 6.350683 0.972467 2.488862 39 H 6.458468 4.491685 4.493316 2.328615 3.847632 40 H 6.949007 2.570441 2.608380 5.836211 5.085389 41 H 8.352866 5.191095 2.597629 4.752812 5.391916 42 H 5.822974 3.152986 5.825063 4.845593 2.128032 43 H 2.452440 6.815682 11.105718 6.150789 6.683444 44 H 8.043864 6.190909 6.756445 4.633712 3.130110 45 H 4.439282 8.714751 12.667113 7.041135 8.081586 46 H 4.898211 7.387462 10.111407 3.882260 5.891709 47 H 6.780240 10.858764 14.518129 8.493290 9.731394 48 H 7.108253 9.845594 12.366876 6.148387 8.026402 6 7 8 9 10 6 N 0.000000 7 N 5.130287 0.000000 8 N 6.980027 2.254789 0.000000 9 N 7.612556 10.698048 12.768051 0.000000 10 C 3.203403 2.980924 4.424076 10.334338 0.000000 11 C 2.491434 4.471342 5.864656 10.046186 1.558374 12 C 3.551135 2.430203 3.603351 10.353363 1.548998 13 C 4.652181 3.361867 4.203305 11.780286 1.536037 14 C 3.034532 5.407036 6.926100 10.127942 2.553819 15 C 1.297429 4.929543 6.487641 8.869567 2.546990 16 C 5.509474 4.205445 4.389637 12.885855 2.574303 17 C 5.475755 3.644292 4.509878 12.167613 2.548415 18 C 1.379286 6.027079 7.802563 6.864832 4.411207 19 C 6.842350 5.099639 4.860046 14.184236 3.864217 20 C 6.815268 4.634701 4.967846 13.523842 3.842662 21 C 6.049123 2.199935 1.323611 12.300949 3.533924 22 C 2.314163 6.502321 7.985043 7.766144 4.791673 23 C 7.380643 5.253405 5.111332 14.449676 4.328429 24 C 2.458217 6.738729 8.669648 5.389339 5.515995 25 C 6.440694 1.321883 1.355364 11.802848 4.085029 26 C 3.736029 7.974301 9.821170 4.831787 6.818826 27 C 2.841339 6.461888 8.566318 4.832338 5.546909 28 C 4.873838 8.821024 10.747620 3.509329 7.912088 29 C 4.223937 7.475653 9.609801 3.509784 6.841087 30 C 5.069638 8.599629 10.652130 2.595178 7.922592 31 C 6.470778 9.730616 11.798758 1.159995 9.244077 32 H 3.327950 4.961058 5.978741 10.940139 2.140765 33 H 2.963731 2.720382 4.198924 9.368172 2.164691 34 H 3.990881 3.305023 3.917091 10.997611 2.197736 35 H 2.808396 5.334572 7.110491 9.347184 2.829944 36 H 4.068594 5.512340 6.830475 11.091648 2.771301 37 H 3.275024 6.411621 7.883652 10.194430 3.500352 38 H 3.769392 1.992609 4.082465 9.652702 1.934929 39 H 5.246955 3.539906 4.826340 11.463881 2.713422 40 H 7.577866 5.922482 5.387734 15.027265 4.725765 41 H 7.554746 5.218168 5.569279 13.929833 4.711396 42 H 6.375063 3.227743 2.152829 12.896993 3.924981 43 H 3.356721 7.350443 8.732442 7.730763 5.807829 44 H 7.161911 2.101101 2.150392 12.001520 4.923955 45 H 4.091012 8.430884 10.131191 5.633759 7.126041 46 H 2.472435 5.646834 7.817722 5.649995 4.744265 47 H 5.836500 9.802046 11.669197 3.492064 8.899968 48 H 4.856354 7.560186 9.748576 3.492509 7.154086 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528207 0.000000 14 C 1.532140 3.910893 3.075523 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166961 3.088393 1.393893 3.837934 4.492075 17 C 3.567076 3.638468 1.394848 3.628312 4.912649 18 C 3.672788 4.411619 5.890163 4.293273 2.217671 19 C 4.447783 4.387820 2.448943 4.861000 5.831818 20 C 4.744645 4.798010 2.438515 4.689433 6.168600 21 C 4.829771 2.528393 3.456405 6.032852 5.414049 22 C 3.915460 4.551104 6.181999 4.770537 2.436316 23 C 5.075507 5.073315 2.792492 5.193668 6.529372 24 C 4.941022 5.523465 7.021082 5.352733 3.585955 25 C 5.612395 3.475155 4.082747 6.531270 6.171758 26 C 6.160054 6.702959 8.326552 6.588498 4.722506 27 C 5.225897 5.710190 7.008910 5.442191 4.126462 28 C 7.353931 7.816601 9.424302 7.674067 5.972488 29 C 6.587282 6.980558 8.277392 6.710073 5.511156 30 C 7.538319 7.938255 9.403751 7.727716 6.302813 31 C 8.919025 9.261886 10.705485 9.041717 7.719918 32 H 1.093368 2.820439 2.635099 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624548 34 H 2.746428 1.088995 2.863238 4.224680 3.072406 35 H 2.167554 4.191489 3.541532 1.090542 2.755609 36 H 2.171109 4.245527 2.704378 1.092563 3.447506 37 H 2.163675 4.706014 4.018083 1.092474 2.726290 38 H 3.224477 2.424251 2.713649 3.780721 3.754849 39 H 3.754686 3.880224 2.130412 3.633856 4.938886 40 H 5.160679 5.067999 3.424297 5.641549 6.474512 41 H 5.625710 5.706008 3.422495 5.392207 7.024273 42 H 4.987963 2.864161 3.752803 6.272081 5.569135 43 H 4.950312 5.421719 7.181565 5.813785 3.495954 44 H 6.467525 4.458264 4.880723 7.254568 7.021150 45 H 6.338563 6.920658 8.607348 6.861682 4.845964 46 H 4.582923 5.063022 6.147827 4.727741 3.726459 47 H 8.289251 8.742326 10.415578 8.629931 6.866060 48 H 7.054453 7.380079 8.513190 7.064638 6.144349 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796714 0.000000 19 C 1.383866 2.783045 7.992314 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512275 4.146550 6.839064 4.231701 4.779642 22 C 6.655571 7.280647 1.367525 8.010995 8.550829 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900565 7.769791 1.475712 9.254082 9.142631 25 C 4.684456 4.172291 7.311652 5.295915 4.835150 26 C 9.124128 9.134323 2.510018 10.489403 10.501569 27 C 8.073758 7.529228 2.484028 9.380221 8.907349 28 C 10.313420 10.123085 3.780480 11.671386 11.503194 29 C 9.392545 8.694764 3.763652 10.680788 10.061232 30 C 10.435015 9.928204 4.269689 11.759733 11.305436 31 C 11.782750 11.147582 5.704850 13.092450 12.514349 32 H 2.751612 3.851138 4.310073 3.981721 4.821364 33 H 4.138241 4.472318 3.619746 5.461279 5.724284 34 H 2.923685 4.160082 4.698839 4.202645 5.157663 35 H 4.564354 3.834100 4.110073 5.586232 4.990218 36 H 3.375657 3.006513 5.356524 4.162627 3.855301 37 H 4.557291 4.631797 4.321662 5.525753 5.585536 38 H 3.997458 2.872342 4.913091 5.045452 4.186701 39 H 3.350802 1.082976 6.587384 3.865986 2.145374 40 H 2.151581 3.865431 8.647433 1.082440 3.409956 41 H 3.839261 2.163305 8.902043 3.399868 1.083115 42 H 3.413517 4.633198 7.090590 4.060037 5.146677 43 H 7.572860 8.317716 2.212361 8.918022 9.575061 44 H 5.568927 4.711322 8.037567 6.063921 5.265377 45 H 9.262038 9.535396 2.740325 10.627925 10.875487 46 H 7.296817 6.558434 2.673269 8.561115 7.928196 47 H 11.252774 11.158088 4.654792 12.618396 12.535914 48 H 9.717884 8.765486 4.630823 10.952278 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887871 0.000000 23 C 4.793418 8.844294 0.000000 24 C 7.843019 2.537891 9.783419 0.000000 25 C 2.091290 7.716073 5.337616 8.015744 0.000000 26 C 8.968681 3.031556 11.090655 1.400534 9.218972 27 C 7.911939 3.763492 9.721623 1.400282 7.722857 28 C 9.999145 4.411650 12.189204 2.421701 10.037987 29 C 9.059728 4.946481 10.951973 2.422021 8.678112 30 C 10.041104 5.207927 12.127720 2.794162 9.793686 31 C 11.273105 6.619131 13.399416 4.229345 10.874274 32 H 4.832727 4.221099 4.846604 5.693980 5.970464 33 H 3.238947 3.841583 6.110544 4.617484 3.884540 34 H 2.644526 4.519283 5.146422 5.957404 4.136241 35 H 6.343437 4.880627 5.735275 4.918600 6.513564 36 H 6.019885 5.791771 4.337515 6.413350 6.495722 37 H 6.910559 4.657010 5.955657 5.393442 7.551917 38 H 3.704659 5.656256 5.087346 5.588752 3.184483 39 H 4.595847 7.261600 3.369154 7.389783 4.182836 40 H 4.722232 8.516211 2.161390 9.973719 6.026504 41 H 5.584054 9.420633 2.144255 9.811979 5.308936 42 H 1.080325 6.935635 4.875532 8.213660 3.150650 43 H 7.626891 1.079885 9.814546 2.942675 8.520660 44 H 3.135550 8.553154 5.900936 8.605802 1.080411 45 H 9.184340 2.744547 11.344309 2.162202 9.659401 46 H 7.222172 4.025528 8.807353 2.146585 6.913937 47 H 10.899275 5.074796 13.184721 3.404353 11.000522 48 H 9.327121 5.884776 11.093230 3.404991 8.707571 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803833 6.149353 8.073744 7.527821 8.391052 33 H 5.757588 4.828424 6.832245 6.067021 6.965599 34 H 7.023549 6.362691 8.230827 7.672783 8.517504 35 H 6.212418 4.762306 7.163786 5.942876 7.048840 36 H 7.669835 6.423076 8.738905 7.661760 8.736553 37 H 6.492503 5.654651 7.606949 6.901280 7.786400 38 H 6.948223 5.177911 7.789910 6.254266 7.489524 39 H 8.782821 6.971205 9.663830 8.044077 9.336602 40 H 11.151025 10.207427 12.381740 11.535252 12.558784 41 H 11.193723 9.449258 12.122589 10.524519 11.819421 42 H 9.270989 8.448587 10.383639 9.653988 10.558293 43 H 2.929448 4.299341 4.257878 5.300039 5.282877 44 H 9.812785 8.162374 10.524520 8.998528 10.153349 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279988 3.311364 0.000000 34 H 9.881810 2.593473 1.778241 0.000000 35 H 8.298186 3.058453 4.283877 4.731156 0.000000 36 H 10.024255 2.492571 4.743947 4.530548 1.775879 37 H 9.105295 2.474346 4.898133 4.856637 1.774418 38 H 8.656541 4.034875 2.572726 3.479123 3.481586 39 H 10.487009 4.307076 4.508511 4.617230 3.520233 40 H 13.918215 4.511747 6.141409 4.678050 6.461727 41 H 12.964776 5.797374 6.571422 6.157468 5.546193 42 H 11.838532 4.756457 3.632033 2.540595 6.742333 43 H 6.622789 5.156422 4.671934 5.293525 5.938730 44 H 11.138766 6.907503 4.774813 5.187908 7.120420 45 H 4.583627 6.828199 6.012199 7.076401 6.644686 46 H 4.597344 5.589870 4.283472 5.827746 3.960742 47 H 2.675814 8.947576 7.746783 9.088825 8.163860 48 H 2.675812 8.059997 6.517805 8.175859 6.188182 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815740 0.000000 39 H 3.152692 4.691580 2.393513 0.000000 40 H 4.970408 6.179285 6.022930 4.948349 0.000000 41 H 4.520316 6.286939 4.733636 2.493933 4.298068 42 H 6.245948 7.042932 4.522041 5.253982 4.318943 43 H 6.830347 5.623619 6.644742 8.319427 9.355965 44 H 7.183447 8.308053 3.708325 4.557418 6.825435 45 H 7.949735 6.655169 7.500139 9.294534 11.201780 46 H 5.631612 5.100226 4.219374 5.944357 9.440627 47 H 9.706826 8.492901 8.836163 10.724664 13.291490 48 H 7.932185 7.348994 6.309689 8.009344 11.864026 41 42 43 44 45 41 H 0.000000 42 H 6.041812 0.000000 43 H 10.463836 7.606690 0.000000 44 H 5.539513 4.166574 9.360726 0.000000 45 H 11.637236 9.364749 2.295237 10.334943 0.000000 46 H 8.426133 7.828072 4.765989 7.323374 4.294927 47 H 13.175604 11.237165 4.714639 11.497312 2.454824 48 H 10.460086 10.014951 6.315972 8.904779 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237735199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816568105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000520 -0.000003491 -0.000002354 2 9 0.000000388 -0.000002272 -0.000000357 3 9 -0.000000352 0.000002004 0.000000458 4 8 -0.000000223 0.000001706 0.000000720 5 7 0.000000158 -0.000000956 0.000002986 6 7 0.000000065 -0.000000431 -0.000001528 7 7 0.000000006 0.000000437 0.000004273 8 7 0.000000287 -0.000000656 0.000005630 9 7 -0.000000432 0.000001908 -0.000000530 10 6 -0.000000105 0.000000169 0.000000237 11 6 0.000000022 -0.000000336 -0.000001808 12 6 0.000000281 -0.000001209 0.000001446 13 6 -0.000000157 0.000000702 0.000000209 14 6 -0.000000257 0.000001139 -0.000003098 15 6 0.000000172 -0.000001228 -0.000001827 16 6 0.000000134 -0.000000553 -0.000000050 17 6 -0.000000359 0.000002445 0.000000671 18 6 0.000000238 -0.000001535 -0.000001806 19 6 0.000000025 -0.000000160 -0.000000002 20 6 -0.000000547 0.000002855 0.000000680 21 6 0.000000552 -0.000001715 0.000004197 22 6 0.000000560 -0.000003216 -0.000002179 23 6 -0.000000214 0.000001583 0.000000412 24 6 0.000000114 -0.000000824 -0.000001567 25 6 -0.000000033 0.000000552 0.000005638 26 6 0.000000250 -0.000001747 -0.000002105 27 6 -0.000000179 0.000000914 -0.000000797 28 6 0.000000091 -0.000001111 -0.000001782 29 6 -0.000000320 0.000001589 -0.000000503 30 6 -0.000000159 0.000000612 -0.000001022 31 6 -0.000000100 0.000001378 -0.000000854 32 1 0.000000196 -0.000001399 -0.000002148 33 1 0.000000278 -0.000001490 0.000001636 34 1 0.000000451 -0.000002574 0.000001071 35 1 -0.000000433 0.000002174 -0.000002717 36 1 -0.000000362 0.000001733 -0.000003042 37 1 -0.000000201 0.000000698 -0.000004448 38 1 -0.000000273 0.000001811 0.000001908 39 1 -0.000000614 0.000003358 0.000000775 40 1 0.000000207 -0.000001166 -0.000000190 41 1 -0.000000718 0.000004217 0.000000948 42 1 0.000000500 -0.000002849 0.000003791 43 1 0.000000716 -0.000004349 -0.000002327 44 1 -0.000000156 0.000001631 0.000006571 45 1 0.000000488 -0.000003111 -0.000002595 46 1 -0.000000296 0.000001663 -0.000000449 47 1 0.000000293 -0.000001854 -0.000002165 48 1 -0.000000500 0.000002953 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006571 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000052 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 71 DE= 4.32D-11 DEPred=-3.46D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00141 0.00315 0.00360 0.00492 0.00608 Eigenvalues --- 0.00870 0.00957 0.01160 0.01435 0.01508 Eigenvalues --- 0.01737 0.01871 0.01955 0.02101 0.02104 Eigenvalues --- 0.02145 0.02160 0.02175 0.02197 0.02205 Eigenvalues --- 0.02213 0.02218 0.02228 0.02245 0.02253 Eigenvalues --- 0.02269 0.02279 0.02289 0.02318 0.02463 Eigenvalues --- 0.02511 0.02694 0.02901 0.03345 0.03944 Eigenvalues --- 0.04946 0.05099 0.05272 0.05551 0.05612 Eigenvalues --- 0.05693 0.06033 0.06394 0.06544 0.06934 Eigenvalues --- 0.07690 0.08341 0.08463 0.09321 0.12288 Eigenvalues --- 0.14567 0.15044 0.15529 0.15939 0.15965 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16028 0.16105 0.16156 0.16427 0.17106 Eigenvalues --- 0.17651 0.19338 0.20100 0.21955 0.22249 Eigenvalues --- 0.22829 0.23045 0.23359 0.23904 0.24060 Eigenvalues --- 0.24295 0.24769 0.24796 0.24981 0.25098 Eigenvalues --- 0.25347 0.25874 0.26136 0.26600 0.27390 Eigenvalues --- 0.28470 0.29340 0.29732 0.30487 0.32031 Eigenvalues --- 0.32542 0.32664 0.33900 0.34516 0.34525 Eigenvalues --- 0.34584 0.34651 0.34740 0.34941 0.35094 Eigenvalues --- 0.35437 0.35489 0.35549 0.35589 0.35653 Eigenvalues --- 0.35738 0.35805 0.36039 0.36062 0.36208 Eigenvalues --- 0.36565 0.40421 0.41389 0.42105 0.42616 Eigenvalues --- 0.42950 0.43559 0.44286 0.45802 0.46383 Eigenvalues --- 0.46585 0.46854 0.47515 0.47774 0.47900 Eigenvalues --- 0.48034 0.49097 0.50047 0.50552 0.51880 Eigenvalues --- 0.52473 0.53569 0.55202 0.56420 0.61080 Eigenvalues --- 0.64035 0.65647 1.28630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.46214291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70413 0.29587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 -0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20546 0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 0.00000 0.00000 3.13894 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 -0.00000 -0.00000 3.12250 D5 -2.84318 -0.00000 -0.00000 -0.00000 -0.00000 -2.84319 D6 -0.75743 0.00000 -0.00000 -0.00000 -0.00000 -0.75744 D7 1.35575 -0.00000 -0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00001 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 0.00000 0.00000 0.00000 0.00001 -1.02794 D11 1.05841 -0.00000 0.00000 0.00000 0.00001 1.05842 D12 3.12154 0.00000 0.00000 0.00000 0.00001 3.12154 D13 1.97337 0.00000 0.00001 0.00001 0.00002 1.97339 D14 -2.22346 0.00000 0.00001 0.00001 0.00002 -2.22344 D15 -0.16033 0.00000 0.00001 0.00001 0.00002 -0.16032 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00000 -0.00001 -3.02903 D19 0.11911 -0.00000 -0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 -0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 -0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00000 -0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 0.00000 0.00000 0.06359 D50 1.14877 0.00000 0.00000 0.00000 0.00000 1.14877 D51 -1.99928 0.00000 0.00000 0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00000 0.00000 1.92999 D64 -1.22228 0.00000 0.00000 0.00000 0.00000 -1.22227 D65 -2.17096 0.00000 0.00000 0.00000 0.00000 -2.17096 D66 0.95996 0.00000 0.00000 0.00000 0.00000 0.95996 D67 -0.10476 0.00000 0.00000 0.00000 0.00000 -0.10475 D68 3.02616 -0.00000 0.00000 0.00000 0.00000 3.02617 D69 -0.00454 0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92635 0.00000 0.00001 -0.00000 0.00001 -2.92634 D90 0.21687 0.00000 0.00001 -0.00000 0.00001 0.21688 D91 0.22991 0.00000 0.00001 0.00000 0.00001 0.22992 D92 -2.91005 0.00000 0.00001 0.00000 0.00001 -2.91004 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.776461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763210 -1.701268 2.596192 2 9 0 -3.549684 -0.999955 1.766488 3 9 0 -6.991855 -0.956889 -1.399020 4 8 0 -0.814832 0.236528 -1.265612 5 7 0 -2.119243 2.019133 0.700699 6 7 0 1.555788 -1.052670 0.249851 7 7 0 -1.848977 2.725768 -0.421572 8 7 0 -3.658815 3.572155 0.623506 9 7 0 8.633206 0.990229 -1.670498 10 6 0 -1.514160 -0.222352 -0.134563 11 6 0 -0.878709 -1.580828 0.288840 12 6 0 -1.367235 0.817526 1.004059 13 6 0 -2.998765 -0.433025 -0.467695 14 6 0 -0.818959 -2.561847 -0.886528 15 6 0 0.489515 -1.408365 0.897820 16 6 0 -3.943042 -0.806161 0.487316 17 6 0 -3.470917 -0.247431 -1.767014 18 6 0 2.659046 -0.984250 1.074818 19 6 0 -5.286133 -0.988486 0.208124 20 6 0 -4.810072 -0.419742 -2.100284 21 6 0 -3.203839 2.529765 1.300533 22 6 0 2.417611 -1.300347 2.383220 23 6 0 -5.695390 -0.787366 -1.100679 24 6 0 3.954101 -0.573983 0.498416 25 6 0 -2.799312 3.644592 -0.421969 26 6 0 5.152281 -0.726558 1.207344 27 6 0 3.990552 -0.017053 -0.785831 28 6 0 6.357719 -0.323882 0.655584 29 6 0 5.190591 0.387123 -1.349164 30 6 0 6.379794 0.236079 -0.627263 31 6 0 7.625998 0.652871 -1.204333 32 1 0 -1.530185 -1.997614 1.061706 33 1 0 -0.313092 1.081627 1.107596 34 1 0 -1.735282 0.429380 1.952634 35 1 0 -0.160353 -2.178874 -1.666818 36 1 0 -1.815120 -2.714650 -1.308438 37 1 0 -0.436393 -3.527055 -0.546653 38 1 0 -1.012761 1.183325 -1.366075 39 1 0 -2.758121 0.033443 -2.532436 40 1 0 -5.983031 -1.275003 0.985246 41 1 0 -5.163972 -0.273235 -3.113412 42 1 0 -3.613190 2.120654 2.212762 43 1 0 3.102527 -1.307172 3.218083 44 1 0 -2.866933 4.390557 -1.200591 45 1 0 5.152782 -1.174151 2.194906 46 1 0 3.064278 0.097086 -1.336170 47 1 0 7.280715 -0.446807 1.210510 48 1 0 5.210259 0.819994 -2.342862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755390 4.676627 0.000000 4 O 4.599871 4.266373 6.292666 0.000000 5 N 5.073738 3.506702 6.083410 2.957287 0.000000 6 N 2.560113 5.326238 8.705753 3.094915 4.810934 7 N 5.960626 4.643385 6.400512 2.824566 1.353465 8 N 7.159245 4.714076 5.975953 4.773197 2.188177 9 N 9.348028 12.813919 15.748253 9.486697 11.058769 10 C 3.851057 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107245 6.372498 2.392318 3.829919 12 C 3.663060 2.940683 6.368648 2.407097 1.449622 13 C 5.014809 2.369915 4.133590 2.419615 2.855132 14 C 3.920867 4.115199 6.398686 2.823938 5.019502 15 C 1.745041 4.151688 7.839017 3.014538 4.311870 16 C 5.234251 1.352246 3.588348 3.734388 3.369579 17 C 6.251323 3.613604 3.610506 2.745980 3.613024 18 C 2.534341 6.247158 9.962956 4.362997 5.656175 19 C 6.542590 2.333214 2.343800 4.864678 4.395178 20 C 7.400045 4.108181 2.353821 4.133921 4.586303 21 C 5.942882 3.577100 5.813210 4.189438 1.340483 22 C 1.715558 6.006597 10.146987 5.111228 5.867953 23 C 7.497706 3.587464 1.341106 4.989530 4.889808 24 C 3.981610 7.622089 11.115791 5.148927 6.606866 25 C 7.097822 5.188855 6.301244 4.032963 2.089256 26 C 4.705624 8.724195 12.422810 6.530658 7.789132 27 C 4.968943 8.020947 11.039590 4.835929 6.609495 28 C 6.079612 9.992388 13.521583 7.446513 8.794922 29 C 6.287203 9.382094 12.256461 6.007893 7.765248 30 C 6.759436 10.288457 13.446924 7.222889 8.785009 31 C 8.190471 11.681331 14.707510 8.451314 10.023250 32 H 2.775271 2.360174 6.080141 3.304472 4.075730 33 H 3.334494 3.904184 7.419201 2.568667 2.075251 34 H 3.346086 2.317263 6.386461 3.352839 2.059632 35 H 4.387976 4.966388 6.945097 2.534458 5.202466 36 H 4.787574 3.924801 5.467770 3.116386 5.151487 37 H 3.827536 4.629195 7.092697 3.850283 5.928582 38 H 5.212918 4.584282 6.350682 0.972467 2.488861 39 H 6.458469 4.491685 4.493316 2.328617 3.847634 40 H 6.949001 2.570441 2.608380 5.836211 5.085386 41 H 8.352865 5.191095 2.597629 4.752814 5.391916 42 H 5.822971 3.152998 5.825086 4.845599 2.128032 43 H 2.452440 6.815675 11.105714 6.150792 6.683443 44 H 8.043869 6.190906 6.756444 4.633713 3.130110 45 H 4.439282 8.714747 12.667111 7.041138 8.081589 46 H 4.898210 7.387454 10.111410 3.882257 5.891688 47 H 6.780240 10.858758 14.518129 8.493292 9.731392 48 H 7.108253 9.845586 12.366880 6.148384 8.026381 6 7 8 9 10 6 N 0.000000 7 N 5.130285 0.000000 8 N 6.980022 2.254789 0.000000 9 N 7.612557 10.698040 12.768030 0.000000 10 C 3.203402 2.980920 4.424081 10.334335 0.000000 11 C 2.491434 4.471339 5.864660 10.046186 1.558374 12 C 3.551130 2.430203 3.603352 10.353352 1.548998 13 C 4.652181 3.361861 4.203314 11.780286 1.536037 14 C 3.034533 5.407031 6.926107 10.127945 2.553819 15 C 1.297429 4.929543 6.487640 8.869567 2.546990 16 C 5.509472 4.205438 4.389645 12.885852 2.574302 17 C 5.475756 3.644285 4.509893 12.167617 2.548415 18 C 1.379286 6.027079 7.802556 6.864832 4.411206 19 C 6.842349 5.099631 4.860057 14.184235 3.864217 20 C 6.815269 4.634694 4.967863 13.523847 3.842662 21 C 6.049117 2.199935 1.323611 12.300928 3.533930 22 C 2.314163 6.502325 7.985038 7.766143 4.791674 23 C 7.380643 5.253398 5.111348 14.449678 4.328429 24 C 2.458217 6.738727 8.669637 5.389339 5.515994 25 C 6.440691 1.321883 1.355364 11.802836 4.085030 26 C 3.736028 7.974304 9.821162 4.831787 6.818825 27 C 2.841340 6.461877 8.566299 4.832338 5.546905 28 C 4.873838 8.821025 10.747609 3.509329 7.912087 29 C 4.223938 7.475641 9.609779 3.509784 6.841083 30 C 5.069638 8.599623 10.652112 2.595178 7.922589 31 C 6.470778 9.730610 11.798738 1.159995 9.244075 32 H 3.327950 4.961056 5.978747 10.940139 2.140765 33 H 2.963724 2.720385 4.198921 9.368159 2.164691 34 H 3.990875 3.305023 3.917091 10.997598 2.197736 35 H 2.808397 5.334567 7.110497 9.347187 2.829943 36 H 4.068595 5.512334 6.830486 11.091652 2.771301 37 H 3.275025 6.411617 7.883658 10.194435 3.500352 38 H 3.769394 1.992605 4.082468 9.652701 1.934928 39 H 5.246958 3.539902 4.826355 11.463887 2.713422 40 H 7.577864 5.922474 5.387743 15.027263 4.725764 41 H 7.554749 5.218162 5.569298 13.929841 4.711396 42 H 6.375056 3.227743 2.152829 12.896968 3.924989 43 H 3.356721 7.350448 8.732435 7.730762 5.807829 44 H 7.161910 2.101101 2.150392 12.001510 4.923955 45 H 4.091011 8.430893 10.131188 5.633759 7.126042 46 H 2.472436 5.646816 7.817699 5.649995 4.744259 47 H 5.836500 9.802051 11.669188 3.492064 8.899968 48 H 4.856355 7.560168 9.748549 3.492509 7.154081 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900586 3.870920 2.495299 0.000000 16 C 3.166961 3.088392 1.393893 3.837939 4.492073 17 C 3.567075 3.638469 1.394848 3.628313 4.912650 18 C 3.672788 4.411614 5.890163 4.293274 2.217671 19 C 4.447783 4.387819 2.448943 4.861005 5.831817 20 C 4.744644 4.798010 2.438515 4.689435 6.168600 21 C 4.829776 2.528394 3.456416 6.032860 5.414048 22 C 3.915460 4.551102 6.181998 4.770536 2.436316 23 C 5.075506 5.073315 2.792492 5.193671 6.529371 24 C 4.941022 5.523458 7.021081 5.352734 3.585955 25 C 5.612396 3.475155 4.082748 6.531270 6.171759 26 C 6.160054 6.702955 8.326552 6.588496 4.722505 27 C 5.225898 5.710176 7.008908 5.442197 4.126462 28 C 7.353931 7.816595 9.424302 7.674067 5.972487 29 C 6.587283 6.980544 8.277390 6.710078 5.511156 30 C 7.538319 7.938246 9.403750 7.727719 6.302813 31 C 8.919025 9.261876 10.705484 9.041720 7.719918 32 H 1.093368 2.820441 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624547 34 H 2.746428 1.088995 2.863237 4.224680 3.072403 35 H 2.167554 4.191487 3.541535 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447506 37 H 2.163675 4.706013 4.018086 1.092474 2.726290 38 H 3.224477 2.424251 2.713647 3.780719 3.754852 39 H 3.754685 3.880225 2.130412 3.633854 4.938887 40 H 5.160680 5.067998 3.424296 5.641555 6.474510 41 H 5.625709 5.706009 3.422495 5.392207 7.024274 42 H 4.987970 2.864162 3.752819 6.272092 5.569133 43 H 4.950312 5.421717 7.181564 5.813784 3.495954 44 H 6.467525 4.458265 4.880722 7.254567 7.021151 45 H 6.338561 6.920659 8.607348 6.861678 4.845962 46 H 4.582924 5.063004 6.147825 4.727751 3.726460 47 H 8.289251 8.742322 10.415578 8.629929 6.866059 48 H 7.054454 7.380062 8.513188 7.064646 6.144349 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796716 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512285 4.146564 6.839055 4.231713 4.779658 22 C 6.655568 7.280648 1.367525 8.010991 8.550829 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900563 7.769793 1.475712 9.254080 9.142633 25 C 4.684455 4.172295 7.311650 5.295914 4.835153 26 C 9.124126 9.134325 2.510018 10.489401 10.501572 27 C 8.073754 7.529230 2.484028 9.380219 8.907352 28 C 10.313418 10.123088 3.780480 11.671384 11.503197 29 C 9.392542 8.694767 3.763652 10.680786 10.061236 30 C 10.435012 9.928208 4.269689 11.759731 11.305440 31 C 11.782747 11.147586 5.704850 13.092449 12.514354 32 H 2.751611 3.851135 4.310073 3.981720 4.821361 33 H 4.138240 4.472319 3.619741 5.461278 5.724284 34 H 2.923684 4.160082 4.698832 4.202643 5.157663 35 H 4.564358 3.834102 4.110074 5.586237 4.990222 36 H 3.375665 3.006513 5.356524 4.162635 3.855303 37 H 4.557296 4.631797 4.321663 5.525758 5.585537 38 H 3.997456 2.872341 4.913095 5.045450 4.186700 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839261 2.163305 8.902046 3.399868 1.083115 42 H 3.413534 4.633216 7.090578 4.060057 5.146699 43 H 7.572856 8.317716 2.212361 8.918017 9.575060 44 H 5.568924 4.711323 8.037566 6.063918 5.265378 45 H 9.262035 9.535397 2.740325 10.627922 10.875488 46 H 7.296813 6.558436 2.673269 8.561114 7.928200 47 H 11.252771 11.158090 4.654792 12.618394 12.535917 48 H 9.717881 8.765489 4.630823 10.952277 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887864 0.000000 23 C 4.793433 8.844291 0.000000 24 C 7.843006 2.537891 9.783420 0.000000 25 C 2.091290 7.716074 5.337618 8.015739 0.000000 26 C 8.968671 3.031557 11.090655 1.400534 9.218972 27 C 7.911919 3.763492 9.721624 1.400282 7.722842 28 C 9.999133 4.411650 12.189205 2.421701 10.037984 29 C 9.059706 4.946480 10.951975 2.422021 8.678096 30 C 10.041086 5.207926 12.127721 2.794162 9.793676 31 C 11.273086 6.619131 13.399418 4.229345 10.874262 32 H 4.832734 4.221099 4.846601 5.693979 5.970466 33 H 3.238943 3.841582 6.110544 4.617475 3.884540 34 H 2.644525 4.519279 5.146421 5.957395 4.136241 35 H 6.343442 4.880627 5.735280 4.918602 6.513564 36 H 6.019897 5.791771 4.337520 6.413352 6.495723 37 H 6.910566 4.657009 5.955660 5.393444 7.551918 38 H 3.704662 5.656261 5.087344 5.588754 3.184484 39 H 4.595861 7.261603 3.369154 7.389787 4.182842 40 H 4.722242 8.516206 2.161390 9.973716 6.026503 41 H 5.584070 9.420633 2.144255 9.811982 5.308940 42 H 1.080325 6.935623 4.875554 8.213644 3.150650 43 H 7.626883 1.079885 9.814543 2.942674 8.520660 44 H 3.135550 8.553157 5.900935 8.605799 1.080411 45 H 9.184336 2.744549 11.344308 2.162202 9.659406 46 H 7.222148 4.025526 8.807354 2.146585 6.913917 47 H 10.899264 5.074796 13.184721 3.404353 11.000522 48 H 9.327094 5.884775 11.093232 3.404991 8.707549 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803833 6.149353 8.073743 7.527822 8.391052 33 H 5.757584 4.828407 6.832239 6.067003 6.965587 34 H 7.023544 6.362677 8.230820 7.672768 8.517492 35 H 6.212416 4.762313 7.163785 5.942883 7.048844 36 H 7.669833 6.423082 8.738905 7.661766 8.736556 37 H 6.492501 5.654659 7.606948 6.901288 7.786403 38 H 6.948229 5.177908 7.789914 6.254263 7.489525 39 H 8.782825 6.971210 9.663835 8.044082 9.336607 40 H 11.151022 10.207424 12.381737 11.535249 12.558781 41 H 11.193726 9.449263 12.122593 10.524525 11.819428 42 H 9.270974 8.448565 10.383621 9.653964 10.558271 43 H 2.929450 4.299339 4.257879 5.300037 5.282876 44 H 9.812788 8.162362 10.524520 8.998514 10.153342 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279975 3.311366 0.000000 34 H 9.881799 2.593476 1.778241 0.000000 35 H 8.298189 3.058453 4.283873 4.731155 0.000000 36 H 10.024258 2.492571 4.743946 4.530551 1.775879 37 H 9.105300 2.474347 4.898132 4.856638 1.774418 38 H 8.656541 4.034875 2.572727 3.479123 3.481584 39 H 10.487015 4.307073 4.508513 4.617231 3.520233 40 H 13.918212 4.511746 6.141407 4.678048 6.461733 41 H 12.964783 5.797370 6.571423 6.157468 5.546197 42 H 11.838508 4.756467 3.632027 2.540593 6.742342 43 H 6.622788 5.156422 4.671934 5.293521 5.938730 44 H 11.138757 6.907503 4.774814 5.187907 7.120419 45 H 4.583627 6.828197 6.012201 7.076400 6.644681 46 H 4.597344 5.589871 4.283449 5.827729 3.960753 47 H 2.675814 8.947575 7.746780 9.088820 8.163858 48 H 2.675812 8.059998 6.517784 8.175842 6.188192 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980114 4.815738 0.000000 39 H 3.152687 4.691578 2.393514 0.000000 40 H 4.970417 6.179291 6.022928 4.948348 0.000000 41 H 4.520315 6.286939 4.733636 2.493933 4.298068 42 H 6.245965 7.042943 4.522045 5.253998 4.318962 43 H 6.830347 5.623618 6.644748 8.319430 9.355959 44 H 7.183446 8.308053 3.708325 4.557421 6.825431 45 H 7.949731 6.655163 7.500147 9.294538 11.201776 46 H 5.631621 5.100239 4.219367 5.944361 9.440624 47 H 9.706824 8.492898 8.836168 10.724669 13.291486 48 H 7.932193 7.349005 6.309683 8.009350 11.864023 41 42 43 44 45 41 H 0.000000 42 H 6.041834 0.000000 43 H 10.463836 7.606676 0.000000 44 H 5.539515 4.166573 9.360729 0.000000 45 H 11.637238 9.364739 2.295241 10.334951 0.000000 46 H 8.426139 7.828047 4.765986 7.323355 4.294927 47 H 13.175609 11.237150 4.714640 11.497315 2.454824 48 H 10.460094 10.014923 6.315970 8.904759 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238274528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817107654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3183 2873. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1630 980. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000560 -0.000003419 -0.000002295 2 9 0.000000374 -0.000002271 -0.000000371 3 9 -0.000000336 0.000002006 0.000000468 4 8 -0.000000301 0.000001607 0.000000598 5 7 0.000000200 -0.000000879 0.000003385 6 7 -0.000000023 -0.000000434 -0.000001640 7 7 0.000000088 0.000000723 0.000004239 8 7 0.000000171 -0.000000889 0.000005588 9 7 -0.000000297 0.000001930 -0.000000611 10 6 -0.000000025 0.000000190 0.000000166 11 6 0.000000037 -0.000000408 -0.000001766 12 6 0.000000282 -0.000001307 0.000001535 13 6 -0.000000114 0.000000647 0.000000203 14 6 -0.000000273 0.000001170 -0.000003079 15 6 0.000000201 -0.000001217 -0.000001868 16 6 0.000000116 -0.000000569 -0.000000064 17 6 -0.000000379 0.000002406 0.000000630 18 6 0.000000180 -0.000001516 -0.000001783 19 6 0.000000046 -0.000000186 0.000000049 20 6 -0.000000479 0.000002887 0.000000665 21 6 0.000000351 -0.000001726 0.000004140 22 6 0.000000523 -0.000003282 -0.000002107 23 6 -0.000000296 0.000001559 0.000000395 24 6 0.000000128 -0.000000794 -0.000001546 25 6 0.000000025 0.000000687 0.000005553 26 6 0.000000339 -0.000001753 -0.000002007 27 6 -0.000000155 0.000000922 -0.000000898 28 6 0.000000150 -0.000001009 -0.000001906 29 6 -0.000000146 0.000001565 -0.000000504 30 6 -0.000000049 0.000000640 -0.000001095 31 6 -0.000000511 0.000001262 -0.000000637 32 1 0.000000210 -0.000001396 -0.000002168 33 1 0.000000301 -0.000001491 0.000001621 34 1 0.000000470 -0.000002547 0.000001075 35 1 -0.000000441 0.000002168 -0.000002715 36 1 -0.000000370 0.000001740 -0.000003045 37 1 -0.000000215 0.000000699 -0.000004436 38 1 -0.000000273 0.000001793 0.000001904 39 1 -0.000000564 0.000003421 0.000000805 40 1 0.000000200 -0.000001184 -0.000000188 41 1 -0.000000725 0.000004233 0.000000947 42 1 0.000000554 -0.000002870 0.000003696 43 1 0.000000723 -0.000004369 -0.000002324 44 1 -0.000000134 0.000001639 0.000006583 45 1 0.000000466 -0.000003059 -0.000002593 46 1 -0.000000315 0.000001628 -0.000000465 47 1 0.000000248 -0.000001823 -0.000002142 48 1 -0.000000522 0.000002879 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006583 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000075 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 72 DE= -1.82D-12 DEPred=-6.78D-12 R= 2.68D-01 Trust test= 2.68D-01 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00150 0.00302 0.00319 0.00564 0.00635 Eigenvalues --- 0.00891 0.00938 0.01237 0.01442 0.01505 Eigenvalues --- 0.01727 0.01861 0.01959 0.02099 0.02104 Eigenvalues --- 0.02148 0.02161 0.02176 0.02196 0.02208 Eigenvalues --- 0.02211 0.02216 0.02226 0.02245 0.02257 Eigenvalues --- 0.02269 0.02280 0.02290 0.02318 0.02473 Eigenvalues --- 0.02514 0.02696 0.02854 0.03313 0.03934 Eigenvalues --- 0.04949 0.05263 0.05268 0.05560 0.05612 Eigenvalues --- 0.05701 0.05997 0.06392 0.06524 0.07020 Eigenvalues --- 0.07678 0.08315 0.08558 0.09320 0.12356 Eigenvalues --- 0.14513 0.15312 0.15682 0.15935 0.15977 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16027 0.16100 0.16163 0.16434 0.17089 Eigenvalues --- 0.17599 0.19528 0.20289 0.21974 0.22229 Eigenvalues --- 0.22850 0.22936 0.23319 0.23906 0.24042 Eigenvalues --- 0.24265 0.24736 0.24839 0.25004 0.25233 Eigenvalues --- 0.25449 0.25854 0.26287 0.26598 0.27376 Eigenvalues --- 0.28614 0.29215 0.29718 0.30691 0.32014 Eigenvalues --- 0.32556 0.32828 0.34036 0.34514 0.34525 Eigenvalues --- 0.34587 0.34656 0.34818 0.35007 0.35099 Eigenvalues --- 0.35468 0.35489 0.35556 0.35594 0.35648 Eigenvalues --- 0.35729 0.35817 0.36041 0.36068 0.36233 Eigenvalues --- 0.36646 0.40345 0.41434 0.42105 0.42634 Eigenvalues --- 0.42950 0.43578 0.44346 0.45855 0.46513 Eigenvalues --- 0.46685 0.46896 0.47571 0.47783 0.47948 Eigenvalues --- 0.48007 0.49098 0.49979 0.50350 0.52000 Eigenvalues --- 0.52476 0.53587 0.55208 0.56452 0.61254 Eigenvalues --- 0.64551 0.65761 1.28796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.43718359D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46044 0.53956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 0.00000 3.12250 D5 -2.84319 -0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75744 0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35575 -0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 -0.00000 -0.00000 -0.00001 -0.00001 3.03743 D9 0.00982 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00001 -0.00001 -1.02795 D11 1.05842 -0.00000 -0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00001 -0.00001 3.12153 D13 1.97339 -0.00000 -0.00001 -0.00002 -0.00003 1.97336 D14 -2.22344 -0.00000 -0.00001 -0.00002 -0.00003 -2.22347 D15 -0.16032 -0.00000 -0.00001 -0.00002 -0.00003 -0.16034 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13214 D18 -3.02903 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11910 -0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 -0.00000 -0.00000 -0.00001 -0.00001 1.25050 D32 -2.98703 -0.00000 -0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 -0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00001 -0.00001 1.22534 D36 1.17484 -0.00000 -0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 -0.00000 -0.00001 -0.00001 -0.89101 D39 1.23015 0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00001 -0.00001 -3.07156 D49 0.06359 -0.00000 -0.00000 -0.00001 -0.00001 0.06358 D50 1.14877 -0.00000 -0.00000 -0.00001 -0.00001 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00001 -0.00001 -1.99929 D52 -0.96993 -0.00000 -0.00000 -0.00001 -0.00001 -0.96994 D53 2.16521 -0.00000 -0.00000 -0.00001 -0.00001 2.16520 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 -0.00000 -0.00000 -0.00000 -0.00000 1.92999 D64 -1.22227 -0.00000 -0.00000 -0.00000 -0.00000 -1.22228 D65 -2.17096 -0.00000 -0.00000 -0.00000 -0.00000 -2.17096 D66 0.95996 -0.00000 -0.00000 -0.00000 -0.00000 0.95996 D67 -0.10475 -0.00000 -0.00000 -0.00000 -0.00000 -0.10476 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00000 3.02616 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92634 -0.00000 -0.00000 0.00001 0.00001 -2.92633 D90 0.21688 -0.00000 -0.00000 0.00001 0.00001 0.21689 D91 0.22992 -0.00000 -0.00000 0.00001 0.00001 0.22993 D92 -2.91004 -0.00000 -0.00001 0.00001 0.00001 -2.91004 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 -0.00000 0.00000 0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 0.00000 0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.669203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701251 2.596202 2 9 0 -3.549689 -0.999973 1.766483 3 9 0 -6.991846 -0.956896 -1.399040 4 8 0 -0.814828 0.236538 -1.265597 5 7 0 -2.119253 2.019137 0.700709 6 7 0 1.555790 -1.052664 0.249856 7 7 0 -1.848968 2.725781 -0.421551 8 7 0 -3.658843 3.572140 0.623487 9 7 0 8.633209 0.990204 -1.670520 10 6 0 -1.514161 -0.222346 -0.134553 11 6 0 -0.878707 -1.580821 0.288851 12 6 0 -1.367246 0.817530 1.004073 13 6 0 -2.998763 -0.433023 -0.467693 14 6 0 -0.818957 -2.561841 -0.886515 15 6 0 0.489518 -1.408356 0.897829 16 6 0 -3.943042 -0.806171 0.487311 17 6 0 -3.470910 -0.247420 -1.767012 18 6 0 2.659049 -0.984243 1.074820 19 6 0 -5.286131 -0.988499 0.208111 20 6 0 -4.810063 -0.419733 -2.100289 21 6 0 -3.203871 2.529751 1.300519 22 6 0 2.417617 -1.300334 2.383225 23 6 0 -5.695384 -0.787370 -1.100691 24 6 0 3.954104 -0.573982 0.498414 25 6 0 -2.799315 3.644594 -0.421966 26 6 0 5.152287 -0.726564 1.207337 27 6 0 3.990553 -0.017051 -0.785832 28 6 0 6.357725 -0.323895 0.655572 29 6 0 5.190592 0.387120 -1.349170 30 6 0 6.379797 0.236067 -0.627274 31 6 0 7.626001 0.652853 -1.204350 32 1 0 -1.530181 -1.997606 1.061719 33 1 0 -0.313104 1.081633 1.107618 34 1 0 -1.735299 0.429382 1.952644 35 1 0 -0.160354 -2.178869 -1.666807 36 1 0 -1.815119 -2.714646 -1.308423 37 1 0 -0.436389 -3.527049 -0.546640 38 1 0 -1.012753 1.183336 -1.366055 39 1 0 -2.758112 0.033464 -2.532429 40 1 0 -5.983031 -1.275026 0.985228 41 1 0 -5.163960 -0.273218 -3.113417 42 1 0 -3.613239 2.120630 2.212736 43 1 0 3.102535 -1.307157 3.218086 44 1 0 -2.866925 4.390562 -1.200585 45 1 0 5.152790 -1.174159 2.194898 46 1 0 3.064277 0.097094 -1.336168 47 1 0 7.280723 -0.446826 1.210493 48 1 0 5.210258 0.819990 -2.342868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447626 0.000000 3 F 8.755399 4.676627 0.000000 4 O 4.599863 4.266373 6.292666 0.000000 5 N 5.073737 3.506715 6.083410 2.957286 0.000000 6 N 2.560113 5.326242 8.705751 3.094910 4.810942 7 N 5.960617 4.643403 6.400530 2.824569 1.353465 8 N 7.159250 4.714083 5.975927 4.773186 2.188177 9 N 9.348028 12.813930 15.748246 9.486694 11.058791 10 C 3.851055 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107239 6.372498 2.392318 3.829919 12 C 3.663059 2.940688 6.368647 2.407098 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855133 14 C 3.920868 4.115183 6.398679 2.823942 5.019502 15 C 1.745042 4.151690 7.839019 3.014533 4.311872 16 C 5.234258 1.352246 3.588348 3.734388 3.369586 17 C 6.251327 3.613604 3.610506 2.745979 3.613018 18 C 2.534341 6.247166 9.962957 4.362991 5.656185 19 C 6.542599 2.333214 2.343800 4.864678 4.395184 20 C 7.400051 4.108181 2.353821 4.133921 4.586298 21 C 5.942891 3.577103 5.813182 4.189427 1.340483 22 C 1.715557 6.006608 10.146993 5.111221 5.867958 23 C 7.497714 3.587463 1.341106 4.989530 4.889809 24 C 3.981610 7.622099 11.115790 5.148921 6.606879 25 C 7.097818 5.188870 6.301246 4.032957 2.089257 26 C 4.705625 8.724207 12.422810 6.530653 7.789149 27 C 4.968943 8.020955 11.039585 4.835925 6.609508 28 C 6.079612 9.992400 13.521581 7.446509 8.794941 29 C 6.287203 9.382103 12.256455 6.007889 7.765264 30 C 6.759436 10.288468 13.446919 7.222886 8.785028 31 C 8.190471 11.681342 14.707503 8.451311 10.023271 32 H 2.775272 2.360165 6.080148 3.304472 4.075728 33 H 3.334485 3.904187 7.419201 2.568670 2.075250 34 H 3.346093 2.317267 6.386458 3.352840 2.059632 35 H 4.387977 4.966374 6.945085 2.534462 5.202467 36 H 4.787576 3.924779 5.467760 3.116394 5.151486 37 H 3.827538 4.629178 7.092692 3.850286 5.928581 38 H 5.212906 4.584287 6.350688 0.972467 2.488859 39 H 6.458471 4.491685 4.493316 2.328617 3.847624 40 H 6.949011 2.570441 2.608380 5.836212 5.085395 41 H 8.352870 5.191095 2.597628 4.752814 5.391909 42 H 5.822987 3.152990 5.825040 4.845586 2.128032 43 H 2.452440 6.815688 11.105722 6.150784 6.683449 44 H 8.043861 6.190924 6.756454 4.633708 3.130110 45 H 4.439282 8.714759 12.667114 7.041133 8.081605 46 H 4.898210 7.387459 10.111403 3.882252 5.891697 47 H 6.780241 10.858772 14.518128 8.493288 9.731413 48 H 7.108252 9.845594 12.366870 6.148381 8.026397 6 7 8 9 10 6 N 0.000000 7 N 5.130284 0.000000 8 N 6.980029 2.254789 0.000000 9 N 7.612556 10.698046 12.768062 0.000000 10 C 3.203403 2.980925 4.424072 10.334340 0.000000 11 C 2.491434 4.471342 5.864653 10.046185 1.558374 12 C 3.551141 2.430202 3.603351 10.353374 1.548998 13 C 4.652180 3.361874 4.203298 11.780286 1.536037 14 C 3.034531 5.407038 6.926094 10.127938 2.553819 15 C 1.297429 4.929540 6.487642 8.869566 2.546990 16 C 5.509474 4.205456 4.389638 12.885856 2.574303 17 C 5.475754 3.644294 4.509861 12.167609 2.548415 18 C 1.379286 6.027075 7.802570 6.864832 4.411208 19 C 6.842349 5.099651 4.860045 14.184236 3.864217 20 C 6.815267 4.634706 4.967828 13.523837 3.842662 21 C 6.049129 2.199935 1.323611 12.300965 3.533920 22 C 2.314163 6.502316 7.985051 7.766143 4.791674 23 C 7.380642 5.253415 5.111322 14.449672 4.328429 24 C 2.458217 6.738726 8.669656 5.389339 5.515996 25 C 6.440691 1.321883 1.355364 11.802850 4.085027 26 C 3.736027 7.974305 9.821189 4.831787 6.818829 27 C 2.841341 6.461876 8.566314 4.832337 5.546908 28 C 4.873837 8.821028 10.747639 3.509329 7.912091 29 C 4.223938 7.475643 9.609799 3.509784 6.841086 30 C 5.069638 8.599626 10.652139 2.595178 7.922593 31 C 6.470778 9.730614 11.798768 1.159995 9.244079 32 H 3.327951 4.961059 5.978739 10.940139 2.140765 33 H 2.963738 2.720379 4.198926 9.368186 2.164691 34 H 3.990891 3.305023 3.917092 10.997626 2.197736 35 H 2.808395 5.334573 7.110484 9.347180 2.829943 36 H 4.068593 5.512344 6.830467 11.091645 2.771301 37 H 3.275021 6.411623 7.883647 10.194424 3.500352 38 H 3.769386 1.992607 4.082457 9.652697 1.934929 39 H 5.246955 3.539903 4.826318 11.463875 2.713423 40 H 7.577865 5.922496 5.387739 15.027266 4.725764 41 H 7.554745 5.218171 5.569256 13.929826 4.711396 42 H 6.375072 3.227743 2.152829 12.897016 3.924975 43 H 3.356721 7.350437 8.732452 7.730762 5.807829 44 H 7.161906 2.101101 2.150392 12.001515 4.923954 45 H 4.091010 8.430893 10.131217 5.633759 7.126045 46 H 2.472438 5.646813 7.817707 5.649994 4.744261 47 H 5.836499 9.802054 11.669223 3.492064 8.899973 48 H 4.856355 7.560170 9.748566 3.492509 7.154085 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910894 3.075521 0.000000 15 C 1.507526 2.900590 3.870921 2.495299 0.000000 16 C 3.166958 3.088394 1.393893 3.837927 4.492075 17 C 3.567079 3.638466 1.394848 3.628315 4.912650 18 C 3.672788 4.411626 5.890164 4.293272 2.217671 19 C 4.447781 4.387820 2.448943 4.860993 5.831819 20 C 4.744647 4.798007 2.438515 4.689435 6.168601 21 C 4.829769 2.528393 3.456396 6.032846 5.414052 22 C 3.915460 4.551109 6.182001 4.770536 2.436316 23 C 5.075507 5.073314 2.792492 5.193665 6.529373 24 C 4.941022 5.523474 7.021082 5.352730 3.585955 25 C 5.612393 3.475154 4.082747 6.531267 6.171756 26 C 6.160053 6.702973 8.326554 6.588490 4.722505 27 C 5.225898 5.710192 7.008908 5.442195 4.126463 28 C 7.353930 7.816615 9.424303 7.674060 5.972487 29 C 6.587283 6.980562 8.277390 6.710075 5.511156 30 C 7.538318 7.938266 9.403751 7.727713 6.302813 31 C 8.919025 9.261897 10.705484 9.041714 7.719918 32 H 1.093368 2.820437 2.635101 2.149375 2.110275 33 H 2.842349 1.091645 3.462449 4.184179 2.624549 34 H 2.746429 1.088995 2.863236 4.224680 3.072413 35 H 2.167554 4.191491 3.541528 1.090542 2.755609 36 H 2.171109 4.245527 2.704375 1.092563 3.447505 37 H 2.163675 4.706014 4.018082 1.092474 2.726289 38 H 3.224477 2.424250 2.713652 3.780723 3.754844 39 H 3.754691 3.880221 2.130412 3.633863 4.938888 40 H 5.160677 5.068000 3.424297 5.641540 6.474512 41 H 5.625713 5.706005 3.422495 5.392211 7.024275 42 H 4.987960 2.864161 3.752789 6.272073 5.569141 43 H 4.950312 5.421724 7.181568 5.813784 3.495954 44 H 6.467523 4.458264 4.880726 7.254566 7.021147 45 H 6.338559 6.920676 8.607351 6.861671 4.845962 46 H 4.582926 5.063018 6.147823 4.727751 3.726460 47 H 8.289249 8.742343 10.415581 8.629921 6.866059 48 H 7.054455 7.380080 8.513187 7.064643 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630573 6.796714 0.000000 19 C 1.383866 2.783045 7.992315 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512273 4.146533 6.839074 4.231696 4.779624 22 C 6.655575 7.280649 1.367525 8.010999 8.550831 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900567 7.769789 1.475712 9.254083 9.142629 25 C 4.684465 4.172285 7.311651 5.295924 4.835145 26 C 9.124132 9.134322 2.510018 10.489406 10.501568 27 C 8.073757 7.529224 2.484027 9.380219 8.907345 28 C 10.313424 10.123083 3.780480 11.671388 11.503192 29 C 9.392545 8.694760 3.763652 10.680786 10.061227 30 C 10.435017 9.928201 4.269689 11.759733 11.305432 31 C 11.782751 11.147578 5.704850 13.092450 12.514345 32 H 2.751611 3.851143 4.310073 3.981721 4.821370 33 H 4.138242 4.472317 3.619753 5.461279 5.724283 34 H 2.923684 4.160078 4.698851 4.202642 5.157659 35 H 4.564346 3.834099 4.110071 5.586224 4.990216 36 H 3.375647 3.006519 5.356522 4.162618 3.855304 37 H 4.557284 4.631802 4.321659 5.525747 5.585540 38 H 3.997462 2.872345 4.913085 5.045457 4.186704 39 H 3.350802 1.082976 6.587383 3.865986 2.145374 40 H 2.151581 3.865431 8.647436 1.082440 3.409956 41 H 3.839260 2.163305 8.902043 3.399868 1.083115 42 H 3.413507 4.633176 7.090606 4.060022 5.146652 43 H 7.572865 8.317717 2.212361 8.918028 9.575063 44 H 5.568937 4.711318 8.037562 6.063934 5.265377 45 H 9.262043 9.535396 2.740325 10.627929 10.875487 46 H 7.296814 6.558428 2.673269 8.561112 7.928191 47 H 11.252778 11.158087 4.654792 12.618399 12.535913 48 H 9.717882 8.765480 4.630823 10.952275 10.099633 21 22 23 24 25 21 C 0.000000 22 C 6.887883 0.000000 23 C 4.793405 8.844297 0.000000 24 C 7.843031 2.537891 9.783419 0.000000 25 C 2.091290 7.716073 5.337620 8.015744 0.000000 26 C 8.968703 3.031557 11.090655 1.400534 9.218981 27 C 7.911940 3.763491 9.721620 1.400282 7.722846 28 C 9.999168 4.411651 12.189204 2.421701 10.037996 29 C 9.059732 4.946480 10.951970 2.422021 8.678102 30 C 10.041118 5.207926 12.127717 2.794161 9.793686 31 C 11.273120 6.619131 13.399413 4.229344 10.874274 32 H 4.832725 4.221099 4.846607 5.693980 5.970464 33 H 3.238949 3.841585 6.110543 4.617494 3.884539 34 H 2.644527 4.519295 5.146418 5.957418 4.136242 35 H 6.343431 4.880626 5.735269 4.918598 6.513559 36 H 6.019876 5.791770 4.337511 6.413348 6.495720 37 H 6.910555 4.657008 5.955655 5.393438 7.551914 38 H 3.704653 5.656249 5.087350 5.588746 3.184478 39 H 4.595828 7.261600 3.369154 7.389780 4.182823 40 H 4.722231 8.516216 2.161390 9.973721 6.026517 41 H 5.584032 9.420634 2.144255 9.811976 5.308927 42 H 1.080325 6.935653 4.875510 8.213678 3.150650 43 H 7.626905 1.079885 9.814550 2.942674 8.520660 44 H 3.135550 8.553150 5.900944 8.605797 1.080411 45 H 9.184369 2.744550 11.344310 2.162202 9.659416 46 H 7.222161 4.025525 8.807348 2.146585 6.913915 47 H 10.899303 5.074797 13.184721 3.404353 11.000536 48 H 9.327117 5.884774 11.093224 3.404991 8.707554 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803832 6.149354 8.073743 7.527822 8.391051 33 H 5.757605 4.828429 6.832262 6.067028 6.965612 34 H 7.023569 6.362699 8.230847 7.672792 8.517519 35 H 6.212410 4.762310 7.163778 5.942879 7.048837 36 H 7.669828 6.423080 8.738898 7.661763 8.736551 37 H 6.492492 5.654655 7.606937 6.901282 7.786394 38 H 6.948221 5.177901 7.789907 6.254257 7.489519 39 H 8.782818 6.971201 9.663827 8.044071 9.336597 40 H 11.151029 10.207426 12.381744 11.535251 12.558785 41 H 11.193720 9.449253 12.122585 10.524513 11.819416 42 H 9.271018 8.448594 10.383669 9.653998 10.558314 43 H 2.929451 4.299338 4.257880 5.300036 5.282876 44 H 9.812789 8.162358 10.524523 8.998512 10.153343 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408224 2.157638 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280002 3.311359 0.000000 34 H 9.881826 2.593471 1.778241 0.000000 35 H 8.298182 3.058453 4.283881 4.731157 0.000000 36 H 10.024252 2.492571 4.743948 4.530546 1.775879 37 H 9.105289 2.474347 4.898134 4.856637 1.774418 38 H 8.656536 4.034875 2.572725 3.479122 3.481588 39 H 10.487004 4.307082 4.508511 4.617226 3.520237 40 H 13.918216 4.511746 6.141409 4.678048 6.461718 41 H 12.964769 5.797381 6.571421 6.157463 5.546193 42 H 11.838554 4.756453 3.632037 2.540596 6.742326 43 H 6.622788 5.156423 4.671935 5.293538 5.938729 44 H 11.138761 6.907504 4.774811 5.187908 7.120416 45 H 4.583627 6.828196 6.012218 7.076425 6.644675 46 H 4.597344 5.589873 4.283469 5.827746 3.960754 47 H 2.675814 8.947574 7.746803 9.088848 8.163850 48 H 2.675812 8.059999 6.517809 8.175864 6.188189 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980123 4.815741 0.000000 39 H 3.152703 4.691589 2.393515 0.000000 40 H 4.970396 6.179276 6.022935 4.948349 0.000000 41 H 4.520322 6.286945 4.733640 2.493933 4.298068 42 H 6.245934 7.042926 4.522034 5.253959 4.318933 43 H 6.830346 5.623617 6.644734 8.319427 9.355972 44 H 7.183448 8.308051 3.708320 4.557406 6.825452 45 H 7.949724 6.655152 7.500139 9.294533 11.201785 46 H 5.631622 5.100238 4.219358 5.944351 9.440624 47 H 9.706816 8.492886 8.836162 10.724661 13.291495 48 H 7.932191 7.349001 6.309679 8.009337 11.864023 41 42 43 44 45 41 H 0.000000 42 H 6.041784 0.000000 43 H 10.463838 7.606712 0.000000 44 H 5.539508 4.166573 9.360722 0.000000 45 H 11.637234 9.364785 2.295244 10.334953 0.000000 46 H 8.426128 7.828067 4.765985 7.323347 4.294927 47 H 13.175601 11.237202 4.714642 11.497320 2.454825 48 H 10.460079 10.014953 6.315969 8.904756 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237639853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816472641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2274 1748. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000518 -0.000003486 -0.000002322 2 9 0.000000393 -0.000002234 -0.000000312 3 9 -0.000000321 0.000002024 0.000000489 4 8 -0.000000312 0.000001652 0.000000695 5 7 0.000000071 -0.000000912 0.000003094 6 7 0.000000015 -0.000000435 -0.000001522 7 7 -0.000000256 0.000000302 0.000003940 8 7 0.000000472 -0.000000683 0.000005788 9 7 -0.000000544 0.000001893 -0.000000454 10 6 0.000000020 0.000000133 0.000000196 11 6 -0.000000001 -0.000000326 -0.000001832 12 6 0.000000330 -0.000001352 0.000001505 13 6 -0.000000113 0.000000706 0.000000173 14 6 -0.000000262 0.000001149 -0.000003107 15 6 0.000000242 -0.000001215 -0.000001871 16 6 0.000000131 -0.000000552 -0.000000013 17 6 -0.000000377 0.000002398 0.000000624 18 6 0.000000222 -0.000001484 -0.000001804 19 6 -0.000000036 -0.000000120 -0.000000025 20 6 -0.000000494 0.000002834 0.000000692 21 6 0.000000514 -0.000001539 0.000004359 22 6 0.000000563 -0.000003276 -0.000002175 23 6 -0.000000266 0.000001582 0.000000388 24 6 0.000000159 -0.000000835 -0.000001557 25 6 0.000000026 0.000000614 0.000005596 26 6 0.000000206 -0.000001753 -0.000002112 27 6 -0.000000196 0.000000881 -0.000000791 28 6 0.000000030 -0.000001130 -0.000001642 29 6 -0.000000423 0.000001567 -0.000000569 30 6 -0.000000252 0.000000605 -0.000000987 31 6 0.000000235 0.000001480 -0.000001020 32 1 0.000000189 -0.000001411 -0.000002134 33 1 0.000000315 -0.000001470 0.000001638 34 1 0.000000442 -0.000002556 0.000001074 35 1 -0.000000437 0.000002175 -0.000002706 36 1 -0.000000369 0.000001727 -0.000003053 37 1 -0.000000199 0.000000695 -0.000004455 38 1 -0.000000290 0.000001813 0.000001894 39 1 -0.000000583 0.000003345 0.000000774 40 1 0.000000204 -0.000001143 -0.000000181 41 1 -0.000000706 0.000004202 0.000000950 42 1 0.000000574 -0.000002809 0.000003770 43 1 0.000000719 -0.000004352 -0.000002327 44 1 -0.000000181 0.000001623 0.000006556 45 1 0.000000483 -0.000003073 -0.000002585 46 1 -0.000000295 0.000001622 -0.000000469 47 1 0.000000321 -0.000001805 -0.000002137 48 1 -0.000000483 0.000002933 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006556 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000118 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 73 DE= 1.41D-11 DEPred=-2.67D-11 R=-5.28D-01 Trust test=-5.28D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00162 0.00287 0.00355 0.00501 0.00706 Eigenvalues --- 0.00873 0.00957 0.01155 0.01435 0.01509 Eigenvalues --- 0.01745 0.01878 0.01977 0.02101 0.02102 Eigenvalues --- 0.02145 0.02160 0.02173 0.02197 0.02206 Eigenvalues --- 0.02214 0.02217 0.02234 0.02242 0.02254 Eigenvalues --- 0.02270 0.02279 0.02289 0.02320 0.02463 Eigenvalues --- 0.02511 0.02701 0.02927 0.03390 0.03976 Eigenvalues --- 0.04977 0.05143 0.05264 0.05546 0.05612 Eigenvalues --- 0.05694 0.06030 0.06400 0.06527 0.06964 Eigenvalues --- 0.07719 0.08324 0.08484 0.09313 0.12276 Eigenvalues --- 0.14666 0.15170 0.15625 0.15945 0.15970 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16032 0.16105 0.16157 0.16436 0.17110 Eigenvalues --- 0.17789 0.19467 0.19919 0.21985 0.22227 Eigenvalues --- 0.22865 0.23055 0.23403 0.23949 0.24109 Eigenvalues --- 0.24277 0.24775 0.24834 0.24989 0.25230 Eigenvalues --- 0.25644 0.25868 0.26173 0.26780 0.27317 Eigenvalues --- 0.28522 0.29202 0.29758 0.30555 0.32059 Eigenvalues --- 0.32468 0.32742 0.33647 0.34514 0.34527 Eigenvalues --- 0.34583 0.34648 0.34714 0.34923 0.35141 Eigenvalues --- 0.35423 0.35490 0.35554 0.35582 0.35657 Eigenvalues --- 0.35740 0.35821 0.36043 0.36071 0.36219 Eigenvalues --- 0.36450 0.40603 0.41353 0.42157 0.42653 Eigenvalues --- 0.42993 0.43556 0.44456 0.45956 0.46361 Eigenvalues --- 0.46634 0.46850 0.47544 0.47794 0.47909 Eigenvalues --- 0.48010 0.49208 0.50143 0.50410 0.51954 Eigenvalues --- 0.52485 0.53586 0.55186 0.56449 0.61088 Eigenvalues --- 0.64166 0.65442 1.28864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.02390933D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52386 0.47614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 -0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 0.00000 2.64663 R41 2.64615 -0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D3 -0.00529 0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 -0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 -0.00000 -0.00001 -0.00002 -2.84320 D6 -0.75743 -0.00000 -0.00000 -0.00001 -0.00002 -0.75745 D7 1.35576 -0.00000 -0.00000 -0.00001 -0.00002 1.35574 D8 3.03743 0.00000 0.00000 0.00000 0.00001 3.03744 D9 0.00983 0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 0.00000 0.00001 0.00001 0.00002 -1.02793 D11 1.05841 0.00000 0.00001 0.00001 0.00002 1.05842 D12 3.12153 0.00000 0.00001 0.00001 0.00002 3.12155 D13 1.97336 0.00000 0.00001 0.00001 0.00003 1.97339 D14 -2.22347 0.00000 0.00001 0.00001 0.00003 -2.22344 D15 -0.16034 0.00000 0.00001 0.00001 0.00003 -0.16032 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13214 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 -0.00001 -0.00000 -0.00001 -3.02902 D19 0.11912 -0.00000 -0.00001 -0.00000 -0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13411 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00001 -0.92118 D31 1.25050 0.00000 0.00000 0.00000 0.00001 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00001 -2.98703 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99199 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22534 0.00000 0.00000 0.00000 0.00001 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00001 1.17484 D37 -2.93666 0.00000 0.00000 0.00000 0.00001 -2.93665 D38 -0.89101 0.00000 0.00000 0.00000 0.00001 -0.89100 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23016 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00001 -2.99823 D43 1.20080 -0.00000 0.00000 0.00000 0.00001 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00001 -0.90639 D45 -0.88803 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00001 -2.97218 D47 1.20381 0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07156 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06358 0.00000 0.00000 0.00001 0.00001 0.06360 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96994 0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16520 0.00000 0.00000 0.00001 0.00001 2.16522 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 -0.00001 -0.00001 1.92998 D64 -1.22228 0.00000 0.00000 -0.00000 -0.00000 -1.22228 D65 -2.17096 0.00000 0.00000 -0.00001 -0.00001 -2.17097 D66 0.95996 0.00000 0.00000 -0.00000 -0.00000 0.95995 D67 -0.10476 0.00000 0.00000 -0.00001 -0.00000 -0.10476 D68 3.02616 0.00000 0.00000 -0.00000 -0.00000 3.02616 D69 -0.00454 0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92633 -0.00000 -0.00000 -0.00004 -0.00005 -2.92638 D90 0.21689 -0.00000 -0.00000 -0.00004 -0.00004 0.21684 D91 0.22993 -0.00000 -0.00000 -0.00004 -0.00005 0.22988 D92 -2.91004 0.00000 -0.00000 -0.00004 -0.00005 -2.91008 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.117013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763208 -1.701263 2.596189 2 9 0 -3.549687 -0.999954 1.766484 3 9 0 -6.991852 -0.956884 -1.399031 4 8 0 -0.814831 0.236539 -1.265609 5 7 0 -2.119247 2.019131 0.700714 6 7 0 1.555789 -1.052670 0.249847 7 7 0 -1.848989 2.725771 -0.421554 8 7 0 -3.658827 3.572146 0.623534 9 7 0 8.633211 0.990212 -1.670504 10 6 0 -1.514160 -0.222348 -0.134563 11 6 0 -0.878707 -1.580826 0.288833 12 6 0 -1.367235 0.817524 1.004066 13 6 0 -2.998764 -0.433020 -0.467698 14 6 0 -0.818955 -2.561838 -0.886539 15 6 0 0.489515 -1.408365 0.897816 16 6 0 -3.943043 -0.806158 0.487312 17 6 0 -3.470913 -0.247425 -1.767017 18 6 0 2.659046 -0.984249 1.074816 19 6 0 -5.286133 -0.988482 0.208116 20 6 0 -4.810067 -0.419735 -2.100290 21 6 0 -3.203844 2.529755 1.300555 22 6 0 2.417609 -1.300342 2.383218 23 6 0 -5.695388 -0.787361 -1.100687 24 6 0 3.954102 -0.573985 0.498414 25 6 0 -2.799328 3.644591 -0.421944 26 6 0 5.152277 -0.726517 1.207361 27 6 0 3.990561 -0.017102 -0.785853 28 6 0 6.357716 -0.323845 0.655601 29 6 0 5.190601 0.387070 -1.349188 30 6 0 6.379797 0.236069 -0.627267 31 6 0 7.626002 0.652857 -1.204339 32 1 0 -1.530184 -1.997616 1.061697 33 1 0 -0.313092 1.081627 1.107601 34 1 0 -1.735278 0.429372 1.952640 35 1 0 -0.160347 -2.178863 -1.666826 36 1 0 -1.815115 -2.714638 -1.308453 37 1 0 -0.436392 -3.527049 -0.546668 38 1 0 -1.012768 1.183334 -1.366070 39 1 0 -2.758117 0.033450 -2.532437 40 1 0 -5.983033 -1.275001 0.985236 41 1 0 -5.163966 -0.273227 -3.113418 42 1 0 -3.613188 2.120638 2.212784 43 1 0 3.102523 -1.307168 3.218083 44 1 0 -2.866956 4.390559 -1.200562 45 1 0 5.152774 -1.174071 2.194941 46 1 0 3.064291 0.097005 -1.336207 47 1 0 7.280707 -0.446735 1.210542 48 1 0 5.210274 0.819903 -2.342902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755389 4.676626 0.000000 4 O 4.599866 4.266373 6.292666 0.000000 5 N 5.073727 3.506693 6.083409 2.957289 0.000000 6 N 2.560113 5.326243 8.705753 3.094916 4.810939 7 N 5.960620 4.643373 6.400503 2.824569 1.353465 8 N 7.159233 4.714058 5.975946 4.773202 2.188177 9 N 9.348029 12.813924 15.748252 9.486699 11.058784 10 C 3.851052 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107250 6.372497 2.392318 3.829919 12 C 3.663050 2.940681 6.368650 2.407097 1.449622 13 C 5.014806 2.369915 4.133590 2.419615 2.855133 14 C 3.920870 4.115205 6.398686 2.823938 5.019503 15 C 1.745041 4.151692 7.839017 3.014537 4.311870 16 C 5.234251 1.352245 3.588348 3.734388 3.369574 17 C 6.251319 3.613604 3.610506 2.745979 3.613028 18 C 2.534342 6.247161 9.962956 4.362995 5.656176 19 C 6.542590 2.333214 2.343799 4.864677 4.395174 20 C 7.400043 4.108181 2.353821 4.133921 4.586306 21 C 5.942868 3.577086 5.813211 4.189441 1.340483 22 C 1.715557 6.006598 10.146986 5.111224 5.867946 23 C 7.497705 3.587464 1.341106 4.989529 4.889808 24 C 3.981610 7.622094 11.115791 5.148927 6.606871 25 C 7.097813 5.188839 6.301232 4.032967 2.089256 26 C 4.705624 8.724194 12.422810 6.530653 7.789116 27 C 4.968945 8.020958 11.039591 4.835937 6.609529 28 C 6.079612 9.992388 13.521583 7.446509 8.794911 29 C 6.287205 9.382105 12.256462 6.007900 7.765282 30 C 6.759437 10.288463 13.446923 7.222891 8.785021 31 C 8.190472 11.681336 14.707509 8.451316 10.023264 32 H 2.775273 2.360180 6.080141 3.304471 4.075728 33 H 3.334486 3.904184 7.419202 2.568665 2.075251 34 H 3.346072 2.317263 6.386467 3.352839 2.059632 35 H 4.387978 4.966394 6.945099 2.534460 5.202469 36 H 4.787579 3.924808 5.467770 3.116384 5.151487 37 H 3.827543 4.629201 7.092695 3.850284 5.928582 38 H 5.212916 4.584278 6.350674 0.972467 2.488865 39 H 6.458465 4.491685 4.493315 2.328617 3.847642 40 H 6.949003 2.570442 2.608379 5.836211 5.085381 41 H 8.352862 5.191096 2.597629 4.752813 5.391922 42 H 5.822953 3.152984 5.825094 4.845601 2.128032 43 H 2.452439 6.815675 11.105712 6.150787 6.683434 44 H 8.043862 6.190889 6.756426 4.633716 3.130110 45 H 4.439281 8.714741 12.667112 7.041131 8.081555 46 H 4.898213 7.387471 10.111411 3.882273 5.891747 47 H 6.780239 10.858755 14.518128 8.493287 9.731370 48 H 7.108255 9.845601 12.366881 6.148395 8.026433 6 7 8 9 10 6 N 0.000000 7 N 5.130294 0.000000 8 N 6.980029 2.254790 0.000000 9 N 7.612556 10.698063 12.768054 0.000000 10 C 3.203404 2.980919 4.424081 10.334338 0.000000 11 C 2.491434 4.471340 5.864658 10.046185 1.558374 12 C 3.551133 2.430203 3.603352 10.353360 1.548998 13 C 4.652182 3.361856 4.203312 11.780287 1.536037 14 C 3.034530 5.407032 6.926107 10.127937 2.553819 15 C 1.297429 4.929546 6.487640 8.869567 2.546990 16 C 5.509475 4.205428 4.389634 12.885856 2.574303 17 C 5.475755 3.644284 4.509897 12.167616 2.548415 18 C 1.379286 6.027085 7.802558 6.864832 4.411206 19 C 6.842351 5.099620 4.860044 14.184237 3.864217 20 C 6.815268 4.634690 4.967866 13.523846 3.842662 21 C 6.049121 2.199935 1.323611 12.300945 3.533930 22 C 2.314163 6.502323 7.985031 7.766145 4.791670 23 C 7.380644 5.253389 5.111342 14.449678 4.328429 24 C 2.458217 6.738739 8.669646 5.389339 5.515995 25 C 6.440700 1.321883 1.355364 11.802864 4.085029 26 C 3.736031 7.974295 9.821146 4.831787 6.818821 27 C 2.841336 6.461920 8.566342 4.832338 5.546914 28 C 4.873840 8.821022 10.747600 3.509329 7.912085 29 C 4.223934 7.475684 9.609825 3.509784 6.841091 30 C 5.069638 8.599643 10.652131 2.595178 7.922592 31 C 6.470778 9.730631 11.798760 1.159995 9.244077 32 H 3.327950 4.961054 5.978742 10.940138 2.140764 33 H 2.963728 2.720388 4.198923 9.368167 2.164690 34 H 3.990874 3.305023 3.917090 10.997603 2.197737 35 H 2.808392 5.334571 7.110501 9.347176 2.829945 36 H 4.068591 5.512331 6.830484 11.091642 2.771300 37 H 3.275022 6.411618 7.883657 10.194427 3.500352 38 H 3.769402 1.992609 4.082473 9.652713 1.934927 39 H 5.246956 3.539906 4.826366 11.463885 2.713422 40 H 7.577867 5.922462 5.387726 15.027266 4.725765 41 H 7.554747 5.218160 5.569304 13.929837 4.711396 42 H 6.375056 3.227743 2.152829 12.896979 3.924989 43 H 3.356721 7.350444 8.732425 7.730766 5.807825 44 H 7.161921 2.101101 2.150393 12.001543 4.923953 45 H 4.091017 8.430866 10.131150 5.633758 7.126034 46 H 2.472428 5.646887 7.817770 5.649995 4.744276 47 H 5.836503 9.802035 11.669164 3.492064 8.899963 48 H 4.856350 7.560232 9.748618 3.492509 7.154094 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528208 0.000000 14 C 1.532140 3.910893 3.075526 0.000000 15 C 1.507526 2.900585 3.870919 2.495299 0.000000 16 C 3.166963 3.088392 1.393893 3.837942 4.492075 17 C 3.567073 3.638471 1.394848 3.628309 4.912647 18 C 3.672788 4.411613 5.890163 4.293273 2.217671 19 C 4.447785 4.387819 2.448943 4.861008 5.831818 20 C 4.744643 4.798013 2.438515 4.689432 6.168598 21 C 4.829774 2.528393 3.456416 6.032859 5.414045 22 C 3.915460 4.551095 6.181996 4.770538 2.436316 23 C 5.075506 5.073317 2.792492 5.193672 6.529371 24 C 4.941022 5.523460 7.021082 5.352731 3.585955 25 C 5.612395 3.475155 4.082742 6.531270 6.171760 26 C 6.160057 6.702942 8.326550 6.588508 4.722508 27 C 5.225893 5.710200 7.008914 5.442175 4.126460 28 C 7.353933 7.816586 9.424300 7.674074 5.972489 29 C 6.587278 6.980567 8.277396 6.710058 5.511154 30 C 7.538318 7.938252 9.403752 7.727712 6.302813 31 C 8.919024 9.261883 10.705486 9.041713 7.719918 32 H 1.093368 2.820441 2.635097 2.149376 2.110275 33 H 2.842351 1.091645 3.462449 4.184176 2.624547 34 H 2.746427 1.088995 2.863241 4.224680 3.072399 35 H 2.167554 4.191488 3.541537 1.090542 2.755608 36 H 2.171109 4.245528 2.704381 1.092563 3.447505 37 H 2.163675 4.706013 4.018085 1.092474 2.726291 38 H 3.224478 2.424254 2.713642 3.780718 3.754855 39 H 3.754681 3.880229 2.130412 3.633848 4.938884 40 H 5.160683 5.067998 3.424297 5.641559 6.474513 41 H 5.625706 5.706012 3.422495 5.392203 7.024271 42 H 4.987967 2.864160 3.752822 6.272091 5.569128 43 H 4.950312 5.421709 7.181561 5.813786 3.495954 44 H 6.467524 4.458265 4.880715 7.254567 7.021154 45 H 6.338569 6.920632 8.607344 6.861702 4.845968 46 H 4.582915 5.063048 6.147835 4.727711 3.726455 47 H 8.289255 8.742304 10.415575 8.629944 6.866062 48 H 7.054447 7.380096 8.513196 7.064614 6.144346 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630570 6.796714 0.000000 19 C 1.383865 2.783045 7.992312 0.000000 20 C 2.756218 1.390718 8.135578 2.424634 0.000000 21 C 3.512278 4.146571 6.839054 4.231707 4.779665 22 C 6.655567 7.280644 1.367525 8.010991 8.550826 23 C 2.364911 2.384075 8.635285 1.385967 1.384971 24 C 7.900565 7.769792 1.475712 9.254082 9.142632 25 C 4.684442 4.172294 7.311655 5.295899 4.835149 26 C 9.124125 9.134323 2.510019 10.489400 10.501570 27 C 8.073762 7.529231 2.484028 9.380224 8.907352 28 C 10.313417 10.123085 3.780480 11.671384 11.503196 29 C 9.392549 8.694768 3.763653 10.680791 10.061236 30 C 10.435016 9.928206 4.269690 11.759733 11.305439 31 C 11.782751 11.147584 5.704850 13.092450 12.514352 32 H 2.751614 3.851132 4.310073 3.981721 4.821359 33 H 4.138241 4.472319 3.619740 5.461278 5.724285 34 H 2.923687 4.160087 4.698828 4.202647 5.157669 35 H 4.564364 3.834102 4.110070 5.586242 4.990223 36 H 3.375669 3.006507 5.356523 4.162638 3.855298 37 H 4.557298 4.631793 4.321664 5.525759 5.585533 38 H 3.997451 2.872335 4.913100 5.045443 4.186692 39 H 3.350802 1.082976 6.587384 3.865986 2.145374 40 H 2.151581 3.865430 8.647433 1.082440 3.409955 41 H 3.839261 2.163305 8.902043 3.399868 1.083115 42 H 3.413532 4.633226 7.090573 4.060058 5.146710 43 H 7.572855 8.317712 2.212361 8.918016 9.575057 44 H 5.568909 4.711320 8.037574 6.063899 5.265370 45 H 9.262032 9.535394 2.740327 10.627920 10.875488 46 H 7.296825 6.558439 2.673269 8.561122 7.928201 47 H 11.252769 11.158087 4.654792 12.618392 12.535915 48 H 9.717891 8.765492 4.630823 10.952283 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887854 0.000000 23 C 4.793434 8.844290 0.000000 24 C 7.843011 2.537892 9.783420 0.000000 25 C 2.091290 7.716070 5.337607 8.015751 0.000000 26 C 8.968653 3.031554 11.090654 1.400534 9.218961 27 C 7.911955 3.763495 9.721626 1.400282 7.722889 28 C 9.999120 4.411649 12.189204 2.421701 10.037980 29 C 9.059743 4.946484 10.951977 2.422021 8.678145 30 C 10.041099 5.207928 12.127721 2.794162 9.793698 31 C 11.273100 6.619132 13.399418 4.229345 10.874288 32 H 4.832730 4.221099 4.846601 5.693980 5.970462 33 H 3.238943 3.841576 6.110545 4.617478 3.884542 34 H 2.644524 4.519268 5.146427 5.957394 4.136240 35 H 6.343445 4.880626 5.735283 4.918596 6.513568 36 H 6.019896 5.791772 4.337520 6.413348 6.495720 37 H 6.910564 4.657014 5.955659 5.393442 7.551917 38 H 3.704666 5.656262 5.087337 5.588762 3.184488 39 H 4.595872 7.261598 3.369154 7.389784 4.182849 40 H 4.722233 8.516208 2.161390 9.973719 6.026484 41 H 5.584080 9.420630 2.144255 9.811980 5.308940 42 H 1.080325 6.935609 4.875562 8.213644 3.150649 43 H 7.626870 1.079885 9.814541 2.942676 8.520655 44 H 3.135549 8.553155 5.900919 8.605814 1.080411 45 H 9.184296 2.744543 11.344307 2.162203 9.659374 46 H 7.222209 4.025532 8.807358 2.146584 6.913992 47 H 10.899238 5.074794 13.184720 3.404353 11.000503 48 H 9.327151 5.884779 11.093235 3.404991 8.707622 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803836 6.149350 8.073746 7.527818 8.391051 33 H 5.757568 4.828437 6.832227 6.067030 6.965594 34 H 7.023527 6.362697 8.230807 7.672787 8.517495 35 H 6.212425 4.762285 7.163790 5.942857 7.048834 36 H 7.669844 6.423059 8.738911 7.661744 8.736548 37 H 6.492520 5.654631 7.606961 6.901262 7.786397 38 H 6.948226 5.177933 7.789914 6.254287 7.489536 39 H 8.782822 6.971209 9.663832 8.044081 9.336605 40 H 11.151022 10.207431 12.381738 11.535255 12.558784 41 H 11.193724 9.449260 12.122591 10.524522 11.819424 42 H 9.270951 8.448595 10.383604 9.653994 10.558279 43 H 2.929445 4.299347 4.257877 5.300045 5.282880 44 H 9.812780 8.162413 10.524519 8.998568 10.153369 45 H 1.084259 3.402124 2.131745 3.872911 3.385105 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279983 3.311367 0.000000 34 H 9.881803 2.593475 1.778241 0.000000 35 H 8.298178 3.058454 4.283873 4.731155 0.000000 36 H 10.024249 2.492572 4.743945 4.530552 1.775879 37 H 9.105292 2.474346 4.898133 4.856636 1.774418 38 H 8.656553 4.034874 2.572730 3.479125 3.481586 39 H 10.487013 4.307069 4.508514 4.617236 3.520230 40 H 13.918215 4.511750 6.141409 4.678053 6.461739 41 H 12.964779 5.797368 6.571424 6.157474 5.546195 42 H 11.838518 4.756462 3.632026 2.540591 6.742343 43 H 6.622792 5.156423 4.671927 5.293509 5.938729 44 H 11.138788 6.907499 4.774816 5.187907 7.120424 45 H 4.583626 6.828205 6.012168 7.076368 6.644704 46 H 4.597344 5.589864 4.283503 5.827765 3.960703 47 H 2.675814 8.947580 7.746758 9.088798 8.163871 48 H 2.675812 8.059992 6.517825 8.175872 6.188154 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980109 4.815738 0.000000 39 H 3.152678 4.691571 2.393509 0.000000 40 H 4.970423 6.179295 6.022922 4.948348 0.000000 41 H 4.520309 6.286933 4.733629 2.493933 4.298068 42 H 6.245965 7.042939 4.522049 5.254011 4.318959 43 H 6.830349 5.623624 6.644748 8.319425 9.355959 44 H 7.183442 8.308052 3.708328 4.557426 6.825409 45 H 7.949754 6.655200 7.500137 9.294535 11.201775 46 H 5.631582 5.100188 4.219409 5.944362 9.440634 47 H 9.706838 8.492922 8.836163 10.724665 13.291485 48 H 7.932160 7.348965 6.309717 8.009350 11.864032 41 42 43 44 45 41 H 0.000000 42 H 6.041848 0.000000 43 H 10.463832 7.606659 0.000000 44 H 5.539510 4.166573 9.360726 0.000000 45 H 11.637238 9.364695 2.295226 10.334921 0.000000 46 H 8.426136 7.828101 4.765996 7.323435 4.294927 47 H 13.175607 11.237119 4.714635 11.497299 2.454824 48 H 10.460090 10.014972 6.315979 8.904839 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627172 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238841099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817674112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3537 800. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3448 3027. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000496 -0.000003416 -0.000002336 2 9 0.000000383 -0.000002292 -0.000000321 3 9 -0.000000540 0.000001998 0.000000382 4 8 -0.000000363 0.000001762 0.000000513 5 7 -0.000000087 -0.000000829 0.000003380 6 7 -0.000000124 -0.000000538 -0.000001475 7 7 0.000000006 0.000000570 0.000004218 8 7 0.000000371 -0.000000782 0.000005511 9 7 -0.000000512 0.000001857 -0.000000509 10 6 -0.000000074 0.000000143 0.000000382 11 6 0.000000080 -0.000000380 -0.000001770 12 6 0.000000311 -0.000001327 0.000001322 13 6 -0.000000206 0.000000602 0.000000397 14 6 -0.000000313 0.000001190 -0.000003037 15 6 0.000000255 -0.000001158 -0.000001962 16 6 0.000000483 -0.000000445 -0.000000173 17 6 -0.000000482 0.000002451 0.000000483 18 6 0.000000397 -0.000001392 -0.000001627 19 6 -0.000000377 -0.000000178 -0.000000275 20 6 -0.000000401 0.000002870 0.000000621 21 6 0.000000592 -0.000001900 0.000004215 22 6 0.000000553 -0.000003298 -0.000002226 23 6 0.000000024 0.000001523 0.000000787 24 6 0.000000098 -0.000000874 -0.000001612 25 6 0.000000032 0.000000684 0.000005506 26 6 0.000000231 -0.000001704 -0.000002141 27 6 -0.000000179 0.000000894 -0.000000739 28 6 0.000000052 -0.000001077 -0.000001949 29 6 -0.000000227 0.000001586 -0.000000459 30 6 -0.000000159 0.000000570 -0.000000960 31 6 -0.000000012 0.000001456 -0.000000895 32 1 0.000000211 -0.000001483 -0.000002106 33 1 0.000000309 -0.000001453 0.000001618 34 1 0.000000432 -0.000002536 0.000001057 35 1 -0.000000458 0.000002157 -0.000002694 36 1 -0.000000401 0.000001718 -0.000003073 37 1 -0.000000192 0.000000678 -0.000004468 38 1 -0.000000158 0.000001832 0.000001910 39 1 -0.000000578 0.000003395 0.000000829 40 1 0.000000277 -0.000001172 -0.000000142 41 1 -0.000000725 0.000004225 0.000000967 42 1 0.000000471 -0.000002853 0.000003775 43 1 0.000000743 -0.000004360 -0.000002345 44 1 -0.000000180 0.000001655 0.000006581 45 1 0.000000482 -0.000003145 -0.000002555 46 1 -0.000000313 0.000001689 -0.000000464 47 1 0.000000283 -0.000001869 -0.000002150 48 1 -0.000000511 0.000002957 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006581 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000085 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 74 DE= 5.00D-12 DEPred=-5.12D-11 R=-9.78D-02 Trust test=-9.78D-02 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00167 0.00312 0.00347 0.00495 0.00606 Eigenvalues --- 0.00879 0.00945 0.01185 0.01440 0.01500 Eigenvalues --- 0.01745 0.01875 0.01959 0.02101 0.02104 Eigenvalues --- 0.02147 0.02160 0.02177 0.02197 0.02206 Eigenvalues --- 0.02212 0.02217 0.02231 0.02244 0.02253 Eigenvalues --- 0.02270 0.02279 0.02289 0.02319 0.02472 Eigenvalues --- 0.02513 0.02703 0.02990 0.03351 0.03956 Eigenvalues --- 0.04952 0.05164 0.05275 0.05563 0.05612 Eigenvalues --- 0.05695 0.06022 0.06421 0.06549 0.07079 Eigenvalues --- 0.07669 0.08285 0.08505 0.09316 0.12299 Eigenvalues --- 0.14439 0.15219 0.15507 0.15932 0.15967 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16028 0.16096 0.16159 0.16426 0.17112 Eigenvalues --- 0.17694 0.19505 0.20385 0.21942 0.22221 Eigenvalues --- 0.22800 0.22976 0.23321 0.23905 0.24023 Eigenvalues --- 0.24278 0.24748 0.24817 0.24997 0.25159 Eigenvalues --- 0.25357 0.25856 0.26184 0.26620 0.27394 Eigenvalues --- 0.28539 0.29397 0.29816 0.30383 0.32042 Eigenvalues --- 0.32485 0.32618 0.33945 0.34512 0.34526 Eigenvalues --- 0.34598 0.34654 0.34832 0.34994 0.35098 Eigenvalues --- 0.35429 0.35489 0.35549 0.35583 0.35647 Eigenvalues --- 0.35728 0.35806 0.36037 0.36060 0.36198 Eigenvalues --- 0.36721 0.40409 0.41395 0.42103 0.42613 Eigenvalues --- 0.42958 0.43561 0.44186 0.45783 0.46369 Eigenvalues --- 0.46597 0.46853 0.47508 0.47770 0.47884 Eigenvalues --- 0.47993 0.49149 0.49973 0.50334 0.51860 Eigenvalues --- 0.52492 0.53559 0.55199 0.56462 0.61239 Eigenvalues --- 0.64218 0.65891 1.28631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.15285304D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52174 0.47826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64663 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 -0.00000 0.00000 2.13096 A63 2.12091 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 -0.00000 -0.00001 3.12249 D5 -2.84320 -0.00000 0.00001 -0.00001 -0.00000 -2.84320 D6 -0.75745 0.00000 0.00001 -0.00001 -0.00000 -0.75745 D7 1.35574 0.00000 0.00001 -0.00001 -0.00000 1.35574 D8 3.03744 0.00000 -0.00000 0.00001 0.00001 3.03745 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02793 -0.00000 -0.00001 0.00001 0.00001 -1.02793 D11 1.05842 -0.00000 -0.00001 0.00001 0.00001 1.05843 D12 3.12155 -0.00000 -0.00001 0.00001 0.00001 3.12155 D13 1.97339 -0.00000 -0.00001 0.00003 0.00002 1.97341 D14 -2.22344 -0.00000 -0.00001 0.00003 0.00002 -2.22342 D15 -0.16032 -0.00000 -0.00001 0.00003 0.00002 -0.16030 D16 -0.01599 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00002 -0.00001 -3.02903 D19 0.11911 -0.00000 0.00000 -0.00002 -0.00001 0.11909 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 0.00001 0.00001 -0.92117 D31 1.25051 -0.00000 -0.00000 0.00001 0.00001 1.25052 D32 -2.98703 0.00000 -0.00000 0.00001 0.00001 -2.98702 D33 -2.99199 -0.00000 -0.00000 0.00001 0.00001 -2.99198 D34 -0.82030 -0.00000 -0.00000 0.00001 0.00001 -0.82029 D35 1.22535 -0.00000 -0.00000 0.00001 0.00001 1.22536 D36 1.17484 -0.00000 -0.00000 0.00001 0.00001 1.17485 D37 -2.93665 -0.00000 -0.00000 0.00001 0.00001 -2.93664 D38 -0.89100 0.00000 -0.00000 0.00001 0.00001 -0.89099 D39 1.23016 -0.00000 -0.00000 0.00000 -0.00000 1.23015 D40 -0.85399 -0.00000 -0.00000 0.00000 -0.00000 -0.85399 D41 -2.96119 -0.00000 -0.00000 0.00000 -0.00000 -2.96119 D42 -2.99823 0.00000 -0.00000 0.00000 -0.00000 -2.99823 D43 1.20080 0.00000 -0.00000 0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 -0.00000 0.00000 -0.00000 -0.90639 D45 -0.88803 -0.00000 -0.00000 0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 0.00001 0.00000 -3.07154 D49 0.06360 -0.00000 -0.00001 0.00001 0.00000 0.06360 D50 1.14877 0.00000 -0.00001 0.00001 0.00000 1.14877 D51 -1.99927 0.00000 -0.00001 0.00001 0.00000 -1.99927 D52 -0.96993 -0.00000 -0.00000 0.00001 0.00000 -0.96992 D53 2.16522 -0.00000 -0.00001 0.00001 0.00000 2.16522 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12414 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.92998 0.00000 0.00000 0.00002 0.00002 1.93000 D64 -1.22228 0.00000 0.00000 0.00002 0.00002 -1.22226 D65 -2.17097 0.00000 0.00000 0.00002 0.00002 -2.17095 D66 0.95995 -0.00000 0.00000 0.00002 0.00002 0.95997 D67 -0.10476 0.00000 0.00000 0.00002 0.00002 -0.10474 D68 3.02616 -0.00000 0.00000 0.00002 0.00002 3.02618 D69 -0.00454 0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 -0.00000 0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12335 -0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13045 0.00000 -0.00000 -0.00001 -0.00001 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92638 0.00000 0.00002 0.00006 0.00008 -2.92630 D90 0.21684 0.00000 0.00002 0.00006 0.00008 0.21692 D91 0.22988 0.00000 0.00002 0.00006 0.00008 0.22997 D92 -2.91008 0.00000 0.00002 0.00006 0.00008 -2.91000 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00001 0.00001 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00001 -3.11919 D105 3.13283 0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01140 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.958353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763206 -1.701286 2.596187 2 9 0 -3.549676 -0.999922 1.766500 3 9 0 -6.991865 -0.956892 -1.398989 4 8 0 -0.814838 0.236507 -1.265634 5 7 0 -2.119226 2.019135 0.700673 6 7 0 1.555784 -1.052675 0.249848 7 7 0 -1.848977 2.725753 -0.421611 8 7 0 -3.658780 3.572175 0.623499 9 7 0 8.633198 0.990271 -1.670466 10 6 0 -1.514160 -0.222360 -0.134576 11 6 0 -0.878712 -1.580837 0.288834 12 6 0 -1.367219 0.817527 1.004037 13 6 0 -2.998768 -0.433029 -0.467695 14 6 0 -0.818964 -2.561860 -0.886528 15 6 0 0.489511 -1.408375 0.897816 16 6 0 -3.943041 -0.806147 0.487327 17 6 0 -3.470925 -0.247455 -1.767014 18 6 0 2.659041 -0.984259 1.074817 19 6 0 -5.286134 -0.988470 0.208145 20 6 0 -4.810083 -0.419765 -2.100274 21 6 0 -3.203801 2.529787 1.300527 22 6 0 2.417606 -1.300362 2.383217 23 6 0 -5.695398 -0.787369 -1.100658 24 6 0 3.954095 -0.573983 0.498420 25 6 0 -2.799301 3.644589 -0.421998 26 6 0 5.152280 -0.726605 1.207330 27 6 0 3.990540 -0.016997 -0.785802 28 6 0 6.357718 -0.323918 0.655577 29 6 0 5.190579 0.387192 -1.349128 30 6 0 6.379786 0.236100 -0.627244 31 6 0 7.625990 0.652904 -1.204308 32 1 0 -1.530191 -1.997616 1.061702 33 1 0 -0.313074 1.081624 1.107560 34 1 0 -1.735258 0.429391 1.952619 35 1 0 -0.160357 -2.178894 -1.666820 36 1 0 -1.815126 -2.714663 -1.308439 37 1 0 -0.436402 -3.527069 -0.546649 38 1 0 -1.012770 1.183301 -1.366107 39 1 0 -2.758134 0.033404 -2.532445 40 1 0 -5.983029 -1.274971 0.985275 41 1 0 -5.163988 -0.273273 -3.113402 42 1 0 -3.613136 2.120691 2.212770 43 1 0 3.102522 -1.307188 3.218080 44 1 0 -2.866931 4.390545 -1.200627 45 1 0 5.152785 -1.174245 2.194871 46 1 0 3.064262 0.097178 -1.336127 47 1 0 7.280718 -0.446879 1.210488 48 1 0 5.210243 0.820106 -2.342807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755379 4.676627 0.000000 4 O 4.599882 4.266373 6.292666 0.000000 5 N 5.073747 3.506691 6.083414 2.957288 0.000000 6 N 2.560114 5.326231 8.705753 3.094918 4.810920 7 N 5.960644 4.643368 6.400503 2.824565 1.353464 8 N 7.159249 4.714068 5.975981 4.773208 2.188177 9 N 9.348026 12.813900 15.748261 9.486698 11.058729 10 C 3.851062 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107251 6.372494 2.392318 3.829919 12 C 3.663069 2.940679 6.368652 2.407096 1.449622 13 C 5.014807 2.369915 4.133590 2.419614 2.855134 14 C 3.920861 4.115215 6.398690 2.823933 5.019502 15 C 1.745042 4.151684 7.839013 3.014544 4.311867 16 C 5.234245 1.352246 3.588348 3.734388 3.369575 17 C 6.251321 3.613604 3.610506 2.745980 3.613033 18 C 2.534341 6.247146 9.962953 4.363004 5.656163 19 C 6.542580 2.333214 2.343799 4.864677 4.395177 20 C 7.400040 4.108181 2.353821 4.133921 4.586312 21 C 5.942883 3.577095 5.813238 4.189447 1.340483 22 C 1.715557 6.006585 10.146980 5.111240 5.867952 23 C 7.497697 3.587464 1.341106 4.989529 4.889812 24 C 3.981609 7.622075 11.115791 5.148932 6.606844 25 C 7.097835 5.188841 6.301248 4.032969 2.089257 26 C 4.705624 8.724186 12.422809 6.530668 7.789132 27 C 4.968940 8.020926 11.039593 4.835924 6.609439 28 C 6.079611 9.992376 13.521584 7.446521 8.794913 29 C 6.287200 9.382073 12.256467 6.007887 7.765190 30 C 6.759434 10.288440 13.446928 7.222891 8.784975 31 C 8.190469 11.681313 14.707516 8.451315 10.023212 32 H 2.775270 2.360181 6.080131 3.304470 4.075732 33 H 3.334513 3.904182 7.419204 2.568665 2.075251 34 H 3.346085 2.317259 6.386468 3.352839 2.059632 35 H 4.387972 4.966402 6.945108 2.534453 5.202464 36 H 4.787570 3.924825 5.467777 3.116378 5.151490 37 H 3.827526 4.629212 7.092699 3.850279 5.928582 38 H 5.212937 4.584276 6.350675 0.972467 2.488864 39 H 6.458470 4.491685 4.493315 2.328618 3.847646 40 H 6.948990 2.570442 2.608379 5.836211 5.085382 41 H 8.352859 5.191095 2.597629 4.752814 5.391928 42 H 5.822962 3.153000 5.825129 4.845608 2.128032 43 H 2.452441 6.815661 11.105705 6.150804 6.683443 44 H 8.043885 6.190890 6.756441 4.633718 3.130110 45 H 4.439283 8.714741 12.667106 7.041152 8.081611 46 H 4.898207 7.387429 10.111414 3.882241 5.891606 47 H 6.780241 10.858749 14.518130 8.493304 9.731396 48 H 7.108250 9.845562 12.366888 6.148372 8.026303 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.980009 2.254789 0.000000 9 N 7.612558 10.698015 12.767977 0.000000 10 C 3.203398 2.980916 4.424090 10.334327 0.000000 11 C 2.491434 4.471337 5.864666 10.046188 1.558374 12 C 3.551113 2.430203 3.603352 10.353316 1.548998 13 C 4.652179 3.361852 4.203330 11.780283 1.536037 14 C 3.034538 5.407026 6.926119 10.127960 2.553819 15 C 1.297429 4.929546 6.487638 8.869567 2.546990 16 C 5.509468 4.205424 4.389652 12.885844 2.574303 17 C 5.475757 3.644282 4.509924 12.167625 2.548415 18 C 1.379286 6.027081 7.802541 6.864831 4.411204 19 C 6.842346 5.099617 4.860070 14.184231 3.864217 20 C 6.815270 4.634689 4.967899 13.523859 3.842662 21 C 6.049100 2.199935 1.323611 12.300873 3.533938 22 C 2.314163 6.502338 7.985030 7.766140 4.791675 23 C 7.380642 5.253388 5.111375 14.449683 4.328429 24 C 2.458217 6.738721 8.669610 5.389338 5.515989 25 C 6.440685 1.321883 1.355364 11.802801 4.085032 26 C 3.736024 7.974322 9.821158 4.831787 6.818826 27 C 2.841345 6.461832 8.566235 4.832338 5.546890 28 C 4.873836 8.821035 10.747595 3.509328 7.912086 29 C 4.223941 7.475594 9.609711 3.509785 6.841068 30 C 5.069639 8.599604 10.652069 2.595178 7.922581 31 C 6.470779 9.730587 11.798689 1.159995 9.244066 32 H 3.327951 4.961054 5.978753 10.940141 2.140764 33 H 2.963702 2.720390 4.198918 9.368114 2.164690 34 H 3.990852 3.305023 3.917089 10.997555 2.197736 35 H 2.808402 5.334561 7.110508 9.347204 2.829943 36 H 4.068598 5.512325 6.830503 11.091667 2.771301 37 H 3.275032 6.411613 7.883669 10.194458 3.500352 38 H 3.769399 1.992604 4.082477 9.652699 1.934927 39 H 5.246961 3.539905 4.826391 11.463902 2.713422 40 H 7.577860 5.922458 5.387749 15.027255 4.725764 41 H 7.554751 5.218160 5.569340 13.929859 4.711396 42 H 6.375033 3.227743 2.152829 12.896902 3.924999 43 H 3.356721 7.350463 8.732425 7.730756 5.807831 44 H 7.161907 2.101102 2.150392 12.001482 4.923956 45 H 4.091003 8.430932 10.131209 5.633759 7.126048 46 H 2.472446 5.646739 7.817611 5.649996 4.744236 47 H 5.836496 9.802074 11.669189 3.492062 8.899970 48 H 4.856361 7.560096 9.748457 3.492510 7.154062 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526743 2.528208 0.000000 14 C 1.532140 3.910892 3.075530 0.000000 15 C 1.507526 2.900581 3.870918 2.495299 0.000000 16 C 3.166963 3.088391 1.393893 3.837950 4.492070 17 C 3.567070 3.638473 1.394848 3.628309 4.912648 18 C 3.672788 4.411600 5.890161 4.293276 2.217671 19 C 4.447783 4.387819 2.448943 4.861016 5.831813 20 C 4.744639 4.798015 2.438515 4.689433 6.168597 21 C 4.829781 2.528394 3.456433 6.032871 5.414042 22 C 3.915459 4.551099 6.181996 4.770535 2.436316 23 C 5.075503 5.073318 2.792492 5.193676 6.529367 24 C 4.941023 5.523435 7.021078 5.352740 3.585955 25 C 5.612398 3.475156 4.082749 6.531273 6.171761 26 C 6.160050 6.702950 8.326552 6.588487 4.722502 27 C 5.225903 5.710126 7.008902 5.442225 4.126465 28 C 7.353928 7.816583 9.424302 7.674063 5.972485 29 C 6.587288 6.980494 8.277384 6.710106 5.511158 30 C 7.538320 7.938213 9.403747 7.727731 6.302813 31 C 8.919027 9.261842 10.705481 9.041734 7.719918 32 H 1.093368 2.820446 2.635091 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184171 2.624544 34 H 2.746428 1.088995 2.863240 4.224682 3.072392 35 H 2.167554 4.191483 3.541542 1.090542 2.755609 36 H 2.171109 4.245530 2.704387 1.092563 3.447506 37 H 2.163675 4.706013 4.018088 1.092474 2.726289 38 H 3.224478 2.424254 2.713642 3.780713 3.754861 39 H 3.754678 3.880231 2.130412 3.633843 4.938887 40 H 5.160681 5.067997 3.424297 5.641569 6.474505 41 H 5.625702 5.706014 3.422495 5.392201 7.024271 42 H 4.987976 2.864160 3.752843 6.272107 5.569122 43 H 4.950312 5.421715 7.181562 5.813783 3.495954 44 H 6.467527 4.458265 4.880721 7.254568 7.021156 45 H 6.338553 6.920671 8.607349 6.861653 4.845956 46 H 4.582934 5.062934 6.147814 4.727798 3.726464 47 H 8.289246 8.742320 10.415580 8.629917 6.866056 48 H 7.054462 7.379998 8.513180 7.064685 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630562 6.796717 0.000000 19 C 1.383865 2.783045 7.992305 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512296 4.146594 6.839033 4.231730 4.779691 22 C 6.655560 7.280648 1.367525 8.010982 8.550827 23 C 2.364911 2.384075 8.635282 1.385967 1.384972 24 C 7.900555 7.769797 1.475712 9.254074 9.142637 25 C 4.684449 4.172308 7.311646 5.295909 4.835166 26 C 9.124121 9.134330 2.510017 10.489396 10.501575 27 C 8.073743 7.529234 2.484027 9.380212 8.907358 28 C 10.313412 10.123093 3.780479 11.671380 11.503203 29 C 9.392531 8.694772 3.763652 10.680780 10.061245 30 C 10.435004 9.928213 4.269688 11.759725 11.305448 31 C 11.782739 11.147593 5.704849 13.092444 12.514364 32 H 2.751609 3.851123 4.310073 3.981714 4.821348 33 H 4.138240 4.472321 3.619725 5.461279 5.724287 34 H 2.923686 4.160088 4.698809 4.202646 5.157670 35 H 4.564371 3.834105 4.110076 5.586251 4.990228 36 H 3.375683 3.006506 5.356526 4.162652 3.855299 37 H 4.557306 4.631791 4.321666 5.525767 5.585532 38 H 3.997450 2.872336 4.913107 5.045443 4.186694 39 H 3.350802 1.082976 6.587393 3.865986 2.145374 40 H 2.151581 3.865430 8.647421 1.082440 3.409955 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413557 4.633252 7.090546 4.060089 5.146742 43 H 7.572847 8.317717 2.212360 8.918006 9.575058 44 H 5.568914 4.711332 8.037569 6.063908 5.265386 45 H 9.262032 9.535400 2.740324 10.627917 10.875488 46 H 7.296799 6.558438 2.673268 8.561105 7.928207 47 H 11.252768 11.158097 4.654791 12.618390 12.535922 48 H 9.717868 8.765495 4.630823 10.952270 10.099655 21 22 23 24 25 21 C 0.000000 22 C 6.887850 0.000000 23 C 4.793461 8.844285 0.000000 24 C 7.842974 2.537890 9.783419 0.000000 25 C 2.091291 7.716080 5.337622 8.015726 0.000000 26 C 8.968660 3.031559 11.090654 1.400533 9.218984 27 C 7.911854 3.763487 9.721626 1.400282 7.722791 28 C 9.999112 4.411651 12.189206 2.421700 10.037988 29 C 9.059636 4.946476 10.951978 2.422021 8.678040 30 C 10.041038 5.207924 12.127723 2.794161 9.793649 31 C 11.273033 6.619128 13.399422 4.229344 10.874230 32 H 4.832741 4.221098 4.846591 5.693980 5.970467 33 H 3.238938 3.841584 6.110546 4.617447 3.884541 34 H 2.644524 4.519263 5.146427 5.957364 4.136240 35 H 6.343451 4.880626 5.735291 4.918609 6.513567 36 H 6.019915 5.791769 4.337528 6.413357 6.495726 37 H 6.910576 4.657006 5.955662 5.393454 7.551920 38 H 3.704670 5.656280 5.087338 5.588762 3.184489 39 H 4.595892 7.261608 3.369154 7.389795 4.182862 40 H 4.722253 8.516194 2.161390 9.973708 6.026493 41 H 5.584107 9.420632 2.144255 9.811989 5.308959 42 H 1.080325 6.935597 4.875596 8.213601 3.150650 43 H 7.626867 1.079885 9.814535 2.942672 8.520667 44 H 3.135550 8.553168 5.900933 8.605794 1.080411 45 H 9.184347 2.744555 11.344304 2.162202 9.659442 46 H 7.222060 4.025520 8.807355 2.146585 6.913835 47 H 10.899256 5.074799 13.184722 3.404352 11.000540 48 H 9.327005 5.884769 11.093237 3.404991 8.707467 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149358 8.073741 7.527826 8.391053 33 H 5.757581 4.828341 6.832224 6.066939 6.965546 34 H 7.023529 6.362624 8.230799 7.672714 8.517453 35 H 6.212406 4.762346 7.163781 5.942915 7.048857 36 H 7.669824 6.423107 8.738901 7.661792 8.736567 37 H 6.492488 5.654699 7.606943 6.901328 7.786422 38 H 6.948249 5.177894 7.789930 6.254248 7.489526 39 H 8.782834 6.971219 9.663845 8.044093 9.336619 40 H 11.151014 10.207414 12.381730 11.535239 12.558772 41 H 11.193732 9.449275 12.122602 10.524540 11.819441 42 H 9.270950 8.448493 10.383587 9.653887 10.558213 43 H 2.929454 4.299331 4.257880 5.300028 5.282871 44 H 9.812809 8.162317 10.524533 8.998464 10.153322 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279932 3.311374 0.000000 34 H 9.881757 2.593482 1.778241 0.000000 35 H 8.298204 3.058453 4.283863 4.731152 0.000000 36 H 10.024272 2.492571 4.743944 4.530558 1.775879 37 H 9.105321 2.474347 4.898129 4.856639 1.774418 38 H 8.656540 4.034875 2.572731 3.479125 3.481579 39 H 10.487028 4.307061 4.508516 4.617237 3.520229 40 H 13.918204 4.511743 6.141408 4.678051 6.461749 41 H 12.964799 5.797356 6.571426 6.157475 5.546199 42 H 11.838445 4.756477 3.632019 2.540590 6.742354 43 H 6.622782 5.156422 4.671938 5.293507 5.938729 44 H 11.138733 6.907503 4.774816 5.187907 7.120421 45 H 4.583627 6.828190 6.012220 7.076402 6.644655 46 H 4.597344 5.589879 4.283356 5.827659 3.960811 47 H 2.675813 8.947571 7.746779 9.088808 8.163845 48 H 2.675813 8.060005 6.517702 8.175776 6.188238 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980103 4.815734 0.000000 39 H 3.152669 4.691565 2.393512 0.000000 40 H 4.970438 6.179305 6.022921 4.948348 0.000000 41 H 4.520305 6.286929 4.733631 2.493933 4.298068 42 H 6.245991 7.042955 4.522053 5.254033 4.318988 43 H 6.830346 5.623615 6.644768 8.319435 9.355944 44 H 7.183446 8.308054 3.708329 4.557439 6.825416 45 H 7.949707 6.655127 7.500177 9.294544 11.201768 46 H 5.631664 5.100303 4.219331 5.944370 9.440613 47 H 9.706812 8.492881 8.836191 10.724679 13.291480 48 H 7.932232 7.349062 6.309654 8.009362 11.864013 41 42 43 44 45 41 H 0.000000 42 H 6.041880 0.000000 43 H 10.463835 7.606646 0.000000 44 H 5.539529 4.166574 9.360742 0.000000 45 H 11.637239 9.364736 2.295258 10.334995 0.000000 46 H 8.426152 7.827958 4.765975 7.323278 4.294927 47 H 13.175617 11.237127 4.714645 11.497344 2.454826 48 H 10.460113 10.014829 6.315959 8.904680 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241110849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819944190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2515. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3242 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2900 1143. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 -0.000003439 -0.000002386 2 9 0.000000361 -0.000002265 -0.000000412 3 9 -0.000000447 0.000002005 0.000000426 4 8 -0.000000320 0.000001671 0.000000416 5 7 0.000000051 -0.000000760 0.000003471 6 7 -0.000000026 -0.000000405 -0.000001515 7 7 0.000000205 0.000000680 0.000004010 8 7 0.000000154 -0.000001009 0.000005587 9 7 -0.000000431 0.000001903 -0.000000562 10 6 -0.000000031 0.000000132 0.000000339 11 6 0.000000092 -0.000000381 -0.000001688 12 6 0.000000236 -0.000001319 0.000001351 13 6 -0.000000152 0.000000658 0.000000069 14 6 -0.000000286 0.000001088 -0.000003163 15 6 0.000000231 -0.000001244 -0.000001820 16 6 0.000000227 -0.000000546 0.000000101 17 6 -0.000000467 0.000002441 0.000000544 18 6 0.000000210 -0.000001435 -0.000001794 19 6 -0.000000143 -0.000000168 -0.000000072 20 6 -0.000000467 0.000002853 0.000000681 21 6 0.000000402 -0.000001720 0.000004161 22 6 0.000000601 -0.000003324 -0.000002105 23 6 -0.000000084 0.000001579 0.000000492 24 6 0.000000138 -0.000000844 -0.000001534 25 6 0.000000072 0.000000608 0.000005748 26 6 0.000000338 -0.000001723 -0.000002068 27 6 -0.000000205 0.000000940 -0.000000926 28 6 0.000000003 -0.000001135 -0.000001714 29 6 -0.000000197 0.000001548 -0.000000446 30 6 -0.000000093 0.000000678 -0.000001191 31 6 -0.000000212 0.000001359 -0.000000748 32 1 0.000000257 -0.000001416 -0.000002131 33 1 0.000000317 -0.000001493 0.000001618 34 1 0.000000429 -0.000002560 0.000001081 35 1 -0.000000459 0.000002162 -0.000002665 36 1 -0.000000385 0.000001751 -0.000003041 37 1 -0.000000232 0.000000692 -0.000004433 38 1 -0.000000224 0.000001870 0.000001920 39 1 -0.000000493 0.000003408 0.000000854 40 1 0.000000236 -0.000001185 -0.000000155 41 1 -0.000000748 0.000004228 0.000000960 42 1 0.000000521 -0.000002773 0.000003738 43 1 0.000000743 -0.000004381 -0.000002337 44 1 -0.000000141 0.000001638 0.000006560 45 1 0.000000475 -0.000003057 -0.000002588 46 1 -0.000000289 0.000001617 -0.000000464 47 1 0.000000290 -0.000001821 -0.000002129 48 1 -0.000000516 0.000002897 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000062 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 75 DE= -3.05D-11 DEPred=-2.96D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00183 0.00314 0.00343 0.00513 0.00605 Eigenvalues --- 0.00878 0.00949 0.01185 0.01446 0.01501 Eigenvalues --- 0.01738 0.01872 0.01958 0.02099 0.02103 Eigenvalues --- 0.02148 0.02162 0.02177 0.02196 0.02207 Eigenvalues --- 0.02212 0.02216 0.02229 0.02245 0.02254 Eigenvalues --- 0.02270 0.02279 0.02289 0.02319 0.02470 Eigenvalues --- 0.02513 0.02698 0.02889 0.03348 0.03960 Eigenvalues --- 0.04954 0.05233 0.05279 0.05566 0.05612 Eigenvalues --- 0.05697 0.06014 0.06420 0.06535 0.06987 Eigenvalues --- 0.07691 0.08320 0.08545 0.09323 0.12325 Eigenvalues --- 0.14594 0.15315 0.15674 0.15932 0.15977 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16031 0.16103 0.16159 0.16441 0.17094 Eigenvalues --- 0.17652 0.19548 0.20252 0.21981 0.22237 Eigenvalues --- 0.22861 0.22989 0.23377 0.23948 0.24065 Eigenvalues --- 0.24288 0.24760 0.24845 0.25008 0.25206 Eigenvalues --- 0.25456 0.25852 0.26286 0.26634 0.27371 Eigenvalues --- 0.28620 0.29272 0.29776 0.30589 0.32052 Eigenvalues --- 0.32600 0.32720 0.33881 0.34515 0.34527 Eigenvalues --- 0.34595 0.34665 0.34796 0.35003 0.35128 Eigenvalues --- 0.35434 0.35489 0.35556 0.35590 0.35652 Eigenvalues --- 0.35734 0.35812 0.36039 0.36064 0.36233 Eigenvalues --- 0.36617 0.40450 0.41423 0.42116 0.42635 Eigenvalues --- 0.43002 0.43569 0.44355 0.45924 0.46462 Eigenvalues --- 0.46715 0.46937 0.47556 0.47822 0.47917 Eigenvalues --- 0.47994 0.49209 0.50003 0.50435 0.51962 Eigenvalues --- 0.52507 0.53575 0.55194 0.56508 0.61272 Eigenvalues --- 0.64321 0.65688 1.28794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-8.57148806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60440 0.39560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 -0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 0.00000 -0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 -0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84320 0.00000 0.00000 0.00002 0.00002 -2.84318 D6 -0.75745 0.00000 0.00000 0.00002 0.00002 -0.75743 D7 1.35574 -0.00000 0.00000 0.00002 0.00002 1.35576 D8 3.03745 -0.00000 -0.00000 -0.00001 -0.00002 3.03744 D9 0.00982 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02793 -0.00000 -0.00000 -0.00002 -0.00002 -1.02795 D11 1.05843 -0.00000 -0.00000 -0.00002 -0.00002 1.05841 D12 3.12155 -0.00000 -0.00000 -0.00002 -0.00002 3.12153 D13 1.97341 -0.00000 -0.00001 -0.00003 -0.00004 1.97337 D14 -2.22342 -0.00000 -0.00001 -0.00003 -0.00004 -2.22346 D15 -0.16030 -0.00000 -0.00001 -0.00003 -0.00004 -0.16034 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00001 0.00002 -3.02902 D19 0.11909 0.00000 0.00001 0.00002 0.00002 0.11911 D20 -0.00637 0.00000 -0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 -0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92117 -0.00000 -0.00000 -0.00001 -0.00001 -0.92119 D31 1.25052 -0.00000 -0.00000 -0.00001 -0.00001 1.25050 D32 -2.98702 -0.00000 -0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99198 -0.00000 -0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82029 -0.00000 -0.00000 -0.00001 -0.00002 -0.82031 D35 1.22536 -0.00000 -0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 -0.00000 -0.00000 -0.00001 -0.00001 1.17484 D37 -2.93664 -0.00000 -0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89099 -0.00000 -0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00001 -0.00001 1.23015 D40 -0.85399 -0.00000 0.00000 -0.00001 -0.00000 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00001 -0.00001 -2.96120 D42 -2.99823 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07154 -0.00000 -0.00000 -0.00001 -0.00001 -3.07155 D49 0.06360 -0.00000 -0.00000 -0.00001 -0.00001 0.06359 D50 1.14877 -0.00000 -0.00000 -0.00001 -0.00001 1.14876 D51 -1.99927 -0.00000 -0.00000 -0.00001 -0.00001 -1.99928 D52 -0.96992 0.00000 -0.00000 -0.00001 -0.00001 -0.96993 D53 2.16522 -0.00000 -0.00000 -0.00001 -0.00001 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00001 -0.00000 -0.00001 1.92999 D64 -1.22226 -0.00000 -0.00001 -0.00000 -0.00001 -1.22227 D65 -2.17095 -0.00000 -0.00001 -0.00000 -0.00001 -2.17096 D66 0.95997 -0.00000 -0.00001 -0.00000 -0.00001 0.95996 D67 -0.10474 -0.00000 -0.00001 -0.00000 -0.00001 -0.10475 D68 3.02618 -0.00000 -0.00001 -0.00001 -0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92630 -0.00000 -0.00003 0.00001 -0.00002 -2.92632 D90 0.21692 -0.00000 -0.00003 0.00001 -0.00002 0.21690 D91 0.22997 -0.00000 -0.00003 0.00001 -0.00003 0.22994 D92 -2.91000 -0.00000 -0.00003 0.00001 -0.00003 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.517880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701260 2.596199 2 9 0 -3.549685 -0.999964 1.766488 3 9 0 -6.991851 -0.956894 -1.399026 4 8 0 -0.814831 0.236530 -1.265606 5 7 0 -2.119246 2.019137 0.700699 6 7 0 1.555788 -1.052666 0.249854 7 7 0 -1.848967 2.725775 -0.421566 8 7 0 -3.658830 3.572146 0.623483 9 7 0 8.633206 0.990223 -1.670506 10 6 0 -1.514161 -0.222350 -0.134558 11 6 0 -0.878708 -1.580825 0.288848 12 6 0 -1.367240 0.817530 1.004064 13 6 0 -2.998764 -0.433025 -0.467693 14 6 0 -0.818960 -2.561846 -0.886517 15 6 0 0.489516 -1.408360 0.897826 16 6 0 -3.943042 -0.806167 0.487316 17 6 0 -3.470914 -0.247427 -1.767012 18 6 0 2.659048 -0.984247 1.074820 19 6 0 -5.286132 -0.988493 0.208121 20 6 0 -4.810068 -0.419739 -2.100284 21 6 0 -3.203857 2.529758 1.300516 22 6 0 2.417616 -1.300342 2.383223 23 6 0 -5.695387 -0.787369 -1.100681 24 6 0 3.954102 -0.573983 0.498415 25 6 0 -2.799309 3.644592 -0.421977 26 6 0 5.152286 -0.726577 1.207334 27 6 0 3.990550 -0.017035 -0.785824 28 6 0 6.357724 -0.323903 0.655572 29 6 0 5.190589 0.387140 -1.349159 30 6 0 6.379794 0.236076 -0.627267 31 6 0 7.625999 0.652867 -1.204339 32 1 0 -1.530183 -1.997609 1.061716 33 1 0 -0.313097 1.081631 1.107605 34 1 0 -1.735290 0.429385 1.952638 35 1 0 -0.160356 -2.178876 -1.666809 36 1 0 -1.815122 -2.714651 -1.308425 37 1 0 -0.436393 -3.527054 -0.546640 38 1 0 -1.012755 1.183327 -1.366067 39 1 0 -2.758118 0.033452 -2.532431 40 1 0 -5.983030 -1.275015 0.985241 41 1 0 -5.163968 -0.273228 -3.113411 42 1 0 -3.613220 2.120643 2.212737 43 1 0 3.102533 -1.307166 3.218084 44 1 0 -2.866923 4.390558 -1.200599 45 1 0 5.152790 -1.174185 2.194889 46 1 0 3.064273 0.097119 -1.336156 47 1 0 7.280722 -0.446843 1.210490 48 1 0 5.210254 0.820025 -2.342851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599869 4.266373 6.292666 0.000000 5 N 5.073741 3.506712 6.083410 2.957286 0.000000 6 N 2.560113 5.326239 8.705752 3.094913 4.810937 7 N 5.960624 4.643399 6.400526 2.824568 1.353465 8 N 7.159253 4.714081 5.975933 4.773188 2.188177 9 N 9.348028 12.813923 15.748250 9.486696 11.058775 10 C 3.851058 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107240 6.372498 2.392319 3.829919 12 C 3.663063 2.940687 6.368648 2.407098 1.449622 13 C 5.014812 2.369915 4.133590 2.419614 2.855133 14 C 3.920866 4.115188 6.398682 2.823940 5.019502 15 C 1.745042 4.151688 7.839018 3.014536 4.311872 16 C 5.234255 1.352246 3.588348 3.734388 3.369585 17 C 6.251326 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247161 9.962957 4.362995 5.656180 19 C 6.542595 2.333214 2.343800 4.864677 4.395183 20 C 7.400049 4.108181 2.353821 4.133920 4.586299 21 C 5.942892 3.577102 5.813189 4.189430 1.340483 22 C 1.715558 6.006602 10.146991 5.111227 5.867959 23 C 7.497710 3.587463 1.341106 4.989529 4.889809 24 C 3.981610 7.622093 11.115791 5.148925 6.606871 25 C 7.097823 5.188867 6.301246 4.032958 2.089257 26 C 4.705624 8.724202 12.422810 6.530658 7.789146 27 C 4.968942 8.020947 11.039587 4.835925 6.609490 28 C 6.079612 9.992394 13.521583 7.446513 8.794936 29 C 6.287202 9.382095 12.256458 6.007889 7.765245 30 C 6.759436 10.288461 13.446921 7.222888 8.785015 31 C 8.190471 11.681334 14.707507 8.451313 10.023256 32 H 2.775271 2.360167 6.080145 3.304472 4.075730 33 H 3.334493 3.904186 7.419201 2.568670 2.075251 34 H 3.346093 2.317266 6.386459 3.352840 2.059632 35 H 4.387976 4.966379 6.945090 2.534460 5.202466 36 H 4.787574 3.924787 5.467764 3.116390 5.151487 37 H 3.827535 4.629183 7.092694 3.850285 5.928582 38 H 5.212913 4.584286 6.350687 0.972467 2.488860 39 H 6.458471 4.491685 4.493316 2.328616 3.847626 40 H 6.949006 2.570441 2.608380 5.836211 5.085393 41 H 8.352869 5.191095 2.597628 4.752813 5.391911 42 H 5.822986 3.152992 5.825051 4.845590 2.128032 43 H 2.452441 6.815682 11.105719 6.150790 6.683450 44 H 8.043868 6.190920 6.756452 4.633709 3.130111 45 H 4.439282 8.714755 12.667112 7.041139 8.081610 46 H 4.898209 7.387451 10.111406 3.882249 5.891672 47 H 6.780240 10.858766 14.518129 8.493293 9.731411 48 H 7.108252 9.845585 12.366875 6.148379 8.026371 6 7 8 9 10 6 N 0.000000 7 N 5.130281 0.000000 8 N 6.980024 2.254789 0.000000 9 N 7.612557 10.698035 12.768041 0.000000 10 C 3.203402 2.980924 4.424074 10.334337 0.000000 11 C 2.491434 4.471342 5.864655 10.046187 1.558374 12 C 3.551135 2.430202 3.603351 10.353360 1.548998 13 C 4.652180 3.361871 4.203302 11.780285 1.536037 14 C 3.034533 5.407036 6.926097 10.127945 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546990 16 C 5.509472 4.205452 4.389641 12.885853 2.574302 17 C 5.475755 3.644292 4.509869 12.167614 2.548415 18 C 1.379286 6.027075 7.802564 6.864832 4.411207 19 C 6.842349 5.099647 4.860049 14.184235 3.864217 20 C 6.815268 4.634703 4.967837 13.523843 3.842662 21 C 6.049122 2.199935 1.323611 12.300943 3.533922 22 C 2.314163 6.502322 7.985050 7.766143 4.791675 23 C 7.380642 5.253411 5.111329 14.449675 4.328429 24 C 2.458217 6.738723 8.669646 5.389339 5.515995 25 C 6.440689 1.321883 1.355364 11.802835 4.085028 26 C 3.736026 7.974308 9.821184 4.831787 6.818829 27 C 2.841342 6.461861 8.566293 4.832338 5.546904 28 C 4.873837 8.821028 10.747631 3.509329 7.912091 29 C 4.223939 7.475627 9.609776 3.509784 6.841082 30 C 5.069638 8.599618 10.652123 2.595178 7.922591 31 C 6.470778 9.730604 11.798749 1.159995 9.244076 32 H 3.327951 4.961059 5.978742 10.940139 2.140765 33 H 2.963730 2.720381 4.198925 9.368169 2.164691 34 H 3.990883 3.305023 3.917092 10.997610 2.197736 35 H 2.808398 5.334570 7.110486 9.347188 2.829943 36 H 4.068595 5.512341 6.830472 11.091652 2.771301 37 H 3.275025 6.411621 7.883650 10.194435 3.500352 38 H 3.769388 1.992606 4.082460 9.652696 1.934929 39 H 5.246957 3.539902 4.826327 11.463882 2.713422 40 H 7.577864 5.922491 5.387741 15.027264 4.725764 41 H 7.554747 5.218168 5.569266 13.929835 4.711396 42 H 6.375065 3.227743 2.152829 12.896991 3.924979 43 H 3.356721 7.350444 8.732450 7.730760 5.807831 44 H 7.161905 2.101101 2.150392 12.001502 4.923954 45 H 4.091008 8.430903 10.131220 5.633759 7.126046 46 H 2.472440 5.646790 7.817679 5.649995 4.744255 47 H 5.836498 9.802058 11.669218 3.492064 8.899973 48 H 4.856357 7.560147 9.748536 3.492509 7.154079 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910893 3.075523 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837931 4.492074 17 C 3.567078 3.638466 1.394848 3.628315 4.912651 18 C 3.672788 4.411621 5.890164 4.293273 2.217671 19 C 4.447782 4.387819 2.448943 4.860998 5.831817 20 C 4.744646 4.798008 2.438514 4.689435 6.168601 21 C 4.829771 2.528393 3.456401 6.032850 5.414050 22 C 3.915460 4.551109 6.182000 4.770535 2.436316 23 C 5.075507 5.073314 2.792492 5.193667 6.529372 24 C 4.941022 5.523465 7.021082 5.352734 3.585955 25 C 5.612394 3.475155 4.082748 6.531268 6.171757 26 C 6.160052 6.702969 8.326554 6.588490 4.722504 27 C 5.225900 5.710176 7.008906 5.442204 4.126464 28 C 7.353930 7.816609 9.424303 7.674061 5.972486 29 C 6.587285 6.980545 8.277388 6.710085 5.511157 30 C 7.538319 7.938253 9.403750 7.727719 6.302813 31 C 8.919026 9.261884 10.705484 9.041721 7.719918 32 H 1.093368 2.820439 2.635099 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624548 34 H 2.746429 1.088995 2.863236 4.224680 3.072409 35 H 2.167554 4.191489 3.541531 1.090542 2.755609 36 H 2.171109 4.245527 2.704377 1.092563 3.447506 37 H 2.163675 4.706014 4.018083 1.092474 2.726290 38 H 3.224477 2.424250 2.713651 3.780721 3.754847 39 H 3.754689 3.880221 2.130412 3.633861 4.938888 40 H 5.160677 5.067999 3.424296 5.641545 6.474510 41 H 5.625712 5.706006 3.422495 5.392210 7.024275 42 H 4.987963 2.864162 3.752797 6.272079 5.569138 43 H 4.950312 5.421724 7.181567 5.813783 3.495954 44 H 6.467524 4.458264 4.880726 7.254566 7.021148 45 H 6.338557 6.920677 8.607351 6.861666 4.845960 46 H 4.582929 5.062996 6.147821 4.727766 3.726462 47 H 8.289248 8.742339 10.415581 8.629920 6.866058 48 H 7.054457 7.380058 8.513185 7.064657 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630570 6.796716 0.000000 19 C 1.383866 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512276 4.146540 6.839066 4.231700 4.779632 22 C 6.655572 7.280650 1.367525 8.010995 8.550831 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900564 7.769792 1.475712 9.254081 9.142632 25 C 4.684463 4.172287 7.311650 5.295922 4.835147 26 C 9.124130 9.134325 2.510018 10.489404 10.501571 27 C 8.073753 7.529227 2.484027 9.380218 8.907349 28 C 10.313421 10.123087 3.780480 11.671387 11.503196 29 C 9.392541 8.694764 3.763652 10.680785 10.061232 30 C 10.435014 9.928205 4.269689 11.759731 11.305437 31 C 11.782749 11.147583 5.704850 13.092449 12.514350 32 H 2.751610 3.851140 4.310073 3.981720 4.821366 33 H 4.138241 4.472318 3.619748 5.461279 5.724283 34 H 2.923684 4.160079 4.698843 4.202642 5.157659 35 H 4.564351 3.834101 4.110073 5.586229 4.990220 36 H 3.375654 3.006517 5.356524 4.162624 3.855304 37 H 4.557288 4.631801 4.321661 5.525751 5.585539 38 H 3.997461 2.872344 4.913089 5.045456 4.186704 39 H 3.350802 1.082976 6.587386 3.865986 2.145375 40 H 2.151581 3.865431 8.647432 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413514 4.633185 7.090595 4.060031 5.146663 43 H 7.572861 8.317718 2.212360 8.918023 9.575063 44 H 5.568935 4.711320 8.037563 6.063931 5.265378 45 H 9.262040 9.535397 2.740325 10.627926 10.875488 46 H 7.296810 6.558431 2.673269 8.561110 7.928196 47 H 11.252776 11.158090 4.654792 12.618397 12.535916 48 H 9.717878 8.765485 4.630823 10.952274 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887879 0.000000 23 C 4.793412 8.844295 0.000000 24 C 7.843020 2.537891 9.783419 0.000000 25 C 2.091291 7.716076 5.337620 8.015739 0.000000 26 C 8.968697 3.031558 11.090655 1.400534 9.218983 27 C 7.911919 3.763490 9.721622 1.400282 7.722829 28 C 9.999158 4.411650 12.189205 2.421701 10.037994 29 C 9.059708 4.946479 10.951972 2.422021 8.678083 30 C 10.041100 5.207926 12.127719 2.794161 9.793675 31 C 11.273100 6.619130 13.399416 4.229345 10.874261 32 H 4.832728 4.221098 4.846604 5.693979 5.970466 33 H 3.238948 3.841587 6.110543 4.617484 3.884539 34 H 2.644526 4.519290 5.146418 5.957407 4.136241 35 H 6.343434 4.880627 5.735274 4.918602 6.513560 36 H 6.019882 5.791770 4.337515 6.413352 6.495721 37 H 6.910558 4.657007 5.955657 5.393443 7.551915 38 H 3.704655 5.656256 5.087349 5.588748 3.184479 39 H 4.595835 7.261603 3.369155 7.389784 4.182827 40 H 4.722234 8.516211 2.161390 9.973718 6.026514 41 H 5.584041 9.420635 2.144255 9.811980 5.308930 42 H 1.080325 6.935646 4.875520 8.213664 3.150650 43 H 7.626901 1.079885 9.814547 2.942674 8.520664 44 H 3.135550 8.553155 5.900942 8.605794 1.080411 45 H 9.184369 2.744551 11.344309 2.162202 9.659424 46 H 7.222134 4.025524 8.807350 2.146585 6.913891 47 H 10.899296 5.074797 13.184722 3.404352 11.000538 48 H 9.327088 5.884773 11.093228 3.404991 8.707528 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803831 6.149355 8.073742 7.527823 8.391052 33 H 5.757601 4.828407 6.832255 6.067006 6.965596 34 H 7.023562 6.362681 8.230838 7.672773 8.517504 35 H 6.212409 4.762322 7.163780 5.942891 7.048844 36 H 7.669827 6.423089 8.738899 7.661772 8.736557 37 H 6.492490 5.654668 7.606939 6.901296 7.786403 38 H 6.948226 5.177896 7.789911 6.254252 7.489519 39 H 8.782823 6.971206 9.663832 8.044077 9.336603 40 H 11.151025 10.207423 12.381740 11.535248 12.558782 41 H 11.193724 9.449259 12.122590 10.524520 11.819423 42 H 9.271008 8.448571 10.383655 9.653973 10.558293 43 H 2.929452 4.299336 4.257879 5.300034 5.282874 44 H 9.812794 8.162343 10.524525 8.998495 10.153335 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279985 3.311363 0.000000 34 H 9.881810 2.593474 1.778241 0.000000 35 H 8.298190 3.058453 4.283878 4.731156 0.000000 36 H 10.024259 2.492571 4.743947 4.530548 1.775879 37 H 9.105299 2.474346 4.898133 4.856638 1.774418 38 H 8.656535 4.034875 2.572725 3.479122 3.481586 39 H 10.487010 4.307079 4.508511 4.617227 3.520237 40 H 13.918213 4.511745 6.141408 4.678048 6.461723 41 H 12.964778 5.797377 6.571421 6.157463 5.546196 42 H 11.838531 4.756458 3.632035 2.540596 6.742330 43 H 6.622786 5.156422 4.671938 5.293534 5.938729 44 H 11.138750 6.907504 4.774812 5.187908 7.120416 45 H 4.583627 6.828193 6.012221 7.076423 6.644669 46 H 4.597344 5.589875 4.283440 5.827724 3.960772 47 H 2.675814 8.947573 7.746800 9.088841 8.163849 48 H 2.675812 8.060001 6.517782 8.175842 6.188205 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815739 0.000000 39 H 3.152698 4.691586 2.393514 0.000000 40 H 4.970403 6.179281 6.022934 4.948349 0.000000 41 H 4.520320 6.286944 4.733639 2.493933 4.298068 42 H 6.245943 7.042931 4.522037 5.253968 4.318940 43 H 6.830346 5.623616 6.644742 8.319430 9.355965 44 H 7.183447 8.308051 3.708322 4.557410 6.825447 45 H 7.949719 6.655144 7.500147 9.294536 11.201781 46 H 5.631635 5.100258 4.219348 5.944356 9.440621 47 H 9.706815 8.492884 8.836168 10.724666 13.291491 48 H 7.932205 7.349020 6.309669 8.009344 11.864020 41 42 43 44 45 41 H 0.000000 42 H 6.041796 0.000000 43 H 10.463838 7.606704 0.000000 44 H 5.539510 4.166574 9.360728 0.000000 45 H 11.637236 9.364781 2.295248 10.334964 0.000000 46 H 8.426135 7.828040 4.765982 7.323324 4.294927 47 H 13.175606 11.237191 4.714642 11.497326 2.454825 48 H 10.460088 10.014923 6.315966 8.904731 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238562024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817394883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000002 -0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2294 1835. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000003504 -0.000002325 2 9 0.000000384 -0.000002271 -0.000000352 3 9 -0.000000274 0.000002009 0.000000483 4 8 -0.000000236 0.000001646 0.000000740 5 7 0.000000175 -0.000000955 0.000003078 6 7 0.000000062 -0.000000405 -0.000001574 7 7 -0.000000019 0.000000490 0.000004067 8 7 0.000000312 -0.000000778 0.000005721 9 7 -0.000000364 0.000001927 -0.000000552 10 6 -0.000000008 0.000000156 0.000000098 11 6 -0.000000004 -0.000000331 -0.000001794 12 6 0.000000356 -0.000001315 0.000001524 13 6 -0.000000117 0.000000721 0.000000194 14 6 -0.000000245 0.000001128 -0.000003100 15 6 0.000000199 -0.000001223 -0.000001845 16 6 0.000000050 -0.000000585 0.000000001 17 6 -0.000000389 0.000002432 0.000000634 18 6 0.000000187 -0.000001557 -0.000001835 19 6 0.000000099 -0.000000158 0.000000077 20 6 -0.000000517 0.000002865 0.000000693 21 6 0.000000359 -0.000001530 0.000004217 22 6 0.000000534 -0.000003226 -0.000002151 23 6 -0.000000346 0.000001594 0.000000289 24 6 0.000000128 -0.000000804 -0.000001545 25 6 0.000000006 0.000000595 0.000005685 26 6 0.000000272 -0.000001760 -0.000002061 27 6 -0.000000164 0.000000924 -0.000000858 28 6 0.000000113 -0.000001078 -0.000001785 29 6 -0.000000297 0.000001578 -0.000000512 30 6 -0.000000117 0.000000627 -0.000001056 31 6 -0.000000249 0.000001332 -0.000000786 32 1 0.000000177 -0.000001366 -0.000002156 33 1 0.000000291 -0.000001481 0.000001640 34 1 0.000000440 -0.000002586 0.000001102 35 1 -0.000000426 0.000002183 -0.000002725 36 1 -0.000000358 0.000001737 -0.000003039 37 1 -0.000000208 0.000000704 -0.000004442 38 1 -0.000000305 0.000001802 0.000001918 39 1 -0.000000595 0.000003356 0.000000777 40 1 0.000000188 -0.000001163 -0.000000194 41 1 -0.000000712 0.000004212 0.000000953 42 1 0.000000561 -0.000002848 0.000003738 43 1 0.000000717 -0.000004350 -0.000002316 44 1 -0.000000148 0.000001614 0.000006578 45 1 0.000000481 -0.000003097 -0.000002607 46 1 -0.000000303 0.000001652 -0.000000445 47 1 0.000000285 -0.000001851 -0.000002161 48 1 -0.000000510 0.000002937 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006578 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000029 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 76 DE= -1.77D-11 DEPred=-3.52D-11 R= 5.04D-01 Trust test= 5.04D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00177 0.00316 0.00363 0.00503 0.00609 Eigenvalues --- 0.00876 0.00954 0.01184 0.01444 0.01504 Eigenvalues --- 0.01743 0.01873 0.01959 0.02101 0.02105 Eigenvalues --- 0.02147 0.02160 0.02179 0.02197 0.02206 Eigenvalues --- 0.02213 0.02219 0.02229 0.02244 0.02254 Eigenvalues --- 0.02270 0.02279 0.02289 0.02318 0.02469 Eigenvalues --- 0.02513 0.02698 0.02916 0.03374 0.03951 Eigenvalues --- 0.04954 0.05200 0.05284 0.05570 0.05612 Eigenvalues --- 0.05696 0.06032 0.06433 0.06547 0.06974 Eigenvalues --- 0.07707 0.08335 0.08491 0.09320 0.12304 Eigenvalues --- 0.14637 0.15259 0.15537 0.15941 0.15968 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16008 Eigenvalues --- 0.16029 0.16102 0.16162 0.16442 0.17100 Eigenvalues --- 0.17640 0.19522 0.20258 0.21977 0.22236 Eigenvalues --- 0.22859 0.23057 0.23361 0.23954 0.24061 Eigenvalues --- 0.24283 0.24763 0.24828 0.25006 0.25186 Eigenvalues --- 0.25448 0.25866 0.26236 0.26630 0.27453 Eigenvalues --- 0.28557 0.29337 0.29787 0.30539 0.32035 Eigenvalues --- 0.32571 0.32711 0.33909 0.34517 0.34528 Eigenvalues --- 0.34603 0.34662 0.34769 0.34981 0.35107 Eigenvalues --- 0.35443 0.35490 0.35555 0.35596 0.35658 Eigenvalues --- 0.35741 0.35809 0.36038 0.36063 0.36213 Eigenvalues --- 0.36574 0.40440 0.41426 0.42110 0.42638 Eigenvalues --- 0.43015 0.43554 0.44362 0.45928 0.46393 Eigenvalues --- 0.46595 0.46853 0.47545 0.47797 0.47923 Eigenvalues --- 0.48012 0.49256 0.50064 0.50439 0.51944 Eigenvalues --- 0.52492 0.53572 0.55218 0.56464 0.61197 Eigenvalues --- 0.64245 0.65688 1.28731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.91682454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77312343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 -0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35576 -0.00000 0.00000 -0.00001 -0.00001 1.35575 D8 3.03744 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00001 0.00001 -1.02794 D11 1.05841 0.00000 0.00000 0.00001 0.00001 1.05842 D12 3.12153 0.00000 0.00000 0.00001 0.00001 3.12154 D13 1.97337 0.00000 0.00000 0.00002 0.00002 1.97339 D14 -2.22346 0.00000 0.00000 0.00002 0.00002 -2.22344 D15 -0.16034 0.00000 0.00000 0.00002 0.00002 -0.16032 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00001 -0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25050 -0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 -0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99199 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22535 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14877 D51 -1.99928 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96993 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17095 D66 0.95996 0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10474 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02618 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92632 0.00000 0.00000 0.00005 0.00005 -2.92628 D90 0.21690 0.00000 0.00000 0.00004 0.00004 0.21694 D91 0.22994 0.00000 0.00000 0.00005 0.00005 0.22999 D92 -2.91002 0.00000 0.00000 0.00005 0.00005 -2.90998 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.317677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701275 2.596198 2 9 0 -3.549681 -0.999938 1.766497 3 9 0 -6.991857 -0.956897 -1.399005 4 8 0 -0.814832 0.236510 -1.265620 5 7 0 -2.119232 2.019138 0.700677 6 7 0 1.555784 -1.052670 0.249855 7 7 0 -1.848963 2.725762 -0.421599 8 7 0 -3.658800 3.572164 0.623470 9 7 0 8.633197 0.990258 -1.670485 10 6 0 -1.514160 -0.222357 -0.134566 11 6 0 -0.878711 -1.580832 0.288848 12 6 0 -1.367229 0.817530 1.004047 13 6 0 -2.998765 -0.433029 -0.467693 14 6 0 -0.818965 -2.561860 -0.886511 15 6 0 0.489513 -1.408368 0.897827 16 6 0 -3.943041 -0.806155 0.487324 17 6 0 -3.470919 -0.247447 -1.767012 18 6 0 2.659044 -0.984253 1.074821 19 6 0 -5.286133 -0.988480 0.208136 20 6 0 -4.810075 -0.419759 -2.100278 21 6 0 -3.203827 2.529777 1.300506 22 6 0 2.417613 -1.300353 2.383223 23 6 0 -5.695392 -0.787372 -1.100668 24 6 0 3.954097 -0.573981 0.498419 25 6 0 -2.799296 3.644589 -0.422005 26 6 0 5.152286 -0.726627 1.207316 27 6 0 3.990536 -0.016974 -0.785794 28 6 0 6.357723 -0.323944 0.655559 29 6 0 5.190574 0.387211 -1.349125 30 6 0 6.379786 0.236095 -0.627254 31 6 0 7.625989 0.652895 -1.204322 32 1 0 -1.530188 -1.997609 1.061718 33 1 0 -0.313084 1.081628 1.107580 34 1 0 -1.735275 0.429395 1.952626 35 1 0 -0.160358 -2.178896 -1.666804 36 1 0 -1.815126 -2.714664 -1.308419 37 1 0 -0.436402 -3.527067 -0.546628 38 1 0 -1.012759 1.183306 -1.366091 39 1 0 -2.758125 0.033418 -2.532438 40 1 0 -5.983030 -1.274989 0.985261 41 1 0 -5.163977 -0.273261 -3.113406 42 1 0 -3.613180 2.120675 2.212738 43 1 0 3.102531 -1.307177 3.218083 44 1 0 -2.866914 4.390547 -1.200633 45 1 0 5.152795 -1.174284 2.194849 46 1 0 3.064254 0.097218 -1.336110 47 1 0 7.280727 -0.446924 1.210459 48 1 0 5.210233 0.820141 -2.342797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755390 4.676627 0.000000 4 O 4.599877 4.266373 6.292666 0.000000 5 N 5.073751 3.506705 6.083414 2.957287 0.000000 6 N 2.560114 5.326233 8.705750 3.094911 4.810924 7 N 5.960639 4.643388 6.400520 2.824566 1.353465 8 N 7.159260 4.714078 5.975957 4.773196 2.188177 9 N 9.348026 12.813908 15.748251 9.486691 11.058739 10 C 3.851063 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107244 6.372496 2.392318 3.829919 12 C 3.663072 2.940683 6.368650 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419615 2.855134 14 C 3.920860 4.115199 6.398684 2.823937 5.019502 15 C 1.745041 4.151685 7.839015 3.014539 4.311869 16 C 5.234253 1.352246 3.588348 3.734388 3.369582 17 C 6.251326 3.613604 3.610506 2.745980 3.613026 18 C 2.534341 6.247153 9.962954 4.362997 5.656170 19 C 6.542590 2.333214 2.343800 4.864678 4.395182 20 C 7.400047 4.108181 2.353821 4.133922 4.586306 21 C 5.942897 3.577101 5.813211 4.189436 1.340483 22 C 1.715558 6.006596 10.146987 5.111233 5.867959 23 C 7.497706 3.587464 1.341106 4.989530 4.889812 24 C 3.981609 7.622082 11.115788 5.148924 6.606852 25 C 7.097836 5.188859 6.301252 4.032962 2.089257 26 C 4.705625 8.724197 12.422808 6.530662 7.789152 27 C 4.968939 8.020928 11.039586 4.835913 6.609434 28 C 6.079611 9.992388 13.521581 7.446515 8.794932 29 C 6.287199 9.382076 12.256457 6.007877 7.765188 30 C 6.759434 10.288447 13.446921 7.222883 8.784984 31 C 8.190469 11.681320 14.707507 8.451308 10.023222 32 H 2.775270 2.360172 6.080137 3.304471 4.075731 33 H 3.334508 3.904184 7.419203 2.568668 2.075251 34 H 3.346098 2.317262 6.386462 3.352839 2.059632 35 H 4.387971 4.966388 6.945098 2.534457 5.202465 36 H 4.787570 3.924803 5.467769 3.116384 5.151488 37 H 3.827525 4.629194 7.092695 3.850282 5.928582 38 H 5.212928 4.584282 6.350682 0.972467 2.488861 39 H 6.458473 4.491685 4.493316 2.328617 3.847635 40 H 6.949001 2.570441 2.608379 5.836212 5.085391 41 H 8.352866 5.191095 2.597629 4.752814 5.391920 42 H 5.822985 3.152997 5.825084 4.845596 2.128032 43 H 2.452441 6.815675 11.105714 6.150797 6.683451 44 H 8.043882 6.190910 6.756454 4.633712 3.130110 45 H 4.439284 8.714756 12.667108 7.041148 8.081638 46 H 4.898205 7.387426 10.111404 3.882226 5.891587 47 H 6.780241 10.858764 14.518128 8.493299 9.731422 48 H 7.108249 9.845561 12.366876 6.148361 8.026293 6 7 8 9 10 6 N 0.000000 7 N 5.130273 0.000000 8 N 6.980011 2.254789 0.000000 9 N 7.612557 10.698007 12.767993 0.000000 10 C 3.203397 2.980921 4.424081 10.334327 0.000000 11 C 2.491434 4.471340 5.864659 10.046187 1.558374 12 C 3.551121 2.430203 3.603352 10.353331 1.548998 13 C 4.652177 3.361865 4.203314 11.780280 1.536037 14 C 3.034537 5.407031 6.926107 10.127957 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509468 4.205443 4.389648 12.885845 2.574302 17 C 5.475754 3.644290 4.509893 12.167615 2.548415 18 C 1.379286 6.027073 7.802551 6.864831 4.411204 19 C 6.842345 5.099637 4.860061 14.184229 3.864217 20 C 6.815267 4.634700 4.967865 13.523846 3.842662 21 C 6.049107 2.199935 1.323611 12.300896 3.533929 22 C 2.314163 6.502330 7.985045 7.766140 4.791677 23 C 7.380640 5.253405 5.111351 14.449675 4.328429 24 C 2.458217 6.738712 8.669622 5.389338 5.515989 25 C 6.440680 1.321883 1.355364 11.802798 4.085030 26 C 3.736022 7.974324 9.821187 4.831787 6.818829 27 C 2.841347 6.461811 8.566229 4.832338 5.546887 28 C 4.873834 8.821036 10.747624 3.509328 7.912089 29 C 4.223943 7.475574 9.609708 3.509785 6.841066 30 C 5.069638 8.599596 10.652083 2.595178 7.922581 31 C 6.470778 9.730578 11.798704 1.159995 9.244067 32 H 3.327951 4.961057 5.978747 10.940141 2.140764 33 H 2.963711 2.720385 4.198922 9.368133 2.164691 34 H 3.990867 3.305023 3.917091 10.997577 2.197736 35 H 2.808401 5.334566 7.110495 9.347200 2.829943 36 H 4.068597 5.512335 6.830486 11.091663 2.771301 37 H 3.275032 6.411617 7.883658 10.194454 3.500352 38 H 3.769388 1.992605 4.082466 9.652688 1.934928 39 H 5.246957 3.539905 4.826353 11.463887 2.713422 40 H 7.577860 5.922481 5.387748 15.027255 4.725764 41 H 7.554747 5.218169 5.569299 13.929842 4.711396 42 H 6.375046 3.227743 2.152829 12.896937 3.924987 43 H 3.356721 7.350455 8.732444 7.730754 5.807833 44 H 7.161898 2.101101 2.150393 12.001469 4.923955 45 H 4.091000 8.430942 10.131249 5.633759 7.126052 46 H 2.472450 5.646705 7.817586 5.649995 4.744229 47 H 5.836494 9.802081 11.669228 3.492062 8.899975 48 H 4.856363 7.560069 9.748442 3.492509 7.154058 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910893 3.075526 0.000000 15 C 1.507526 2.900585 3.870919 2.495299 0.000000 16 C 3.166960 3.088393 1.393893 3.837939 4.492072 17 C 3.567074 3.638470 1.394848 3.628313 4.912649 18 C 3.672787 4.411610 5.890161 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861005 5.831815 20 C 4.744643 4.798011 2.438515 4.689434 6.168599 21 C 4.829775 2.528393 3.456414 6.032859 5.414047 22 C 3.915460 4.551107 6.182000 4.770533 2.436316 23 C 5.075505 5.073316 2.792492 5.193671 6.529369 24 C 4.941022 5.523447 7.021078 5.352738 3.585954 25 C 5.612396 3.475155 4.082750 6.531270 6.171758 26 C 6.160047 6.702971 8.326554 6.588477 4.722501 27 C 5.225905 5.710129 7.008896 5.442232 4.126466 28 C 7.353926 7.816603 9.424302 7.674053 5.972484 29 C 6.587289 6.980499 8.277379 6.710111 5.511159 30 C 7.538319 7.938227 9.403745 7.727728 6.302813 31 C 8.919026 9.261856 10.705478 9.041731 7.719918 32 H 1.093368 2.820442 2.635095 2.149376 2.110275 33 H 2.842349 1.091645 3.462449 4.184174 2.624545 34 H 2.746429 1.088995 2.863237 4.224681 3.072402 35 H 2.167554 4.191486 3.541536 1.090542 2.755608 36 H 2.171109 4.245529 2.704382 1.092563 3.447505 37 H 2.163675 4.706013 4.018085 1.092474 2.726289 38 H 3.224477 2.424252 2.713647 3.780717 3.754853 39 H 3.754685 3.880226 2.130412 3.633853 4.938888 40 H 5.160678 5.067999 3.424297 5.641555 6.474507 41 H 5.625708 5.706010 3.422495 5.392206 7.024273 42 H 4.987968 2.864161 3.752815 6.272091 5.569132 43 H 4.950313 5.421724 7.181567 5.813781 3.495954 44 H 6.467525 4.458265 4.880725 7.254567 7.021150 45 H 6.338548 6.920697 8.607353 6.861637 4.845953 46 H 4.582938 5.062926 6.147806 4.727814 3.726467 47 H 8.289243 8.742345 10.415582 8.629904 6.866055 48 H 7.054465 7.379998 8.513172 7.064696 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630565 6.796715 0.000000 19 C 1.383865 2.783045 7.992308 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512285 4.146562 6.839050 4.231714 4.779657 22 C 6.655568 7.280650 1.367525 8.010990 8.550830 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900558 7.769792 1.475712 9.254076 9.142632 25 C 4.684460 4.172298 7.311644 5.295920 4.835158 26 C 9.124127 9.134326 2.510017 10.489401 10.501571 27 C 8.073741 7.529224 2.484027 9.380208 8.907349 28 C 10.313417 10.123088 3.780479 11.671383 11.503197 29 C 9.392529 8.694762 3.763652 10.680776 10.061233 30 C 10.435005 9.928205 4.269688 11.759725 11.305438 31 C 11.782740 11.147583 5.704849 13.092442 12.514352 32 H 2.751608 3.851132 4.310073 3.981716 4.821358 33 H 4.138240 4.472320 3.619735 5.461279 5.724286 34 H 2.923683 4.160082 4.698828 4.202643 5.157663 35 H 4.564360 3.834104 4.110074 5.586238 4.990224 36 H 3.375666 3.006512 5.356524 4.162636 3.855301 37 H 4.557295 4.631797 4.321664 5.525756 5.585536 38 H 3.997457 2.872341 4.913095 5.045451 4.186700 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647426 1.082440 3.409956 41 H 3.839261 2.163305 8.902045 3.399868 1.083115 42 H 3.413532 4.633212 7.090573 4.060056 5.146695 43 H 7.572857 8.317719 2.212360 8.918017 9.575062 44 H 5.568929 4.711327 8.037560 6.063925 5.265385 45 H 9.262041 9.535398 2.740323 10.627924 10.875487 46 H 7.296792 6.558426 2.673268 8.561098 7.928195 47 H 11.252775 11.158092 4.654791 12.618396 12.535917 48 H 9.717862 8.765482 4.630822 10.952263 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887871 0.000000 23 C 4.793434 8.844291 0.000000 24 C 7.842993 2.537890 9.783417 0.000000 25 C 2.091290 7.716080 5.337625 8.015724 0.000000 26 C 8.968695 3.031560 11.090654 1.400533 9.218995 27 C 7.911856 3.763485 9.721618 1.400282 7.722772 28 C 9.999147 4.411652 12.189204 2.421700 10.037997 29 C 9.059642 4.946474 10.951969 2.422021 8.678023 30 C 10.041060 5.207923 12.127717 2.794161 9.793646 31 C 11.273056 6.619127 13.399415 4.229344 10.874227 32 H 4.832734 4.221098 4.846598 5.693980 5.970466 33 H 3.238944 3.841588 6.110545 4.617461 3.884540 34 H 2.644525 4.519283 5.146421 5.957385 4.136241 35 H 6.343441 4.880624 5.735281 4.918606 6.513563 36 H 6.019896 5.791768 4.337520 6.413355 6.495724 37 H 6.910565 4.657003 5.955659 5.393451 7.551917 38 H 3.704660 5.656268 5.087344 5.588749 3.184482 39 H 4.595858 7.261606 3.369154 7.389787 4.182843 40 H 4.722245 8.516204 2.161390 9.973711 6.026509 41 H 5.584069 9.420635 2.144255 9.811982 5.308946 42 H 1.080325 6.935630 4.875552 8.213631 3.150650 43 H 7.626892 1.079885 9.814543 2.942671 8.520668 44 H 3.135550 8.553163 5.900943 8.605783 1.080411 45 H 9.184392 2.744558 11.344307 2.162202 9.659462 46 H 7.222045 4.025517 8.807345 2.146585 6.913801 47 H 10.899300 5.074801 13.184722 3.404352 11.000558 48 H 9.327000 5.884767 11.093225 3.404991 8.707439 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149359 8.073740 7.527827 8.391052 33 H 5.757604 4.828347 6.832249 6.066949 6.965564 34 H 7.023559 6.362634 8.230828 7.672727 8.517474 35 H 6.212394 4.762353 7.163770 5.942920 7.048853 36 H 7.669815 6.423113 8.738892 7.661796 8.736564 37 H 6.492474 5.654709 7.606930 6.901335 7.786418 38 H 6.948241 5.177874 7.789922 6.254230 7.489513 39 H 8.782826 6.971207 9.663835 8.044079 9.336606 40 H 11.151021 10.207412 12.381736 11.535237 12.558774 41 H 11.193725 9.449263 12.122593 10.524526 11.819427 42 H 9.270998 8.448505 10.383635 9.653903 10.558246 43 H 2.929457 4.299327 4.257882 5.300025 5.282869 44 H 9.812811 8.162289 10.524533 8.998437 10.153309 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279951 3.311366 0.000000 34 H 9.881779 2.593477 1.778241 0.000000 35 H 8.298201 3.058453 4.283871 4.731155 0.000000 36 H 10.024268 2.492571 4.743945 4.530552 1.775879 37 H 9.105317 2.474347 4.898130 4.856638 1.774418 38 H 8.656528 4.034875 2.572729 3.479123 3.481583 39 H 10.487014 4.307071 4.508514 4.617231 3.520234 40 H 13.918205 4.511743 6.141408 4.678049 6.461734 41 H 12.964783 5.797367 6.571424 6.157468 5.546198 42 H 11.838480 4.756466 3.632028 2.540593 6.742340 43 H 6.622781 5.156423 4.671941 5.293527 5.938726 44 H 11.138720 6.907504 4.774814 5.187907 7.120418 45 H 4.583627 6.828186 6.012248 7.076438 6.644638 46 H 4.597344 5.589882 4.283350 5.827659 3.960830 47 H 2.675813 8.947569 7.746807 9.088842 8.163830 48 H 2.675813 8.060007 6.517707 8.175783 6.188250 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980112 4.815737 0.000000 39 H 3.152686 4.691577 2.393514 0.000000 40 H 4.970418 6.179290 6.022929 4.948348 0.000000 41 H 4.520313 6.286937 4.733636 2.493933 4.298068 42 H 6.245963 7.042941 4.522042 5.253994 4.318961 43 H 6.830344 5.623612 6.644755 8.319434 9.355958 44 H 7.183447 8.308052 3.708323 4.557424 6.825439 45 H 7.949691 6.655104 7.500172 9.294538 11.201779 46 H 5.631678 5.100325 4.219303 5.944356 9.440607 47 H 9.706799 8.492863 8.836186 10.724670 13.291488 48 H 7.932242 7.349076 6.309633 8.009346 11.864008 41 42 43 44 45 41 H 0.000000 42 H 6.041831 0.000000 43 H 10.463838 7.606685 0.000000 44 H 5.539522 4.166574 9.360737 0.000000 45 H 11.637234 9.364795 2.295267 10.335007 0.000000 46 H 8.426139 7.827951 4.765970 7.323236 4.294927 47 H 13.175608 11.237186 4.714649 11.497352 2.454826 48 H 10.460096 10.014834 6.315954 8.904641 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241966714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820799729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3574. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3574. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3122 610. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000501 -0.000003459 -0.000002347 2 9 0.000000370 -0.000002255 -0.000000359 3 9 -0.000000421 0.000002017 0.000000439 4 8 -0.000000385 0.000001681 0.000000515 5 7 0.000000043 -0.000000911 0.000003349 6 7 -0.000000087 -0.000000470 -0.000001516 7 7 0.000000094 0.000000599 0.000004070 8 7 0.000000248 -0.000000914 0.000005558 9 7 -0.000000472 0.000001887 -0.000000526 10 6 -0.000000002 0.000000123 0.000000318 11 6 0.000000042 -0.000000335 -0.000001751 12 6 0.000000300 -0.000001344 0.000001432 13 6 -0.000000146 0.000000660 0.000000159 14 6 -0.000000278 0.000001122 -0.000003114 15 6 0.000000281 -0.000001194 -0.000001903 16 6 0.000000247 -0.000000531 -0.000000024 17 6 -0.000000418 0.000002428 0.000000585 18 6 0.000000231 -0.000001441 -0.000001748 19 6 -0.000000149 -0.000000161 -0.000000117 20 6 -0.000000462 0.000002860 0.000000671 21 6 0.000000496 -0.000001617 0.000004229 22 6 0.000000584 -0.000003324 -0.000002130 23 6 -0.000000126 0.000001549 0.000000547 24 6 0.000000133 -0.000000849 -0.000001560 25 6 -0.000000008 0.000000651 0.000005700 26 6 0.000000300 -0.000001735 -0.000002076 27 6 -0.000000208 0.000000916 -0.000000871 28 6 0.000000030 -0.000001097 -0.000001773 29 6 -0.000000223 0.000001546 -0.000000479 30 6 -0.000000112 0.000000645 -0.000001090 31 6 -0.000000100 0.000001396 -0.000000821 32 1 0.000000222 -0.000001418 -0.000002141 33 1 0.000000302 -0.000001467 0.000001625 34 1 0.000000442 -0.000002542 0.000001055 35 1 -0.000000451 0.000002169 -0.000002685 36 1 -0.000000384 0.000001733 -0.000003056 37 1 -0.000000212 0.000000689 -0.000004454 38 1 -0.000000219 0.000001843 0.000001897 39 1 -0.000000537 0.000003410 0.000000816 40 1 0.000000237 -0.000001178 -0.000000170 41 1 -0.000000732 0.000004236 0.000000947 42 1 0.000000510 -0.000002838 0.000003745 43 1 0.000000729 -0.000004370 -0.000002331 44 1 -0.000000151 0.000001633 0.000006573 45 1 0.000000470 -0.000003057 -0.000002567 46 1 -0.000000301 0.000001623 -0.000000467 47 1 0.000000286 -0.000001818 -0.000002126 48 1 -0.000000512 0.000002906 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000041 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 77 DE= 3.50D-11 DEPred=-1.32D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00183 0.00314 0.00352 0.00513 0.00604 Eigenvalues --- 0.00878 0.00951 0.01200 0.01445 0.01502 Eigenvalues --- 0.01740 0.01872 0.01957 0.02100 0.02103 Eigenvalues --- 0.02148 0.02162 0.02178 0.02196 0.02207 Eigenvalues --- 0.02213 0.02217 0.02229 0.02244 0.02255 Eigenvalues --- 0.02270 0.02279 0.02289 0.02319 0.02475 Eigenvalues --- 0.02515 0.02698 0.02907 0.03344 0.03955 Eigenvalues --- 0.04955 0.05239 0.05287 0.05569 0.05612 Eigenvalues --- 0.05698 0.06012 0.06435 0.06540 0.07014 Eigenvalues --- 0.07696 0.08322 0.08543 0.09318 0.12325 Eigenvalues --- 0.14557 0.15325 0.15584 0.15939 0.15973 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16008 Eigenvalues --- 0.16028 0.16099 0.16162 0.16450 0.17099 Eigenvalues --- 0.17624 0.19595 0.20311 0.21976 0.22222 Eigenvalues --- 0.22860 0.23001 0.23335 0.23938 0.24061 Eigenvalues --- 0.24276 0.24758 0.24838 0.25009 0.25204 Eigenvalues --- 0.25450 0.25856 0.26270 0.26623 0.27427 Eigenvalues --- 0.28638 0.29298 0.29810 0.30600 0.32054 Eigenvalues --- 0.32587 0.32719 0.33956 0.34515 0.34527 Eigenvalues --- 0.34604 0.34661 0.34837 0.35006 0.35100 Eigenvalues --- 0.35452 0.35489 0.35557 0.35600 0.35652 Eigenvalues --- 0.35734 0.35810 0.36039 0.36064 0.36216 Eigenvalues --- 0.36672 0.40423 0.41455 0.42108 0.42635 Eigenvalues --- 0.43026 0.43558 0.44284 0.45922 0.46427 Eigenvalues --- 0.46640 0.46875 0.47565 0.47794 0.47934 Eigenvalues --- 0.47995 0.49249 0.49993 0.50390 0.52013 Eigenvalues --- 0.52487 0.53569 0.55223 0.56461 0.61281 Eigenvalues --- 0.64434 0.65828 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.36531360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83369414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84319 0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75744 0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35575 -0.00000 0.00000 0.00001 0.00001 1.35575 D8 3.03744 -0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02795 D11 1.05842 -0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 0.00000 -0.00001 -0.00001 3.12153 D13 1.97339 -0.00000 0.00000 -0.00002 -0.00002 1.97337 D14 -2.22344 -0.00000 0.00000 -0.00002 -0.00002 -2.22346 D15 -0.16032 -0.00000 0.00000 -0.00002 -0.00002 -0.16034 D16 -0.01599 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02902 D19 0.11911 -0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 0.00000 0.00000 -0.00001 -0.00001 1.25050 D32 -2.98702 0.00000 0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 -0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 0.00000 -0.00001 -0.00001 0.06359 D50 1.14877 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00001 -1.99928 D52 -0.96993 0.00000 0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 -0.00001 -0.00001 2.16520 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.92999 D64 -1.22226 -0.00000 0.00000 -0.00001 -0.00001 -1.22228 D65 -2.17095 -0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95997 -0.00000 0.00000 -0.00001 -0.00001 0.95996 D67 -0.10474 -0.00000 0.00000 -0.00001 -0.00001 -0.10476 D68 3.02618 -0.00000 0.00000 -0.00001 -0.00001 3.02616 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00001 -0.00001 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92628 -0.00000 0.00000 -0.00006 -0.00006 -2.92634 D90 0.21694 -0.00000 0.00000 -0.00006 -0.00006 0.21688 D91 0.22999 -0.00000 0.00000 -0.00007 -0.00007 0.22992 D92 -2.90998 -0.00000 0.00000 -0.00007 -0.00007 -2.91004 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00001 -0.00001 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.117318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701258 2.596198 2 9 0 -3.549686 -0.999968 1.766485 3 9 0 -6.991849 -0.956891 -1.399031 4 8 0 -0.814830 0.236535 -1.265603 5 7 0 -2.119250 2.019135 0.700706 6 7 0 1.555789 -1.052666 0.249854 7 7 0 -1.848971 2.725777 -0.421557 8 7 0 -3.658837 3.572142 0.623493 9 7 0 8.633208 0.990212 -1.670512 10 6 0 -1.514160 -0.222348 -0.134557 11 6 0 -0.878707 -1.580824 0.288846 12 6 0 -1.367241 0.817529 1.004068 13 6 0 -2.998763 -0.433023 -0.467694 14 6 0 -0.818957 -2.561843 -0.886520 15 6 0 0.489517 -1.408359 0.897825 16 6 0 -3.943042 -0.806168 0.487313 17 6 0 -3.470912 -0.247421 -1.767012 18 6 0 2.659048 -0.984246 1.074820 19 6 0 -5.286131 -0.988495 0.208116 20 6 0 -4.810066 -0.419733 -2.100286 21 6 0 -3.203862 2.529753 1.300523 22 6 0 2.417615 -1.300339 2.383223 23 6 0 -5.695386 -0.787367 -1.100686 24 6 0 3.954103 -0.573983 0.498415 25 6 0 -2.799316 3.644592 -0.421967 26 6 0 5.152284 -0.726559 1.207341 27 6 0 3.990554 -0.017055 -0.785833 28 6 0 6.357723 -0.323887 0.655578 29 6 0 5.190593 0.387117 -1.349170 30 6 0 6.379796 0.236071 -0.627270 31 6 0 7.626000 0.652858 -1.204344 32 1 0 -1.530182 -1.997609 1.061714 33 1 0 -0.313099 1.081631 1.107610 34 1 0 -1.735291 0.429381 1.952641 35 1 0 -0.160352 -2.178871 -1.666811 36 1 0 -1.815119 -2.714647 -1.308430 37 1 0 -0.436391 -3.527051 -0.546645 38 1 0 -1.012756 1.183332 -1.366063 39 1 0 -2.758116 0.033460 -2.532430 40 1 0 -5.983030 -1.275019 0.985234 41 1 0 -5.163965 -0.273219 -3.113414 42 1 0 -3.613224 2.120635 2.212744 43 1 0 3.102532 -1.307164 3.218085 44 1 0 -2.866930 4.390560 -1.200586 45 1 0 5.152786 -1.174149 2.194904 46 1 0 3.064278 0.097085 -1.336171 47 1 0 7.280719 -0.446813 1.210502 48 1 0 5.210260 0.819984 -2.342869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755396 4.676627 0.000000 4 O 4.599867 4.266373 6.292666 0.000000 5 N 5.073738 3.506711 6.083408 2.957287 0.000000 6 N 2.560113 5.326240 8.705752 3.094913 4.810939 7 N 5.960621 4.643397 6.400523 2.824569 1.353465 8 N 7.159249 4.714078 5.975928 4.773189 2.188177 9 N 9.348028 12.813926 15.748249 9.486696 11.058784 10 C 3.851056 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107240 6.372498 2.392319 3.829919 12 C 3.663060 2.940687 6.368647 2.407098 1.449622 13 C 5.014811 2.369915 4.133590 2.419614 2.855132 14 C 3.920867 4.115188 6.398682 2.823940 5.019502 15 C 1.745041 4.151688 7.839019 3.014535 4.311872 16 C 5.234255 1.352246 3.588348 3.734388 3.369583 17 C 6.251326 3.613604 3.610506 2.745979 3.613018 18 C 2.534341 6.247162 9.962957 4.362994 5.656182 19 C 6.542595 2.333214 2.343800 4.864677 4.395182 20 C 7.400049 4.108181 2.353821 4.133921 4.586298 21 C 5.942888 3.577100 5.813186 4.189430 1.340483 22 C 1.715558 6.006603 10.146991 5.111225 5.867957 23 C 7.497711 3.587464 1.341106 4.989529 4.889807 24 C 3.981610 7.622094 11.115790 5.148924 6.606875 25 C 7.097820 5.188865 6.301241 4.032959 2.089257 26 C 4.705624 8.724202 12.422810 6.530655 7.789141 27 C 4.968943 8.020952 11.039587 4.835928 6.609506 28 C 6.079612 9.992395 13.521582 7.446511 8.794933 29 C 6.287203 9.382100 12.256457 6.007892 7.765261 30 C 6.759437 10.288463 13.446921 7.222888 8.785022 31 C 8.190471 11.681337 14.707506 8.451313 10.023264 32 H 2.775272 2.360167 6.080146 3.304472 4.075728 33 H 3.334489 3.904187 7.419200 2.568669 2.075251 34 H 3.346090 2.317266 6.386459 3.352840 2.059632 35 H 4.387976 4.966379 6.945091 2.534461 5.202467 36 H 4.787575 3.924787 5.467765 3.116390 5.151486 37 H 3.827537 4.629182 7.092695 3.850285 5.928581 38 H 5.212911 4.584286 6.350685 0.972467 2.488861 39 H 6.458471 4.491685 4.493316 2.328616 3.847626 40 H 6.949007 2.570441 2.608380 5.836211 5.085392 41 H 8.352869 5.191095 2.597629 4.752813 5.391909 42 H 5.822981 3.152990 5.825049 4.845590 2.128032 43 H 2.452440 6.815682 11.105719 6.150788 6.683447 44 H 8.043865 6.190917 6.756447 4.633709 3.130110 45 H 4.439282 8.714753 12.667113 7.041135 8.081597 46 H 4.898210 7.387458 10.111406 3.882255 5.891698 47 H 6.780240 10.858765 14.518129 8.493290 9.731403 48 H 7.108253 9.845591 12.366874 6.148383 8.026395 6 7 8 9 10 6 N 0.000000 7 N 5.130284 0.000000 8 N 6.980027 2.254789 0.000000 9 N 7.612556 10.698045 12.768053 0.000000 10 C 3.203403 2.980924 4.424074 10.334338 0.000000 11 C 2.491434 4.471342 5.864654 10.046185 1.558374 12 C 3.551137 2.430202 3.603351 10.353366 1.548998 13 C 4.652180 3.361870 4.203300 11.780286 1.536037 14 C 3.034532 5.407036 6.926097 10.127940 2.553819 15 C 1.297429 4.929542 6.487641 8.869566 2.546990 16 C 5.509473 4.205450 4.389637 12.885855 2.574303 17 C 5.475755 3.644290 4.509866 12.167612 2.548415 18 C 1.379286 6.027077 7.802566 6.864832 4.411207 19 C 6.842349 5.099644 4.860044 14.184236 3.864217 20 C 6.815268 4.634701 4.967833 13.523841 3.842662 21 C 6.049124 2.199935 1.323611 12.300954 3.533922 22 C 2.314163 6.502320 7.985048 7.766144 4.791674 23 C 7.380642 5.253408 5.111325 14.449675 4.328429 24 C 2.458217 6.738727 8.669651 5.389339 5.515995 25 C 6.440692 1.321883 1.355364 11.802847 4.085028 26 C 3.736028 7.974303 9.821179 4.831787 6.818827 27 C 2.841340 6.461879 8.566312 4.832338 5.546907 28 C 4.873838 8.821026 10.747629 3.509329 7.912090 29 C 4.223937 7.475645 9.609796 3.509784 6.841085 30 C 5.069638 8.599626 10.652132 2.595178 7.922592 31 C 6.470778 9.730613 11.798761 1.159995 9.244077 32 H 3.327950 4.961058 5.978740 10.940139 2.140764 33 H 2.963733 2.720381 4.198925 9.368176 2.164691 34 H 3.990884 3.305023 3.917092 10.997616 2.197736 35 H 2.808395 5.334572 7.110487 9.347181 2.829944 36 H 4.068593 5.512341 6.830471 11.091646 2.771301 37 H 3.275023 6.411622 7.883649 10.194428 3.500353 38 H 3.769390 1.992607 4.082461 9.652700 1.934929 39 H 5.246957 3.539901 4.826325 11.463880 2.713422 40 H 7.577864 5.922489 5.387736 15.027265 4.725764 41 H 7.554747 5.218166 5.569263 13.929832 4.711396 42 H 6.375066 3.227743 2.152829 12.897001 3.924978 43 H 3.356721 7.350442 8.732447 7.730763 5.807829 44 H 7.161908 2.101101 2.150392 12.001516 4.923954 45 H 4.091011 8.430890 10.131205 5.633759 7.126043 46 H 2.472436 5.646819 7.817710 5.649995 4.744261 47 H 5.836499 9.802051 11.669210 3.492064 8.899971 48 H 4.856355 7.560174 9.748566 3.492509 7.154084 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075523 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837931 4.492074 17 C 3.567078 3.638466 1.394848 3.628316 4.912651 18 C 3.672788 4.411622 5.890164 4.293272 2.217671 19 C 4.447782 4.387819 2.448943 4.860998 5.831818 20 C 4.744647 4.798007 2.438514 4.689437 6.168601 21 C 4.829770 2.528393 3.456400 6.032849 5.414050 22 C 3.915460 4.551107 6.182000 4.770536 2.436316 23 C 5.075507 5.073314 2.792492 5.193668 6.529372 24 C 4.941022 5.523468 7.021082 5.352732 3.585955 25 C 5.612394 3.475155 4.082746 6.531268 6.171757 26 C 6.160053 6.702965 8.326553 6.588494 4.722505 27 C 5.225898 5.710188 7.008908 5.442194 4.126462 28 C 7.353930 7.816607 9.424303 7.674063 5.972487 29 C 6.587282 6.980557 8.277390 6.710075 5.511156 30 C 7.538318 7.938258 9.403751 7.727715 6.302813 31 C 8.919025 9.261889 10.705484 9.041716 7.719918 32 H 1.093368 2.820438 2.635099 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624548 34 H 2.746429 1.088995 2.863236 4.224680 3.072409 35 H 2.167554 4.191489 3.541531 1.090542 2.755609 36 H 2.171109 4.245527 2.704378 1.092563 3.447505 37 H 2.163675 4.706014 4.018084 1.092474 2.726290 38 H 3.224477 2.424251 2.713650 3.780721 3.754847 39 H 3.754690 3.880221 2.130412 3.633862 4.938888 40 H 5.160677 5.067999 3.424297 5.641545 6.474511 41 H 5.625713 5.706005 3.422495 5.392212 7.024275 42 H 4.987961 2.864161 3.752796 6.272077 5.569137 43 H 4.950312 5.421722 7.181567 5.813784 3.495954 44 H 6.467524 4.458264 4.880723 7.254566 7.021149 45 H 6.338561 6.920667 8.607349 6.861675 4.845962 46 H 4.582924 5.063016 6.147824 4.727748 3.726459 47 H 8.289250 8.742334 10.415580 8.629925 6.866059 48 H 7.054454 7.380075 8.513188 7.064642 6.144349 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796715 0.000000 19 C 1.383866 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512274 4.146539 6.839067 4.231698 4.779630 22 C 6.655572 7.280649 1.367525 8.010996 8.550831 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900565 7.769791 1.475712 9.254082 9.142631 25 C 4.684460 4.172285 7.311651 5.295918 4.835144 26 C 9.124129 9.134324 2.510018 10.489403 10.501570 27 C 8.073756 7.529227 2.484028 9.380219 8.907348 28 C 10.313421 10.123085 3.780480 11.671386 11.503195 29 C 9.392544 8.694763 3.763652 10.680787 10.061231 30 C 10.435015 9.928204 4.269689 11.759732 11.305436 31 C 11.782750 11.147582 5.704850 13.092449 12.514349 32 H 2.751610 3.851140 4.310073 3.981720 4.821367 33 H 4.138241 4.472317 3.619749 5.461279 5.724283 34 H 2.923684 4.160079 4.698844 4.202642 5.157660 35 H 4.564351 3.834103 4.110071 5.586230 4.990221 36 H 3.375654 3.006518 5.356523 4.162624 3.855305 37 H 4.557288 4.631802 4.321661 5.525750 5.585541 38 H 3.997460 2.872342 4.913090 5.045454 4.186701 39 H 3.350802 1.082976 6.587386 3.865986 2.145375 40 H 2.151581 3.865431 8.647433 1.082440 3.409956 41 H 3.839261 2.163305 8.902045 3.399868 1.083115 42 H 3.413512 4.633185 7.090596 4.060029 5.146662 43 H 7.572861 8.317717 2.212361 8.918023 9.575063 44 H 5.568932 4.711316 8.037565 6.063926 5.265373 45 H 9.262039 9.535397 2.740325 10.627925 10.875488 46 H 7.296814 6.558432 2.673269 8.561113 7.928195 47 H 11.252775 11.158088 4.654792 12.618397 12.535915 48 H 9.717882 8.765484 4.630823 10.952276 10.099638 21 22 23 24 25 21 C 0.000000 22 C 6.887877 0.000000 23 C 4.793410 8.844295 0.000000 24 C 7.843023 2.537891 9.783419 0.000000 25 C 2.091290 7.716074 5.337616 8.015743 0.000000 26 C 8.968691 3.031557 11.090655 1.400534 9.218977 27 C 7.911936 3.763492 9.721622 1.400282 7.722848 28 C 9.999155 4.411650 12.189204 2.421701 10.037992 29 C 9.059726 4.946480 10.951972 2.422021 8.678104 30 C 10.041109 5.207927 12.127719 2.794161 9.793685 31 C 11.273110 6.619131 13.399415 4.229345 10.874272 32 H 4.832726 4.221099 4.846605 5.693979 5.970464 33 H 3.238948 3.841584 6.110543 4.617487 3.884539 34 H 2.644526 4.519288 5.146419 5.957409 4.136241 35 H 6.343434 4.880626 5.735275 4.918598 6.513561 36 H 6.019881 5.791770 4.337515 6.413349 6.495720 37 H 6.910557 4.657008 5.955658 5.393441 7.551915 38 H 3.704656 5.656255 5.087347 5.588750 3.184480 39 H 4.595835 7.261602 3.369154 7.389783 4.182825 40 H 4.722232 8.516212 2.161390 9.973719 6.026510 41 H 5.584040 9.420635 2.144255 9.811979 5.308927 42 H 1.080325 6.935643 4.875519 8.213667 3.150649 43 H 7.626898 1.079885 9.814547 2.942675 8.520661 44 H 3.135550 8.553154 5.900937 8.605799 1.080411 45 H 9.184355 2.744549 11.344309 2.162202 9.659410 46 H 7.222161 4.025526 8.807351 2.146585 6.913922 47 H 10.899288 5.074797 13.184721 3.404353 11.000530 48 H 9.327114 5.884775 11.093228 3.404991 8.707558 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803832 6.149353 8.073743 7.527821 8.391051 33 H 5.757596 4.828422 6.832252 6.067021 6.965603 34 H 7.023558 6.362692 8.230836 7.672784 8.517509 35 H 6.212412 4.762309 7.163781 5.942878 7.048839 36 H 7.669831 6.423079 8.738901 7.661762 8.736552 37 H 6.492497 5.654655 7.606943 6.901283 7.786398 38 H 6.948224 5.177905 7.789910 6.254261 7.489522 39 H 8.782822 6.971205 9.663830 8.044076 9.336602 40 H 11.151026 10.207425 12.381741 11.535250 12.558783 41 H 11.193723 9.449258 12.122589 10.524518 11.819421 42 H 9.271002 8.448587 10.383652 9.653989 10.558300 43 H 2.929450 4.299340 4.257879 5.300038 5.282877 44 H 9.812788 8.162363 10.524523 8.998517 10.153345 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279992 3.311362 0.000000 34 H 9.881816 2.593473 1.778241 0.000000 35 H 8.298184 3.058453 4.283879 4.731156 0.000000 36 H 10.024253 2.492571 4.743948 4.530548 1.775879 37 H 9.105293 2.474346 4.898134 4.856637 1.774418 38 H 8.656539 4.034875 2.572726 3.479123 3.481587 39 H 10.487008 4.307080 4.508510 4.617227 3.520239 40 H 13.918214 4.511745 6.141409 4.678049 6.461724 41 H 12.964775 5.797378 6.571420 6.157464 5.546198 42 H 11.838540 4.756455 3.632035 2.540595 6.742330 43 H 6.622789 5.156423 4.671935 5.293531 5.938729 44 H 11.138762 6.907503 4.774812 5.187907 7.120417 45 H 4.583627 6.828197 6.012209 7.076413 6.644679 46 H 4.597344 5.589871 4.283465 5.827742 3.960750 47 H 2.675814 8.947574 7.746793 9.088836 8.163853 48 H 2.675812 8.059998 6.517802 8.175858 6.188187 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815740 0.000000 39 H 3.152700 4.691587 2.393512 0.000000 40 H 4.970403 6.179281 6.022933 4.948349 0.000000 41 H 4.520322 6.286945 4.733637 2.493933 4.298068 42 H 6.245942 7.042929 4.522038 5.253968 4.318938 43 H 6.830347 5.623617 6.644741 8.319429 9.355966 44 H 7.183446 8.308051 3.708322 4.557408 6.825443 45 H 7.949728 6.655159 7.500141 9.294536 11.201781 46 H 5.631618 5.100235 4.219364 5.944356 9.440624 47 H 9.706820 8.492893 8.836164 10.724664 13.291491 48 H 7.932189 7.349000 6.309683 8.009343 11.864023 41 42 43 44 45 41 H 0.000000 42 H 6.041795 0.000000 43 H 10.463838 7.606701 0.000000 44 H 5.539505 4.166573 9.360726 0.000000 45 H 11.637237 9.364767 2.295241 10.334950 0.000000 46 H 8.426133 7.828064 4.765986 7.323356 4.294927 47 H 13.175605 11.237183 4.714641 11.497318 2.454825 48 H 10.460085 10.014947 6.315970 8.904764 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238796175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817628989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2274 1748. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 444. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2763 1528. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000529 -0.000003448 -0.000002318 2 9 0.000000389 -0.000002289 -0.000000340 3 9 -0.000000372 0.000001996 0.000000446 4 8 -0.000000249 0.000001676 0.000000699 5 7 0.000000121 -0.000000885 0.000003217 6 7 0.000000029 -0.000000450 -0.000001565 7 7 -0.000000054 0.000000514 0.000004148 8 7 0.000000377 -0.000000716 0.000005670 9 7 -0.000000412 0.000001908 -0.000000533 10 6 -0.000000032 0.000000137 0.000000173 11 6 0.000000023 -0.000000378 -0.000001810 12 6 0.000000327 -0.000001317 0.000001473 13 6 -0.000000139 0.000000673 0.000000284 14 6 -0.000000279 0.000001185 -0.000003051 15 6 0.000000192 -0.000001207 -0.000001866 16 6 0.000000175 -0.000000537 -0.000000076 17 6 -0.000000401 0.000002428 0.000000589 18 6 0.000000262 -0.000001492 -0.000001762 19 6 -0.000000048 -0.000000166 -0.000000026 20 6 -0.000000493 0.000002867 0.000000662 21 6 0.000000417 -0.000001711 0.000004191 22 6 0.000000524 -0.000003258 -0.000002200 23 6 -0.000000213 0.000001591 0.000000445 24 6 0.000000121 -0.000000819 -0.000001575 25 6 -0.000000012 0.000000630 0.000005562 26 6 0.000000236 -0.000001726 -0.000002075 27 6 -0.000000149 0.000000879 -0.000000798 28 6 0.000000121 -0.000001071 -0.000001844 29 6 -0.000000320 0.000001592 -0.000000535 30 6 -0.000000176 0.000000583 -0.000000966 31 6 -0.000000120 0.000001384 -0.000000852 32 1 0.000000183 -0.000001413 -0.000002147 33 1 0.000000296 -0.000001469 0.000001628 34 1 0.000000447 -0.000002562 0.000001088 35 1 -0.000000433 0.000002174 -0.000002732 36 1 -0.000000375 0.000001733 -0.000003059 37 1 -0.000000200 0.000000700 -0.000004455 38 1 -0.000000263 0.000001795 0.000001926 39 1 -0.000000615 0.000003357 0.000000784 40 1 0.000000214 -0.000001162 -0.000000178 41 1 -0.000000706 0.000004214 0.000000957 42 1 0.000000552 -0.000002856 0.000003757 43 1 0.000000722 -0.000004358 -0.000002326 44 1 -0.000000161 0.000001631 0.000006583 45 1 0.000000487 -0.000003126 -0.000002599 46 1 -0.000000299 0.000001680 -0.000000451 47 1 0.000000283 -0.000001862 -0.000002159 48 1 -0.000000506 0.000002953 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006583 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000038 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 78 DE= -1.96D-11 DEPred=-2.12D-11 R= 9.24D-01 Trust test= 9.24D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00317 0.00367 0.00499 0.00605 Eigenvalues --- 0.00877 0.00957 0.01182 0.01448 0.01504 Eigenvalues --- 0.01741 0.01872 0.01958 0.02101 0.02105 Eigenvalues --- 0.02147 0.02161 0.02179 0.02197 0.02207 Eigenvalues --- 0.02213 0.02218 0.02228 0.02245 0.02254 Eigenvalues --- 0.02270 0.02279 0.02289 0.02318 0.02470 Eigenvalues --- 0.02514 0.02697 0.02909 0.03385 0.03948 Eigenvalues --- 0.04955 0.05226 0.05296 0.05570 0.05612 Eigenvalues --- 0.05698 0.06031 0.06449 0.06549 0.06966 Eigenvalues --- 0.07701 0.08333 0.08478 0.09319 0.12319 Eigenvalues --- 0.14638 0.15225 0.15502 0.15946 0.15969 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16008 Eigenvalues --- 0.16029 0.16102 0.16167 0.16442 0.17107 Eigenvalues --- 0.17592 0.19575 0.20329 0.21979 0.22230 Eigenvalues --- 0.22862 0.23075 0.23346 0.23954 0.24027 Eigenvalues --- 0.24268 0.24757 0.24829 0.25008 0.25196 Eigenvalues --- 0.25489 0.25866 0.26255 0.26618 0.27454 Eigenvalues --- 0.28600 0.29308 0.29812 0.30526 0.32033 Eigenvalues --- 0.32563 0.32736 0.33931 0.34516 0.34527 Eigenvalues --- 0.34608 0.34662 0.34797 0.34958 0.35101 Eigenvalues --- 0.35445 0.35490 0.35558 0.35599 0.35658 Eigenvalues --- 0.35740 0.35808 0.36040 0.36062 0.36209 Eigenvalues --- 0.36605 0.40463 0.41401 0.42112 0.42640 Eigenvalues --- 0.43003 0.43552 0.44330 0.45954 0.46355 Eigenvalues --- 0.46589 0.46850 0.47560 0.47797 0.47933 Eigenvalues --- 0.48013 0.49298 0.50063 0.50400 0.51976 Eigenvalues --- 0.52487 0.53569 0.55247 0.56455 0.61222 Eigenvalues --- 0.64290 0.65770 1.28761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.36744891D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84463756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00000 -0.00000 -2.84319 D6 -0.75743 0.00000 0.00000 -0.00000 -0.00000 -0.75744 D7 1.35575 0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03743 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12153 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97337 0.00000 0.00000 0.00001 0.00001 1.97338 D14 -2.22346 0.00000 0.00000 0.00001 0.00001 -2.22345 D15 -0.16034 0.00000 0.00000 0.00001 0.00001 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 -0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99928 0.00000 0.00000 0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16520 -0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07253 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22228 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17095 D66 0.95996 -0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10476 0.00000 0.00000 0.00001 0.00001 -0.10474 D68 3.02616 -0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92634 0.00000 0.00000 0.00007 0.00007 -2.92627 D90 0.21688 0.00000 0.00000 0.00007 0.00007 0.21695 D91 0.22992 0.00000 0.00000 0.00007 0.00007 0.23000 D92 -2.91004 0.00000 0.00000 0.00007 0.00007 -2.90997 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00001 0.00001 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.315537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701268 2.596201 2 9 0 -3.549682 -0.999942 1.766496 3 9 0 -6.991855 -0.956901 -1.399010 4 8 0 -0.814831 0.236514 -1.265616 5 7 0 -2.119236 2.019140 0.700679 6 7 0 1.555785 -1.052666 0.249857 7 7 0 -1.848963 2.725767 -0.421595 8 7 0 -3.658813 3.572157 0.623462 9 7 0 8.633199 0.990247 -1.670491 10 6 0 -1.514159 -0.222354 -0.134563 11 6 0 -0.878710 -1.580828 0.288852 12 6 0 -1.367232 0.817533 1.004051 13 6 0 -2.998765 -0.433028 -0.467692 14 6 0 -0.818963 -2.561857 -0.886506 15 6 0 0.489514 -1.408363 0.897830 16 6 0 -3.943041 -0.806158 0.487323 17 6 0 -3.470917 -0.247445 -1.767011 18 6 0 2.659045 -0.984250 1.074822 19 6 0 -5.286132 -0.988485 0.208133 20 6 0 -4.810073 -0.419758 -2.100279 21 6 0 -3.203839 2.529773 1.300500 22 6 0 2.417615 -1.300348 2.383224 23 6 0 -5.695390 -0.787375 -1.100671 24 6 0 3.954099 -0.573981 0.498419 25 6 0 -2.799301 3.644589 -0.422007 26 6 0 5.152290 -0.726636 1.207312 27 6 0 3.990537 -0.016967 -0.785792 28 6 0 6.357727 -0.323956 0.655553 29 6 0 5.190575 0.387215 -1.349124 30 6 0 6.379788 0.236090 -0.627257 31 6 0 7.625992 0.652887 -1.204327 32 1 0 -1.530187 -1.997605 1.061723 33 1 0 -0.313088 1.081632 1.107585 34 1 0 -1.735280 0.429397 1.952629 35 1 0 -0.160357 -2.178894 -1.666800 36 1 0 -1.815125 -2.714662 -1.308415 37 1 0 -0.436400 -3.527064 -0.546623 38 1 0 -1.012758 1.183310 -1.366087 39 1 0 -2.758123 0.033423 -2.532436 40 1 0 -5.983029 -1.274997 0.985257 41 1 0 -5.163974 -0.273258 -3.113408 42 1 0 -3.613196 2.120667 2.212728 43 1 0 3.102534 -1.307171 3.218084 44 1 0 -2.866917 4.390547 -1.200635 45 1 0 5.152799 -1.174298 2.194842 46 1 0 3.064253 0.097233 -1.336104 47 1 0 7.280732 -0.446943 1.210449 48 1 0 5.210233 0.820151 -2.342793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599876 4.266373 6.292667 0.000000 5 N 5.073752 3.506708 6.083414 2.957286 0.000000 6 N 2.560114 5.326234 8.705750 3.094910 4.810927 7 N 5.960638 4.643393 6.400525 2.824567 1.353465 8 N 7.159262 4.714078 5.975946 4.773192 2.188177 9 N 9.348025 12.813911 15.748251 9.486692 11.058749 10 C 3.851063 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107242 6.372495 2.392318 3.829919 12 C 3.663073 2.940685 6.368650 2.407097 1.449622 13 C 5.014814 2.369915 4.133590 2.419615 2.855134 14 C 3.920860 4.115194 6.398682 2.823937 5.019502 15 C 1.745041 4.151685 7.839016 3.014537 4.311870 16 C 5.234255 1.352246 3.588348 3.734389 3.369584 17 C 6.251327 3.613604 3.610506 2.745980 3.613024 18 C 2.534341 6.247155 9.962954 4.362996 5.656174 19 C 6.542592 2.333214 2.343799 4.864678 4.395183 20 C 7.400049 4.108181 2.353821 4.133922 4.586304 21 C 5.942900 3.577100 5.813201 4.189433 1.340483 22 C 1.715558 6.006599 10.146988 5.111232 5.867962 23 C 7.497708 3.587464 1.341106 4.989530 4.889812 24 C 3.981609 7.622085 11.115789 5.148923 6.606858 25 C 7.097836 5.188862 6.301250 4.032960 2.089257 26 C 4.705625 8.724201 12.422809 6.530663 7.789162 27 C 4.968939 8.020930 11.039585 4.835912 6.609437 28 C 6.079611 9.992392 13.521582 7.446516 8.794944 29 C 6.287199 9.382078 12.256457 6.007877 7.765192 30 C 6.759434 10.288450 13.446920 7.222884 8.784993 31 C 8.190468 11.681323 14.707507 8.451309 10.023231 32 H 2.775271 2.360169 6.080138 3.304471 4.075730 33 H 3.334507 3.904185 7.419203 2.568668 2.075251 34 H 3.346101 2.317264 6.386461 3.352839 2.059632 35 H 4.387971 4.966385 6.945095 2.534458 5.202466 36 H 4.787570 3.924797 5.467766 3.116386 5.151487 37 H 3.827525 4.629189 7.092693 3.850283 5.928581 38 H 5.212925 4.584283 6.350684 0.972467 2.488860 39 H 6.458474 4.491685 4.493316 2.328618 3.847633 40 H 6.949003 2.570442 2.608379 5.836212 5.085393 41 H 8.352868 5.191095 2.597629 4.752814 5.391917 42 H 5.822990 3.152992 5.825068 4.845592 2.128032 43 H 2.452441 6.815679 11.105716 6.150796 6.683455 44 H 8.043881 6.190914 6.756454 4.633710 3.130110 45 H 4.439284 8.714760 12.667109 7.041148 8.081650 46 H 4.898204 7.387426 10.111403 3.882224 5.891585 47 H 6.780242 10.858769 14.518129 8.493301 9.731435 48 H 7.108248 9.845563 12.366875 6.148361 8.026295 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980014 2.254789 0.000000 9 N 7.612557 10.698014 12.768008 0.000000 10 C 3.203398 2.980923 4.424077 10.334330 0.000000 11 C 2.491434 4.471341 5.864656 10.046187 1.558374 12 C 3.551124 2.430203 3.603352 10.353339 1.548998 13 C 4.652177 3.361868 4.203307 11.780281 1.536037 14 C 3.034536 5.407034 6.926101 10.127954 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509469 4.205448 4.389643 12.885847 2.574303 17 C 5.475754 3.644293 4.509881 12.167614 2.548415 18 C 1.379286 6.027075 7.802557 6.864831 4.411205 19 C 6.842345 5.099643 4.860054 14.184230 3.864217 20 C 6.815267 4.634704 4.967851 13.523845 3.842662 21 C 6.049111 2.199935 1.323611 12.300911 3.533925 22 C 2.314163 6.502331 7.985052 7.766139 4.791678 23 C 7.380640 5.253409 5.111340 14.449675 4.328429 24 C 2.458217 6.738715 8.669632 5.389338 5.515991 25 C 6.440681 1.321883 1.355364 11.802809 4.085029 26 C 3.736022 7.974331 9.821203 4.831787 6.818832 27 C 2.841348 6.461810 8.566234 4.832338 5.546888 28 C 4.873833 8.821044 10.747641 3.509328 7.912092 29 C 4.223943 7.475575 9.609714 3.509784 6.841067 30 C 5.069638 8.599601 10.652096 2.595178 7.922584 31 C 6.470778 9.730584 11.798719 1.159995 9.244069 32 H 3.327951 4.961058 5.978743 10.940140 2.140764 33 H 2.963716 2.720383 4.198924 9.368143 2.164691 34 H 3.990871 3.305023 3.917092 10.997586 2.197736 35 H 2.808399 5.334569 7.110491 9.347197 2.829943 36 H 4.068596 5.512338 6.830478 11.091660 2.771301 37 H 3.275030 6.411619 7.883653 10.194450 3.500352 38 H 3.769387 1.992606 4.082463 9.652690 1.934928 39 H 5.246956 3.539906 4.826341 11.463886 2.713423 40 H 7.577860 5.922487 5.387743 15.027258 4.725765 41 H 7.554746 5.218171 5.569284 13.929840 4.711396 42 H 6.375051 3.227743 2.152829 12.896955 3.924982 43 H 3.356721 7.350455 8.732453 7.730754 5.807834 44 H 7.161899 2.101101 2.150393 12.001478 4.923954 45 H 4.090998 8.430950 10.131267 5.633759 7.126055 46 H 2.472452 5.646699 7.817583 5.649995 4.744228 47 H 5.836493 9.802091 11.669249 3.492062 8.899978 48 H 4.856364 7.560068 9.748445 3.492509 7.154059 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870919 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837935 4.492072 17 C 3.567075 3.638469 1.394848 3.628313 4.912650 18 C 3.672787 4.411614 5.890162 4.293273 2.217671 19 C 4.447781 4.387820 2.448943 4.861001 5.831815 20 C 4.744644 4.798011 2.438515 4.689434 6.168599 21 C 4.829772 2.528393 3.456407 6.032854 5.414048 22 C 3.915460 4.551111 6.182001 4.770532 2.436316 23 C 5.075505 5.073316 2.792492 5.193669 6.529370 24 C 4.941022 5.523453 7.021079 5.352736 3.585955 25 C 5.612394 3.475155 4.082748 6.531268 6.171757 26 C 6.160046 6.702979 8.326556 6.588472 4.722500 27 C 5.225906 5.710133 7.008897 5.442233 4.126467 28 C 7.353925 7.816613 9.424304 7.674049 5.972484 29 C 6.587290 6.980504 8.277379 6.710111 5.511159 30 C 7.538319 7.938234 9.403746 7.727725 6.302813 31 C 8.919026 9.261863 10.705480 9.041728 7.719918 32 H 1.093368 2.820440 2.635096 2.149376 2.110275 33 H 2.842349 1.091645 3.462450 4.184176 2.624546 34 H 2.746429 1.088995 2.863237 4.224681 3.072405 35 H 2.167554 4.191487 3.541534 1.090542 2.755608 36 H 2.171109 4.245528 2.704380 1.092563 3.447505 37 H 2.163675 4.706013 4.018084 1.092474 2.726289 38 H 3.224477 2.424252 2.713648 3.780718 3.754851 39 H 3.754686 3.880225 2.130412 3.633856 4.938888 40 H 5.160677 5.068000 3.424297 5.641550 6.474508 41 H 5.625709 5.706009 3.422495 5.392207 7.024273 42 H 4.987964 2.864161 3.752805 6.272083 5.569133 43 H 4.950313 5.421727 7.181568 5.813780 3.495954 44 H 6.467524 4.458264 4.880725 7.254566 7.021150 45 H 6.338546 6.920707 8.607355 6.861630 4.845952 46 H 4.582939 5.062926 6.147805 4.727819 3.726468 47 H 8.289242 8.742356 10.415585 8.629898 6.866054 48 H 7.054466 7.380001 8.513172 7.064698 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796715 0.000000 19 C 1.383865 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512279 4.146552 6.839057 4.231707 4.779645 22 C 6.655570 7.280651 1.367525 8.010992 8.550831 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900560 7.769792 1.475712 9.254077 9.142632 25 C 4.684460 4.172293 7.311647 5.295921 4.835154 26 C 9.124130 9.134326 2.510017 10.489402 10.501571 27 C 8.073741 7.529224 2.484027 9.380209 8.907348 28 C 10.313420 10.123088 3.780479 11.671385 11.503197 29 C 9.392530 8.694761 3.763652 10.680776 10.061232 30 C 10.435007 9.928205 4.269688 11.759726 11.305438 31 C 11.782742 11.147583 5.704848 13.092444 12.514352 32 H 2.751608 3.851134 4.310073 3.981716 4.821359 33 H 4.138241 4.472319 3.619740 5.461279 5.724285 34 H 2.923684 4.160082 4.698833 4.202643 5.157662 35 H 4.564357 3.834103 4.110072 5.586235 4.990223 36 H 3.375661 3.006513 5.356523 4.162631 3.855301 37 H 4.557291 4.631797 4.321662 5.525753 5.585536 38 H 3.997458 2.872342 4.913093 5.045452 4.186701 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647428 1.082440 3.409955 41 H 3.839261 2.163305 8.902045 3.399868 1.083115 42 H 3.413521 4.633199 7.090582 4.060042 5.146679 43 H 7.572860 8.317720 2.212360 8.918020 9.575064 44 H 5.568931 4.711324 8.037562 6.063927 5.265382 45 H 9.262044 9.535398 2.740323 10.627926 10.875487 46 H 7.296792 6.558425 2.673268 8.561097 7.928194 47 H 11.252778 11.158093 4.654791 12.618398 12.535917 48 H 9.717863 8.765481 4.630822 10.952263 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887879 0.000000 23 C 4.793423 8.844293 0.000000 24 C 7.843003 2.537889 9.783417 0.000000 25 C 2.091290 7.716083 5.337623 8.015729 0.000000 26 C 8.968711 3.031561 11.090655 1.400533 9.219006 27 C 7.911861 3.763484 9.721618 1.400282 7.722773 28 C 9.999164 4.411652 12.189204 2.421700 10.038009 29 C 9.059650 4.946474 10.951969 2.422021 8.678026 30 C 10.041073 5.207923 12.127718 2.794160 9.793654 31 C 11.273070 6.619127 13.399415 4.229344 10.874237 32 H 4.832729 4.221099 4.846599 5.693980 5.970465 33 H 3.238946 3.841591 6.110545 4.617469 3.884540 34 H 2.644526 4.519288 5.146421 5.957392 4.136241 35 H 6.343437 4.880623 5.735279 4.918603 6.513561 36 H 6.019888 5.791767 4.337517 6.413354 6.495721 37 H 6.910561 4.657002 5.955657 5.393449 7.551916 38 H 3.704657 5.656266 5.087346 5.588749 3.184480 39 H 4.595848 7.261606 3.369154 7.389786 4.182836 40 H 4.722239 8.516207 2.161390 9.973713 6.026511 41 H 5.584056 9.420635 2.144255 9.811981 5.308940 42 H 1.080325 6.935640 4.875536 8.213643 3.150650 43 H 7.626901 1.079885 9.814546 2.942671 8.520672 44 H 3.135550 8.553164 5.900943 8.605787 1.080411 45 H 9.184410 2.744560 11.344308 2.162202 9.659475 46 H 7.222044 4.025516 8.807344 2.146585 6.913796 47 H 10.899320 5.074801 13.184723 3.404352 11.000573 48 H 9.327004 5.884766 11.093224 3.404991 8.707439 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803826 6.149360 8.073739 7.527828 8.391052 33 H 5.757615 4.828352 6.832260 6.066954 6.965573 34 H 7.023569 6.362638 8.230838 7.672732 8.517483 35 H 6.212389 4.762354 7.163765 5.942920 7.048850 36 H 7.669810 6.423115 8.738887 7.661797 8.736562 37 H 6.492467 5.654710 7.606923 6.901336 7.786414 38 H 6.948243 5.177872 7.789924 6.254230 7.489515 39 H 8.782826 6.971206 9.663835 8.044078 9.336605 40 H 11.151024 10.207413 12.381738 11.535238 12.558776 41 H 11.193724 9.449262 12.122591 10.524524 11.819426 42 H 9.271016 8.448512 10.383655 9.653913 10.558262 43 H 2.929458 4.299326 4.257882 5.300024 5.282869 44 H 9.812820 8.162288 10.524544 8.998438 10.153316 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279960 3.311365 0.000000 34 H 9.881788 2.593476 1.778241 0.000000 35 H 8.298198 3.058453 4.283873 4.731155 0.000000 36 H 10.024266 2.492571 4.743946 4.530551 1.775879 37 H 9.105313 2.474346 4.898131 4.856638 1.774418 38 H 8.656530 4.034874 2.572728 3.479123 3.481584 39 H 10.487013 4.307073 4.508514 4.617230 3.520236 40 H 13.918207 4.511742 6.141409 4.678049 6.461730 41 H 12.964782 5.797369 6.571424 6.157467 5.546197 42 H 11.838496 4.756460 3.632031 2.540594 6.742334 43 H 6.622780 5.156423 4.671944 5.293533 5.938725 44 H 11.138728 6.907503 4.774813 5.187908 7.120417 45 H 4.583627 6.828184 6.012260 7.076449 6.644630 46 H 4.597344 5.589884 4.283350 5.827659 3.960836 47 H 2.675813 8.947568 7.746820 9.088854 8.163823 48 H 2.675813 8.060009 6.517711 8.175787 6.188252 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980114 4.815738 0.000000 39 H 3.152689 4.691580 2.393514 0.000000 40 H 4.970412 6.179285 6.022931 4.948348 0.000000 41 H 4.520315 6.286938 4.733637 2.493933 4.298068 42 H 6.245952 7.042934 4.522039 5.253982 4.318950 43 H 6.830344 5.623611 6.644754 8.319434 9.355962 44 H 7.183445 8.308051 3.708322 4.557418 6.825443 45 H 7.949685 6.655094 7.500175 9.294538 11.201781 46 H 5.631683 5.100331 4.219299 5.944354 9.440607 47 H 9.706793 8.492854 8.836189 10.724670 13.291492 48 H 7.932244 7.349079 6.309632 8.009344 11.864008 41 42 43 44 45 41 H 0.000000 42 H 6.041814 0.000000 43 H 10.463839 7.606698 0.000000 44 H 5.539518 4.166574 9.360739 0.000000 45 H 11.637233 9.364817 2.295270 10.335019 0.000000 46 H 8.426138 7.827952 4.765968 7.323229 4.294926 47 H 13.175607 11.237209 4.714650 11.497366 2.454827 48 H 10.460094 10.014840 6.315952 8.904640 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241519581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820352436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2293 1834. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3610 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000496 -0.000003464 -0.000002361 2 9 0.000000379 -0.000002252 -0.000000326 3 9 -0.000000442 0.000002023 0.000000427 4 8 -0.000000418 0.000001729 0.000000528 5 7 -0.000000102 -0.000000866 0.000003300 6 7 -0.000000137 -0.000000495 -0.000001481 7 7 0.000000091 0.000000549 0.000004023 8 7 0.000000284 -0.000000953 0.000005593 9 7 -0.000000527 0.000001870 -0.000000498 10 6 -0.000000015 0.000000109 0.000000338 11 6 0.000000031 -0.000000284 -0.000001764 12 6 0.000000316 -0.000001380 0.000001369 13 6 -0.000000146 0.000000678 0.000000195 14 6 -0.000000271 0.000001121 -0.000003122 15 6 0.000000333 -0.000001212 -0.000001935 16 6 0.000000324 -0.000000506 -0.000000042 17 6 -0.000000430 0.000002455 0.000000572 18 6 0.000000275 -0.000001425 -0.000001733 19 6 -0.000000236 -0.000000158 -0.000000177 20 6 -0.000000450 0.000002854 0.000000662 21 6 0.000000534 -0.000001621 0.000004286 22 6 0.000000579 -0.000003332 -0.000002127 23 6 -0.000000088 0.000001533 0.000000596 24 6 0.000000138 -0.000000861 -0.000001561 25 6 0.000000055 0.000000639 0.000005697 26 6 0.000000286 -0.000001742 -0.000002119 27 6 -0.000000217 0.000000932 -0.000000827 28 6 -0.000000019 -0.000001088 -0.000001800 29 6 -0.000000188 0.000001531 -0.000000457 30 6 -0.000000126 0.000000645 -0.000001085 31 6 -0.000000020 0.000001424 -0.000000863 32 1 0.000000226 -0.000001445 -0.000002112 33 1 0.000000309 -0.000001468 0.000001624 34 1 0.000000422 -0.000002549 0.000001068 35 1 -0.000000460 0.000002162 -0.000002672 36 1 -0.000000385 0.000001725 -0.000003059 37 1 -0.000000202 0.000000682 -0.000004463 38 1 -0.000000209 0.000001853 0.000001888 39 1 -0.000000529 0.000003412 0.000000815 40 1 0.000000253 -0.000001175 -0.000000163 41 1 -0.000000727 0.000004233 0.000000956 42 1 0.000000500 -0.000002820 0.000003742 43 1 0.000000734 -0.000004357 -0.000002331 44 1 -0.000000163 0.000001642 0.000006570 45 1 0.000000468 -0.000003050 -0.000002541 46 1 -0.000000313 0.000001606 -0.000000485 47 1 0.000000291 -0.000001803 -0.000002115 48 1 -0.000000507 0.000002896 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000053 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 DE= 3.05D-11 DEPred=-2.32D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00187 0.00314 0.00353 0.00518 0.00604 Eigenvalues --- 0.00877 0.00953 0.01201 0.01451 0.01503 Eigenvalues --- 0.01741 0.01872 0.01957 0.02100 0.02103 Eigenvalues --- 0.02148 0.02163 0.02178 0.02197 0.02208 Eigenvalues --- 0.02213 0.02217 0.02229 0.02246 0.02257 Eigenvalues --- 0.02270 0.02280 0.02289 0.02319 0.02477 Eigenvalues --- 0.02516 0.02697 0.02909 0.03343 0.03953 Eigenvalues --- 0.04958 0.05246 0.05292 0.05567 0.05612 Eigenvalues --- 0.05700 0.06012 0.06444 0.06539 0.07008 Eigenvalues --- 0.07699 0.08319 0.08538 0.09315 0.12326 Eigenvalues --- 0.14557 0.15310 0.15570 0.15942 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16008 Eigenvalues --- 0.16030 0.16098 0.16165 0.16453 0.17107 Eigenvalues --- 0.17605 0.19611 0.20306 0.21978 0.22215 Eigenvalues --- 0.22866 0.22998 0.23325 0.23935 0.24062 Eigenvalues --- 0.24270 0.24754 0.24844 0.25009 0.25203 Eigenvalues --- 0.25485 0.25855 0.26278 0.26633 0.27418 Eigenvalues --- 0.28641 0.29277 0.29834 0.30629 0.32047 Eigenvalues --- 0.32596 0.32723 0.33961 0.34516 0.34526 Eigenvalues --- 0.34607 0.34662 0.34832 0.34992 0.35100 Eigenvalues --- 0.35451 0.35490 0.35559 0.35602 0.35654 Eigenvalues --- 0.35735 0.35812 0.36040 0.36065 0.36217 Eigenvalues --- 0.36641 0.40437 0.41467 0.42111 0.42638 Eigenvalues --- 0.43024 0.43551 0.44267 0.45939 0.46433 Eigenvalues --- 0.46629 0.46864 0.47570 0.47796 0.47935 Eigenvalues --- 0.47997 0.49276 0.49993 0.50350 0.52031 Eigenvalues --- 0.52487 0.53567 0.55251 0.56462 0.61304 Eigenvalues --- 0.64466 0.65777 1.28888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.91811358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48775 0.51225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75744 0.00000 0.00000 0.00000 0.00001 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 0.00000 -0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 0.00000 -0.00000 -1.02794 D11 1.05841 -0.00000 -0.00000 0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 -0.00000 0.00000 0.00000 1.97338 D14 -2.22345 0.00000 -0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 -0.00000 0.00000 0.00000 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 -0.00000 0.00000 -0.00000 1.25050 D32 -2.98702 -0.00000 -0.00000 0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 0.00000 -0.00000 0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 -0.00000 0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 0.00000 -0.00000 -0.00000 -0.00000 0.06359 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 -0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 -0.00000 -0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00001 -0.00000 -0.00001 1.93000 D64 -1.22226 -0.00000 -0.00001 -0.00000 -0.00001 -1.22227 D65 -2.17095 -0.00000 -0.00001 -0.00000 -0.00001 -2.17096 D66 0.95997 -0.00000 -0.00001 -0.00000 -0.00001 0.95996 D67 -0.10474 -0.00000 -0.00001 -0.00000 -0.00001 -0.10475 D68 3.02617 -0.00000 -0.00001 -0.00000 -0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92627 -0.00000 -0.00004 -0.00000 -0.00004 -2.92630 D90 0.21695 -0.00000 -0.00004 -0.00000 -0.00004 0.21692 D91 0.23000 -0.00000 -0.00004 -0.00000 -0.00004 0.22996 D92 -2.90997 -0.00000 -0.00004 -0.00000 -0.00004 -2.91001 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.119777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701262 2.596199 2 9 0 -3.549683 -0.999960 1.766490 3 9 0 -6.991853 -0.956897 -1.399020 4 8 0 -0.814831 0.236525 -1.265610 5 7 0 -2.119245 2.019137 0.700691 6 7 0 1.555788 -1.052666 0.249856 7 7 0 -1.848967 2.725771 -0.421577 8 7 0 -3.658822 3.572153 0.623477 9 7 0 8.633205 0.990228 -1.670502 10 6 0 -1.514160 -0.222351 -0.134560 11 6 0 -0.878708 -1.580826 0.288849 12 6 0 -1.367238 0.817530 1.004059 13 6 0 -2.998765 -0.433027 -0.467693 14 6 0 -0.818959 -2.561850 -0.886514 15 6 0 0.489516 -1.408361 0.897827 16 6 0 -3.943041 -0.806166 0.487318 17 6 0 -3.470916 -0.247432 -1.767011 18 6 0 2.659047 -0.984247 1.074821 19 6 0 -5.286132 -0.988493 0.208125 20 6 0 -4.810071 -0.419744 -2.100282 21 6 0 -3.203850 2.529765 1.300511 22 6 0 2.417615 -1.300343 2.383224 23 6 0 -5.695389 -0.787371 -1.100677 24 6 0 3.954101 -0.573981 0.498417 25 6 0 -2.799306 3.644592 -0.421987 26 6 0 5.152287 -0.726595 1.207327 27 6 0 3.990546 -0.017013 -0.785813 28 6 0 6.357725 -0.323920 0.655567 29 6 0 5.190585 0.387164 -1.349147 30 6 0 6.379793 0.236080 -0.627264 31 6 0 7.625997 0.652871 -1.204336 32 1 0 -1.530184 -1.997608 1.061718 33 1 0 -0.313095 1.081632 1.107599 34 1 0 -1.735289 0.429388 1.952634 35 1 0 -0.160355 -2.178880 -1.666807 36 1 0 -1.815121 -2.714656 -1.308422 37 1 0 -0.436393 -3.527057 -0.546636 38 1 0 -1.012756 1.183322 -1.366074 39 1 0 -2.758121 0.033445 -2.532432 40 1 0 -5.983029 -1.275013 0.985246 41 1 0 -5.163972 -0.273235 -3.113409 42 1 0 -3.613211 2.120654 2.212736 43 1 0 3.102533 -1.307167 3.218085 44 1 0 -2.866920 4.390555 -1.200610 45 1 0 5.152792 -1.174220 2.194875 46 1 0 3.064267 0.097156 -1.336139 47 1 0 7.280725 -0.446876 1.210477 48 1 0 5.210248 0.820064 -2.342832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599871 4.266373 6.292666 0.000000 5 N 5.073745 3.506712 6.083410 2.957286 0.000000 6 N 2.560113 5.326236 8.705752 3.094912 4.810934 7 N 5.960628 4.643398 6.400524 2.824567 1.353465 8 N 7.159255 4.714086 5.975942 4.773190 2.188177 9 N 9.348027 12.813919 15.748251 9.486696 11.058769 10 C 3.851059 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107239 6.372497 2.392318 3.829919 12 C 3.663066 2.940687 6.368647 2.407097 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855133 14 C 3.920864 4.115189 6.398683 2.823939 5.019502 15 C 1.745041 4.151686 7.839018 3.014536 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369584 17 C 6.251327 3.613604 3.610506 2.745980 3.613019 18 C 2.534341 6.247158 9.962956 4.362996 5.656179 19 C 6.542593 2.333214 2.343800 4.864678 4.395183 20 C 7.400049 4.108181 2.353821 4.133921 4.586299 21 C 5.942894 3.577107 5.813195 4.189432 1.340483 22 C 1.715558 6.006600 10.146990 5.111229 5.867960 23 C 7.497709 3.587463 1.341106 4.989530 4.889808 24 C 3.981610 7.622089 11.115790 5.148925 6.606868 25 C 7.097827 5.188869 6.301249 4.032959 2.089257 26 C 4.705625 8.724201 12.422810 6.530660 7.789152 27 C 4.968941 8.020941 11.039587 4.835922 6.609474 28 C 6.079612 9.992393 13.521583 7.446515 8.794939 29 C 6.287201 9.382089 12.256459 6.007886 7.765229 30 C 6.759435 10.288457 13.446922 7.222888 8.785010 31 C 8.190470 11.681331 14.707508 8.451313 10.023250 32 H 2.775271 2.360166 6.080143 3.304472 4.075730 33 H 3.334497 3.904186 7.419201 2.568670 2.075251 34 H 3.346097 2.317265 6.386457 3.352840 2.059632 35 H 4.387975 4.966380 6.945093 2.534459 5.202465 36 H 4.787572 3.924789 5.467767 3.116389 5.151487 37 H 3.827531 4.629184 7.092696 3.850284 5.928582 38 H 5.212917 4.584286 6.350686 0.972467 2.488859 39 H 6.458473 4.491685 4.493316 2.328617 3.847625 40 H 6.949004 2.570441 2.608380 5.836211 5.085393 41 H 8.352869 5.191095 2.597628 4.752814 5.391910 42 H 5.822987 3.152999 5.825060 4.845592 2.128032 43 H 2.452441 6.815679 11.105718 6.150792 6.683452 44 H 8.043872 6.190921 6.756455 4.633709 3.130110 45 H 4.439283 8.714755 12.667111 7.041143 8.081623 46 H 4.898208 7.387443 10.111406 3.882242 5.891645 47 H 6.780241 10.858766 14.518130 8.493296 9.731420 48 H 7.108251 9.845578 12.366876 6.148374 8.026348 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.980021 2.254789 0.000000 9 N 7.612557 10.698031 12.768030 0.000000 10 C 3.203401 2.980923 4.424077 10.334335 0.000000 11 C 2.491434 4.471341 5.864657 10.046186 1.558374 12 C 3.551132 2.430202 3.603352 10.353355 1.548998 13 C 4.652179 3.361869 4.203307 11.780285 1.536037 14 C 3.034534 5.407034 6.926101 10.127946 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546990 16 C 5.509471 4.205451 4.389646 12.885852 2.574302 17 C 5.475756 3.644289 4.509875 12.167615 2.548415 18 C 1.379286 6.027075 7.802561 6.864831 4.411207 19 C 6.842347 5.099645 4.860056 14.184234 3.864217 20 C 6.815269 4.634700 4.967844 13.523845 3.842662 21 C 6.049119 2.199935 1.323611 12.300933 3.533925 22 C 2.314163 6.502325 7.985049 7.766142 4.791676 23 C 7.380642 5.253409 5.111337 14.449676 4.328429 24 C 2.458217 6.738721 8.669641 5.389338 5.515994 25 C 6.440686 1.321883 1.355364 11.802828 4.085029 26 C 3.736025 7.974317 9.821189 4.831787 6.818830 27 C 2.841344 6.461846 8.566274 4.832338 5.546899 28 C 4.873835 8.821035 10.747633 3.509329 7.912092 29 C 4.223940 7.475612 9.609756 3.509784 6.841078 30 C 5.069638 8.599614 10.652114 2.595178 7.922589 31 C 6.470778 9.730600 11.798739 1.159995 9.244075 32 H 3.327951 4.961058 5.978745 10.940139 2.140765 33 H 2.963726 2.720382 4.198923 9.368163 2.164691 34 H 3.990880 3.305023 3.917091 10.997605 2.197736 35 H 2.808398 5.334568 7.110489 9.347190 2.829943 36 H 4.068595 5.512339 6.830478 11.091654 2.771301 37 H 3.275026 6.411619 7.883653 10.194436 3.500352 38 H 3.769388 1.992605 4.082461 9.652695 1.934929 39 H 5.246958 3.539900 4.826332 11.463885 2.713423 40 H 7.577862 5.922490 5.387748 15.027262 4.725764 41 H 7.554749 5.218166 5.569273 13.929839 4.711396 42 H 6.375061 3.227743 2.152829 12.896980 3.924982 43 H 3.356721 7.350448 8.732449 7.730759 5.807832 44 H 7.161903 2.101101 2.150392 12.001496 4.923955 45 H 4.091005 8.430919 10.131234 5.633759 7.126049 46 H 2.472444 5.646761 7.817648 5.649995 4.744247 47 H 5.836496 9.802070 11.669227 3.492064 8.899975 48 H 4.856359 7.560123 9.748507 3.492509 7.154073 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837932 4.492072 17 C 3.567078 3.638466 1.394848 3.628316 4.912651 18 C 3.672788 4.411619 5.890163 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.860999 5.831816 20 C 4.744646 4.798007 2.438514 4.689437 6.168601 21 C 4.829773 2.528393 3.456405 6.032853 5.414050 22 C 3.915460 4.551110 6.182001 4.770534 2.436316 23 C 5.075506 5.073314 2.792492 5.193669 6.529371 24 C 4.941022 5.523462 7.021081 5.352734 3.585955 25 C 5.612395 3.475155 4.082750 6.531269 6.171757 26 C 6.160050 6.702973 8.326555 6.588483 4.722503 27 C 5.225902 5.710163 7.008904 5.442213 4.126464 28 C 7.353928 7.816611 9.424304 7.674056 5.972485 29 C 6.587286 6.980533 8.277386 6.710092 5.511158 30 C 7.538319 7.938249 9.403750 7.727720 6.302813 31 C 8.919026 9.261879 10.705483 9.041722 7.719918 32 H 1.093368 2.820440 2.635098 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072408 35 H 2.167554 4.191488 3.541532 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780720 3.754848 39 H 3.754690 3.880221 2.130412 3.633862 4.938890 40 H 5.160676 5.067999 3.424296 5.641547 6.474508 41 H 5.625712 5.706005 3.422495 5.392212 7.024276 42 H 4.987966 2.864162 3.752803 6.272083 5.569137 43 H 4.950313 5.421725 7.181568 5.813782 3.495954 44 H 6.467525 4.458264 4.880727 7.254566 7.021149 45 H 6.338554 6.920687 8.607352 6.861654 4.845957 46 H 4.582932 5.062974 6.147816 4.727782 3.726464 47 H 8.289246 8.742346 10.415583 8.629912 6.866057 48 H 7.054460 7.380041 8.513182 7.064669 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796716 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146545 6.839063 4.231707 4.779638 22 C 6.655570 7.280651 1.367525 8.010994 8.550832 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900562 7.769793 1.475712 9.254080 9.142633 25 C 4.684465 4.172289 7.311648 5.295924 4.835150 26 C 9.124129 9.134326 2.510018 10.489403 10.501572 27 C 8.073749 7.529227 2.484027 9.380215 8.907350 28 C 10.313421 10.123088 3.780479 11.671386 11.503197 29 C 9.392538 8.694764 3.763652 10.680783 10.061234 30 C 10.435012 9.928206 4.269689 11.759730 11.305438 31 C 11.782747 11.147584 5.704849 13.092448 12.514352 32 H 2.751608 3.851138 4.310072 3.981718 4.821364 33 H 4.138241 4.472318 3.619746 5.461278 5.724283 34 H 2.923682 4.160078 4.698841 4.202640 5.157658 35 H 4.564352 3.834103 4.110073 5.586231 4.990222 36 H 3.375657 3.006519 5.356523 4.162627 3.855306 37 H 4.557290 4.631802 4.321660 5.525752 5.585541 38 H 3.997461 2.872343 4.913091 5.045455 4.186703 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413522 4.633192 7.090591 4.060040 5.146671 43 H 7.572860 8.317719 2.212360 8.918021 9.575064 44 H 5.568936 4.711321 8.037562 6.063932 5.265379 45 H 9.262041 9.535399 2.740324 10.627926 10.875488 46 H 7.296804 6.558430 2.673268 8.561106 7.928196 47 H 11.252777 11.158092 4.654791 12.618397 12.535917 48 H 9.717874 8.765485 4.630823 10.952271 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887878 0.000000 23 C 4.793419 8.844294 0.000000 24 C 7.843014 2.537890 9.783419 0.000000 25 C 2.091290 7.716078 5.337622 8.015735 0.000000 26 C 8.968701 3.031559 11.090656 1.400533 9.218990 27 C 7.911900 3.763488 9.721621 1.400282 7.722811 28 C 9.999159 4.411651 12.189205 2.421700 10.037999 29 C 9.059689 4.946477 10.951972 2.422021 8.678066 30 C 10.041092 5.207925 12.127720 2.794161 9.793669 31 C 11.273091 6.619129 13.399416 4.229344 10.874254 32 H 4.832731 4.221098 4.846603 5.693979 5.970466 33 H 3.238946 3.841588 6.110543 4.617480 3.884539 34 H 2.644526 4.519291 5.146417 5.957403 4.136241 35 H 6.343436 4.880626 5.735276 4.918602 6.513560 36 H 6.019888 5.791769 4.337517 6.413352 6.495723 37 H 6.910561 4.657005 5.955659 5.393443 7.551916 38 H 3.704656 5.656259 5.087348 5.588749 3.184479 39 H 4.595840 7.261605 3.369154 7.389786 4.182829 40 H 4.722241 8.516208 2.161390 9.973716 6.026517 41 H 5.584047 9.420636 2.144255 9.811982 5.308933 42 H 1.080325 6.935643 4.875529 8.213657 3.150650 43 H 7.626900 1.079885 9.814546 2.942673 8.520665 44 H 3.135550 8.553158 5.900944 8.605792 1.080411 45 H 9.184382 2.744554 11.344309 2.162202 9.659440 46 H 7.222105 4.025521 8.807349 2.146585 6.913860 47 H 10.899304 5.074799 13.184723 3.404352 11.000549 48 H 9.327061 5.884771 11.093228 3.404991 8.707500 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149356 8.073741 7.527824 8.391052 33 H 5.757606 4.828391 6.832258 6.066991 6.965591 34 H 7.023566 6.362669 8.230840 7.672762 8.517499 35 H 6.212402 4.762332 7.163774 5.942899 7.048845 36 H 7.669821 6.423097 8.738895 7.661779 8.736557 37 H 6.492481 5.654679 7.606931 6.901306 7.786404 38 H 6.948232 5.177889 7.789916 6.254246 7.489519 39 H 8.782825 6.971208 9.663834 8.044079 9.336606 40 H 11.151024 10.207420 12.381739 11.535245 12.558780 41 H 11.193725 9.449262 12.122592 10.524523 11.819426 42 H 9.271010 8.448552 10.383654 9.653953 10.558283 43 H 2.929454 4.299333 4.257881 5.300031 5.282873 44 H 9.812802 8.162326 10.524531 8.998478 10.153329 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279979 3.311363 0.000000 34 H 9.881805 2.593475 1.778241 0.000000 35 H 8.298191 3.058453 4.283876 4.731156 0.000000 36 H 10.024260 2.492571 4.743947 4.530549 1.775879 37 H 9.105300 2.474347 4.898133 4.856639 1.774418 38 H 8.656535 4.034875 2.572727 3.479122 3.481585 39 H 10.487013 4.307078 4.508511 4.617226 3.520239 40 H 13.918211 4.511743 6.141408 4.678047 6.461725 41 H 12.964781 5.797375 6.571421 6.157462 5.546199 42 H 11.838520 4.756461 3.632032 2.540595 6.742333 43 H 6.622785 5.156423 4.671940 5.293535 5.938728 44 H 11.138744 6.907505 4.774812 5.187908 7.120416 45 H 4.583627 6.828190 6.012234 7.076433 6.644657 46 H 4.597344 5.589878 4.283412 5.827705 3.960792 47 H 2.675814 8.947571 7.746808 9.088847 8.163840 48 H 2.675813 8.060003 6.517761 8.175826 6.188219 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815739 0.000000 39 H 3.152699 4.691587 2.393514 0.000000 40 H 4.970407 6.179283 6.022933 4.948349 0.000000 41 H 4.520322 6.286945 4.733638 2.493933 4.298068 42 H 6.245951 7.042936 4.522039 5.253974 4.318949 43 H 6.830345 5.623614 6.644746 8.319433 9.355963 44 H 7.183448 8.308052 3.708322 4.557411 6.825450 45 H 7.949708 6.655127 7.500157 9.294538 11.201780 46 H 5.631650 5.100280 4.219333 5.944357 9.440616 47 H 9.706807 8.492872 8.836175 10.724669 13.291490 48 H 7.932217 7.349036 6.309659 8.009346 11.864017 41 42 43 44 45 41 H 0.000000 42 H 6.041803 0.000000 43 H 10.463839 7.606701 0.000000 44 H 5.539512 4.166573 9.360731 0.000000 45 H 11.637237 9.364792 2.295255 10.334981 0.000000 46 H 8.426137 7.828011 4.765978 7.323293 4.294927 47 H 13.175608 11.237196 4.714645 11.497339 2.454825 48 H 10.460092 10.014896 6.315961 8.904702 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238668450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817501416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2063 123. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000003478 -0.000002325 2 9 0.000000375 -0.000002251 -0.000000407 3 9 -0.000000329 0.000002009 0.000000474 4 8 -0.000000271 0.000001664 0.000000608 5 7 0.000000302 -0.000000916 0.000003197 6 7 0.000000218 -0.000000356 -0.000001676 7 7 -0.000000081 0.000000585 0.000004166 8 7 0.000000270 -0.000000704 0.000005616 9 7 -0.000000163 0.000002002 -0.000000644 10 6 -0.000000012 0.000000189 0.000000145 11 6 0.000000028 -0.000000392 -0.000001788 12 6 0.000000251 -0.000001284 0.000001538 13 6 -0.000000123 0.000000675 0.000000210 14 6 -0.000000274 0.000001149 -0.000003076 15 6 -0.000000019 -0.000001292 -0.000001733 16 6 0.000000085 -0.000000581 0.000000040 17 6 -0.000000404 0.000002389 0.000000581 18 6 0.000000333 -0.000001545 -0.000001673 19 6 0.000000057 -0.000000149 0.000000061 20 6 -0.000000484 0.000002865 0.000000678 21 6 0.000000370 -0.000001661 0.000004228 22 6 0.000000520 -0.000003219 -0.000002286 23 6 -0.000000292 0.000001589 0.000000329 24 6 -0.000000001 -0.000000814 -0.000001587 25 6 0.000000022 0.000000571 0.000005587 26 6 0.000000264 -0.000001808 -0.000002062 27 6 -0.000000128 0.000000937 -0.000000798 28 6 0.000000214 -0.000001024 -0.000002002 29 6 -0.000000164 0.000001626 -0.000000436 30 6 0.000000084 0.000000686 -0.000001120 31 6 -0.000000800 0.000001150 -0.000000525 32 1 0.000000200 -0.000001392 -0.000002164 33 1 0.000000310 -0.000001492 0.000001620 34 1 0.000000461 -0.000002575 0.000001098 35 1 -0.000000426 0.000002180 -0.000002732 36 1 -0.000000372 0.000001745 -0.000003048 37 1 -0.000000213 0.000000698 -0.000004435 38 1 -0.000000283 0.000001792 0.000001916 39 1 -0.000000567 0.000003375 0.000000797 40 1 0.000000192 -0.000001159 -0.000000184 41 1 -0.000000712 0.000004210 0.000000953 42 1 0.000000563 -0.000002865 0.000003785 43 1 0.000000700 -0.000004365 -0.000002333 44 1 -0.000000152 0.000001619 0.000006581 45 1 0.000000486 -0.000003147 -0.000002615 46 1 -0.000000304 0.000001700 -0.000000439 47 1 0.000000240 -0.000001899 -0.000002169 48 1 -0.000000537 0.000002964 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006581 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000087 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 80 DE= 9.09D-12 DEPred=-2.12D-11 R=-4.29D-01 Trust test=-4.29D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00131 0.00322 0.00380 0.00518 0.00619 Eigenvalues --- 0.00874 0.00971 0.01182 0.01466 0.01507 Eigenvalues --- 0.01744 0.01878 0.01960 0.02101 0.02105 Eigenvalues --- 0.02148 0.02161 0.02180 0.02198 0.02207 Eigenvalues --- 0.02213 0.02218 0.02227 0.02249 0.02256 Eigenvalues --- 0.02273 0.02283 0.02289 0.02319 0.02472 Eigenvalues --- 0.02516 0.02699 0.02917 0.03491 0.03952 Eigenvalues --- 0.04957 0.05219 0.05350 0.05582 0.05612 Eigenvalues --- 0.05703 0.06064 0.06465 0.06574 0.06963 Eigenvalues --- 0.07678 0.08369 0.08496 0.09320 0.12318 Eigenvalues --- 0.14681 0.15141 0.15502 0.15946 0.15971 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16008 Eigenvalues --- 0.16031 0.16098 0.16171 0.16440 0.17102 Eigenvalues --- 0.17562 0.19593 0.20683 0.21978 0.22263 Eigenvalues --- 0.22857 0.23119 0.23410 0.23964 0.24025 Eigenvalues --- 0.24294 0.24787 0.24829 0.25027 0.25219 Eigenvalues --- 0.25543 0.25878 0.26256 0.26594 0.27491 Eigenvalues --- 0.28606 0.29339 0.29841 0.30478 0.32033 Eigenvalues --- 0.32600 0.32754 0.34018 0.34517 0.34527 Eigenvalues --- 0.34611 0.34662 0.34797 0.34962 0.35121 Eigenvalues --- 0.35453 0.35491 0.35556 0.35603 0.35665 Eigenvalues --- 0.35748 0.35806 0.36041 0.36060 0.36225 Eigenvalues --- 0.36595 0.40252 0.41484 0.42113 0.42634 Eigenvalues --- 0.43056 0.43546 0.44425 0.45989 0.46374 Eigenvalues --- 0.46652 0.46846 0.47563 0.47792 0.47941 Eigenvalues --- 0.48013 0.49406 0.50232 0.50411 0.51930 Eigenvalues --- 0.52482 0.53565 0.55248 0.56468 0.61242 Eigenvalues --- 0.64231 0.65853 1.28523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.88880596D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34619 0.65381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 0.00000 -0.00000 2.53432 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 -0.00000 -0.00000 0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20545 0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 -0.00000 0.00000 -0.00000 -0.75743 D7 1.35575 0.00000 -0.00000 0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 -0.00000 0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 0.00000 0.00000 -0.00000 -0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 0.00000 0.00000 -0.00000 0.00000 3.12154 D13 1.97338 0.00000 -0.00000 -0.00000 -0.00000 1.97338 D14 -2.22345 -0.00000 -0.00000 0.00000 -0.00000 -2.22345 D15 -0.16033 0.00000 -0.00000 0.00000 -0.00000 -0.16033 D16 -0.01599 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 -0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 -0.00000 0.00000 1.14876 D51 -1.99928 0.00000 0.00000 -0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 -0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00001 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00001 -1.22227 D65 -2.17096 0.00000 0.00000 0.00000 0.00001 -2.17095 D66 0.95996 0.00000 0.00000 0.00000 0.00001 0.95997 D67 -0.10475 0.00000 0.00001 0.00000 0.00001 -0.10474 D68 3.02617 0.00000 0.00000 0.00000 0.00001 3.02617 D69 -0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92630 0.00000 0.00002 0.00000 0.00002 -2.92628 D90 0.21692 0.00000 0.00002 0.00000 0.00002 0.21694 D91 0.22996 0.00000 0.00003 0.00000 0.00003 0.22998 D92 -2.91001 0.00000 0.00003 0.00000 0.00003 -2.90998 D93 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12349 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.835361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701268 2.596200 2 9 0 -3.549681 -0.999949 1.766495 3 9 0 -6.991856 -0.956896 -1.399008 4 8 0 -0.814832 0.236516 -1.265616 5 7 0 -2.119239 2.019138 0.700680 6 7 0 1.555786 -1.052667 0.249857 7 7 0 -1.848963 2.725767 -0.421591 8 7 0 -3.658815 3.572155 0.623462 9 7 0 8.633201 0.990245 -1.670492 10 6 0 -1.514160 -0.222354 -0.134563 11 6 0 -0.878709 -1.580829 0.288851 12 6 0 -1.367233 0.817532 1.004052 13 6 0 -2.998765 -0.433028 -0.467692 14 6 0 -0.818962 -2.561856 -0.886509 15 6 0 0.489515 -1.408363 0.897829 16 6 0 -3.943040 -0.806161 0.487323 17 6 0 -3.470918 -0.247440 -1.767010 18 6 0 2.659046 -0.984250 1.074822 19 6 0 -5.286132 -0.988487 0.208133 20 6 0 -4.810074 -0.419751 -2.100277 21 6 0 -3.203843 2.529770 1.300500 22 6 0 2.417615 -1.300349 2.383224 23 6 0 -5.695391 -0.787372 -1.100669 24 6 0 3.954099 -0.573981 0.498419 25 6 0 -2.799300 3.644589 -0.422004 26 6 0 5.152289 -0.726624 1.207317 27 6 0 3.990540 -0.016980 -0.785798 28 6 0 6.357726 -0.323944 0.655558 29 6 0 5.190578 0.387201 -1.349130 30 6 0 6.379790 0.236089 -0.627258 31 6 0 7.625993 0.652885 -1.204328 32 1 0 -1.530185 -1.997607 1.061721 33 1 0 -0.313090 1.081632 1.107588 34 1 0 -1.735283 0.429394 1.952629 35 1 0 -0.160357 -2.178890 -1.666803 36 1 0 -1.815124 -2.714662 -1.308417 37 1 0 -0.436397 -3.527063 -0.546628 38 1 0 -1.012756 1.183313 -1.366084 39 1 0 -2.758124 0.033432 -2.532434 40 1 0 -5.983028 -1.275001 0.985257 41 1 0 -5.163976 -0.273248 -3.113405 42 1 0 -3.613202 2.120663 2.212727 43 1 0 3.102534 -1.307173 3.218084 44 1 0 -2.866915 4.390549 -1.200630 45 1 0 5.152797 -1.174275 2.194852 46 1 0 3.064258 0.097210 -1.336114 47 1 0 7.280730 -0.446922 1.210459 48 1 0 5.210238 0.820127 -2.342803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073751 3.506710 6.083410 2.957286 0.000000 6 N 2.560113 5.326233 8.705752 3.094912 4.810928 7 N 5.960636 4.643396 6.400524 2.824567 1.353465 8 N 7.159262 4.714082 5.975940 4.773190 2.188177 9 N 9.348026 12.813912 15.748252 9.486694 11.058753 10 C 3.851062 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107240 6.372497 2.392319 3.829919 12 C 3.663072 2.940686 6.368647 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419614 2.855132 14 C 3.920861 4.115193 6.398685 2.823938 5.019502 15 C 1.745041 4.151684 7.839017 3.014538 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369583 17 C 6.251328 3.613604 3.610506 2.745979 3.613019 18 C 2.534341 6.247155 9.962956 4.362998 5.656176 19 C 6.542592 2.333214 2.343799 4.864677 4.395182 20 C 7.400049 4.108181 2.353821 4.133921 4.586299 21 C 5.942900 3.577103 5.813194 4.189431 1.340483 22 C 1.715558 6.006598 10.146989 5.111233 5.867963 23 C 7.497708 3.587464 1.341106 4.989529 4.889808 24 C 3.981609 7.622085 11.115790 5.148925 6.606861 25 C 7.097834 5.188866 6.301248 4.032959 2.089257 26 C 4.705625 8.724200 12.422810 6.530664 7.789159 27 C 4.968940 8.020932 11.039587 4.835916 6.609447 28 C 6.079612 9.992391 13.521583 7.446517 8.794942 29 C 6.287200 9.382080 12.256459 6.007881 7.765202 30 C 6.759434 10.288451 13.446922 7.222886 8.784997 31 C 8.190469 11.681324 14.707508 8.451311 10.023235 32 H 2.775270 2.360167 6.080140 3.304472 4.075730 33 H 3.334505 3.904185 7.419201 2.568670 2.075251 34 H 3.346101 2.317263 6.386457 3.352840 2.059632 35 H 4.387972 4.966383 6.945096 2.534458 5.202464 36 H 4.787570 3.924795 5.467769 3.116387 5.151487 37 H 3.827526 4.629188 7.092697 3.850283 5.928581 38 H 5.212923 4.584285 6.350686 0.972467 2.488859 39 H 6.458475 4.491685 4.493316 2.328616 3.847627 40 H 6.949002 2.570441 2.608380 5.836211 5.085392 41 H 8.352869 5.191095 2.597629 4.752814 5.391911 42 H 5.822992 3.152995 5.825058 4.845591 2.128032 43 H 2.452442 6.815677 11.105717 6.150797 6.683456 44 H 8.043880 6.190918 6.756453 4.633709 3.130110 45 H 4.439283 8.714757 12.667110 7.041148 8.081642 46 H 4.898206 7.387430 10.111405 3.882231 5.891602 47 H 6.780241 10.858766 14.518130 8.493301 9.731430 48 H 7.108249 9.845566 12.366877 6.148366 8.026309 6 7 8 9 10 6 N 0.000000 7 N 5.130275 0.000000 8 N 6.980016 2.254789 0.000000 9 N 7.612557 10.698016 12.768012 0.000000 10 C 3.203399 2.980923 4.424076 10.334331 0.000000 11 C 2.491434 4.471341 5.864656 10.046187 1.558374 12 C 3.551126 2.430202 3.603351 10.353342 1.548998 13 C 4.652178 3.361869 4.203306 11.780282 1.536037 14 C 3.034536 5.407033 6.926101 10.127953 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509469 4.205449 4.389643 12.885848 2.574302 17 C 5.475756 3.644290 4.509874 12.167616 2.548415 18 C 1.379286 6.027074 7.802559 6.864831 4.411206 19 C 6.842346 5.099644 4.860053 14.184231 3.864217 20 C 6.815269 4.634701 4.967844 13.523847 3.842662 21 C 6.049113 2.199935 1.323611 12.300916 3.533924 22 C 2.314163 6.502330 7.985052 7.766140 4.791678 23 C 7.380641 5.253409 5.111335 14.449676 4.328429 24 C 2.458217 6.738716 8.669634 5.389338 5.515992 25 C 6.440682 1.321883 1.355364 11.802811 4.085029 26 C 3.736023 7.974326 9.821198 4.831787 6.818832 27 C 2.841347 6.461819 8.566244 4.832337 5.546891 28 C 4.873834 8.821039 10.747637 3.509328 7.912092 29 C 4.223942 7.475584 9.609725 3.509784 6.841070 30 C 5.069638 8.599603 10.652099 2.595178 7.922585 31 C 6.470778 9.730586 11.798722 1.159995 9.244070 32 H 3.327951 4.961058 5.978744 10.940140 2.140765 33 H 2.963719 2.720382 4.198924 9.368148 2.164691 34 H 3.990874 3.305023 3.917091 10.997591 2.197736 35 H 2.808400 5.334567 7.110488 9.347197 2.829943 36 H 4.068597 5.512338 6.830477 11.091660 2.771301 37 H 3.275029 6.411619 7.883653 10.194446 3.500352 38 H 3.769387 1.992605 4.082461 9.652690 1.934929 39 H 5.246959 3.539901 4.826333 11.463887 2.713422 40 H 7.577860 5.922488 5.387744 15.027258 4.725764 41 H 7.554749 5.218167 5.569274 13.929842 4.711396 42 H 6.375055 3.227743 2.152829 12.896962 3.924981 43 H 3.356721 7.350453 8.732453 7.730755 5.807834 44 H 7.161899 2.101101 2.150392 12.001479 4.923954 45 H 4.091000 8.430940 10.131257 5.633759 7.126053 46 H 2.472449 5.646716 7.817601 5.649995 4.744234 47 H 5.836494 9.802083 11.669241 3.492063 8.899977 48 H 4.856362 7.560081 9.748460 3.492509 7.154063 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166958 3.088392 1.393893 3.837935 4.492072 17 C 3.567077 3.638467 1.394848 3.628316 4.912651 18 C 3.672788 4.411616 5.890163 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.861002 5.831815 20 C 4.744645 4.798008 2.438514 4.689437 6.168601 21 C 4.829772 2.528393 3.456404 6.032853 5.414049 22 C 3.915460 4.551112 6.182001 4.770533 2.436317 23 C 5.075506 5.073314 2.792492 5.193671 6.529370 24 C 4.941022 5.523455 7.021080 5.352736 3.585954 25 C 5.612394 3.475155 4.082749 6.531268 6.171757 26 C 6.160047 6.702977 8.326556 6.588476 4.722501 27 C 5.225905 5.710141 7.008899 5.442228 4.126466 28 C 7.353926 7.816611 9.424304 7.674052 5.972484 29 C 6.587289 6.980511 8.277382 6.710106 5.511159 30 C 7.538319 7.938238 9.403747 7.727725 6.302813 31 C 8.919026 9.261867 10.705481 9.041727 7.719918 32 H 1.093368 2.820441 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072406 35 H 2.167554 4.191487 3.541534 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780719 3.754850 39 H 3.754688 3.880222 2.130412 3.633860 4.938890 40 H 5.160677 5.067998 3.424297 5.641550 6.474507 41 H 5.625711 5.706006 3.422494 5.392211 7.024275 42 H 4.987965 2.864162 3.752801 6.272083 5.569136 43 H 4.950313 5.421728 7.181568 5.813781 3.495954 44 H 6.467524 4.458264 4.880726 7.254565 7.021149 45 H 6.338548 6.920701 8.607354 6.861638 4.845954 46 H 4.582937 5.062939 6.147809 4.727808 3.726466 47 H 8.289243 8.742352 10.415584 8.629903 6.866055 48 H 7.054464 7.380012 8.513176 7.064690 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796717 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512279 4.146545 6.839059 4.231704 4.779638 22 C 6.655569 7.280652 1.367525 8.010992 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769793 1.475712 9.254078 9.142633 25 C 4.684463 4.172289 7.311647 5.295922 4.835150 26 C 9.124129 9.134327 2.510017 10.489402 10.501572 27 C 8.073744 7.529226 2.484027 9.380211 8.907350 28 C 10.313420 10.123089 3.780479 11.671385 11.503198 29 C 9.392532 8.694764 3.763652 10.680779 10.061234 30 C 10.435008 9.928207 4.269688 11.759727 11.305440 31 C 11.782743 11.147585 5.704849 13.092445 12.514353 32 H 2.751608 3.851136 4.310072 3.981717 4.821362 33 H 4.138240 4.472318 3.619742 5.461278 5.724284 34 H 2.923682 4.160079 4.698836 4.202640 5.157659 35 H 4.564355 3.834105 4.110074 5.586234 4.990224 36 H 3.375661 3.006518 5.356524 4.162631 3.855306 37 H 4.557292 4.631801 4.321661 5.525754 5.585541 38 H 3.997460 2.872343 4.913093 5.045454 4.186702 39 H 3.350802 1.082976 6.587390 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413519 4.633192 7.090586 4.060037 5.146670 43 H 7.572859 8.317721 2.212360 8.918020 9.575064 44 H 5.568934 4.711321 8.037562 6.063930 5.265379 45 H 9.262042 9.535400 2.740323 10.627925 10.875488 46 H 7.296796 6.558428 2.673268 8.561100 7.928196 47 H 11.252777 11.158094 4.654791 12.618397 12.535918 48 H 9.717866 8.765484 4.630822 10.952266 10.099642 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793418 8.844293 0.000000 24 C 7.843006 2.537890 9.783418 0.000000 25 C 2.091290 7.716082 5.337621 8.015730 0.000000 26 C 8.968708 3.031560 11.090655 1.400533 9.219000 27 C 7.911872 3.763486 9.721620 1.400282 7.722782 28 C 9.999162 4.411652 12.189205 2.421700 10.038004 29 C 9.059660 4.946475 10.951971 2.422021 8.678035 30 C 10.041077 5.207924 12.127719 2.794161 9.793656 31 C 11.273075 6.619128 13.399416 4.229344 10.874239 32 H 4.832731 4.221098 4.846600 5.693979 5.970466 33 H 3.238946 3.841592 6.110543 4.617472 3.884539 34 H 2.644526 4.519290 5.146417 5.957395 4.136241 35 H 6.343435 4.880625 5.735279 4.918605 6.513559 36 H 6.019888 5.791768 4.337520 6.413354 6.495722 37 H 6.910561 4.657002 5.955660 5.393447 7.551916 38 H 3.704656 5.656265 5.087348 5.588748 3.184479 39 H 4.595840 7.261607 3.369155 7.389788 4.182830 40 H 4.722238 8.516206 2.161390 9.973713 6.026514 41 H 5.584047 9.420637 2.144255 9.811983 5.308933 42 H 1.080325 6.935644 4.875528 8.213648 3.150650 43 H 7.626903 1.079885 9.814546 2.942671 8.520671 44 H 3.135550 8.553163 5.900943 8.605787 1.080411 45 H 9.184402 2.744558 11.344308 2.162202 9.659464 46 H 7.222061 4.025518 8.807347 2.146585 6.913813 47 H 10.899315 5.074800 13.184723 3.404352 11.000564 48 H 9.327019 5.884768 11.093226 3.404991 8.707454 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149359 8.073739 7.527827 8.391052 33 H 5.757612 4.828362 6.832258 6.066964 6.965577 34 H 7.023568 6.362647 8.230838 7.672740 8.517487 35 H 6.212395 4.762349 7.163769 5.942916 7.048851 36 H 7.669814 6.423111 8.738890 7.661793 8.736562 37 H 6.492471 5.654701 7.606926 6.901327 7.786412 38 H 6.948239 5.177877 7.789921 6.254234 7.489515 39 H 8.782827 6.971208 9.663836 8.044080 9.336607 40 H 11.151023 10.207414 12.381738 11.535240 12.558776 41 H 11.193726 9.449264 12.122594 10.524527 11.819428 42 H 9.271015 8.448524 10.383655 9.653925 10.558268 43 H 2.929457 4.299328 4.257882 5.300026 5.282870 44 H 9.812813 8.162297 10.524538 8.998447 10.153317 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279965 3.311365 0.000000 34 H 9.881792 2.593476 1.778241 0.000000 35 H 8.298198 3.058453 4.283874 4.731155 0.000000 36 H 10.024266 2.492571 4.743947 4.530550 1.775879 37 H 9.105309 2.474347 4.898132 4.856639 1.774418 38 H 8.656530 4.034875 2.572727 3.479122 3.481584 39 H 10.487015 4.307076 4.508512 4.617227 3.520239 40 H 13.918207 4.511742 6.141408 4.678046 6.461729 41 H 12.964784 5.797372 6.571422 6.157463 5.546200 42 H 11.838503 4.756461 3.632033 2.540595 6.742333 43 H 6.622782 5.156423 4.671944 5.293535 5.938727 44 H 11.138729 6.907504 4.774812 5.187907 7.120415 45 H 4.583627 6.828185 6.012252 7.076445 6.644640 46 H 4.597344 5.589882 4.283368 5.827672 3.960824 47 H 2.675813 8.947568 7.746815 9.088852 8.163830 48 H 2.675812 8.060007 6.517724 8.175797 6.188244 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815738 0.000000 39 H 3.152695 4.691585 2.393514 0.000000 40 H 4.970412 6.179286 6.022932 4.948349 0.000000 41 H 4.520321 6.286944 4.733638 2.493934 4.298068 42 H 6.245951 7.042935 4.522038 5.253974 4.318946 43 H 6.830344 5.623611 6.644752 8.319435 9.355960 44 H 7.183447 8.308051 3.708321 4.557412 6.825446 45 H 7.949692 6.655104 7.500169 9.294540 11.201780 46 H 5.631675 5.100316 4.219308 5.944357 9.440610 47 H 9.706798 8.492859 8.836184 10.724671 13.291490 48 H 7.932237 7.349067 6.309638 8.009347 11.864011 41 42 43 44 45 41 H 0.000000 42 H 6.041804 0.000000 43 H 10.463840 7.606702 0.000000 44 H 5.539512 4.166573 9.360737 0.000000 45 H 11.637236 9.364811 2.295265 10.335006 0.000000 46 H 8.426140 7.827969 4.765971 7.323246 4.294927 47 H 13.175609 11.237205 4.714648 11.497355 2.454826 48 H 10.460096 10.014856 6.315955 8.904655 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241427128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820259986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2865 1257. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000003488 -0.000002304 2 9 0.000000389 -0.000002279 -0.000000363 3 9 -0.000000347 0.000002003 0.000000456 4 8 -0.000000275 0.000001662 0.000000630 5 7 0.000000203 -0.000000882 0.000003330 6 7 -0.000000104 -0.000000451 -0.000001607 7 7 0.000000013 0.000000558 0.000004121 8 7 0.000000242 -0.000000778 0.000005700 9 7 -0.000000377 0.000001916 -0.000000549 10 6 -0.000000023 0.000000154 0.000000187 11 6 0.000000024 -0.000000360 -0.000001751 12 6 0.000000283 -0.000001351 0.000001500 13 6 -0.000000108 0.000000668 0.000000245 14 6 -0.000000264 0.000001158 -0.000003074 15 6 0.000000310 -0.000001180 -0.000001931 16 6 0.000000088 -0.000000558 -0.000000094 17 6 -0.000000400 0.000002395 0.000000602 18 6 0.000000146 -0.000001505 -0.000001854 19 6 0.000000015 -0.000000166 0.000000015 20 6 -0.000000504 0.000002873 0.000000671 21 6 0.000000389 -0.000001668 0.000004169 22 6 0.000000517 -0.000003283 -0.000002059 23 6 -0.000000245 0.000001587 0.000000419 24 6 0.000000170 -0.000000797 -0.000001534 25 6 -0.000000004 0.000000646 0.000005575 26 6 0.000000319 -0.000001746 -0.000001991 27 6 -0.000000186 0.000000886 -0.000000894 28 6 0.000000121 -0.000001065 -0.000001766 29 6 -0.000000257 0.000001586 -0.000000570 30 6 -0.000000138 0.000000610 -0.000001037 31 6 -0.000000208 0.000001363 -0.000000798 32 1 0.000000200 -0.000001390 -0.000002174 33 1 0.000000275 -0.000001481 0.000001614 34 1 0.000000478 -0.000002558 0.000001077 35 1 -0.000000441 0.000002168 -0.000002715 36 1 -0.000000369 0.000001743 -0.000003049 37 1 -0.000000219 0.000000702 -0.000004440 38 1 -0.000000265 0.000001796 0.000001921 39 1 -0.000000579 0.000003385 0.000000797 40 1 0.000000206 -0.000001169 -0.000000190 41 1 -0.000000719 0.000004225 0.000000942 42 1 0.000000587 -0.000002842 0.000003729 43 1 0.000000725 -0.000004371 -0.000002310 44 1 -0.000000143 0.000001637 0.000006570 45 1 0.000000472 -0.000003058 -0.000002617 46 1 -0.000000308 0.000001630 -0.000000459 47 1 0.000000271 -0.000001823 -0.000002139 48 1 -0.000000515 0.000002895 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000030 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 81 DE= -6.37D-11 DEPred=-3.84D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00183 0.00307 0.00358 0.00522 0.00603 Eigenvalues --- 0.00883 0.00949 0.01200 0.01461 0.01491 Eigenvalues --- 0.01740 0.01873 0.01957 0.02096 0.02103 Eigenvalues --- 0.02148 0.02162 0.02173 0.02196 0.02208 Eigenvalues --- 0.02213 0.02216 0.02229 0.02247 0.02258 Eigenvalues --- 0.02272 0.02282 0.02290 0.02319 0.02479 Eigenvalues --- 0.02518 0.02696 0.02907 0.03363 0.03953 Eigenvalues --- 0.04958 0.05240 0.05306 0.05569 0.05612 Eigenvalues --- 0.05700 0.05998 0.06451 0.06547 0.07035 Eigenvalues --- 0.07702 0.08249 0.08540 0.09314 0.12315 Eigenvalues --- 0.14449 0.15291 0.15536 0.15941 0.15981 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16030 0.16094 0.16169 0.16429 0.17114 Eigenvalues --- 0.17557 0.19554 0.20497 0.21969 0.22163 Eigenvalues --- 0.22839 0.22896 0.23300 0.23907 0.24076 Eigenvalues --- 0.24264 0.24742 0.24841 0.25010 0.25213 Eigenvalues --- 0.25461 0.25842 0.26307 0.26647 0.27334 Eigenvalues --- 0.28687 0.29251 0.29838 0.30620 0.32052 Eigenvalues --- 0.32451 0.32690 0.33713 0.34512 0.34525 Eigenvalues --- 0.34607 0.34664 0.34862 0.35027 0.35086 Eigenvalues --- 0.35445 0.35489 0.35558 0.35595 0.35647 Eigenvalues --- 0.35725 0.35822 0.36042 0.36069 0.36196 Eigenvalues --- 0.36647 0.40402 0.41504 0.42119 0.42644 Eigenvalues --- 0.43000 0.43559 0.44157 0.45878 0.46320 Eigenvalues --- 0.46620 0.46868 0.47601 0.47796 0.47952 Eigenvalues --- 0.47967 0.49203 0.49856 0.50328 0.52086 Eigenvalues --- 0.52485 0.53553 0.55270 0.56461 0.61315 Eigenvalues --- 0.64561 0.65753 1.28878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.12768832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75294 0.24706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 0.00000 -0.00000 1.79124 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 0.00000 -0.00000 0.00000 1.97338 D14 -2.22345 0.00000 0.00000 -0.00000 0.00000 -2.22345 D15 -0.16033 -0.00000 0.00000 -0.00000 0.00000 -0.16033 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 -0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 0.00000 -0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 0.00000 -0.00000 0.06359 D50 1.14876 -0.00000 -0.00000 0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 -0.00000 0.00000 -0.00000 -0.96993 D53 2.16521 0.00000 -0.00000 0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 D64 -1.22227 -0.00000 -0.00000 0.00000 -0.00000 -1.22227 D65 -2.17095 -0.00000 -0.00000 0.00000 -0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 0.00000 -0.00000 0.95997 D67 -0.10474 -0.00000 -0.00000 0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92628 -0.00000 -0.00001 0.00000 -0.00001 -2.92628 D90 0.21694 -0.00000 -0.00001 0.00000 -0.00001 0.21694 D91 0.22998 -0.00000 -0.00001 -0.00000 -0.00001 0.22998 D92 -2.90998 -0.00000 -0.00001 -0.00000 -0.00001 -2.90999 D93 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.324601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701267 2.596200 2 9 0 -3.549682 -0.999952 1.766494 3 9 0 -6.991854 -0.956898 -1.399013 4 8 0 -0.814832 0.236518 -1.265614 5 7 0 -2.119240 2.019138 0.700683 6 7 0 1.555786 -1.052666 0.249857 7 7 0 -1.848964 2.725769 -0.421587 8 7 0 -3.658817 3.572155 0.623466 9 7 0 8.633201 0.990240 -1.670496 10 6 0 -1.514160 -0.222354 -0.134562 11 6 0 -0.878709 -1.580828 0.288851 12 6 0 -1.367235 0.817532 1.004054 13 6 0 -2.998765 -0.433028 -0.467692 14 6 0 -0.818962 -2.561854 -0.886510 15 6 0 0.489515 -1.408362 0.897829 16 6 0 -3.943041 -0.806162 0.487321 17 6 0 -3.470917 -0.247438 -1.767011 18 6 0 2.659046 -0.984249 1.074821 19 6 0 -5.286132 -0.988489 0.208130 20 6 0 -4.810072 -0.419750 -2.100279 21 6 0 -3.203845 2.529769 1.300503 22 6 0 2.417616 -1.300348 2.383224 23 6 0 -5.695390 -0.787372 -1.100673 24 6 0 3.954100 -0.573981 0.498418 25 6 0 -2.799302 3.644590 -0.421999 26 6 0 5.152288 -0.726617 1.207319 27 6 0 3.990541 -0.016988 -0.785802 28 6 0 6.357726 -0.323938 0.655559 29 6 0 5.190580 0.387192 -1.349134 30 6 0 6.379790 0.236086 -0.627260 31 6 0 7.625994 0.652881 -1.204331 32 1 0 -1.530185 -1.997607 1.061721 33 1 0 -0.313091 1.081632 1.107592 34 1 0 -1.735285 0.429393 1.952631 35 1 0 -0.160357 -2.178888 -1.666804 36 1 0 -1.815124 -2.714661 -1.308417 37 1 0 -0.436396 -3.527061 -0.546629 38 1 0 -1.012756 1.183315 -1.366080 39 1 0 -2.758123 0.033435 -2.532434 40 1 0 -5.983029 -1.275004 0.985253 41 1 0 -5.163974 -0.273245 -3.113407 42 1 0 -3.613205 2.120661 2.212729 43 1 0 3.102534 -1.307171 3.218084 44 1 0 -2.866916 4.390551 -1.200625 45 1 0 5.152796 -1.174262 2.194858 46 1 0 3.064260 0.097198 -1.336120 47 1 0 7.280729 -0.446911 1.210463 48 1 0 5.210240 0.820112 -2.342811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599875 4.266373 6.292666 0.000000 5 N 5.073750 3.506711 6.083410 2.957286 0.000000 6 N 2.560113 5.326235 8.705751 3.094911 4.810930 7 N 5.960634 4.643397 6.400525 2.824567 1.353465 8 N 7.159261 4.714083 5.975942 4.773190 2.188177 9 N 9.348026 12.813915 15.748251 9.486694 11.058758 10 C 3.851062 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107240 6.372497 2.392318 3.829919 12 C 3.663071 2.940686 6.368648 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419614 2.855133 14 C 3.920862 4.115192 6.398684 2.823938 5.019502 15 C 1.745041 4.151685 7.839017 3.014537 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369584 17 C 6.251328 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247156 9.962956 4.362997 5.656177 19 C 6.542593 2.333214 2.343800 4.864677 4.395183 20 C 7.400049 4.108181 2.353821 4.133921 4.586300 21 C 5.942899 3.577104 5.813196 4.189431 1.340483 22 C 1.715558 6.006599 10.146990 5.111232 5.867963 23 C 7.497709 3.587464 1.341106 4.989529 4.889809 24 C 3.981609 7.622087 11.115790 5.148925 6.606863 25 C 7.097833 5.188867 6.301249 4.032959 2.089257 26 C 4.705625 8.724201 12.422810 6.530662 7.789158 27 C 4.968940 8.020935 11.039587 4.835917 6.609453 28 C 6.079612 9.992392 13.521583 7.446516 8.794942 29 C 6.287200 9.382083 12.256458 6.007882 7.765209 30 C 6.759435 10.288453 13.446922 7.222886 8.785000 31 C 8.190469 11.681326 14.707508 8.451311 10.023239 32 H 2.775270 2.360167 6.080141 3.304472 4.075730 33 H 3.334503 3.904185 7.419201 2.568670 2.075251 34 H 3.346101 2.317264 6.386458 3.352839 2.059632 35 H 4.387973 4.966382 6.945094 2.534458 5.202465 36 H 4.787570 3.924793 5.467768 3.116388 5.151487 37 H 3.827527 4.629187 7.092696 3.850283 5.928581 38 H 5.212921 4.584285 6.350686 0.972467 2.488859 39 H 6.458474 4.491685 4.493316 2.328617 3.847627 40 H 6.949003 2.570441 2.608380 5.836211 5.085393 41 H 8.352869 5.191095 2.597629 4.752814 5.391912 42 H 5.822991 3.152996 5.825060 4.845591 2.128032 43 H 2.452441 6.815679 11.105718 6.150795 6.683455 44 H 8.043878 6.190919 6.756455 4.633709 3.130110 45 H 4.439283 8.714758 12.667110 7.041146 8.081638 46 H 4.898206 7.387434 10.111405 3.882233 5.891612 47 H 6.780241 10.858767 14.518129 8.493299 9.731428 48 H 7.108249 9.845570 12.366876 6.148367 8.026319 6 7 8 9 10 6 N 0.000000 7 N 5.130276 0.000000 8 N 6.980017 2.254789 0.000000 9 N 7.612557 10.698019 12.768017 0.000000 10 C 3.203399 2.980923 4.424077 10.334332 0.000000 11 C 2.491434 4.471341 5.864657 10.046187 1.558374 12 C 3.551128 2.430203 3.603352 10.353346 1.548998 13 C 4.652178 3.361869 4.203306 11.780283 1.536037 14 C 3.034535 5.407034 6.926101 10.127951 2.553819 15 C 1.297429 4.929542 6.487641 8.869566 2.546990 16 C 5.509469 4.205450 4.389645 12.885849 2.574302 17 C 5.475755 3.644291 4.509875 12.167615 2.548415 18 C 1.379286 6.027074 7.802559 6.864831 4.411206 19 C 6.842346 5.099645 4.860054 14.184232 3.864217 20 C 6.815268 4.634702 4.967845 13.523845 3.842662 21 C 6.049114 2.199935 1.323611 12.300921 3.533924 22 C 2.314163 6.502329 7.985052 7.766141 4.791678 23 C 7.380641 5.253409 5.111337 14.449676 4.328429 24 C 2.458217 6.738717 8.669635 5.389338 5.515992 25 C 6.440683 1.321883 1.355364 11.802815 4.085029 26 C 3.736023 7.974323 9.821196 4.831787 6.818831 27 C 2.841346 6.461825 8.566251 4.832337 5.546893 28 C 4.873834 8.821038 10.747637 3.509328 7.912092 29 C 4.223942 7.475591 9.609732 3.509784 6.841072 30 C 5.069638 8.599605 10.652103 2.595178 7.922586 31 C 6.470778 9.730590 11.798727 1.159995 9.244071 32 H 3.327951 4.961058 5.978745 10.940140 2.140765 33 H 2.963721 2.720382 4.198924 9.368152 2.164691 34 H 3.990875 3.305023 3.917091 10.997595 2.197736 35 H 2.808400 5.334568 7.110489 9.347195 2.829943 36 H 4.068596 5.512339 6.830478 11.091658 2.771301 37 H 3.275028 6.411619 7.883653 10.194443 3.500352 38 H 3.769386 1.992605 4.082461 9.652691 1.934929 39 H 5.246958 3.539902 4.826333 11.463886 2.713422 40 H 7.577861 5.922489 5.387746 15.027259 4.725764 41 H 7.554748 5.218168 5.569275 13.929840 4.711396 42 H 6.375056 3.227743 2.152829 12.896967 3.924982 43 H 3.356721 7.350452 8.732453 7.730756 5.807834 44 H 7.161900 2.101101 2.150392 12.001483 4.923955 45 H 4.091001 8.430935 10.131252 5.633759 7.126053 46 H 2.472448 5.646726 7.817612 5.649995 4.744237 47 H 5.836494 9.802080 11.669238 3.492063 8.899977 48 H 4.856362 7.560091 9.748472 3.492509 7.154065 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837934 4.492072 17 C 3.567077 3.638467 1.394848 3.628316 4.912651 18 C 3.672788 4.411617 5.890163 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.861000 5.831816 20 C 4.744646 4.798008 2.438514 4.689437 6.168601 21 C 4.829772 2.528393 3.456405 6.032853 5.414049 22 C 3.915460 4.551112 6.182001 4.770533 2.436317 23 C 5.075506 5.073314 2.792492 5.193670 6.529371 24 C 4.941022 5.523457 7.021080 5.352736 3.585955 25 C 5.612395 3.475155 4.082749 6.531269 6.171757 26 C 6.160048 6.702977 8.326555 6.588478 4.722501 27 C 5.225904 5.710146 7.008900 5.442224 4.126466 28 C 7.353927 7.816612 9.424304 7.674053 5.972484 29 C 6.587288 6.980517 8.277383 6.710103 5.511159 30 C 7.538319 7.938241 9.403748 7.727724 6.302813 31 C 8.919026 9.261870 10.705481 9.041726 7.719918 32 H 1.093368 2.820440 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072407 35 H 2.167554 4.191487 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713650 3.780719 3.754849 39 H 3.754688 3.880222 2.130412 3.633860 4.938889 40 H 5.160677 5.067999 3.424297 5.641549 6.474508 41 H 5.625711 5.706006 3.422495 5.392211 7.024275 42 H 4.987965 2.864162 3.752802 6.272083 5.569136 43 H 4.950313 5.421728 7.181569 5.813781 3.495954 44 H 6.467524 4.458264 4.880726 7.254566 7.021149 45 H 6.338550 6.920698 8.607354 6.861641 4.845955 46 H 4.582936 5.062948 6.147810 4.727802 3.726466 47 H 8.289244 8.742351 10.415584 8.629905 6.866055 48 H 7.054463 7.380019 8.513177 7.064685 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796716 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512280 4.146546 6.839060 4.231706 4.779639 22 C 6.655570 7.280651 1.367525 8.010993 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900561 7.769793 1.475712 9.254078 9.142633 25 C 4.684464 4.172290 7.311647 5.295924 4.835151 26 C 9.124129 9.134327 2.510017 10.489403 10.501572 27 C 8.073745 7.529226 2.484027 9.380212 8.907349 28 C 10.313420 10.123089 3.780479 11.671385 11.503197 29 C 9.392533 8.694763 3.763652 10.680780 10.061233 30 C 10.435009 9.928206 4.269688 11.759728 11.305438 31 C 11.782744 11.147584 5.704849 13.092446 12.514352 32 H 2.751608 3.851137 4.310072 3.981717 4.821363 33 H 4.138241 4.472318 3.619743 5.461278 5.724284 34 H 2.923682 4.160079 4.698838 4.202640 5.157659 35 H 4.564354 3.834104 4.110073 5.586233 4.990223 36 H 3.375659 3.006518 5.356524 4.162629 3.855305 37 H 4.557291 4.631801 4.321661 5.525753 5.585540 38 H 3.997460 2.872343 4.913091 5.045455 4.186703 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647429 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413520 4.633192 7.090588 4.060039 5.146671 43 H 7.572860 8.317721 2.212360 8.918021 9.575064 44 H 5.568935 4.711322 8.037562 6.063932 5.265381 45 H 9.262042 9.535399 2.740324 10.627926 10.875488 46 H 7.296798 6.558428 2.673268 8.561102 7.928195 47 H 11.252777 11.158093 4.654791 12.618398 12.535917 48 H 9.717868 8.765483 4.630822 10.952267 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793419 8.844294 0.000000 24 C 7.843008 2.537890 9.783418 0.000000 25 C 2.091290 7.716081 5.337623 8.015731 0.000000 26 C 8.968706 3.031560 11.090655 1.400533 9.218997 27 C 7.911879 3.763486 9.721620 1.400282 7.722789 28 C 9.999162 4.411651 12.189205 2.421700 10.038003 29 C 9.059668 4.946475 10.951971 2.422021 8.678043 30 C 10.041081 5.207924 12.127719 2.794161 9.793659 31 C 11.273079 6.619128 13.399416 4.229344 10.874243 32 H 4.832731 4.221098 4.846601 5.693979 5.970466 33 H 3.238946 3.841591 6.110544 4.617474 3.884539 34 H 2.644526 4.519291 5.146417 5.957398 4.136241 35 H 6.343435 4.880625 5.735278 4.918604 6.513560 36 H 6.019888 5.791768 4.337518 6.413353 6.495723 37 H 6.910561 4.657002 5.955659 5.393446 7.551916 38 H 3.704656 5.656263 5.087348 5.588748 3.184479 39 H 4.595841 7.261607 3.369155 7.389787 4.182831 40 H 4.722239 8.516207 2.161390 9.973714 6.026515 41 H 5.584048 9.420636 2.144255 9.811982 5.308935 42 H 1.080325 6.935644 4.875529 8.213651 3.150650 43 H 7.626903 1.079885 9.814546 2.942672 8.520670 44 H 3.135550 8.553162 5.900945 8.605788 1.080411 45 H 9.184398 2.744557 11.344309 2.162202 9.659458 46 H 7.222072 4.025519 8.807347 2.146585 6.913824 47 H 10.899313 5.074800 13.184723 3.404352 11.000560 48 H 9.327030 5.884768 11.093226 3.404991 8.707465 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803827 6.149358 8.073740 7.527826 8.391052 33 H 5.757611 4.828370 6.832259 6.066971 6.965581 34 H 7.023568 6.362653 8.230840 7.672746 8.517491 35 H 6.212397 4.762345 7.163771 5.942912 7.048849 36 H 7.669816 6.423107 8.738891 7.661790 8.736561 37 H 6.492473 5.654696 7.606927 6.901322 7.786410 38 H 6.948237 5.177879 7.789919 6.254236 7.489515 39 H 8.782826 6.971207 9.663835 8.044079 9.336606 40 H 11.151024 10.207416 12.381738 11.535241 12.558778 41 H 11.193725 9.449263 12.122592 10.524525 11.819427 42 H 9.271015 8.448531 10.383656 9.653932 10.558272 43 H 2.929456 4.299329 4.257881 5.300027 5.282871 44 H 9.812810 8.162304 10.524536 8.998454 10.153320 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146742 3.872369 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279969 3.311364 0.000000 34 H 9.881796 2.593476 1.778241 0.000000 35 H 8.298196 3.058453 4.283875 4.731155 0.000000 36 H 10.024264 2.492571 4.743947 4.530550 1.775879 37 H 9.105307 2.474347 4.898132 4.856639 1.774418 38 H 8.656531 4.034875 2.572727 3.479122 3.481584 39 H 10.487013 4.307076 4.508512 4.617227 3.520238 40 H 13.918208 4.511742 6.141408 4.678047 6.461727 41 H 12.964782 5.797373 6.571422 6.157463 5.546199 42 H 11.838508 4.756461 3.632033 2.540595 6.742333 43 H 6.622782 5.156423 4.671944 5.293536 5.938727 44 H 11.138732 6.907505 4.774812 5.187908 7.120415 45 H 4.583627 6.828187 6.012248 7.076442 6.644644 46 H 4.597344 5.589881 4.283379 5.827681 3.960817 47 H 2.675813 8.947569 7.746814 9.088851 8.163832 48 H 2.675812 8.060006 6.517734 8.175805 6.188238 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815738 0.000000 39 H 3.152696 4.691585 2.393514 0.000000 40 H 4.970409 6.179285 6.022933 4.948349 0.000000 41 H 4.520320 6.286944 4.733638 2.493933 4.298068 42 H 6.245951 7.042935 4.522038 5.253975 4.318947 43 H 6.830344 5.623611 6.644750 8.319434 9.355962 44 H 7.183448 8.308052 3.708322 4.557413 6.825448 45 H 7.949696 6.655109 7.500165 9.294539 11.201780 46 H 5.631669 5.100307 4.219313 5.944356 9.440611 47 H 9.706800 8.492862 8.836181 10.724670 13.291491 48 H 7.932233 7.349059 6.309643 8.009345 11.864012 41 42 43 44 45 41 H 0.000000 42 H 6.041804 0.000000 43 H 10.463840 7.606703 0.000000 44 H 5.539514 4.166573 9.360736 0.000000 45 H 11.637235 9.364807 2.295263 10.335000 0.000000 46 H 8.426138 7.827980 4.765973 7.323257 4.294927 47 H 13.175608 11.237204 4.714648 11.497351 2.454826 48 H 10.460094 10.014866 6.315957 8.904666 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240259319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819092225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3170 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1406 442. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000003499 -0.000002311 2 9 0.000000400 -0.000002262 -0.000000350 3 9 -0.000000354 0.000002018 0.000000466 4 8 -0.000000291 0.000001655 0.000000623 5 7 0.000000160 -0.000000886 0.000003339 6 7 -0.000000145 -0.000000426 -0.000001571 7 7 0.000000034 0.000000548 0.000004100 8 7 0.000000262 -0.000000791 0.000005720 9 7 -0.000000378 0.000001937 -0.000000541 10 6 -0.000000032 0.000000158 0.000000198 11 6 0.000000022 -0.000000362 -0.000001729 12 6 0.000000285 -0.000001354 0.000001499 13 6 -0.000000107 0.000000668 0.000000237 14 6 -0.000000263 0.000001167 -0.000003074 15 6 0.000000359 -0.000001191 -0.000001966 16 6 0.000000084 -0.000000553 -0.000000127 17 6 -0.000000379 0.000002387 0.000000628 18 6 0.000000101 -0.000001558 -0.000001902 19 6 0.000000024 -0.000000149 0.000000029 20 6 -0.000000502 0.000002869 0.000000667 21 6 0.000000404 -0.000001645 0.000004185 22 6 0.000000529 -0.000003268 -0.000002019 23 6 -0.000000245 0.000001570 0.000000417 24 6 0.000000194 -0.000000802 -0.000001534 25 6 -0.000000030 0.000000627 0.000005561 26 6 0.000000361 -0.000001814 -0.000002004 27 6 -0.000000190 0.000000963 -0.000000903 28 6 0.000000133 -0.000001095 -0.000001828 29 6 -0.000000239 0.000001641 -0.000000523 30 6 -0.000000148 0.000000615 -0.000001028 31 6 -0.000000233 0.000001338 -0.000000789 32 1 0.000000201 -0.000001392 -0.000002178 33 1 0.000000280 -0.000001484 0.000001618 34 1 0.000000474 -0.000002545 0.000001074 35 1 -0.000000442 0.000002164 -0.000002714 36 1 -0.000000365 0.000001743 -0.000003048 37 1 -0.000000218 0.000000701 -0.000004441 38 1 -0.000000271 0.000001803 0.000001900 39 1 -0.000000575 0.000003382 0.000000792 40 1 0.000000201 -0.000001159 -0.000000188 41 1 -0.000000718 0.000004221 0.000000938 42 1 0.000000590 -0.000002837 0.000003729 43 1 0.000000731 -0.000004364 -0.000002308 44 1 -0.000000144 0.000001629 0.000006565 45 1 0.000000471 -0.000003109 -0.000002637 46 1 -0.000000321 0.000001666 -0.000000437 47 1 0.000000270 -0.000001868 -0.000002160 48 1 -0.000000525 0.000002945 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000055 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 82 DE= 2.91D-11 DEPred=-3.32D-12 R=-8.75D+00 Trust test=-8.75D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00132 0.00320 0.00381 0.00502 0.00617 Eigenvalues --- 0.00875 0.00971 0.01180 0.01465 0.01505 Eigenvalues --- 0.01743 0.01879 0.01960 0.02101 0.02104 Eigenvalues --- 0.02148 0.02161 0.02180 0.02197 0.02207 Eigenvalues --- 0.02213 0.02217 0.02229 0.02248 0.02256 Eigenvalues --- 0.02273 0.02283 0.02289 0.02320 0.02472 Eigenvalues --- 0.02516 0.02698 0.02920 0.03475 0.03955 Eigenvalues --- 0.04957 0.05222 0.05351 0.05583 0.05612 Eigenvalues --- 0.05704 0.06053 0.06454 0.06569 0.06962 Eigenvalues --- 0.07690 0.08375 0.08548 0.09321 0.12312 Eigenvalues --- 0.14669 0.15269 0.15532 0.15943 0.15972 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16032 0.16094 0.16172 0.16454 0.17094 Eigenvalues --- 0.17565 0.19560 0.20636 0.21981 0.22272 Eigenvalues --- 0.22877 0.23129 0.23401 0.23970 0.24010 Eigenvalues --- 0.24284 0.24784 0.24833 0.25008 0.25164 Eigenvalues --- 0.25541 0.25873 0.26257 0.26626 0.27459 Eigenvalues --- 0.28616 0.29321 0.29822 0.30521 0.32029 Eigenvalues --- 0.32624 0.32761 0.33929 0.34519 0.34526 Eigenvalues --- 0.34609 0.34665 0.34721 0.35003 0.35113 Eigenvalues --- 0.35423 0.35490 0.35556 0.35601 0.35660 Eigenvalues --- 0.35745 0.35823 0.36033 0.36073 0.36255 Eigenvalues --- 0.36470 0.40436 0.41524 0.42126 0.42658 Eigenvalues --- 0.43031 0.43553 0.44390 0.45990 0.46571 Eigenvalues --- 0.46631 0.46839 0.47566 0.47817 0.47897 Eigenvalues --- 0.47989 0.49396 0.50116 0.50322 0.51995 Eigenvalues --- 0.52497 0.53566 0.55280 0.56487 0.61221 Eigenvalues --- 0.64377 0.65707 1.28770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-8.15090516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33597 0.66403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 -0.00000 -0.00000 -0.00000 -0.75743 D7 1.35575 0.00000 -0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 0.00000 -0.00000 0.00983 D10 -1.02794 0.00000 -0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 -0.00000 0.00000 0.00000 1.97338 D14 -2.22345 -0.00000 -0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 -0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 0.00000 0.00000 -0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 -0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 0.00000 -0.00000 0.00000 -0.92118 D31 1.25051 0.00000 0.00000 -0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 -0.00000 0.00000 -2.98703 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 -0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 -0.00000 0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 -0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 -0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00000 -0.00000 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99928 0.00000 0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00000 -1.22227 D65 -2.17095 0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95997 0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10475 0.00000 0.00000 0.00000 0.00000 -0.10474 D68 3.02617 0.00000 0.00000 0.00000 0.00000 3.02617 D69 -0.00454 0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92628 0.00000 0.00000 -0.00000 0.00000 -2.92628 D90 0.21694 0.00000 0.00000 -0.00000 0.00000 0.21694 D91 0.22998 0.00000 0.00000 -0.00000 0.00000 0.22998 D92 -2.90999 0.00000 0.00000 -0.00000 0.00000 -2.90998 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.876537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701270 2.596200 2 9 0 -3.549681 -0.999949 1.766495 3 9 0 -6.991856 -0.956895 -1.399010 4 8 0 -0.814832 0.236515 -1.265615 5 7 0 -2.119238 2.019138 0.700681 6 7 0 1.555786 -1.052667 0.249857 7 7 0 -1.848962 2.725767 -0.421591 8 7 0 -3.658814 3.572155 0.623463 9 7 0 8.633200 0.990246 -1.670493 10 6 0 -1.514160 -0.222355 -0.134562 11 6 0 -0.878710 -1.580829 0.288851 12 6 0 -1.367233 0.817531 1.004052 13 6 0 -2.998765 -0.433028 -0.467692 14 6 0 -0.818963 -2.561857 -0.886509 15 6 0 0.489515 -1.408364 0.897829 16 6 0 -3.943041 -0.806161 0.487322 17 6 0 -3.470918 -0.247439 -1.767010 18 6 0 2.659046 -0.984251 1.074821 19 6 0 -5.286132 -0.988486 0.208132 20 6 0 -4.810073 -0.419750 -2.100278 21 6 0 -3.203842 2.529770 1.300501 22 6 0 2.417615 -1.300350 2.383224 23 6 0 -5.695390 -0.787371 -1.100670 24 6 0 3.954099 -0.573981 0.498418 25 6 0 -2.799299 3.644589 -0.422003 26 6 0 5.152288 -0.726621 1.207317 27 6 0 3.990540 -0.016983 -0.785799 28 6 0 6.357725 -0.323941 0.655558 29 6 0 5.190578 0.387199 -1.349131 30 6 0 6.379789 0.236090 -0.627258 31 6 0 7.625992 0.652886 -1.204328 32 1 0 -1.530186 -1.997608 1.061721 33 1 0 -0.313089 1.081631 1.107589 34 1 0 -1.735282 0.429394 1.952630 35 1 0 -0.160358 -2.178891 -1.666803 36 1 0 -1.815125 -2.714663 -1.308416 37 1 0 -0.436397 -3.527063 -0.546627 38 1 0 -1.012755 1.183312 -1.366083 39 1 0 -2.758123 0.033432 -2.532434 40 1 0 -5.983029 -1.275000 0.985256 41 1 0 -5.163975 -0.273246 -3.113406 42 1 0 -3.613201 2.120663 2.212728 43 1 0 3.102534 -1.307174 3.218084 44 1 0 -2.866914 4.390549 -1.200629 45 1 0 5.152796 -1.174271 2.194854 46 1 0 3.064258 0.097206 -1.336116 47 1 0 7.280729 -0.446917 1.210460 48 1 0 5.210237 0.820123 -2.342805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073752 3.506710 6.083410 2.957286 0.000000 6 N 2.560113 5.326234 8.705751 3.094911 4.810928 7 N 5.960636 4.643396 6.400523 2.824567 1.353465 8 N 7.159262 4.714082 5.975940 4.773190 2.188177 9 N 9.348026 12.813912 15.748251 9.486692 11.058752 10 C 3.851063 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107240 6.372497 2.392318 3.829919 12 C 3.663072 2.940686 6.368647 2.407097 1.449622 13 C 5.014814 2.369915 4.133590 2.419614 2.855132 14 C 3.920861 4.115192 6.398685 2.823938 5.019502 15 C 1.745041 4.151685 7.839017 3.014538 4.311871 16 C 5.234255 1.352246 3.588348 3.734388 3.369583 17 C 6.251328 3.613604 3.610506 2.745979 3.613019 18 C 2.534341 6.247155 9.962955 4.362996 5.656175 19 C 6.542593 2.333214 2.343799 4.864677 4.395182 20 C 7.400050 4.108181 2.353821 4.133921 4.586299 21 C 5.942900 3.577104 5.813195 4.189432 1.340483 22 C 1.715558 6.006599 10.146989 5.111232 5.867963 23 C 7.497709 3.587463 1.341106 4.989529 4.889808 24 C 3.981609 7.622086 11.115790 5.148924 6.606860 25 C 7.097835 5.188866 6.301247 4.032959 2.089257 26 C 4.705625 8.724200 12.422810 6.530662 7.789157 27 C 4.968940 8.020932 11.039586 4.835915 6.609447 28 C 6.079612 9.992391 13.521582 7.446515 8.794940 29 C 6.287200 9.382080 12.256458 6.007880 7.765202 30 C 6.759435 10.288451 13.446921 7.222885 8.784995 31 C 8.190469 11.681324 14.707507 8.451309 10.023234 32 H 2.775270 2.360168 6.080141 3.304471 4.075730 33 H 3.334506 3.904185 7.419201 2.568670 2.075251 34 H 3.346102 2.317264 6.386458 3.352839 2.059632 35 H 4.387972 4.966382 6.945096 2.534458 5.202465 36 H 4.787570 3.924794 5.467769 3.116387 5.151487 37 H 3.827526 4.629188 7.092697 3.850283 5.928581 38 H 5.212923 4.584285 6.350686 0.972467 2.488859 39 H 6.458475 4.491685 4.493316 2.328617 3.847627 40 H 6.949003 2.570441 2.608380 5.836211 5.085392 41 H 8.352869 5.191095 2.597629 4.752814 5.391911 42 H 5.822992 3.152995 5.825059 4.845591 2.128032 43 H 2.452442 6.815678 11.105717 6.150796 6.683456 44 H 8.043880 6.190918 6.756452 4.633709 3.130110 45 H 4.439283 8.714758 12.667110 7.041147 8.081639 46 H 4.898206 7.387431 10.111404 3.882230 5.891603 47 H 6.780241 10.858766 14.518129 8.493299 9.731427 48 H 7.108249 9.845567 12.366875 6.148365 8.026310 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612557 10.698014 12.768010 0.000000 10 C 3.203398 2.980923 4.424076 10.334330 0.000000 11 C 2.491434 4.471341 5.864656 10.046187 1.558373 12 C 3.551126 2.430203 3.603352 10.353341 1.548998 13 C 4.652178 3.361869 4.203306 11.780282 1.536037 14 C 3.034536 5.407034 6.926101 10.127953 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509469 4.205449 4.389644 12.885847 2.574302 17 C 5.475755 3.644290 4.509875 12.167614 2.548415 18 C 1.379286 6.027074 7.802558 6.864831 4.411206 19 C 6.842346 5.099644 4.860053 14.184231 3.864217 20 C 6.815268 4.634701 4.967844 13.523845 3.842662 21 C 6.049112 2.199935 1.323611 12.300914 3.533924 22 C 2.314163 6.502329 7.985052 7.766140 4.791678 23 C 7.380641 5.253408 5.111335 14.449675 4.328429 24 C 2.458217 6.738715 8.669632 5.389338 5.515991 25 C 6.440681 1.321883 1.355364 11.802809 4.085029 26 C 3.736023 7.974323 9.821196 4.831787 6.818831 27 C 2.841347 6.461819 8.566244 4.832337 5.546891 28 C 4.873834 8.821037 10.747635 3.509328 7.912091 29 C 4.223942 7.475584 9.609724 3.509784 6.841070 30 C 5.069638 8.599601 10.652098 2.595178 7.922585 31 C 6.470779 9.730585 11.798721 1.159995 9.244070 32 H 3.327951 4.961058 5.978744 10.940140 2.140765 33 H 2.963718 2.720382 4.198924 9.368147 2.164691 34 H 3.990873 3.305023 3.917091 10.997590 2.197736 35 H 2.808400 5.334567 7.110489 9.347197 2.829943 36 H 4.068597 5.512339 6.830478 11.091660 2.771301 37 H 3.275029 6.411619 7.883653 10.194447 3.500352 38 H 3.769386 1.992605 4.082461 9.652688 1.934929 39 H 5.246958 3.539901 4.826333 11.463886 2.713422 40 H 7.577860 5.922488 5.387744 15.027258 4.725764 41 H 7.554748 5.218166 5.569274 13.929840 4.711396 42 H 6.375054 3.227743 2.152829 12.896960 3.924982 43 H 3.356721 7.350453 8.732453 7.730755 5.807834 44 H 7.161898 2.101101 2.150392 12.001477 4.923955 45 H 4.091001 8.430937 10.131254 5.633759 7.126053 46 H 2.472449 5.646717 7.817603 5.649995 4.744234 47 H 5.836494 9.802080 11.669237 3.492063 8.899976 48 H 4.856362 7.560082 9.748461 3.492509 7.154062 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837935 4.492072 17 C 3.567077 3.638467 1.394848 3.628316 4.912651 18 C 3.672787 4.411615 5.890162 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.861002 5.831815 20 C 4.744646 4.798008 2.438514 4.689437 6.168601 21 C 4.829772 2.528393 3.456405 6.032853 5.414049 22 C 3.915460 4.551111 6.182001 4.770533 2.436317 23 C 5.075506 5.073314 2.792492 5.193671 6.529371 24 C 4.941022 5.523455 7.021079 5.352737 3.585954 25 C 5.612395 3.475155 4.082749 6.531268 6.171757 26 C 6.160048 6.702976 8.326555 6.588477 4.722501 27 C 5.225904 5.710141 7.008899 5.442227 4.126466 28 C 7.353926 7.816610 9.424304 7.674053 5.972484 29 C 6.587289 6.980512 8.277381 6.710106 5.511159 30 C 7.538319 7.938237 9.403747 7.727725 6.302813 31 C 8.919026 9.261866 10.705480 9.041728 7.719918 32 H 1.093368 2.820441 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072407 35 H 2.167554 4.191487 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447505 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780719 3.754850 39 H 3.754688 3.880222 2.130412 3.633860 4.938890 40 H 5.160677 5.067999 3.424297 5.641550 6.474508 41 H 5.625711 5.706006 3.422495 5.392212 7.024275 42 H 4.987965 2.864162 3.752802 6.272083 5.569136 43 H 4.950313 5.421728 7.181569 5.813781 3.495954 44 H 6.467524 4.458264 4.880726 7.254566 7.021149 45 H 6.338549 6.920699 8.607354 6.861639 4.845954 46 H 4.582937 5.062940 6.147808 4.727807 3.726466 47 H 8.289243 8.742350 10.415583 8.629904 6.866055 48 H 7.054464 7.380012 8.513175 7.064689 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796716 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512279 4.146546 6.839059 4.231705 4.779638 22 C 6.655570 7.280652 1.367525 8.010993 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769792 1.475712 9.254078 9.142633 25 C 4.684462 4.172289 7.311646 5.295922 4.835149 26 C 9.124129 9.134327 2.510017 10.489402 10.501572 27 C 8.073743 7.529225 2.484027 9.380211 8.907349 28 C 10.313419 10.123088 3.780479 11.671385 11.503197 29 C 9.392532 8.694762 3.763652 10.680778 10.061233 30 C 10.435008 9.928205 4.269688 11.759727 11.305438 31 C 11.782743 11.147583 5.704849 13.092444 12.514352 32 H 2.751608 3.851137 4.310072 3.981717 4.821363 33 H 4.138241 4.472318 3.619741 5.461278 5.724283 34 H 2.923682 4.160079 4.698836 4.202640 5.157659 35 H 4.564355 3.834104 4.110073 5.586234 4.990224 36 H 3.375660 3.006518 5.356524 4.162631 3.855306 37 H 4.557292 4.631801 4.321662 5.525754 5.585541 38 H 3.997460 2.872343 4.913091 5.045454 4.186702 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413520 4.633192 7.090586 4.060038 5.146671 43 H 7.572860 8.317721 2.212360 8.918021 9.575064 44 H 5.568934 4.711321 8.037561 6.063930 5.265379 45 H 9.262042 9.535399 2.740324 10.627926 10.875488 46 H 7.296795 6.558427 2.673268 8.561100 7.928195 47 H 11.252777 11.158092 4.654791 12.618397 12.535917 48 H 9.717866 8.765482 4.630823 10.952265 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793418 8.844294 0.000000 24 C 7.843005 2.537890 9.783418 0.000000 25 C 2.091290 7.716082 5.337621 8.015728 0.000000 26 C 8.968705 3.031560 11.090655 1.400533 9.218997 27 C 7.911872 3.763486 9.721619 1.400282 7.722782 28 C 9.999159 4.411652 12.189205 2.421700 10.038001 29 C 9.059660 4.946475 10.951970 2.422021 8.678035 30 C 10.041076 5.207924 12.127718 2.794161 9.793654 31 C 11.273073 6.619128 13.399415 4.229344 10.874237 32 H 4.832731 4.221098 4.846601 5.693979 5.970466 33 H 3.238946 3.841592 6.110543 4.617471 3.884539 34 H 2.644526 4.519291 5.146417 5.957395 4.136241 35 H 6.343435 4.880624 5.735279 4.918605 6.513560 36 H 6.019888 5.791768 4.337520 6.413354 6.495722 37 H 6.910561 4.657002 5.955660 5.393447 7.551916 38 H 3.704656 5.656264 5.087348 5.588747 3.184480 39 H 4.595841 7.261607 3.369155 7.389787 4.182830 40 H 4.722238 8.516207 2.161390 9.973713 6.026514 41 H 5.584048 9.420637 2.144255 9.811982 5.308933 42 H 1.080325 6.935644 4.875529 8.213647 3.150650 43 H 7.626903 1.079885 9.814546 2.942672 8.520671 44 H 3.135550 8.553163 5.900942 8.605786 1.080411 45 H 9.184399 2.744557 11.344308 2.162202 9.659461 46 H 7.222062 4.025518 8.807346 2.146585 6.913814 47 H 10.899312 5.074800 13.184722 3.404352 11.000560 48 H 9.327020 5.884768 11.093225 3.404991 8.707454 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803827 6.149359 8.073739 7.527827 8.391052 33 H 5.757610 4.828363 6.832257 6.066965 6.965576 34 H 7.023567 6.362647 8.230837 7.672740 8.517486 35 H 6.212396 4.762348 7.163770 5.942915 7.048851 36 H 7.669815 6.423110 8.738891 7.661793 8.736563 37 H 6.492473 5.654701 7.606928 6.901327 7.786412 38 H 6.948237 5.177876 7.789919 6.254233 7.489513 39 H 8.782826 6.971207 9.663835 8.044079 9.336606 40 H 11.151023 10.207414 12.381738 11.535240 12.558776 41 H 11.193726 9.449263 12.122593 10.524525 11.819427 42 H 9.271013 8.448525 10.383653 9.653925 10.558267 43 H 2.929457 4.299329 4.257881 5.300026 5.282870 44 H 9.812810 8.162297 10.524535 8.998447 10.153315 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279964 3.311365 0.000000 34 H 9.881791 2.593476 1.778241 0.000000 35 H 8.298198 3.058453 4.283874 4.731155 0.000000 36 H 10.024266 2.492571 4.743947 4.530550 1.775879 37 H 9.105310 2.474347 4.898132 4.856639 1.774418 38 H 8.656528 4.034875 2.572727 3.479122 3.481584 39 H 10.487013 4.307076 4.508512 4.617227 3.520238 40 H 13.918207 4.511742 6.141408 4.678047 6.461728 41 H 12.964782 5.797373 6.571422 6.157463 5.546200 42 H 11.838502 4.756461 3.632032 2.540595 6.742333 43 H 6.622782 5.156423 4.671944 5.293535 5.938727 44 H 11.138727 6.907505 4.774812 5.187908 7.120415 45 H 4.583627 6.828186 6.012249 7.076443 6.644642 46 H 4.597344 5.589881 4.283370 5.827674 3.960822 47 H 2.675813 8.947568 7.746813 9.088850 8.163832 48 H 2.675813 8.060007 6.517725 8.175798 6.188243 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815738 0.000000 39 H 3.152696 4.691585 2.393514 0.000000 40 H 4.970411 6.179286 6.022932 4.948349 0.000000 41 H 4.520321 6.286945 4.733638 2.493933 4.298068 42 H 6.245952 7.042935 4.522039 5.253975 4.318947 43 H 6.830344 5.623611 6.644751 8.319435 9.355962 44 H 7.183447 8.308051 3.708322 4.557412 6.825446 45 H 7.949694 6.655106 7.500166 9.294539 11.201780 46 H 5.631673 5.100314 4.219308 5.944356 9.440609 47 H 9.706800 8.492862 8.836181 10.724670 13.291490 48 H 7.932237 7.349066 6.309638 8.009345 11.864010 41 42 43 44 45 41 H 0.000000 42 H 6.041804 0.000000 43 H 10.463840 7.606702 0.000000 44 H 5.539512 4.166573 9.360737 0.000000 45 H 11.637235 9.364808 2.295264 10.335003 0.000000 46 H 8.426139 7.827971 4.765972 7.323247 4.294927 47 H 13.175608 11.237203 4.714648 11.497351 2.454826 48 H 10.460094 10.014857 6.315956 8.904655 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241586691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820419554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2901 1144. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000518 -0.000003473 -0.000002304 2 9 0.000000384 -0.000002290 -0.000000367 3 9 -0.000000361 0.000001983 0.000000439 4 8 -0.000000284 0.000001685 0.000000609 5 7 0.000000174 -0.000000905 0.000003322 6 7 -0.000000094 -0.000000465 -0.000001549 7 7 0.000000059 0.000000606 0.000004147 8 7 0.000000243 -0.000000783 0.000005671 9 7 -0.000000280 0.000001895 -0.000000613 10 6 -0.000000042 0.000000150 0.000000188 11 6 0.000000037 -0.000000386 -0.000001717 12 6 0.000000268 -0.000001339 0.000001497 13 6 -0.000000130 0.000000678 0.000000258 14 6 -0.000000267 0.000001169 -0.000003069 15 6 0.000000316 -0.000001183 -0.000001964 16 6 0.000000110 -0.000000543 -0.000000121 17 6 -0.000000391 0.000002422 0.000000632 18 6 0.000000136 -0.000001526 -0.000001886 19 6 0.000000038 -0.000000190 0.000000034 20 6 -0.000000490 0.000002885 0.000000657 21 6 0.000000377 -0.000001697 0.000004147 22 6 0.000000536 -0.000003250 -0.000002067 23 6 -0.000000237 0.000001579 0.000000425 24 6 0.000000128 -0.000000782 -0.000001541 25 6 -0.000000010 0.000000654 0.000005604 26 6 0.000000378 -0.000001688 -0.000001956 27 6 -0.000000154 0.000000879 -0.000000947 28 6 0.000000151 -0.000000963 -0.000001886 29 6 -0.000000150 0.000001512 -0.000000523 30 6 -0.000000077 0.000000619 -0.000001065 31 6 -0.000000492 0.000001300 -0.000000654 32 1 0.000000201 -0.000001391 -0.000002183 33 1 0.000000280 -0.000001479 0.000001623 34 1 0.000000471 -0.000002559 0.000001079 35 1 -0.000000441 0.000002171 -0.000002720 36 1 -0.000000370 0.000001740 -0.000003051 37 1 -0.000000216 0.000000700 -0.000004445 38 1 -0.000000265 0.000001800 0.000001914 39 1 -0.000000577 0.000003402 0.000000795 40 1 0.000000202 -0.000001182 -0.000000190 41 1 -0.000000717 0.000004226 0.000000943 42 1 0.000000573 -0.000002859 0.000003737 43 1 0.000000735 -0.000004368 -0.000002304 44 1 -0.000000134 0.000001632 0.000006583 45 1 0.000000458 -0.000003040 -0.000002585 46 1 -0.000000307 0.000001604 -0.000000460 47 1 0.000000237 -0.000001809 -0.000002134 48 1 -0.000000523 0.000002857 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006583 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000089 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 83 DE= 5.91D-12 DEPred=-4.88D-12 R=-1.21D+00 Trust test=-1.21D+00 RLast= 9.08D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00179 0.00309 0.00332 0.00557 0.00648 Eigenvalues --- 0.00897 0.00963 0.01259 0.01470 0.01504 Eigenvalues --- 0.01742 0.01866 0.01961 0.02097 0.02106 Eigenvalues --- 0.02148 0.02162 0.02176 0.02196 0.02208 Eigenvalues --- 0.02210 0.02217 0.02227 0.02247 0.02260 Eigenvalues --- 0.02272 0.02285 0.02303 0.02318 0.02475 Eigenvalues --- 0.02517 0.02701 0.02906 0.03295 0.03945 Eigenvalues --- 0.04956 0.05268 0.05277 0.05564 0.05613 Eigenvalues --- 0.05701 0.05987 0.06448 0.06529 0.07055 Eigenvalues --- 0.07715 0.08276 0.08556 0.09314 0.12326 Eigenvalues --- 0.14441 0.15289 0.15570 0.15946 0.15966 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16017 Eigenvalues --- 0.16031 0.16089 0.16169 0.16452 0.17092 Eigenvalues --- 0.17552 0.19578 0.20134 0.21971 0.22145 Eigenvalues --- 0.22849 0.22888 0.23316 0.23919 0.23999 Eigenvalues --- 0.24328 0.24710 0.24848 0.24991 0.25180 Eigenvalues --- 0.25449 0.25846 0.26313 0.26684 0.27320 Eigenvalues --- 0.28661 0.29234 0.29849 0.30593 0.32053 Eigenvalues --- 0.32396 0.32723 0.33788 0.34512 0.34525 Eigenvalues --- 0.34606 0.34663 0.34838 0.35011 0.35085 Eigenvalues --- 0.35445 0.35488 0.35556 0.35597 0.35648 Eigenvalues --- 0.35726 0.35845 0.36041 0.36088 0.36219 Eigenvalues --- 0.36628 0.40324 0.41453 0.42135 0.42612 Eigenvalues --- 0.42944 0.43562 0.44180 0.45874 0.46463 Eigenvalues --- 0.46637 0.46869 0.47597 0.47795 0.47936 Eigenvalues --- 0.47966 0.49211 0.49825 0.50271 0.52133 Eigenvalues --- 0.52488 0.53563 0.55312 0.56478 0.61329 Eigenvalues --- 0.64841 0.65661 1.28873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.35656055D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38693 0.61307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 0.00000 0.00000 0.00000 0.00000 1.35576 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02795 D11 1.05841 -0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00000 -0.00000 3.12153 D13 1.97338 -0.00000 -0.00000 -0.00000 -0.00000 1.97337 D14 -2.22345 0.00000 -0.00000 -0.00000 -0.00000 -2.22346 D15 -0.16033 -0.00000 -0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 -0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92119 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 0.00000 0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 0.00000 -0.00000 -0.00000 0.06359 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 -0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 0.00000 0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 D64 -1.22227 -0.00000 -0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 -0.00000 -0.00000 -0.00000 -0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00000 0.95997 D67 -0.10474 -0.00000 -0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92628 -0.00000 -0.00000 0.00000 0.00000 -2.92628 D90 0.21694 -0.00000 -0.00000 0.00000 -0.00000 0.21694 D91 0.22998 -0.00000 -0.00000 0.00000 -0.00000 0.22998 D92 -2.90998 -0.00000 -0.00000 0.00000 -0.00000 -2.90998 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.782734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701262 2.596203 2 9 0 -3.549684 -0.999954 1.766492 3 9 0 -6.991851 -0.956902 -1.399020 4 8 0 -0.814831 0.236522 -1.265610 5 7 0 -2.119244 2.019139 0.700686 6 7 0 1.555787 -1.052663 0.249858 7 7 0 -1.848965 2.725772 -0.421583 8 7 0 -3.658824 3.572152 0.623465 9 7 0 8.633203 0.990230 -1.670502 10 6 0 -1.514160 -0.222351 -0.134559 11 6 0 -0.878709 -1.580825 0.288854 12 6 0 -1.367238 0.817534 1.004057 13 6 0 -2.998764 -0.433027 -0.467692 14 6 0 -0.818961 -2.561852 -0.886505 15 6 0 0.489516 -1.408359 0.897831 16 6 0 -3.943041 -0.806164 0.487319 17 6 0 -3.470915 -0.247436 -1.767011 18 6 0 2.659047 -0.984247 1.074822 19 6 0 -5.286131 -0.988492 0.208126 20 6 0 -4.810069 -0.419750 -2.100282 21 6 0 -3.203852 2.529767 1.300502 22 6 0 2.417617 -1.300344 2.383225 23 6 0 -5.695387 -0.787375 -1.100678 24 6 0 3.954101 -0.573980 0.498417 25 6 0 -2.799305 3.644591 -0.421997 26 6 0 5.152290 -0.726620 1.207316 27 6 0 3.990542 -0.016985 -0.785801 28 6 0 6.357728 -0.323944 0.655555 29 6 0 5.190580 0.387193 -1.349135 30 6 0 6.379792 0.236083 -0.627263 31 6 0 7.625995 0.652874 -1.204335 32 1 0 -1.530184 -1.997604 1.061725 33 1 0 -0.313095 1.081635 1.107597 34 1 0 -1.735289 0.429394 1.952634 35 1 0 -0.160357 -2.178886 -1.666800 36 1 0 -1.815123 -2.714660 -1.308412 37 1 0 -0.436395 -3.527059 -0.546624 38 1 0 -1.012755 1.183318 -1.366076 39 1 0 -2.758119 0.033438 -2.532433 40 1 0 -5.983029 -1.275010 0.985247 41 1 0 -5.163969 -0.273245 -3.113410 42 1 0 -3.613214 2.120657 2.212727 43 1 0 3.102537 -1.307167 3.218085 44 1 0 -2.866919 4.390552 -1.200622 45 1 0 5.152798 -1.174267 2.194854 46 1 0 3.064259 0.097204 -1.336118 47 1 0 7.280731 -0.446921 1.210456 48 1 0 5.210240 0.820114 -2.342811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447624 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599873 4.266373 6.292666 0.000000 5 N 5.073751 3.506712 6.083411 2.957286 0.000000 6 N 2.560113 5.326236 8.705750 3.094910 4.810932 7 N 5.960633 4.643398 6.400527 2.824567 1.353465 8 N 7.159262 4.714083 5.975940 4.773189 2.188177 9 N 9.348026 12.813919 15.748249 9.486694 11.058766 10 C 3.851062 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107239 6.372497 2.392318 3.829919 12 C 3.663071 2.940687 6.368648 2.407098 1.449622 13 C 5.014815 2.369915 4.133590 2.419614 2.855133 14 C 3.920862 4.115188 6.398680 2.823940 5.019502 15 C 1.745042 4.151687 7.839017 3.014536 4.311872 16 C 5.234257 1.352246 3.588348 3.734388 3.369585 17 C 6.251328 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247159 9.962956 4.362995 5.656180 19 C 6.542596 2.333214 2.343800 4.864677 4.395184 20 C 7.400051 4.108181 2.353821 4.133921 4.586300 21 C 5.942901 3.577104 5.813194 4.189431 1.340483 22 C 1.715558 6.006603 10.146991 5.111230 5.867965 23 C 7.497711 3.587463 1.341106 4.989529 4.889810 24 C 3.981609 7.622090 11.115789 5.148924 6.606868 25 C 7.097833 5.188868 6.301250 4.032959 2.089257 26 C 4.705625 8.724205 12.422810 6.530661 7.789164 27 C 4.968940 8.020937 11.039585 4.835916 6.609457 28 C 6.079612 9.992396 13.521582 7.446515 8.794949 29 C 6.287200 9.382086 12.256456 6.007881 7.765214 30 C 6.759435 10.288457 13.446920 7.222886 8.785007 31 C 8.190469 11.681330 14.707506 8.451310 10.023247 32 H 2.775270 2.360166 6.080143 3.304472 4.075729 33 H 3.334502 3.904186 7.419201 2.568670 2.075251 34 H 3.346103 2.317265 6.386459 3.352840 2.059632 35 H 4.387973 4.966379 6.945089 2.534459 5.202466 36 H 4.787570 3.924788 5.467763 3.116390 5.151487 37 H 3.827527 4.629183 7.092693 3.850284 5.928581 38 H 5.212919 4.584286 6.350687 0.972467 2.488859 39 H 6.458474 4.491685 4.493316 2.328616 3.847626 40 H 6.949007 2.570441 2.608380 5.836211 5.085394 41 H 8.352870 5.191095 2.597629 4.752813 5.391912 42 H 5.822994 3.152995 5.825056 4.845590 2.128032 43 H 2.452442 6.815684 11.105720 6.150794 6.683458 44 H 8.043877 6.190921 6.756456 4.633709 3.130110 45 H 4.439283 8.714762 12.667111 7.041145 8.081645 46 H 4.898206 7.387435 10.111402 3.882231 5.891614 47 H 6.780241 10.858772 14.518129 8.493299 9.731436 48 H 7.108249 9.845572 12.366873 6.148367 8.026323 6 7 8 9 10 6 N 0.000000 7 N 5.130277 0.000000 8 N 6.980019 2.254789 0.000000 9 N 7.612557 10.698026 12.768028 0.000000 10 C 3.203399 2.980924 4.424075 10.334334 0.000000 11 C 2.491434 4.471341 5.864655 10.046187 1.558373 12 C 3.551130 2.430202 3.603351 10.353353 1.548998 13 C 4.652178 3.361871 4.203304 11.780283 1.536037 14 C 3.034535 5.407035 6.926099 10.127949 2.553819 15 C 1.297429 4.929542 6.487641 8.869566 2.546990 16 C 5.509470 4.205452 4.389643 12.885851 2.574302 17 C 5.475754 3.644292 4.509872 12.167613 2.548415 18 C 1.379286 6.027075 7.802563 6.864831 4.411207 19 C 6.842346 5.099647 4.860053 14.184233 3.864217 20 C 6.815267 4.634703 4.967842 13.523843 3.842662 21 C 6.049117 2.199935 1.323611 12.300932 3.533923 22 C 2.314163 6.502329 7.985056 7.766140 4.791678 23 C 7.380640 5.253412 5.111334 14.449674 4.328429 24 C 2.458217 6.738719 8.669641 5.389338 5.515993 25 C 6.440684 1.321883 1.355364 11.802823 4.085029 26 C 3.736023 7.974328 9.821205 4.831787 6.818833 27 C 2.841347 6.461827 8.566255 4.832337 5.546894 28 C 4.873834 8.821043 10.747647 3.509328 7.912093 29 C 4.223943 7.475594 9.609738 3.509784 6.841073 30 C 5.069638 8.599610 10.652112 2.595178 7.922588 31 C 6.470778 9.730595 11.798737 1.159995 9.244073 32 H 3.327951 4.961058 5.978743 10.940140 2.140764 33 H 2.963724 2.720381 4.198924 9.368161 2.164691 34 H 3.990879 3.305023 3.917092 10.997603 2.197736 35 H 2.808399 5.334569 7.110487 9.347193 2.829943 36 H 4.068596 5.512341 6.830475 11.091656 2.771301 37 H 3.275027 6.411620 7.883651 10.194440 3.500352 38 H 3.769385 1.992606 4.082461 9.652692 1.934929 39 H 5.246955 3.539902 4.826330 11.463882 2.713422 40 H 7.577861 5.922492 5.387745 15.027261 4.725764 41 H 7.554746 5.218169 5.569271 13.929836 4.711396 42 H 6.375060 3.227743 2.152829 12.896979 3.924980 43 H 3.356722 7.350452 8.732457 7.730756 5.807834 44 H 7.161900 2.101101 2.150393 12.001491 4.923955 45 H 4.091001 8.430939 10.131261 5.633759 7.126054 46 H 2.472449 5.646726 7.817614 5.649995 4.744237 47 H 5.836494 9.802086 11.669249 3.492063 8.899978 48 H 4.856362 7.560094 9.748477 3.492509 7.154066 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075523 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837931 4.492073 17 C 3.567077 3.638466 1.394848 3.628315 4.912650 18 C 3.672787 4.411620 5.890163 4.293272 2.217671 19 C 4.447780 4.387820 2.448943 4.860997 5.831816 20 C 4.744646 4.798008 2.438514 4.689435 6.168600 21 C 4.829771 2.528393 3.456403 6.032851 5.414051 22 C 3.915460 4.551114 6.182002 4.770533 2.436317 23 C 5.075505 5.073314 2.792492 5.193667 6.529371 24 C 4.941022 5.523462 7.021080 5.352735 3.585955 25 C 5.612394 3.475155 4.082749 6.531268 6.171757 26 C 6.160048 6.702983 8.326556 6.588476 4.722501 27 C 5.225905 5.710151 7.008900 5.442225 4.126466 28 C 7.353926 7.816618 9.424305 7.674050 5.972484 29 C 6.587289 6.980522 8.277383 6.710103 5.511159 30 C 7.538319 7.938247 9.403748 7.727722 6.302813 31 C 8.919026 9.261877 10.705482 9.041724 7.719918 32 H 1.093368 2.820439 2.635098 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624548 34 H 2.746429 1.088995 2.863235 4.224680 3.072409 35 H 2.167554 4.191488 3.541530 1.090542 2.755609 36 H 2.171109 4.245528 2.704378 1.092563 3.447505 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780721 3.754848 39 H 3.754689 3.880221 2.130412 3.633861 4.938889 40 H 5.160676 5.068000 3.424297 5.641544 6.474509 41 H 5.625711 5.706006 3.422495 5.392210 7.024275 42 H 4.987963 2.864162 3.752799 6.272080 5.569138 43 H 4.950313 5.421730 7.181570 5.813781 3.495954 44 H 6.467524 4.458264 4.880727 7.254566 7.021149 45 H 6.338549 6.920704 8.607355 6.861638 4.845954 46 H 4.582937 5.062950 6.147810 4.727804 3.726466 47 H 8.289243 8.742358 10.415585 8.629902 6.866055 48 H 7.054464 7.380024 8.513177 7.064686 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796715 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512279 4.146543 6.839065 4.231704 4.779636 22 C 6.655573 7.280651 1.367525 8.010996 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900562 7.769791 1.475712 9.254079 9.142631 25 C 4.684464 4.172289 7.311649 5.295925 4.835150 26 C 9.124132 9.134326 2.510018 10.489405 10.501570 27 C 8.073746 7.529224 2.484027 9.380212 8.907347 28 C 10.313422 10.123087 3.780479 11.671387 11.503195 29 C 9.392535 8.694761 3.763652 10.680780 10.061231 30 C 10.435011 9.928204 4.269688 11.759729 11.305436 31 C 11.782746 11.147582 5.704849 13.092446 12.514350 32 H 2.751609 3.851139 4.310072 3.981718 4.821364 33 H 4.138241 4.472318 3.619747 5.461279 5.724284 34 H 2.923683 4.160079 4.698842 4.202641 5.157659 35 H 4.564350 3.834101 4.110072 5.586228 4.990219 36 H 3.375654 3.006518 5.356523 4.162624 3.855304 37 H 4.557288 4.631801 4.321659 5.525750 5.585539 38 H 3.997461 2.872344 4.913090 5.045456 4.186703 39 H 3.350802 1.082976 6.587386 3.865986 2.145375 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413517 4.633188 7.090594 4.060035 5.146667 43 H 7.572863 8.317721 2.212360 8.918025 9.575065 44 H 5.568936 4.711321 8.037563 6.063933 5.265381 45 H 9.262045 9.535398 2.740324 10.627928 10.875487 46 H 7.296798 6.558426 2.673268 8.561101 7.928193 47 H 11.252780 11.158091 4.654791 12.618400 12.535916 48 H 9.717868 8.765481 4.630823 10.952266 10.099637 21 22 23 24 25 21 C 0.000000 22 C 6.887885 0.000000 23 C 4.793417 8.844295 0.000000 24 C 7.843015 2.537890 9.783418 0.000000 25 C 2.091290 7.716083 5.337623 8.015734 0.000000 26 C 8.968716 3.031560 11.090656 1.400534 9.219003 27 C 7.911884 3.763486 9.721619 1.400282 7.722792 28 C 9.999172 4.411652 12.189205 2.421700 10.038010 29 C 9.059674 4.946475 10.951969 2.422021 8.678047 30 C 10.041090 5.207924 12.127718 2.794161 9.793665 31 C 11.273089 6.619128 13.399414 4.229344 10.874250 32 H 4.832728 4.221098 4.846603 5.693979 5.970466 33 H 3.238947 3.841593 6.110544 4.617480 3.884539 34 H 2.644526 4.519295 5.146418 5.957404 4.136241 35 H 6.343434 4.880624 5.735273 4.918603 6.513560 36 H 6.019885 5.791767 4.337514 6.413353 6.495722 37 H 6.910559 4.657001 5.955657 5.393444 7.551916 38 H 3.704655 5.656261 5.087349 5.588747 3.184479 39 H 4.595838 7.261605 3.369155 7.389784 4.182829 40 H 4.722238 8.516211 2.161390 9.973716 6.026517 41 H 5.584045 9.420636 2.144255 9.811980 5.308934 42 H 1.080325 6.935650 4.875525 8.213659 3.150649 43 H 7.626908 1.079885 9.814549 2.942672 8.520672 44 H 3.135550 8.553162 5.900946 8.605790 1.080411 45 H 9.184408 2.744557 11.344309 2.162202 9.659465 46 H 7.222074 4.025518 8.807345 2.146585 6.913824 47 H 10.899324 5.074800 13.184723 3.404352 11.000569 48 H 9.327035 5.884768 11.093224 3.404991 8.707468 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435183 32 H 6.803827 6.149359 8.073739 7.527827 8.391052 33 H 5.757618 4.828375 6.832267 6.066978 6.965589 34 H 7.023576 6.362658 8.230847 7.672752 8.517498 35 H 6.212394 4.762346 7.163768 5.942912 7.048848 36 H 7.669814 6.423108 8.738889 7.661790 8.736560 37 H 6.492470 5.654696 7.606923 6.901321 7.786407 38 H 6.948237 5.177878 7.789919 6.254236 7.489515 39 H 8.782824 6.971204 9.663832 8.044076 9.336603 40 H 11.151027 10.207417 12.381741 11.535242 12.558779 41 H 11.193723 9.449259 12.122589 10.524521 11.819423 42 H 9.271025 8.448538 10.383667 9.653940 10.558283 43 H 2.929457 4.299329 4.257882 5.300027 5.282871 44 H 9.812815 8.162305 10.524542 8.998457 10.153325 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146742 3.872369 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279977 3.311362 0.000000 34 H 9.881803 2.593474 1.778241 0.000000 35 H 8.298194 3.058453 4.283877 4.731156 0.000000 36 H 10.024262 2.492571 4.743948 4.530548 1.775879 37 H 9.105304 2.474347 4.898133 4.856638 1.774418 38 H 8.656531 4.034875 2.572726 3.479122 3.481585 39 H 10.487010 4.307078 4.508511 4.617227 3.520237 40 H 13.918210 4.511743 6.141409 4.678048 6.461723 41 H 12.964778 5.797375 6.571422 6.157463 5.546195 42 H 11.838519 4.756458 3.632034 2.540595 6.742331 43 H 6.622782 5.156423 4.671946 5.293540 5.938727 44 H 11.138739 6.907504 4.774812 5.187908 7.120416 45 H 4.583627 6.828186 6.012255 7.076450 6.644641 46 H 4.597344 5.589882 4.283383 5.827684 3.960819 47 H 2.675813 8.947568 7.746823 9.088860 8.163829 48 H 2.675812 8.060007 6.517740 8.175810 6.188239 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815739 0.000000 39 H 3.152698 4.691586 2.393514 0.000000 40 H 4.970403 6.179281 6.022934 4.948349 0.000000 41 H 4.520320 6.286943 4.733639 2.493933 4.298068 42 H 6.245946 7.042932 4.522038 5.253971 4.318945 43 H 6.830344 5.623610 6.644748 8.319433 9.355967 44 H 7.183448 8.308052 3.708322 4.557412 6.825450 45 H 7.949693 6.655104 7.500165 9.294536 11.201784 46 H 5.631671 5.100310 4.219311 5.944353 9.440611 47 H 9.706797 8.492857 8.836182 10.724667 13.291494 48 H 7.932234 7.349060 6.309642 8.009342 11.864012 41 42 43 44 45 41 H 0.000000 42 H 6.041800 0.000000 43 H 10.463840 7.606710 0.000000 44 H 5.539513 4.166573 9.360736 0.000000 45 H 11.637233 9.364818 2.295264 10.335006 0.000000 46 H 8.426135 7.827983 4.765972 7.323256 4.294927 47 H 13.175605 11.237217 4.714648 11.497358 2.454826 48 H 10.460089 10.014873 6.315956 8.904668 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9239035488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817868359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2392 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2954 285. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000003495 -0.000002304 2 9 0.000000385 -0.000002256 -0.000000384 3 9 -0.000000341 0.000002029 0.000000477 4 8 -0.000000253 0.000001663 0.000000623 5 7 0.000000228 -0.000000935 0.000003190 6 7 0.000000214 -0.000000373 -0.000001611 7 7 -0.000000099 0.000000524 0.000004106 8 7 0.000000309 -0.000000696 0.000005664 9 7 -0.000000424 0.000001949 -0.000000515 10 6 -0.000000035 0.000000197 0.000000177 11 6 0.000000004 -0.000000371 -0.000001806 12 6 0.000000269 -0.000001305 0.000001504 13 6 -0.000000115 0.000000670 0.000000216 14 6 -0.000000268 0.000001142 -0.000003086 15 6 0.000000056 -0.000001280 -0.000001783 16 6 0.000000114 -0.000000574 0.000000027 17 6 -0.000000411 0.000002389 0.000000565 18 6 0.000000337 -0.000001505 -0.000001726 19 6 0.000000006 -0.000000144 0.000000025 20 6 -0.000000481 0.000002869 0.000000676 21 6 0.000000423 -0.000001630 0.000004240 22 6 0.000000546 -0.000003235 -0.000002291 23 6 -0.000000270 0.000001583 0.000000370 24 6 0.000000059 -0.000000824 -0.000001568 25 6 0.000000015 0.000000570 0.000005595 26 6 0.000000156 -0.000001780 -0.000002084 27 6 -0.000000188 0.000000847 -0.000000726 28 6 0.000000118 -0.000001128 -0.000001640 29 6 -0.000000439 0.000001596 -0.000000606 30 6 -0.000000198 0.000000613 -0.000001011 31 6 0.000000031 0.000001402 -0.000000915 32 1 0.000000189 -0.000001396 -0.000002150 33 1 0.000000317 -0.000001492 0.000001624 34 1 0.000000458 -0.000002573 0.000001091 35 1 -0.000000427 0.000002179 -0.000002728 36 1 -0.000000369 0.000001743 -0.000003047 37 1 -0.000000210 0.000000698 -0.000004440 38 1 -0.000000289 0.000001793 0.000001925 39 1 -0.000000579 0.000003373 0.000000792 40 1 0.000000199 -0.000001156 -0.000000182 41 1 -0.000000713 0.000004221 0.000000955 42 1 0.000000561 -0.000002852 0.000003784 43 1 0.000000693 -0.000004361 -0.000002350 44 1 -0.000000155 0.000001626 0.000006577 45 1 0.000000490 -0.000003070 -0.000002615 46 1 -0.000000272 0.000001637 -0.000000465 47 1 0.000000308 -0.000001817 -0.000002140 48 1 -0.000000488 0.000002933 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006577 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000052 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 84 DE= 7.28D-12 DEPred=-7.78D-12 R=-9.35D-01 Trust test=-9.35D-01 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00169 0.00311 0.00372 0.00474 0.00634 Eigenvalues --- 0.00872 0.00974 0.01162 0.01451 0.01506 Eigenvalues --- 0.01740 0.01877 0.01965 0.02100 0.02102 Eigenvalues --- 0.02145 0.02161 0.02171 0.02196 0.02206 Eigenvalues --- 0.02213 0.02217 0.02233 0.02246 0.02256 Eigenvalues --- 0.02273 0.02282 0.02289 0.02321 0.02470 Eigenvalues --- 0.02514 0.02695 0.02940 0.03419 0.03967 Eigenvalues --- 0.04957 0.05210 0.05281 0.05544 0.05612 Eigenvalues --- 0.05699 0.06026 0.06415 0.06542 0.06934 Eigenvalues --- 0.07716 0.08369 0.08548 0.09318 0.12293 Eigenvalues --- 0.14663 0.15203 0.15538 0.15944 0.15981 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16034 0.16093 0.16170 0.16414 0.17102 Eigenvalues --- 0.17614 0.19499 0.20182 0.21983 0.22244 Eigenvalues --- 0.22881 0.23106 0.23393 0.23939 0.24098 Eigenvalues --- 0.24267 0.24806 0.24827 0.25017 0.25159 Eigenvalues --- 0.25521 0.25875 0.26251 0.26659 0.27290 Eigenvalues --- 0.28554 0.29266 0.29819 0.30583 0.32060 Eigenvalues --- 0.32551 0.32793 0.33611 0.34519 0.34526 Eigenvalues --- 0.34588 0.34646 0.34678 0.34961 0.35133 Eigenvalues --- 0.35434 0.35489 0.35559 0.35586 0.35657 Eigenvalues --- 0.35741 0.35827 0.36044 0.36076 0.36247 Eigenvalues --- 0.36346 0.40548 0.41433 0.42194 0.42631 Eigenvalues --- 0.43004 0.43547 0.44347 0.45980 0.46394 Eigenvalues --- 0.46623 0.46839 0.47543 0.47808 0.47933 Eigenvalues --- 0.47983 0.49247 0.50143 0.50291 0.51977 Eigenvalues --- 0.52480 0.53562 0.55297 0.56483 0.61062 Eigenvalues --- 0.64133 0.65258 1.28861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.48167547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94178 0.05822 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 0.00000 -0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 -0.00000 -0.00000 -0.00001 -0.00001 -0.75744 D7 1.35576 -0.00000 -0.00000 -0.00001 -0.00001 1.35574 D8 3.03744 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 -0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00001 0.00001 -1.02794 D11 1.05841 0.00000 0.00000 0.00001 0.00001 1.05842 D12 3.12153 0.00000 0.00000 0.00001 0.00001 3.12155 D13 1.97337 0.00000 0.00000 0.00002 0.00002 1.97339 D14 -2.22346 0.00000 0.00000 0.00002 0.00002 -2.22344 D15 -0.16033 0.00000 0.00000 0.00002 0.00002 -0.16031 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 -0.00000 -0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99199 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 -0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06359 0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99928 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96993 0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16521 -0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17095 0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95997 0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10475 0.00000 0.00000 0.00000 0.00000 -0.10474 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02618 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 -0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92628 -0.00000 -0.00000 -0.00001 -0.00001 -2.92629 D90 0.21694 -0.00000 0.00000 -0.00001 -0.00001 0.21693 D91 0.22998 -0.00000 0.00000 -0.00001 -0.00001 0.22997 D92 -2.90998 0.00000 0.00000 -0.00001 -0.00001 -2.90999 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 -0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.241994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763210 -1.701284 2.596192 2 9 0 -3.549678 -0.999934 1.766499 3 9 0 -6.991862 -0.956880 -1.398994 4 8 0 -0.814833 0.236506 -1.265626 5 7 0 -2.119227 2.019134 0.700675 6 7 0 1.555784 -1.052675 0.249852 7 7 0 -1.848965 2.725757 -0.421603 8 7 0 -3.658794 3.572161 0.623478 9 7 0 8.633195 0.990271 -1.670476 10 6 0 -1.514158 -0.222361 -0.134570 11 6 0 -0.878711 -1.580837 0.288841 12 6 0 -1.367223 0.817526 1.004043 13 6 0 -2.998766 -0.433029 -0.467694 14 6 0 -0.818964 -2.561862 -0.886520 15 6 0 0.489512 -1.408375 0.897821 16 6 0 -3.943040 -0.806151 0.487326 17 6 0 -3.470922 -0.247446 -1.767012 18 6 0 2.659042 -0.984258 1.074819 19 6 0 -5.286133 -0.988471 0.208142 20 6 0 -4.810080 -0.419752 -2.100274 21 6 0 -3.203818 2.529775 1.300512 22 6 0 2.417610 -1.300361 2.383220 23 6 0 -5.695395 -0.787361 -1.100661 24 6 0 3.954096 -0.573983 0.498419 25 6 0 -2.799297 3.644585 -0.422003 26 6 0 5.152283 -0.726608 1.207326 27 6 0 3.990538 -0.016994 -0.785802 28 6 0 6.357719 -0.323922 0.655571 29 6 0 5.190576 0.387194 -1.349130 30 6 0 6.379785 0.236100 -0.627250 31 6 0 7.625988 0.652904 -1.204315 32 1 0 -1.530189 -1.997615 1.061710 33 1 0 -0.313077 1.081623 1.107572 34 1 0 -1.735266 0.429390 1.952623 35 1 0 -0.160356 -2.178897 -1.666812 36 1 0 -1.815125 -2.714665 -1.308431 37 1 0 -0.436402 -3.527071 -0.546639 38 1 0 -1.012762 1.183302 -1.366098 39 1 0 -2.758129 0.033417 -2.532439 40 1 0 -5.983030 -1.274976 0.985269 41 1 0 -5.163984 -0.273253 -3.113401 42 1 0 -3.613164 2.120674 2.212747 43 1 0 3.102527 -1.307185 3.218082 44 1 0 -2.866920 4.390542 -1.200631 45 1 0 5.152789 -1.174250 2.194866 46 1 0 3.064258 0.097184 -1.336124 47 1 0 7.280721 -0.446885 1.210478 48 1 0 5.210237 0.820112 -2.342807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755386 4.676626 0.000000 4 O 4.599879 4.266373 6.292666 0.000000 5 N 5.073750 3.506699 6.083407 2.957287 0.000000 6 N 2.560113 5.326231 8.705753 3.094913 4.810921 7 N 5.960641 4.643380 6.400507 2.824566 1.353465 8 N 7.159256 4.714070 5.975948 4.773198 2.188177 9 N 9.348026 12.813902 15.748254 9.486690 11.058729 10 C 3.851062 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107246 6.372498 2.392318 3.829918 12 C 3.663071 2.940682 6.368648 2.407097 1.449622 13 C 5.014810 2.369916 4.133590 2.419615 2.855132 14 C 3.920861 4.115207 6.398693 2.823934 5.019502 15 C 1.745041 4.151684 7.839016 3.014541 4.311868 16 C 5.234249 1.352246 3.588348 3.734388 3.369576 17 C 6.251325 3.613604 3.610506 2.745980 3.613024 18 C 2.534341 6.247149 9.962954 4.362999 5.656165 19 C 6.542586 2.333214 2.343799 4.864677 4.395175 20 C 7.400045 4.108181 2.353821 4.133922 4.586302 21 C 5.942891 3.577095 5.813207 4.189438 1.340483 22 C 1.715558 6.006590 10.146985 5.111236 5.867955 23 C 7.497703 3.587464 1.341106 4.989530 4.889806 24 C 3.981609 7.622078 11.115790 5.148925 6.606846 25 C 7.097836 5.188850 6.301237 4.032964 2.089257 26 C 4.705625 8.724190 12.422809 6.530662 7.789137 27 C 4.968940 8.020927 11.039589 4.835917 6.609438 28 C 6.079611 9.992380 13.521583 7.446515 8.794917 29 C 6.287200 9.382073 12.256461 6.007880 7.765189 30 C 6.759435 10.288442 13.446923 7.222884 8.784976 31 C 8.190469 11.681314 14.707510 8.451308 10.023213 32 H 2.775270 2.360176 6.080137 3.304471 4.075731 33 H 3.334510 3.904183 7.419201 2.568667 2.075252 34 H 3.346093 2.317261 6.386461 3.352839 2.059632 35 H 4.387971 4.966395 6.945109 2.534455 5.202464 36 H 4.787570 3.924814 5.467780 3.116380 5.151488 37 H 3.827526 4.629202 7.092704 3.850281 5.928581 38 H 5.212931 4.584280 6.350677 0.972467 2.488862 39 H 6.458473 4.491685 4.493316 2.328618 3.847636 40 H 6.948997 2.570442 2.608379 5.836211 5.085383 41 H 8.352865 5.191096 2.597629 4.752814 5.391916 42 H 5.822976 3.152993 5.825085 4.845599 2.128032 43 H 2.452441 6.815668 11.105711 6.150799 6.683446 44 H 8.043883 6.190900 6.756435 4.633713 3.130110 45 H 4.439283 8.714747 12.667109 7.041147 8.081617 46 H 4.898206 7.387427 10.111408 3.882233 5.891601 47 H 6.780241 10.858754 14.518129 8.493298 9.731401 48 H 7.108249 9.845561 12.366880 6.148365 8.026300 6 7 8 9 10 6 N 0.000000 7 N 5.130275 0.000000 8 N 6.980009 2.254789 0.000000 9 N 7.612557 10.698003 12.767982 0.000000 10 C 3.203396 2.980920 4.424081 10.334324 0.000000 11 C 2.491434 4.471339 5.864659 10.046187 1.558373 12 C 3.551116 2.430203 3.603352 10.353320 1.548998 13 C 4.652178 3.361859 4.203313 11.780279 1.536037 14 C 3.034537 5.407030 6.926108 10.127958 2.553819 15 C 1.297429 4.929544 6.487638 8.869567 2.546990 16 C 5.509468 4.205434 4.389641 12.885842 2.574303 17 C 5.475756 3.644284 4.509893 12.167617 2.548415 18 C 1.379286 6.027074 7.802546 6.864831 4.411203 19 C 6.842346 5.099626 4.860051 14.184228 3.864217 20 C 6.815270 4.634691 4.967862 13.523850 3.842662 21 C 6.049103 2.199935 1.323611 12.300882 3.533930 22 C 2.314163 6.502332 7.985039 7.766140 4.791676 23 C 7.380642 5.253393 5.111344 14.449677 4.328429 24 C 2.458217 6.738713 8.669616 5.389338 5.515987 25 C 6.440681 1.321883 1.355364 11.802794 4.085030 26 C 3.736024 7.974316 9.821169 4.831787 6.818826 27 C 2.841345 6.461821 8.566235 4.832338 5.546888 28 C 4.873835 8.821027 10.747606 3.509328 7.912085 29 C 4.223941 7.475582 9.609711 3.509784 6.841066 30 C 5.069638 8.599594 10.652075 2.595178 7.922579 31 C 6.470779 9.730576 11.798695 1.159995 9.244064 32 H 3.327951 4.961056 5.978747 10.940140 2.140764 33 H 2.963706 2.720387 4.198922 9.368120 2.164691 34 H 3.990859 3.305023 3.917090 10.997564 2.197736 35 H 2.808400 5.334565 7.110497 9.347201 2.829944 36 H 4.068597 5.512331 6.830488 11.091664 2.771301 37 H 3.275033 6.411616 7.883659 10.194458 3.500352 38 H 3.769392 1.992605 4.082468 9.652688 1.934928 39 H 5.246960 3.539902 4.826357 11.463891 2.713423 40 H 7.577860 5.922469 5.387736 15.027253 4.725764 41 H 7.554751 5.218159 5.569297 13.929848 4.711396 42 H 6.375040 3.227743 2.152829 12.896920 3.924989 43 H 3.356721 7.350456 8.732437 7.730756 5.807831 44 H 7.161901 2.101101 2.150392 12.001468 4.923954 45 H 4.091003 8.430927 10.131223 5.633759 7.126048 46 H 2.472446 5.646726 7.817605 5.649995 4.744232 47 H 5.836496 9.802067 11.669203 3.492063 8.899970 48 H 4.856361 7.560083 9.748453 3.492509 7.154059 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528207 0.000000 14 C 1.532141 3.910893 3.075530 0.000000 15 C 1.507526 2.900583 3.870919 2.495299 0.000000 16 C 3.166962 3.088391 1.393893 3.837946 4.492071 17 C 3.567074 3.638469 1.394848 3.628315 4.912650 18 C 3.672787 4.411603 5.890160 4.293275 2.217671 19 C 4.447784 4.387818 2.448943 4.861013 5.831814 20 C 4.744644 4.798010 2.438515 4.689439 6.168600 21 C 4.829775 2.528393 3.456415 6.032861 5.414044 22 C 3.915460 4.551102 6.181998 4.770534 2.436316 23 C 5.075506 5.073314 2.792492 5.193679 6.529370 24 C 4.941022 5.523439 7.021077 5.352739 3.585955 25 C 5.612395 3.475155 4.082746 6.531270 6.171759 26 C 6.160049 6.702956 8.326552 6.588485 4.722502 27 C 5.225902 5.710129 7.008898 5.442225 4.126465 28 C 7.353928 7.816589 9.424300 7.674060 5.972485 29 C 6.587287 6.980497 8.277380 6.710105 5.511158 30 C 7.538319 7.938218 9.403744 7.727729 6.302813 31 C 8.919026 9.261845 10.705477 9.041732 7.719918 32 H 1.093368 2.820444 2.635094 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184174 2.624545 34 H 2.746428 1.088995 2.863238 4.224681 3.072397 35 H 2.167554 4.191485 3.541541 1.090542 2.755608 36 H 2.171109 4.245529 2.704386 1.092563 3.447505 37 H 2.163675 4.706013 4.018088 1.092474 2.726290 38 H 3.224478 2.424253 2.713644 3.780715 3.754856 39 H 3.754684 3.880226 2.130412 3.633853 4.938889 40 H 5.160681 5.067997 3.424297 5.641564 6.474507 41 H 5.625708 5.706009 3.422495 5.392211 7.024274 42 H 4.987969 2.864161 3.752819 6.272094 5.569127 43 H 4.950313 5.421718 7.181564 5.813782 3.495954 44 H 6.467524 4.458265 4.880719 7.254566 7.021153 45 H 6.338552 6.920678 8.607350 6.861650 4.845956 46 H 4.582933 5.062934 6.147809 4.727799 3.726464 47 H 8.289245 8.742327 10.415579 8.629914 6.866056 48 H 7.054461 7.379999 8.513175 7.064686 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630563 6.796716 0.000000 19 C 1.383865 2.783045 7.992306 0.000000 20 C 2.756218 1.390718 8.135580 2.424634 0.000000 21 C 3.512282 4.146565 6.839042 4.231709 4.779658 22 C 6.655564 7.280650 1.367525 8.010986 8.550830 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900556 7.769794 1.475712 9.254074 9.142635 25 C 4.684450 4.172293 7.311644 5.295908 4.835150 26 C 9.124123 9.134327 2.510018 10.489398 10.501573 27 C 8.073741 7.529228 2.484027 9.380209 8.907353 28 C 10.313413 10.123089 3.780479 11.671380 11.503199 29 C 9.392529 8.694765 3.763652 10.680777 10.061237 30 C 10.435003 9.928207 4.269688 11.759724 11.305442 31 C 11.782738 11.147586 5.704849 13.092441 12.514356 32 H 2.751609 3.851130 4.310072 3.981717 4.821356 33 H 4.138240 4.472319 3.619728 5.461277 5.724284 34 H 2.923683 4.160083 4.698818 4.202642 5.157663 35 H 4.564367 3.834109 4.110074 5.586248 4.990232 36 H 3.375676 3.006514 5.356525 4.162648 3.855307 37 H 4.557302 4.631798 4.321666 5.525765 5.585541 38 H 3.997453 2.872337 4.913099 5.045446 4.186695 39 H 3.350802 1.082976 6.587391 3.865986 2.145374 40 H 2.151581 3.865431 8.647424 1.082440 3.409955 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413532 4.633218 7.090562 4.060056 5.146700 43 H 7.572852 8.317718 2.212360 8.918012 9.575061 44 H 5.568919 4.711320 8.037563 6.063911 5.265373 45 H 9.262035 9.535399 2.740324 10.627920 10.875488 46 H 7.296795 6.558431 2.673268 8.561100 7.928199 47 H 11.252770 11.158093 4.654791 12.618392 12.535919 48 H 9.717864 8.765486 4.630822 10.952265 10.099645 21 22 23 24 25 21 C 0.000000 22 C 6.887862 0.000000 23 C 4.793431 8.844289 0.000000 24 C 7.842984 2.537890 9.783418 0.000000 25 C 2.091290 7.716080 5.337612 8.015723 0.000000 26 C 8.968675 3.031559 11.090654 1.400533 9.218984 27 C 7.911858 3.763487 9.721621 1.400282 7.722783 28 C 9.999126 4.411651 12.189204 2.421700 10.037986 29 C 9.059641 4.946476 10.951972 2.422021 8.678032 30 C 10.041048 5.207924 12.127719 2.794161 9.793643 31 C 11.273043 6.619128 13.399416 4.229344 10.874223 32 H 4.832734 4.221098 4.846597 5.693980 5.970466 33 H 3.238943 3.841585 6.110544 4.617452 3.884541 34 H 2.644524 4.519274 5.146421 5.957374 4.136241 35 H 6.343443 4.880624 5.735291 4.918606 6.513563 36 H 6.019900 5.791769 4.337530 6.413356 6.495722 37 H 6.910567 4.657005 5.955666 5.393454 7.551917 38 H 3.704663 5.656272 5.087340 5.588752 3.184484 39 H 4.595863 7.261608 3.369154 7.389790 4.182843 40 H 4.722238 8.516200 2.161390 9.973709 6.026495 41 H 5.584071 9.420635 2.144255 9.811986 5.308938 42 H 1.080325 6.935617 4.875554 8.213618 3.150649 43 H 7.626882 1.079885 9.814540 2.942672 8.520667 44 H 3.135550 8.553165 5.900928 8.605786 1.080411 45 H 9.184364 2.744556 11.344306 2.162202 9.659444 46 H 7.222058 4.025519 8.807349 2.146585 6.913824 47 H 10.899273 5.074799 13.184721 3.404352 11.000540 48 H 9.327006 5.884769 11.093229 3.404991 8.707455 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149357 8.073741 7.527825 8.391052 33 H 5.757587 4.828346 6.832231 6.066945 6.965552 34 H 7.023541 6.362630 8.230810 7.672721 8.517462 35 H 6.212402 4.762345 7.163776 5.942913 7.048854 36 H 7.669822 6.423107 8.738898 7.661791 8.736565 37 H 6.492486 5.654701 7.606941 6.901330 7.786421 38 H 6.948240 5.177883 7.789920 6.254237 7.489515 39 H 8.782829 6.971212 9.663839 8.044084 9.336610 40 H 11.151018 10.207413 12.381732 11.535237 12.558772 41 H 11.193729 9.449268 12.122597 10.524532 11.819433 42 H 9.270974 8.448504 10.383611 9.653899 10.558231 43 H 2.929455 4.299330 4.257880 5.300028 5.282871 44 H 9.812803 8.162303 10.524525 8.998450 10.153310 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279938 3.311370 0.000000 34 H 9.881766 2.593480 1.778241 0.000000 35 H 8.298201 3.058454 4.283867 4.731153 0.000000 36 H 10.024269 2.492572 4.743945 4.530555 1.775879 37 H 9.105320 2.474347 4.898130 4.856639 1.774418 38 H 8.656529 4.034875 2.572730 3.479124 3.481581 39 H 10.487018 4.307068 4.508514 4.617232 3.520237 40 H 13.918202 4.511744 6.141407 4.678048 6.461744 41 H 12.964789 5.797365 6.571423 6.157468 5.546206 42 H 11.838463 4.756467 3.632026 2.540592 6.742342 43 H 6.622782 5.156423 4.671939 5.293517 5.938727 44 H 11.138720 6.907503 4.774815 5.187907 7.120418 45 H 4.583627 6.828189 6.012227 7.076415 6.644650 46 H 4.597344 5.589878 4.283359 5.827663 3.960812 47 H 2.675813 8.947571 7.746786 9.088820 8.163840 48 H 2.675813 8.060005 6.517707 8.175782 6.188238 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980107 4.815736 0.000000 39 H 3.152682 4.691576 2.393511 0.000000 40 H 4.970432 6.179300 6.022924 4.948348 0.000000 41 H 4.520317 6.286941 4.733631 2.493933 4.298068 42 H 6.245970 7.042944 4.522045 5.254001 4.318959 43 H 6.830345 5.623614 6.644760 8.319435 9.355952 44 H 7.183443 8.308051 3.708325 4.557422 6.825423 45 H 7.949704 6.655124 7.500169 9.294541 11.201773 46 H 5.631664 5.100307 4.219318 5.944361 9.440609 47 H 9.706809 8.492879 8.836182 10.724673 13.291483 48 H 7.932232 7.349065 6.309642 8.009351 11.864009 41 42 43 44 45 41 H 0.000000 42 H 6.041836 0.000000 43 H 10.463838 7.606670 0.000000 44 H 5.539510 4.166573 9.360739 0.000000 45 H 11.637238 9.364763 2.295260 10.334992 0.000000 46 H 8.426145 7.827961 4.765974 7.323262 4.294927 47 H 13.175612 11.237154 4.714646 11.497338 2.454826 48 H 10.460102 10.014837 6.315958 8.904662 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9246070535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8824903442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3518. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1650 1490. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3518. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000003416 -0.000002316 2 9 0.000000383 -0.000002300 -0.000000409 3 9 -0.000000464 0.000001977 0.000000392 4 8 -0.000000392 0.000001741 0.000000446 5 7 0.000000132 -0.000000705 0.000003381 6 7 0.000000069 -0.000000414 -0.000001693 7 7 0.000000057 0.000000638 0.000004360 8 7 0.000000108 -0.000000754 0.000005528 9 7 -0.000000261 0.000001895 -0.000000637 10 6 -0.000000029 0.000000176 0.000000294 11 6 0.000000084 -0.000000444 -0.000001769 12 6 0.000000168 -0.000001231 0.000001448 13 6 -0.000000148 0.000000592 0.000000354 14 6 -0.000000312 0.000001168 -0.000003038 15 6 -0.000000002 -0.000001254 -0.000001793 16 6 0.000000334 -0.000000514 -0.000000101 17 6 -0.000000480 0.000002441 0.000000502 18 6 0.000000483 -0.000001427 -0.000001529 19 6 -0.000000196 -0.000000198 -0.000000136 20 6 -0.000000407 0.000002894 0.000000624 21 6 0.000000511 -0.000002010 0.000004170 22 6 0.000000498 -0.000003279 -0.000002299 23 6 -0.000000100 0.000001546 0.000000636 24 6 -0.000000004 -0.000000833 -0.000001586 25 6 0.000000165 0.000000638 0.000005485 26 6 0.000000196 -0.000001731 -0.000002067 27 6 -0.000000153 0.000000874 -0.000000726 28 6 0.000000192 -0.000001040 -0.000001967 29 6 -0.000000150 0.000001620 -0.000000506 30 6 -0.000000000 0.000000613 -0.000001079 31 6 -0.000000556 0.000001312 -0.000000611 32 1 0.000000212 -0.000001431 -0.000002146 33 1 0.000000275 -0.000001475 0.000001600 34 1 0.000000472 -0.000002561 0.000001084 35 1 -0.000000450 0.000002167 -0.000002713 36 1 -0.000000403 0.000001744 -0.000003065 37 1 -0.000000215 0.000000687 -0.000004440 38 1 -0.000000163 0.000001815 0.000001907 39 1 -0.000000551 0.000003425 0.000000830 40 1 0.000000248 -0.000001193 -0.000000165 41 1 -0.000000725 0.000004229 0.000000957 42 1 0.000000508 -0.000002870 0.000003765 43 1 0.000000711 -0.000004400 -0.000002346 44 1 -0.000000155 0.000001670 0.000006577 45 1 0.000000492 -0.000003105 -0.000002598 46 1 -0.000000297 0.000001690 -0.000000472 47 1 0.000000251 -0.000001876 -0.000002154 48 1 -0.000000522 0.000002910 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006577 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000109 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 85 DE= -1.09D-11 DEPred=-1.24D-11 R= 8.79D-01 Trust test= 8.79D-01 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00310 0.00333 0.00528 0.00635 Eigenvalues --- 0.00898 0.00958 0.01188 0.01458 0.01505 Eigenvalues --- 0.01741 0.01870 0.01967 0.02100 0.02109 Eigenvalues --- 0.02148 0.02162 0.02181 0.02197 0.02207 Eigenvalues --- 0.02211 0.02217 0.02235 0.02246 0.02255 Eigenvalues --- 0.02274 0.02282 0.02292 0.02321 0.02472 Eigenvalues --- 0.02516 0.02700 0.03073 0.03423 0.03953 Eigenvalues --- 0.04957 0.05243 0.05338 0.05573 0.05612 Eigenvalues --- 0.05701 0.06009 0.06453 0.06560 0.07067 Eigenvalues --- 0.07666 0.08326 0.08523 0.09310 0.12344 Eigenvalues --- 0.14494 0.15219 0.15455 0.15930 0.15969 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16032 0.16084 0.16169 0.16454 0.17096 Eigenvalues --- 0.17595 0.19597 0.20546 0.21967 0.22211 Eigenvalues --- 0.22843 0.23013 0.23273 0.23886 0.23990 Eigenvalues --- 0.24244 0.24713 0.24838 0.25007 0.25230 Eigenvalues --- 0.25530 0.25867 0.26311 0.26597 0.27427 Eigenvalues --- 0.28623 0.29317 0.29873 0.30434 0.32047 Eigenvalues --- 0.32555 0.32688 0.33909 0.34513 0.34526 Eigenvalues --- 0.34606 0.34658 0.34798 0.34998 0.35104 Eigenvalues --- 0.35433 0.35489 0.35556 0.35591 0.35653 Eigenvalues --- 0.35733 0.35815 0.36038 0.36064 0.36204 Eigenvalues --- 0.36602 0.40320 0.41461 0.42160 0.42621 Eigenvalues --- 0.42993 0.43553 0.44193 0.45910 0.46487 Eigenvalues --- 0.46571 0.46842 0.47506 0.47788 0.47892 Eigenvalues --- 0.47981 0.49295 0.49938 0.50288 0.51867 Eigenvalues --- 0.52479 0.53553 0.55287 0.56479 0.61285 Eigenvalues --- 0.64408 0.65704 1.28572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.37011971D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69912103D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91845 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 0.00000 -0.00001 -0.00001 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 -0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75744 0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35574 0.00000 0.00000 0.00002 0.00002 1.35576 D8 3.03744 -0.00000 0.00000 -0.00003 -0.00003 3.03742 D9 0.00982 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00002 -0.00002 -1.02796 D11 1.05842 -0.00000 0.00000 -0.00002 -0.00002 1.05840 D12 3.12155 -0.00000 0.00000 -0.00002 -0.00002 3.12152 D13 1.97339 -0.00000 0.00000 -0.00006 -0.00006 1.97333 D14 -2.22344 -0.00000 0.00000 -0.00006 -0.00006 -2.22350 D15 -0.16031 -0.00000 0.00000 -0.00006 -0.00006 -0.16037 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13214 D18 -3.02902 0.00000 0.00000 0.00003 0.00003 -3.02900 D19 0.11910 0.00000 0.00000 0.00004 0.00004 0.11914 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00001 0.00001 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00002 -0.00002 -0.92119 D31 1.25051 -0.00000 0.00000 -0.00002 -0.00002 1.25050 D32 -2.98702 0.00000 0.00000 -0.00002 -0.00002 -2.98704 D33 -2.99199 -0.00000 0.00000 -0.00002 -0.00002 -2.99200 D34 -0.82030 -0.00000 0.00000 -0.00002 -0.00002 -0.82031 D35 1.22536 -0.00000 0.00000 -0.00002 -0.00002 1.22534 D36 1.17485 -0.00000 0.00000 -0.00002 -0.00002 1.17483 D37 -2.93665 -0.00000 0.00000 -0.00002 -0.00002 -2.93666 D38 -0.89099 -0.00000 0.00000 -0.00002 -0.00002 -0.89101 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00001 -0.00001 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 0.00000 -0.00001 -0.00001 -3.07156 D49 0.06359 -0.00000 0.00000 -0.00001 -0.00001 0.06358 D50 1.14877 -0.00000 0.00000 -0.00001 -0.00001 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00001 -1.99929 D52 -0.96993 -0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16521 -0.00000 0.00000 -0.00001 -0.00001 2.16520 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07253 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12414 -0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22226 -0.00000 0.00000 -0.00001 -0.00001 -1.22227 D65 -2.17095 0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95997 -0.00000 0.00000 -0.00001 -0.00001 0.95997 D67 -0.10474 -0.00000 0.00000 0.00000 0.00000 -0.10474 D68 3.02618 -0.00000 0.00000 -0.00001 -0.00001 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13044 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92629 0.00000 0.00000 0.00004 0.00004 -2.92626 D90 0.21693 0.00000 0.00000 0.00003 0.00003 0.21696 D91 0.22997 0.00000 0.00000 0.00003 0.00003 0.23001 D92 -2.90999 -0.00000 0.00000 0.00003 0.00003 -2.90996 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-5.864966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763224 -1.701249 2.596214 2 9 0 -3.549690 -0.999958 1.766491 3 9 0 -6.991841 -0.956911 -1.399039 4 8 0 -0.814824 0.236530 -1.265595 5 7 0 -2.119249 2.019147 0.700695 6 7 0 1.555788 -1.052656 0.249865 7 7 0 -1.848953 2.725787 -0.421565 8 7 0 -3.658859 3.572129 0.623435 9 7 0 8.633204 0.990211 -1.670522 10 6 0 -1.514159 -0.222344 -0.134548 11 6 0 -0.878707 -1.580816 0.288869 12 6 0 -1.367244 0.817541 1.004071 13 6 0 -2.998761 -0.433023 -0.467689 14 6 0 -0.818961 -2.561848 -0.886487 15 6 0 0.489518 -1.408349 0.897843 16 6 0 -3.943042 -0.806167 0.487316 17 6 0 -3.470905 -0.247431 -1.767010 18 6 0 2.659051 -0.984241 1.074825 19 6 0 -5.286129 -0.988499 0.208115 20 6 0 -4.810057 -0.419748 -2.100289 21 6 0 -3.203886 2.529749 1.300481 22 6 0 2.417625 -1.300334 2.383230 23 6 0 -5.695380 -0.787379 -1.100690 24 6 0 3.954104 -0.573978 0.498416 25 6 0 -2.799312 3.644587 -0.422003 26 6 0 5.152298 -0.726646 1.207301 27 6 0 3.990539 -0.016962 -0.785793 28 6 0 6.357736 -0.323975 0.655535 29 6 0 5.190576 0.387211 -1.349132 30 6 0 6.379793 0.236074 -0.627274 31 6 0 7.625996 0.652859 -1.204351 32 1 0 -1.530183 -1.997592 1.061741 33 1 0 -0.313102 1.081643 1.107614 34 1 0 -1.735298 0.429401 1.952645 35 1 0 -0.160355 -2.178887 -1.666782 36 1 0 -1.815124 -2.714653 -1.308394 37 1 0 -0.436399 -3.527054 -0.546601 38 1 0 -1.012746 1.183327 -1.366061 39 1 0 -2.758107 0.033448 -2.532427 40 1 0 -5.983031 -1.275022 0.985232 41 1 0 -5.163952 -0.273242 -3.113418 42 1 0 -3.613263 2.120629 2.212694 43 1 0 3.102547 -1.307157 3.218087 44 1 0 -2.866917 4.390551 -1.200627 45 1 0 5.152810 -1.174312 2.194830 46 1 0 3.064252 0.097247 -1.336099 47 1 0 7.280743 -0.446973 1.210424 48 1 0 5.210231 0.820149 -2.342801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447637 0.000000 3 F 8.755405 4.676626 0.000000 4 O 4.599868 4.266373 6.292666 0.000000 5 N 5.073754 3.506719 6.083417 2.957287 0.000000 6 N 2.560114 5.326241 8.705746 3.094902 4.810937 7 N 5.960630 4.643412 6.400548 2.824573 1.353465 8 N 7.159273 4.714072 5.975900 4.773175 2.188178 9 N 9.348025 12.813927 15.748238 9.486687 11.058780 10 C 3.851063 2.891716 5.669527 1.406735 2.467396 11 C 2.834481 3.107236 6.372495 2.392318 3.829919 12 C 3.663075 2.940691 6.368651 2.407099 1.449622 13 C 5.014820 2.369915 4.133590 2.419615 2.855136 14 C 3.920860 4.115176 6.398670 2.823944 5.019503 15 C 1.745041 4.151691 7.839018 3.014531 4.311874 16 C 5.234268 1.352245 3.588347 3.734389 3.369592 17 C 6.251332 3.613604 3.610506 2.745979 3.613021 18 C 2.534341 6.247169 9.962955 4.362987 5.656188 19 C 6.542607 2.333213 2.343799 4.864678 4.395191 20 C 7.400057 4.108181 2.353821 4.133921 4.586302 21 C 5.942914 3.577091 5.813159 4.189417 1.340483 22 C 1.715557 6.006617 10.146997 5.111222 5.867972 23 C 7.497721 3.587464 1.341106 4.989530 4.889815 24 C 3.981609 7.622100 11.115786 5.148916 6.606877 25 C 7.097835 5.188870 6.301245 4.032951 2.089257 26 C 4.705625 8.724219 12.422808 6.530656 7.789186 27 C 4.968939 8.020941 11.039576 4.835905 6.609454 28 C 6.079612 9.992410 13.521578 7.446510 8.794971 29 C 6.287199 9.382090 12.256445 6.007871 7.765214 30 C 6.759433 10.288466 13.446912 7.222878 8.785019 31 C 8.190468 11.681339 14.707496 8.451303 10.023260 32 H 2.775273 2.360160 6.080146 3.304471 4.075726 33 H 3.334500 3.904189 7.419203 2.568670 2.075250 34 H 3.346111 2.317271 6.386462 3.352841 2.059633 35 H 4.387969 4.966370 6.945078 2.534467 5.202471 36 H 4.787570 3.924770 5.467749 3.116394 5.151485 37 H 3.827524 4.629167 7.092680 3.850288 5.928581 38 H 5.212914 4.584288 6.350691 0.972467 2.488860 39 H 6.458475 4.491684 4.493316 2.328617 3.847625 40 H 6.949021 2.570442 2.608378 5.836212 5.085403 41 H 8.352875 5.191095 2.597629 4.752814 5.391913 42 H 5.823013 3.152967 5.825003 4.845574 2.128031 43 H 2.452441 6.815700 11.105728 6.150786 6.683465 44 H 8.043876 6.190925 6.756458 4.633703 3.130111 45 H 4.439284 8.714780 12.667112 7.041141 8.081674 46 H 4.898204 7.387433 10.111391 3.882216 5.891597 47 H 6.780242 10.858789 14.518127 8.493295 9.731465 48 H 7.108248 9.845572 12.366859 6.148355 8.026316 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980024 2.254790 0.000000 9 N 7.612555 10.698025 12.768060 0.000000 10 C 3.203399 2.980930 4.424059 10.334334 0.000000 11 C 2.491434 4.471345 5.864642 10.046185 1.558373 12 C 3.551138 2.430202 3.603351 10.353367 1.548999 13 C 4.652176 3.361885 4.203276 11.780280 1.536038 14 C 3.034533 5.407044 6.926078 10.127944 2.553819 15 C 1.297430 4.929540 6.487641 8.869566 2.546990 16 C 5.509471 4.205469 4.389620 12.885852 2.574303 17 C 5.475748 3.644308 4.509833 12.167601 2.548415 18 C 1.379286 6.027072 7.802580 6.864830 4.411207 19 C 6.842345 5.099667 4.860024 14.184231 3.864217 20 C 6.815261 4.634722 4.967798 13.523829 3.842662 21 C 6.049125 2.199935 1.323611 12.300964 3.533907 22 C 2.314164 6.502324 7.985075 7.766139 4.791679 23 C 7.380637 5.253432 5.111295 14.449666 4.328430 24 C 2.458217 6.738716 8.669662 5.389337 5.515994 25 C 6.440683 1.321883 1.355364 11.802835 4.085022 26 C 3.736021 7.974335 9.821245 4.831786 6.818836 27 C 2.841348 6.461811 8.566259 4.832337 5.546891 28 C 4.873833 8.821051 10.747689 3.509327 7.912097 29 C 4.223943 7.475580 9.609747 3.509784 6.841071 30 C 5.069637 8.599608 10.652139 2.595178 7.922588 31 C 6.470777 9.730594 11.798767 1.159995 9.244073 32 H 3.327951 4.961060 5.978726 10.940139 2.140764 33 H 2.963733 2.720375 4.198933 9.368179 2.164691 34 H 3.990889 3.305023 3.917094 10.997621 2.197737 35 H 2.808395 5.334582 7.110473 9.347185 2.829946 36 H 4.068593 5.512350 6.830444 11.091650 2.771300 37 H 3.275029 6.411628 7.883631 10.194439 3.500352 38 H 3.769377 1.992612 4.082449 9.652686 1.934929 39 H 5.246948 3.539914 4.826291 11.463866 2.713423 40 H 7.577863 5.922512 5.387722 15.027263 4.725765 41 H 7.554738 5.218187 5.569224 13.929816 4.711396 42 H 6.375071 3.227743 2.152829 12.897021 3.924959 43 H 3.356722 7.350446 8.732483 7.730754 5.807836 44 H 7.161895 2.101101 2.150393 12.001495 4.923949 45 H 4.090997 8.430954 10.131313 5.633759 7.126059 46 H 2.472453 5.646697 7.817596 5.649995 4.744229 47 H 5.836492 9.802100 11.669303 3.492062 8.899984 48 H 4.856364 7.560073 9.748473 3.492509 7.154062 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528208 0.000000 14 C 1.532140 3.910894 3.075518 0.000000 15 C 1.507526 2.900592 3.870920 2.495298 0.000000 16 C 3.166956 3.088397 1.393893 3.837920 4.492076 17 C 3.567078 3.638467 1.394848 3.628313 4.912649 18 C 3.672787 4.411630 5.890163 4.293269 2.217671 19 C 4.447778 4.387823 2.448943 4.860984 5.831818 20 C 4.744646 4.798010 2.438515 4.689430 6.168600 21 C 4.829758 2.528392 3.456374 6.032832 5.414053 22 C 3.915459 4.551122 6.182006 4.770530 2.436316 23 C 5.075505 5.073317 2.792492 5.193657 6.529372 24 C 4.941022 5.523474 7.021079 5.352732 3.585955 25 C 5.612388 3.475154 4.082741 6.531261 6.171755 26 C 6.160045 6.703003 8.326558 6.588464 4.722500 27 C 5.225906 5.710153 7.008894 5.442231 4.126467 28 C 7.353924 7.816639 9.424306 7.674040 5.972483 29 C 6.587290 6.980527 8.277377 6.710107 5.511160 30 C 7.538318 7.938260 9.403745 7.727718 6.302812 31 C 8.919024 9.261890 10.705478 9.041719 7.719917 32 H 1.093368 2.820434 2.635100 2.149375 2.110275 33 H 2.842349 1.091644 3.462450 4.184180 2.624550 34 H 2.746429 1.088995 2.863238 4.224679 3.072416 35 H 2.167554 4.191494 3.541527 1.090542 2.755607 36 H 2.171108 4.245526 2.704370 1.092563 3.447504 37 H 2.163675 4.706014 4.018078 1.092474 2.726289 38 H 3.224476 2.424251 2.713653 3.780725 3.754842 39 H 3.754691 3.880221 2.130412 3.633864 4.938886 40 H 5.160674 5.068004 3.424297 5.641531 6.474512 41 H 5.625712 5.706007 3.422495 5.392206 7.024273 42 H 4.987945 2.864159 3.752760 6.272052 5.569141 43 H 4.950313 5.421738 7.181575 5.813777 3.495954 44 H 6.467519 4.458263 4.880722 7.254561 7.021144 45 H 6.338544 6.920729 8.607359 6.861620 4.845951 46 H 4.582941 5.062942 6.147800 4.727821 3.726469 47 H 8.289240 8.742383 10.415587 8.629887 6.866054 48 H 7.054466 7.380023 8.513168 7.064695 6.144356 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630574 6.796711 0.000000 19 C 1.383865 2.783045 7.992315 0.000000 20 C 2.756217 1.390718 8.135575 2.424634 0.000000 21 C 3.512253 4.146508 6.839085 4.231675 4.779598 22 C 6.655582 7.280651 1.367525 8.011004 8.550834 23 C 2.364911 2.384075 8.635284 1.385968 1.384971 24 C 7.900566 7.769785 1.475712 9.254081 9.142624 25 C 4.684463 4.172276 7.311653 5.295923 4.835138 26 C 9.124139 9.134321 2.510018 10.489410 10.501565 27 C 8.073745 7.529213 2.484027 9.380208 8.907336 28 C 10.313429 10.123081 3.780479 11.671391 11.503188 29 C 9.392533 8.694749 3.763652 10.680775 10.061217 30 C 10.435013 9.928194 4.269687 11.759728 11.305425 31 C 11.782747 11.147570 5.704848 13.092444 12.514336 32 H 2.751608 3.851143 4.310073 3.981718 4.821369 33 H 4.138244 4.472318 3.619757 5.461281 5.724284 34 H 2.923688 4.160080 4.698856 4.202646 5.157662 35 H 4.564342 3.834099 4.110066 5.586218 4.990214 36 H 3.375638 3.006514 5.356520 4.162606 3.855297 37 H 4.557275 4.631798 4.321659 5.525734 5.585533 38 H 3.997465 2.872346 4.913082 5.045459 4.186706 39 H 3.350802 1.082976 6.587379 3.865986 2.145374 40 H 2.151581 3.865431 8.647437 1.082440 3.409955 41 H 3.839261 2.163306 8.902038 3.399869 1.083115 42 H 3.413475 4.633143 7.090620 4.059987 5.146615 43 H 7.572874 8.317721 2.212360 8.918036 9.575068 44 H 5.568938 4.711313 8.037561 6.063936 5.265374 45 H 9.262055 9.535395 2.740323 10.627936 10.875484 46 H 7.296792 6.558412 2.673267 8.561093 7.928179 47 H 11.252789 11.158086 4.654792 12.618406 12.535910 48 H 9.717864 8.765466 4.630822 10.952259 10.099621 21 22 23 24 25 21 C 0.000000 22 C 6.887907 0.000000 23 C 4.793381 8.844301 0.000000 24 C 7.843039 2.537889 9.783415 0.000000 25 C 2.091290 7.716088 5.337617 8.015741 0.000000 26 C 8.968757 3.031562 11.090655 1.400534 9.219025 27 C 7.911891 3.763484 9.721611 1.400282 7.722782 28 C 9.999215 4.411653 12.189202 2.421700 10.038032 29 C 9.059686 4.946473 10.951960 2.422021 8.678040 30 C 10.041120 5.207923 12.127711 2.794160 9.793675 31 C 11.273120 6.619126 13.399406 4.229343 10.874261 32 H 4.832711 4.221100 4.846606 5.693980 5.970458 33 H 3.238957 3.841598 6.110546 4.617494 3.884540 34 H 2.644529 4.519309 5.146422 5.957419 4.136243 35 H 6.343421 4.880618 5.735264 4.918597 6.513557 36 H 6.019855 5.791765 4.337501 6.413349 6.495711 37 H 6.910540 4.656999 5.955645 5.393444 7.551909 38 H 3.704645 5.656253 5.087353 5.588739 3.184473 39 H 4.595805 7.261602 3.369154 7.389774 4.182812 40 H 4.722215 8.516223 2.161390 9.973721 6.026519 41 H 5.584006 9.420635 2.144255 9.811970 5.308919 42 H 1.080325 6.935682 4.875472 8.213690 3.150649 43 H 7.626937 1.079885 9.814557 2.942671 8.520679 44 H 3.135550 8.553162 5.900945 8.605790 1.080411 45 H 9.184460 2.744561 11.344311 2.162202 9.659495 46 H 7.222062 4.025514 8.807334 2.146585 6.913797 47 H 10.899378 5.074803 13.184722 3.404352 11.000600 48 H 9.327036 5.884766 11.093211 3.404991 8.707451 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720269 2.453949 2.454139 1.435183 32 H 6.803826 6.149361 8.073738 7.527828 8.391052 33 H 5.757642 4.828379 6.832291 6.066985 6.965606 34 H 7.023600 6.362663 8.230872 7.672760 8.517515 35 H 6.212379 4.762350 7.163754 5.942914 7.048840 36 H 7.669802 6.423112 8.738878 7.661792 8.736554 37 H 6.492457 5.654709 7.606912 6.901332 7.786406 38 H 6.948235 5.177863 7.789918 6.254223 7.489508 39 H 8.782814 6.971190 9.663821 8.044060 9.336588 40 H 11.151036 10.207416 12.381749 11.535241 12.558782 41 H 11.193714 9.449245 12.122577 10.524503 11.819407 42 H 9.271077 8.448552 10.383720 9.653960 10.558321 43 H 2.929460 4.299325 4.257884 5.300023 5.282869 44 H 9.812830 8.162289 10.524557 8.998443 10.153327 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871830 2.146043 3.393304 47 H 2.146743 3.872369 1.083962 3.408224 2.157638 48 H 3.872874 2.147715 3.408197 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279995 3.311356 0.000000 34 H 9.881821 2.593468 1.778240 0.000000 35 H 8.298186 3.058453 4.283885 4.731159 0.000000 36 H 10.024256 2.492571 4.743947 4.530544 1.775879 37 H 9.105302 2.474345 4.898135 4.856635 1.774419 38 H 8.656525 4.034874 2.572725 3.479123 3.481593 39 H 10.486994 4.307083 4.508511 4.617228 3.520239 40 H 13.918212 4.511743 6.141413 4.678054 6.461711 41 H 12.964759 5.797381 6.571422 6.157465 5.546190 42 H 11.838560 4.756433 3.632046 2.540597 6.742311 43 H 6.622780 5.156424 4.671950 5.293554 5.938720 44 H 11.138742 6.907498 4.774811 5.187909 7.120414 45 H 4.583627 6.828182 6.012284 7.076481 6.644618 46 H 4.597344 5.589885 4.283374 5.827679 3.960837 47 H 2.675812 8.947566 7.746852 9.088890 8.163810 48 H 2.675813 8.060009 6.517741 8.175813 6.188248 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980123 4.815743 0.000000 39 H 3.152703 4.691589 2.393515 0.000000 40 H 4.970383 6.179263 6.022938 4.948348 0.000000 41 H 4.520316 6.286940 4.733641 2.493933 4.298068 42 H 6.245904 7.042904 4.522025 5.253931 4.318901 43 H 6.830342 5.623607 6.644740 8.319429 9.355983 44 H 7.183440 8.308046 3.708316 4.557398 6.825457 45 H 7.949675 6.655081 7.500166 9.294528 11.201796 46 H 5.631684 5.100336 4.219288 5.944337 9.440606 47 H 9.706782 8.492840 8.836183 10.724657 13.291505 48 H 7.932240 7.349078 6.309625 8.009324 11.864007 41 42 43 44 45 41 H 0.000000 42 H 6.041748 0.000000 43 H 10.463841 7.606750 0.000000 44 H 5.539504 4.166574 9.360738 0.000000 45 H 11.637226 9.364881 2.295274 10.335030 0.000000 46 H 8.426119 7.827977 4.765966 7.323222 4.294926 47 H 13.175593 11.237282 4.714653 11.497383 2.454827 48 H 10.460069 10.014881 6.315951 8.904642 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478157 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242095332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820927488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000002 -0.000001 -0.000004 Rot= 1.000000 0.000002 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 -0.000003436 -0.000002419 2 9 0.000000397 -0.000002275 -0.000000175 3 9 -0.000000518 0.000002032 0.000000379 4 8 -0.000000471 0.000001829 0.000000721 5 7 -0.000000581 -0.000001000 0.000003045 6 7 -0.000000298 -0.000000673 -0.000001210 7 7 -0.000000038 0.000000316 0.000003884 8 7 0.000000677 -0.000001048 0.000005530 9 7 -0.000000883 0.000001754 -0.000000313 10 6 -0.000000007 0.000000014 0.000000402 11 6 -0.000000004 -0.000000132 -0.000001870 12 6 0.000000567 -0.000001440 0.000001183 13 6 -0.000000241 0.000000733 0.000000290 14 6 -0.000000266 0.000001126 -0.000003123 15 6 0.000000531 -0.000001138 -0.000002067 16 6 0.000000673 -0.000000390 -0.000000118 17 6 -0.000000460 0.000002562 0.000000526 18 6 0.000000367 -0.000001304 -0.000001620 19 6 -0.000000570 -0.000000153 -0.000000465 20 6 -0.000000392 0.000002832 0.000000655 21 6 0.000000726 -0.000001509 0.000004464 22 6 0.000000615 -0.000003397 -0.000002215 23 6 0.000000061 0.000001500 0.000000826 24 6 0.000000176 -0.000000954 -0.000001646 25 6 0.000000040 0.000000770 0.000005797 26 6 0.000000218 -0.000001619 -0.000002325 27 6 -0.000000207 0.000000929 -0.000000756 28 6 -0.000000263 -0.000001119 -0.000001845 29 6 -0.000000286 0.000001425 -0.000000331 30 6 -0.000000264 0.000000582 -0.000000925 31 6 0.000000693 0.000001666 -0.000001238 32 1 0.000000169 -0.000001511 -0.000002004 33 1 0.000000350 -0.000001423 0.000001672 34 1 0.000000321 -0.000002556 0.000001053 35 1 -0.000000464 0.000002173 -0.000002657 36 1 -0.000000397 0.000001680 -0.000003091 37 1 -0.000000148 0.000000669 -0.000004531 38 1 -0.000000174 0.000001882 0.000001899 39 1 -0.000000593 0.000003365 0.000000802 40 1 0.000000313 -0.000001158 -0.000000136 41 1 -0.000000715 0.000004230 0.000000982 42 1 0.000000387 -0.000002823 0.000003756 43 1 0.000000765 -0.000004313 -0.000002332 44 1 -0.000000219 0.000001634 0.000006599 45 1 0.000000470 -0.000003115 -0.000002416 46 1 -0.000000324 0.000001623 -0.000000489 47 1 0.000000343 -0.000001800 -0.000002103 48 1 -0.000000478 0.000002961 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006599 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000615 RMS 0.000000121 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 86 DE= -1.68D-11 DEPred=-5.86D-11 R= 2.87D-01 Trust test= 2.87D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00314 0.00371 0.00520 0.00605 Eigenvalues --- 0.00884 0.00970 0.01193 0.01464 0.01499 Eigenvalues --- 0.01740 0.01872 0.01969 0.02099 0.02105 Eigenvalues --- 0.02148 0.02162 0.02178 0.02196 0.02207 Eigenvalues --- 0.02213 0.02218 0.02233 0.02247 0.02256 Eigenvalues --- 0.02272 0.02282 0.02291 0.02320 0.02472 Eigenvalues --- 0.02515 0.02697 0.02990 0.03391 0.03957 Eigenvalues --- 0.04959 0.05248 0.05315 0.05565 0.05612 Eigenvalues --- 0.05703 0.06010 0.06459 0.06546 0.06970 Eigenvalues --- 0.07722 0.08311 0.08528 0.09316 0.12322 Eigenvalues --- 0.14647 0.15257 0.15501 0.15949 0.15979 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16009 Eigenvalues --- 0.16035 0.16097 0.16183 0.16448 0.17102 Eigenvalues --- 0.17543 0.19589 0.20305 0.21998 0.22210 Eigenvalues --- 0.22885 0.23043 0.23335 0.23939 0.24068 Eigenvalues --- 0.24244 0.24767 0.24849 0.25013 0.25224 Eigenvalues --- 0.25620 0.25859 0.26402 0.26670 0.27411 Eigenvalues --- 0.28636 0.29267 0.29870 0.30785 0.32043 Eigenvalues --- 0.32623 0.32915 0.33824 0.34517 0.34526 Eigenvalues --- 0.34613 0.34671 0.34786 0.34963 0.35128 Eigenvalues --- 0.35460 0.35489 0.35567 0.35606 0.35657 Eigenvalues --- 0.35740 0.35824 0.36050 0.36069 0.36217 Eigenvalues --- 0.36557 0.40535 0.41532 0.42184 0.42661 Eigenvalues --- 0.43046 0.43539 0.44336 0.46056 0.46419 Eigenvalues --- 0.46601 0.46841 0.47568 0.47816 0.47949 Eigenvalues --- 0.48014 0.49362 0.49978 0.50307 0.52004 Eigenvalues --- 0.52501 0.53565 0.55324 0.56495 0.61245 Eigenvalues --- 0.64452 0.65545 1.28921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.74246695D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50993 0.49007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91845 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 -0.00001 0.00001 0.00001 -2.84317 D6 -0.75743 0.00000 -0.00001 0.00001 0.00001 -0.75742 D7 1.35576 -0.00000 -0.00001 0.00001 0.00000 1.35576 D8 3.03742 0.00000 0.00001 0.00000 0.00002 3.03743 D9 0.00983 0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 0.00000 0.00001 -0.00001 0.00000 -1.02795 D11 1.05840 0.00000 0.00001 -0.00001 0.00001 1.05840 D12 3.12152 0.00000 0.00001 -0.00001 0.00001 3.12153 D13 1.97333 0.00000 0.00003 -0.00000 0.00003 1.97336 D14 -2.22350 0.00000 0.00003 0.00000 0.00003 -2.22347 D15 -0.16037 0.00000 0.00003 -0.00000 0.00003 -0.16035 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01600 D17 3.13214 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02900 -0.00000 -0.00001 -0.00000 -0.00002 -3.02901 D19 0.11914 -0.00000 -0.00002 -0.00001 -0.00002 0.11912 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13411 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00001 -0.00001 0.00000 -0.92119 D31 1.25050 0.00000 0.00001 -0.00001 0.00000 1.25050 D32 -2.98704 -0.00000 0.00001 -0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00001 -0.00001 0.00000 -2.99200 D34 -0.82031 0.00000 0.00001 -0.00001 0.00000 -0.82031 D35 1.22534 0.00000 0.00001 -0.00001 0.00000 1.22534 D36 1.17483 0.00000 0.00001 -0.00001 0.00000 1.17484 D37 -2.93666 0.00000 0.00001 -0.00000 0.00000 -2.93666 D38 -0.89101 0.00000 0.00001 -0.00000 0.00000 -0.89101 D39 1.23015 -0.00000 0.00000 -0.00001 -0.00000 1.23014 D40 -0.85400 0.00000 0.00000 -0.00001 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00001 -0.00001 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97219 D47 1.20381 0.00000 0.00000 -0.00001 -0.00000 1.20380 D48 -3.07156 0.00000 0.00001 -0.00001 -0.00000 -3.07156 D49 0.06358 0.00000 0.00000 -0.00001 -0.00000 0.06358 D50 1.14876 -0.00000 0.00001 -0.00001 -0.00000 1.14875 D51 -1.99929 -0.00000 0.00000 -0.00001 -0.00000 -1.99929 D52 -0.96994 -0.00000 0.00000 -0.00001 -0.00000 -0.96994 D53 2.16520 -0.00000 0.00000 -0.00001 -0.00000 2.16520 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00001 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00001 -3.07150 D57 -1.07253 0.00000 -0.00000 -0.00000 -0.00001 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00001 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00001 1.02059 D60 -3.12414 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 D64 -1.22227 -0.00000 0.00000 -0.00001 -0.00000 -1.22227 D65 -2.17095 -0.00000 -0.00000 -0.00000 -0.00001 -2.17095 D66 0.95997 0.00000 0.00000 -0.00001 -0.00000 0.95996 D67 -0.10474 -0.00000 -0.00000 -0.00001 -0.00001 -0.10475 D68 3.02617 0.00000 0.00000 -0.00001 -0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92626 -0.00000 -0.00002 -0.00001 -0.00003 -2.92628 D90 0.21696 -0.00000 -0.00002 -0.00001 -0.00002 0.21694 D91 0.23001 -0.00000 -0.00002 -0.00001 -0.00003 0.22998 D92 -2.90996 -0.00000 -0.00002 -0.00001 -0.00003 -2.90999 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.636949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763219 -1.701252 2.596207 2 9 0 -3.549686 -0.999974 1.766488 3 9 0 -6.991847 -0.956910 -1.399031 4 8 0 -0.814829 0.236531 -1.265600 5 7 0 -2.119252 2.019141 0.700693 6 7 0 1.555789 -1.052659 0.249861 7 7 0 -1.848960 2.725780 -0.421569 8 7 0 -3.658839 3.572147 0.623455 9 7 0 8.633207 0.990210 -1.670517 10 6 0 -1.514161 -0.222347 -0.134553 11 6 0 -0.878707 -1.580820 0.288859 12 6 0 -1.367247 0.817536 1.004067 13 6 0 -2.998764 -0.433026 -0.467691 14 6 0 -0.818959 -2.561847 -0.886500 15 6 0 0.489518 -1.408352 0.897835 16 6 0 -3.943041 -0.806175 0.487315 17 6 0 -3.470912 -0.247426 -1.767009 18 6 0 2.659050 -0.984241 1.074824 19 6 0 -5.286130 -0.988507 0.208118 20 6 0 -4.810065 -0.419742 -2.100284 21 6 0 -3.203872 2.529760 1.300495 22 6 0 2.417620 -1.300336 2.383227 23 6 0 -5.695384 -0.787380 -1.100684 24 6 0 3.954104 -0.573979 0.498417 25 6 0 -2.799304 3.644594 -0.421993 26 6 0 5.152293 -0.726615 1.207316 27 6 0 3.990544 -0.016992 -0.785806 28 6 0 6.357731 -0.323945 0.655551 29 6 0 5.190583 0.387180 -1.349143 30 6 0 6.379795 0.236073 -0.627271 31 6 0 7.625999 0.652859 -1.204347 32 1 0 -1.530181 -1.997600 1.061730 33 1 0 -0.313105 1.081638 1.107613 34 1 0 -1.735303 0.429394 1.952640 35 1 0 -0.160357 -2.178879 -1.666796 36 1 0 -1.815122 -2.714656 -1.308406 37 1 0 -0.436390 -3.527052 -0.546620 38 1 0 -1.012749 1.183329 -1.366061 39 1 0 -2.758117 0.033459 -2.532427 40 1 0 -5.983028 -1.275034 0.985236 41 1 0 -5.163964 -0.273229 -3.113412 42 1 0 -3.613246 2.120644 2.212711 43 1 0 3.102541 -1.307159 3.218087 44 1 0 -2.866910 4.390560 -1.200616 45 1 0 5.152801 -1.174256 2.194857 46 1 0 3.064262 0.097194 -1.336123 47 1 0 7.280735 -0.446919 1.210453 48 1 0 5.210243 0.820095 -2.342822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447626 0.000000 3 F 8.755400 4.676627 0.000000 4 O 4.599869 4.266373 6.292666 0.000000 5 N 5.073750 3.506724 6.083412 2.957284 0.000000 6 N 2.560113 5.326237 8.705750 3.094909 4.810938 7 N 5.960626 4.643415 6.400541 2.824567 1.353465 8 N 7.159265 4.714098 5.975930 4.773181 2.188177 9 N 9.348027 12.813926 15.748247 9.486695 11.058784 10 C 3.851061 2.891715 5.669526 1.406735 2.467395 11 C 2.834480 3.107233 6.372497 2.392319 3.829919 12 C 3.663071 2.940691 6.368647 2.407098 1.449622 13 C 5.014816 2.369915 4.133590 2.419614 2.855134 14 C 3.920863 4.115175 6.398676 2.823942 5.019502 15 C 1.745042 4.151686 7.839018 3.014534 4.311873 16 C 5.234259 1.352246 3.588348 3.734388 3.369592 17 C 6.251331 3.613604 3.610506 2.745979 3.613014 18 C 2.534341 6.247163 9.962957 4.362993 5.656187 19 C 6.542599 2.333214 2.343800 4.864678 4.395190 20 C 7.400054 4.108181 2.353821 4.133921 4.586295 21 C 5.942907 3.577115 5.813180 4.189423 1.340483 22 C 1.715558 6.006607 10.146995 5.111226 5.867969 23 C 7.497715 3.587463 1.341107 4.989530 4.889810 24 C 3.981609 7.622095 11.115789 5.148922 6.606878 25 C 7.097829 5.188886 6.301258 4.032953 2.089257 26 C 4.705625 8.724210 12.422810 6.530660 7.789173 27 C 4.968940 8.020943 11.039584 4.835917 6.609473 28 C 6.079612 9.992402 13.521582 7.446514 8.794960 29 C 6.287200 9.382092 12.256454 6.007883 7.765231 30 C 6.759435 10.288464 13.446919 7.222886 8.785022 31 C 8.190470 11.681338 14.707504 8.451311 10.023264 32 H 2.775271 2.360157 6.080146 3.304472 4.075729 33 H 3.334496 3.904188 7.419201 2.568672 2.075250 34 H 3.346108 2.317268 6.386454 3.352840 2.059632 35 H 4.387974 4.966367 6.945082 2.534461 5.202465 36 H 4.787571 3.924770 5.467757 3.116395 5.151486 37 H 3.827528 4.629169 7.092690 3.850286 5.928581 38 H 5.212911 4.584291 6.350694 0.972467 2.488856 39 H 6.458476 4.491685 4.493316 2.328616 3.847616 40 H 6.949010 2.570441 2.608380 5.836212 5.085403 41 H 8.352874 5.191095 2.597628 4.752814 5.391904 42 H 5.823006 3.153000 5.825029 4.845582 2.128032 43 H 2.452441 6.815689 11.105724 6.150790 6.683462 44 H 8.043871 6.190940 6.756472 4.633704 3.130110 45 H 4.439283 8.714767 12.667113 7.041143 8.081650 46 H 4.898206 7.387441 10.111401 3.882234 5.891631 47 H 6.780241 10.858778 14.518129 8.493297 9.731447 48 H 7.108250 9.845579 12.366870 6.148369 8.026343 6 7 8 9 10 6 N 0.000000 7 N 5.130276 0.000000 8 N 6.980024 2.254789 0.000000 9 N 7.612556 10.698032 12.768050 0.000000 10 C 3.203402 2.980927 4.424071 10.334339 0.000000 11 C 2.491434 4.471342 5.864653 10.046186 1.558374 12 C 3.551139 2.430202 3.603351 10.353371 1.548998 13 C 4.652179 3.361880 4.203297 11.780285 1.536037 14 C 3.034533 5.407038 6.926093 10.127943 2.553819 15 C 1.297429 4.929539 6.487643 8.869566 2.546991 16 C 5.509470 4.205467 4.389647 12.885854 2.574302 17 C 5.475755 3.644296 4.509853 12.167611 2.548415 18 C 1.379286 6.027072 7.802572 6.864831 4.411209 19 C 6.842347 5.099664 4.860055 14.184235 3.864217 20 C 6.815267 4.634711 4.967822 13.523839 3.842662 21 C 6.049126 2.199935 1.323611 12.300958 3.533918 22 C 2.314163 6.502322 7.985064 7.766141 4.791679 23 C 7.380640 5.253425 5.111325 14.449673 4.328429 24 C 2.458217 6.738718 8.669653 5.389338 5.515996 25 C 6.440684 1.321883 1.355364 11.802834 4.085028 26 C 3.736023 7.974324 9.821217 4.831787 6.818835 27 C 2.841346 6.461832 8.566271 4.832337 5.546899 28 C 4.873834 8.821042 10.747662 3.509328 7.912097 29 C 4.223941 7.475601 9.609757 3.509784 6.841078 30 C 5.069638 8.599614 10.652130 2.595178 7.922592 31 C 6.470778 9.730600 11.798757 1.159995 9.244078 32 H 3.327951 4.961060 5.978741 10.940139 2.140764 33 H 2.963735 2.720377 4.198926 9.368183 2.164692 34 H 3.990892 3.305023 3.917093 10.997626 2.197735 35 H 2.808399 5.334571 7.110480 9.347187 2.829942 36 H 4.068595 5.512347 6.830466 11.091651 2.771302 37 H 3.275024 6.411623 7.883646 10.194429 3.500352 38 H 3.769380 1.992604 4.082453 9.652691 1.934930 39 H 5.246957 3.539899 4.826304 11.463879 2.713423 40 H 7.577861 5.922511 5.387754 15.027264 4.725764 41 H 7.554746 5.218174 5.569245 13.929830 4.711396 42 H 6.375072 3.227743 2.152829 12.897013 3.924973 43 H 3.356721 7.350445 8.732467 7.730758 5.807835 44 H 7.161897 2.101101 2.150393 12.001494 4.923955 45 H 4.091002 8.430932 10.131270 5.633759 7.126055 46 H 2.472448 5.646736 7.817630 5.649995 4.744243 47 H 5.836494 9.802083 11.669264 3.492063 8.899981 48 H 4.856361 7.560105 9.748497 3.492509 7.154072 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528205 0.000000 14 C 1.532141 3.910894 3.075520 0.000000 15 C 1.507526 2.900592 3.870921 2.495299 0.000000 16 C 3.166955 3.088395 1.393893 3.837921 4.492073 17 C 3.567081 3.638463 1.394848 3.628319 4.912652 18 C 3.672788 4.411629 5.890165 4.293271 2.217671 19 C 4.447778 4.387820 2.448943 4.860988 5.831817 20 C 4.744648 4.798005 2.438514 4.689436 6.168602 21 C 4.829768 2.528393 3.456393 6.032845 5.414054 22 C 3.915460 4.551119 6.182004 4.770532 2.436317 23 C 5.075506 5.073313 2.792492 5.193662 6.529372 24 C 4.941022 5.523474 7.021082 5.352732 3.585954 25 C 5.612393 3.475154 4.082752 6.531267 6.171755 26 C 6.160048 6.702993 8.326558 6.588474 4.722501 27 C 5.225904 5.710167 7.008902 5.442219 4.126465 28 C 7.353926 7.816631 9.424307 7.674048 5.972484 29 C 6.587288 6.980540 8.277385 6.710097 5.511158 30 C 7.538319 7.938263 9.403750 7.727717 6.302813 31 C 8.919025 9.261894 10.705484 9.041719 7.719917 32 H 1.093368 2.820436 2.635100 2.149375 2.110274 33 H 2.842349 1.091645 3.462449 4.184180 2.624549 34 H 2.746430 1.088995 2.863233 4.224680 3.072417 35 H 2.167554 4.191490 3.541526 1.090542 2.755610 36 H 2.171109 4.245527 2.704375 1.092563 3.447505 37 H 2.163675 4.706014 4.018082 1.092474 2.726288 38 H 3.224476 2.424248 2.713656 3.780724 3.754842 39 H 3.754695 3.880217 2.130412 3.633871 4.938891 40 H 5.160672 5.068001 3.424296 5.641532 6.474508 41 H 5.625715 5.706002 3.422495 5.392214 7.024277 42 H 4.987960 2.864162 3.752782 6.272071 5.569145 43 H 4.950313 5.421735 7.181572 5.813780 3.495954 44 H 6.467524 4.458264 4.880732 7.254566 7.021145 45 H 6.338550 6.920711 8.607357 6.861639 4.845955 46 H 4.582936 5.062969 6.147812 4.727797 3.726466 47 H 8.289243 8.742370 10.415586 8.629900 6.866055 48 H 7.054463 7.380043 8.513179 7.064678 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796716 0.000000 19 C 1.383866 2.783046 7.992314 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512277 4.146523 6.839078 4.231700 4.779614 22 C 6.655576 7.280653 1.367525 8.010999 8.550834 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900565 7.769791 1.475712 9.254081 9.142631 25 C 4.684477 4.172283 7.311649 5.295939 4.835148 26 C 9.124135 9.134326 2.510017 10.489407 10.501570 27 C 8.073749 7.529223 2.484027 9.380214 8.907345 28 C 10.313426 10.123087 3.780479 11.671390 11.503194 29 C 9.392538 8.694760 3.763652 10.680782 10.061228 30 C 10.435014 9.928203 4.269688 11.759731 11.305434 31 C 11.782749 11.147580 5.704849 13.092449 12.514347 32 H 2.751606 3.851145 4.310072 3.981718 4.821370 33 H 4.138242 4.472317 3.619756 5.461279 5.724282 34 H 2.923681 4.160074 4.698857 4.202639 5.157654 35 H 4.564341 3.834101 4.110072 5.586218 4.990216 36 H 3.375641 3.006524 5.356522 4.162611 3.855307 37 H 4.557279 4.631806 4.321656 5.525742 5.585543 38 H 3.997467 2.872348 4.913083 5.045463 4.186709 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865431 8.647433 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413506 4.633162 7.090613 4.060019 5.146636 43 H 7.572867 8.317722 2.212360 8.918029 9.575067 44 H 5.568952 4.711320 8.037558 6.063952 5.265384 45 H 9.262048 9.535399 2.740324 10.627931 10.875488 46 H 7.296801 6.558425 2.673268 8.561102 7.928190 47 H 11.252783 11.158091 4.654791 12.618402 12.535915 48 H 9.717872 8.765478 4.630822 10.952268 10.099633 21 22 23 24 25 21 C 0.000000 22 C 6.887897 0.000000 23 C 4.793402 8.844298 0.000000 24 C 7.843031 2.537890 9.783419 0.000000 25 C 2.091291 7.716081 5.337630 8.015737 0.000000 26 C 8.968732 3.031560 11.090656 1.400533 9.219004 27 C 7.911904 3.763486 9.721618 1.400282 7.722799 28 C 9.999192 4.411652 12.189205 2.421700 10.038013 29 C 9.059697 4.946476 10.951968 2.422021 8.678056 30 C 10.041113 5.207925 12.127717 2.794161 9.793673 31 C 11.273114 6.619129 13.399414 4.229344 10.874259 32 H 4.832726 4.221098 4.846606 5.693979 5.970466 33 H 3.238950 3.841595 6.110543 4.617495 3.884537 34 H 2.644528 4.519308 5.146413 5.957421 4.136242 35 H 6.343428 4.880625 5.735266 4.918601 6.513556 36 H 6.019874 5.791767 4.337508 6.413350 6.495722 37 H 6.910554 4.657000 5.955654 5.393438 7.551914 38 H 3.704648 5.656252 5.087356 5.588742 3.184474 39 H 4.595814 7.261606 3.369155 7.389783 4.182814 40 H 4.722240 8.516215 2.161390 9.973718 6.026536 41 H 5.584020 9.420638 2.144255 9.811978 5.308926 42 H 1.080325 6.935671 4.875499 8.213682 3.150650 43 H 7.626922 1.079885 9.814552 2.942672 8.520670 44 H 3.135550 8.553156 5.900959 8.605787 1.080411 45 H 9.184422 2.744557 11.344311 2.162202 9.659462 46 H 7.222094 4.025519 8.807344 2.146585 6.913834 47 H 10.899344 5.074800 13.184723 3.404352 11.000570 48 H 9.327059 5.884769 11.093222 3.404991 8.707481 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803827 6.149358 8.073739 7.527826 8.391051 33 H 5.757629 4.828397 6.832282 6.067001 6.965609 34 H 7.023592 6.362678 8.230866 7.672773 8.517519 35 H 6.212394 4.762340 7.163767 5.942906 7.048844 36 H 7.669813 6.423103 8.738887 7.661785 8.736556 37 H 6.492466 5.654686 7.606917 6.901310 7.786398 38 H 6.948230 5.177877 7.789914 6.254236 7.489513 39 H 8.782822 6.971202 9.663831 8.044073 9.336600 40 H 11.151029 10.207419 12.381744 11.535244 12.558782 41 H 11.193722 9.449256 12.122587 10.524516 11.819419 42 H 9.271051 8.448563 10.383696 9.653969 10.558313 43 H 2.929457 4.299330 4.257882 5.300028 5.282872 44 H 9.812809 8.162307 10.524538 8.998461 10.153326 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279999 3.311357 0.000000 34 H 9.881825 2.593471 1.778241 0.000000 35 H 8.298189 3.058453 4.283883 4.731158 0.000000 36 H 10.024258 2.492570 4.743949 4.530545 1.775879 37 H 9.105294 2.474347 4.898134 4.856639 1.774418 38 H 8.656530 4.034875 2.572724 3.479120 3.481588 39 H 10.487007 4.307086 4.508509 4.617222 3.520243 40 H 13.918213 4.511740 6.141409 4.678046 6.461710 41 H 12.964773 5.797383 6.571420 6.157457 5.546195 42 H 11.838552 4.756453 3.632039 2.540597 6.742323 43 H 6.622784 5.156423 4.671946 5.293553 5.938727 44 H 11.138741 6.907506 4.774809 5.187908 7.120413 45 H 4.583627 6.828186 6.012261 7.076464 6.644643 46 H 4.597344 5.589881 4.283408 5.827705 3.960811 47 H 2.675813 8.947568 7.746835 9.088878 8.163829 48 H 2.675812 8.060006 6.517766 8.175833 6.188230 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980127 4.815741 0.000000 39 H 3.152713 4.691597 2.393516 0.000000 40 H 4.970387 6.179269 6.022941 4.948349 0.000000 41 H 4.520327 6.286950 4.733644 2.493933 4.298068 42 H 6.245930 7.042925 4.522030 5.253944 4.318934 43 H 6.830343 5.623609 6.644739 8.319433 9.355972 44 H 7.183451 8.308051 3.708317 4.557399 6.825474 45 H 7.949694 6.655104 7.500157 9.294536 11.201787 46 H 5.631665 5.100298 4.219313 5.944350 9.440613 47 H 9.706796 8.492852 8.836176 10.724665 13.291497 48 H 7.932227 7.349046 6.309645 8.009338 11.864014 41 42 43 44 45 41 H 0.000000 42 H 6.041766 0.000000 43 H 10.463842 7.606734 0.000000 44 H 5.539511 4.166574 9.360730 0.000000 45 H 11.637234 9.364842 2.295263 10.334997 0.000000 46 H 8.426131 7.828007 4.765973 7.323261 4.294927 47 H 13.175603 11.237247 4.714649 11.497353 2.454826 48 H 10.460083 10.014902 6.315958 8.904675 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9236176563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815009402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3611. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000003472 -0.000002328 2 9 0.000000378 -0.000002244 -0.000000374 3 9 -0.000000258 0.000002020 0.000000509 4 8 -0.000000209 0.000001606 0.000000735 5 7 0.000000242 -0.000001083 0.000003310 6 7 0.000000081 -0.000000421 -0.000001586 7 7 0.000000071 0.000000716 0.000003987 8 7 0.000000443 -0.000000948 0.000005640 9 7 -0.000000333 0.000001956 -0.000000564 10 6 -0.000000004 0.000000144 0.000000062 11 6 -0.000000004 -0.000000363 -0.000001797 12 6 0.000000388 -0.000001380 0.000001569 13 6 -0.000000141 0.000000740 0.000000073 14 6 -0.000000253 0.000001160 -0.000003110 15 6 0.000000202 -0.000001220 -0.000001822 16 6 -0.000000013 -0.000000600 0.000000077 17 6 -0.000000324 0.000002401 0.000000682 18 6 0.000000077 -0.000001576 -0.000001863 19 6 0.000000181 -0.000000147 0.000000147 20 6 -0.000000527 0.000002852 0.000000709 21 6 0.000000176 -0.000001389 0.000004217 22 6 0.000000542 -0.000003248 -0.000002112 23 6 -0.000000400 0.000001601 0.000000189 24 6 0.000000136 -0.000000798 -0.000001566 25 6 -0.000000193 0.000000656 0.000005672 26 6 0.000000349 -0.000001784 -0.000002046 27 6 -0.000000149 0.000000970 -0.000000915 28 6 0.000000116 -0.000001059 -0.000001872 29 6 -0.000000250 0.000001574 -0.000000450 30 6 -0.000000058 0.000000659 -0.000001072 31 6 -0.000000395 0.000001261 -0.000000708 32 1 0.000000190 -0.000001380 -0.000002159 33 1 0.000000336 -0.000001484 0.000001635 34 1 0.000000436 -0.000002563 0.000001086 35 1 -0.000000428 0.000002181 -0.000002722 36 1 -0.000000353 0.000001739 -0.000003047 37 1 -0.000000209 0.000000706 -0.000004450 38 1 -0.000000330 0.000001793 0.000001909 39 1 -0.000000591 0.000003367 0.000000787 40 1 0.000000171 -0.000001162 -0.000000199 41 1 -0.000000718 0.000004217 0.000000944 42 1 0.000000584 -0.000002869 0.000003715 43 1 0.000000720 -0.000004349 -0.000002313 44 1 -0.000000132 0.000001589 0.000006592 45 1 0.000000471 -0.000003120 -0.000002596 46 1 -0.000000310 0.000001661 -0.000000433 47 1 0.000000269 -0.000001863 -0.000002160 48 1 -0.000000518 0.000002951 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006592 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000056 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 87 DE= 2.36D-11 DEPred=-3.64D-11 R=-6.50D-01 Trust test=-6.50D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00142 0.00319 0.00357 0.00500 0.00606 Eigenvalues --- 0.00885 0.00973 0.01199 0.01467 0.01502 Eigenvalues --- 0.01742 0.01875 0.01965 0.02099 0.02105 Eigenvalues --- 0.02148 0.02161 0.02182 0.02197 0.02207 Eigenvalues --- 0.02213 0.02219 0.02233 0.02247 0.02255 Eigenvalues --- 0.02273 0.02283 0.02290 0.02322 0.02474 Eigenvalues --- 0.02515 0.02697 0.02989 0.03462 0.03953 Eigenvalues --- 0.04953 0.05249 0.05383 0.05583 0.05612 Eigenvalues --- 0.05712 0.06033 0.06463 0.06572 0.06993 Eigenvalues --- 0.07694 0.08348 0.08573 0.09321 0.12333 Eigenvalues --- 0.14638 0.15193 0.15515 0.15948 0.15971 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16010 Eigenvalues --- 0.16036 0.16095 0.16186 0.16449 0.17099 Eigenvalues --- 0.17520 0.19625 0.20677 0.21986 0.22262 Eigenvalues --- 0.22878 0.23118 0.23354 0.23918 0.24058 Eigenvalues --- 0.24266 0.24779 0.24840 0.25020 0.25215 Eigenvalues --- 0.25627 0.25870 0.26384 0.26620 0.27488 Eigenvalues --- 0.28646 0.29361 0.29917 0.30737 0.32042 Eigenvalues --- 0.32717 0.32885 0.34100 0.34519 0.34525 Eigenvalues --- 0.34617 0.34666 0.34799 0.35017 0.35119 Eigenvalues --- 0.35480 0.35491 0.35562 0.35620 0.35661 Eigenvalues --- 0.35746 0.35817 0.36042 0.36066 0.36242 Eigenvalues --- 0.36578 0.40416 0.41535 0.42164 0.42650 Eigenvalues --- 0.43050 0.43536 0.44363 0.46038 0.46509 Eigenvalues --- 0.46607 0.46830 0.47581 0.47799 0.47959 Eigenvalues --- 0.48029 0.49424 0.50099 0.50289 0.52095 Eigenvalues --- 0.52513 0.53563 0.55314 0.56545 0.61314 Eigenvalues --- 0.64438 0.65799 1.28759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.74426556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54330 0.45670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84317 -0.00000 -0.00000 -0.00001 -0.00001 -2.84318 D6 -0.75742 0.00000 -0.00000 -0.00001 -0.00001 -0.75743 D7 1.35576 -0.00000 -0.00000 -0.00001 -0.00001 1.35575 D8 3.03743 -0.00000 -0.00001 0.00001 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 -0.00000 -0.00000 0.00001 0.00001 -1.02795 D11 1.05840 -0.00000 -0.00000 0.00001 0.00001 1.05841 D12 3.12153 0.00000 -0.00000 0.00001 0.00001 3.12153 D13 1.97336 -0.00000 -0.00001 0.00003 0.00001 1.97337 D14 -2.22347 -0.00000 -0.00001 0.00003 0.00001 -2.22346 D15 -0.16035 0.00000 -0.00001 0.00003 0.00001 -0.16033 D16 -0.01600 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 0.00000 0.00001 -0.00001 -0.00000 -3.02902 D19 0.11912 0.00000 0.00001 -0.00002 -0.00001 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 -0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 -0.00000 0.00001 0.00001 -0.92118 D31 1.25050 -0.00000 -0.00000 0.00001 0.00001 1.25051 D32 -2.98703 0.00000 -0.00000 0.00001 0.00001 -2.98703 D33 -2.99200 0.00000 -0.00000 0.00001 0.00001 -2.99199 D34 -0.82031 -0.00000 -0.00000 0.00001 0.00001 -0.82030 D35 1.22534 0.00000 -0.00000 0.00001 0.00001 1.22535 D36 1.17484 0.00000 -0.00000 0.00001 0.00001 1.17484 D37 -2.93666 0.00000 -0.00000 0.00001 0.00001 -2.93665 D38 -0.89101 0.00000 -0.00000 0.00001 0.00001 -0.89100 D39 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97219 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06358 0.00000 0.00000 0.00000 0.00001 0.06359 D50 1.14875 0.00000 0.00000 0.00000 0.00001 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00001 -1.99928 D52 -0.96994 0.00000 0.00000 0.00000 0.00001 -0.96994 D53 2.16520 -0.00000 0.00000 0.00000 0.00001 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00001 1.93000 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17095 0.00000 0.00000 0.00000 0.00001 -2.17095 D66 0.95996 0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10475 0.00000 0.00000 0.00000 0.00001 -0.10474 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 -0.00000 0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00276 -0.00000 0.00000 -0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 -0.00000 0.00000 -0.00000 0.00410 D89 -2.92628 0.00000 0.00001 0.00001 0.00002 -2.92626 D90 0.21694 0.00000 0.00001 0.00001 0.00002 0.21696 D91 0.22998 0.00000 0.00001 0.00001 0.00002 0.23000 D92 -2.90999 0.00000 0.00001 0.00001 0.00003 -2.90996 D93 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.686895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701266 2.596203 2 9 0 -3.549679 -0.999949 1.766496 3 9 0 -6.991855 -0.956900 -1.399008 4 8 0 -0.814831 0.236515 -1.265615 5 7 0 -2.119240 2.019140 0.700677 6 7 0 1.555786 -1.052664 0.249859 7 7 0 -1.848961 2.725768 -0.421595 8 7 0 -3.658819 3.572153 0.623451 9 7 0 8.633201 0.990241 -1.670494 10 6 0 -1.514159 -0.222354 -0.134561 11 6 0 -0.878709 -1.580827 0.288854 12 6 0 -1.367234 0.817534 1.004051 13 6 0 -2.998764 -0.433029 -0.467691 14 6 0 -0.818962 -2.561856 -0.886504 15 6 0 0.489515 -1.408361 0.897832 16 6 0 -3.943039 -0.806162 0.487324 17 6 0 -3.470918 -0.247440 -1.767009 18 6 0 2.659046 -0.984249 1.074823 19 6 0 -5.286131 -0.988489 0.208134 20 6 0 -4.810073 -0.419753 -2.100277 21 6 0 -3.203847 2.529769 1.300492 22 6 0 2.417617 -1.300347 2.383226 23 6 0 -5.695390 -0.787374 -1.100669 24 6 0 3.954100 -0.573980 0.498419 25 6 0 -2.799301 3.644587 -0.422012 26 6 0 5.152292 -0.726641 1.207309 27 6 0 3.990537 -0.016961 -0.785789 28 6 0 6.357729 -0.323962 0.655550 29 6 0 5.190576 0.387220 -1.349122 30 6 0 6.379790 0.236088 -0.627258 31 6 0 7.625993 0.652883 -1.204329 32 1 0 -1.530185 -1.997604 1.061725 33 1 0 -0.313091 1.081635 1.107589 34 1 0 -1.735284 0.429398 1.952629 35 1 0 -0.160357 -2.178892 -1.666799 36 1 0 -1.815124 -2.714664 -1.308411 37 1 0 -0.436396 -3.527062 -0.546621 38 1 0 -1.012755 1.183312 -1.366083 39 1 0 -2.758124 0.033431 -2.532433 40 1 0 -5.983027 -1.275004 0.985258 41 1 0 -5.163976 -0.273250 -3.113404 42 1 0 -3.613209 2.120663 2.212718 43 1 0 3.102536 -1.307169 3.218086 44 1 0 -2.866915 4.390546 -1.200640 45 1 0 5.152801 -1.174307 2.194838 46 1 0 3.064253 0.097243 -1.336099 47 1 0 7.280735 -0.446955 1.210444 48 1 0 5.210233 0.820159 -2.342789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599876 4.266373 6.292667 0.000000 5 N 5.073754 3.506712 6.083409 2.957285 0.000000 6 N 2.560113 5.326232 8.705751 3.094911 4.810928 7 N 5.960637 4.643399 6.400526 2.824566 1.353465 8 N 7.159266 4.714083 5.975934 4.773187 2.188177 9 N 9.348025 12.813912 15.748252 9.486693 11.058755 10 C 3.851064 2.891715 5.669526 1.406735 2.467395 11 C 2.834480 3.107238 6.372496 2.392318 3.829918 12 C 3.663075 2.940686 6.368647 2.407097 1.449622 13 C 5.014814 2.369915 4.133590 2.419615 2.855132 14 C 3.920860 4.115189 6.398684 2.823938 5.019501 15 C 1.745041 4.151683 7.839017 3.014538 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369584 17 C 6.251329 3.613604 3.610506 2.745980 3.613017 18 C 2.534341 6.247154 9.962955 4.362997 5.656178 19 C 6.542592 2.333214 2.343800 4.864678 4.395182 20 C 7.400050 4.108181 2.353821 4.133922 4.586297 21 C 5.942905 3.577104 5.813189 4.189429 1.340483 22 C 1.715558 6.006598 10.146989 5.111233 5.867966 23 C 7.497709 3.587464 1.341106 4.989530 4.889807 24 C 3.981609 7.622084 11.115789 5.148924 6.606862 25 C 7.097837 5.188868 6.301247 4.032957 2.089257 26 C 4.705625 8.724201 12.422809 6.530664 7.789169 27 C 4.968939 8.020929 11.039586 4.835912 6.609437 28 C 6.079612 9.992392 13.521583 7.446518 8.794951 29 C 6.287199 9.382077 12.256458 6.007878 7.765194 30 C 6.759434 10.288450 13.446921 7.222885 8.784998 31 C 8.190469 11.681324 14.707508 8.451310 10.023237 32 H 2.775270 2.360164 6.080140 3.304471 4.075729 33 H 3.334508 3.904185 7.419201 2.568670 2.075251 34 H 3.346105 2.317263 6.386456 3.352839 2.059632 35 H 4.387972 4.966380 6.945094 2.534458 5.202464 36 H 4.787569 3.924791 5.467768 3.116388 5.151487 37 H 3.827524 4.629184 7.092696 3.850283 5.928581 38 H 5.212923 4.584285 6.350687 0.972467 2.488858 39 H 6.458476 4.491685 4.493316 2.328618 3.847624 40 H 6.949002 2.570441 2.608380 5.836212 5.085393 41 H 8.352870 5.191095 2.597629 4.752815 5.391909 42 H 5.822997 3.152994 5.825050 4.845589 2.128032 43 H 2.452442 6.815678 11.105718 6.150796 6.683459 44 H 8.043882 6.190921 6.756453 4.633707 3.130110 45 H 4.439284 8.714760 12.667110 7.041150 8.081659 46 H 4.898204 7.387424 10.111403 3.882223 5.891582 47 H 6.780242 10.858769 14.518130 8.493302 9.731444 48 H 7.108248 9.845562 12.366875 6.148361 8.026295 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980016 2.254789 0.000000 9 N 7.612557 10.698015 12.768015 0.000000 10 C 3.203398 2.980923 4.424074 10.334331 0.000000 11 C 2.491434 4.471341 5.864654 10.046187 1.558373 12 C 3.551127 2.430202 3.603351 10.353344 1.548998 13 C 4.652178 3.361870 4.203301 11.780282 1.536037 14 C 3.034536 5.407034 6.926098 10.127952 2.553819 15 C 1.297429 4.929542 6.487641 8.869566 2.546990 16 C 5.509468 4.205452 4.389641 12.885847 2.574302 17 C 5.475755 3.644290 4.509867 12.167615 2.548415 18 C 1.379286 6.027074 7.802561 6.864831 4.411206 19 C 6.842345 5.099647 4.860050 14.184231 3.864217 20 C 6.815268 4.634702 4.967836 13.523846 3.842662 21 C 6.049113 2.199935 1.323611 12.300919 3.533922 22 C 2.314163 6.502331 7.985057 7.766140 4.791679 23 C 7.380641 5.253411 5.111329 14.449676 4.328429 24 C 2.458217 6.738715 8.669636 5.389338 5.515992 25 C 6.440681 1.321883 1.355364 11.802812 4.085028 26 C 3.736021 7.974334 9.821211 4.831787 6.818834 27 C 2.841348 6.461807 8.566234 4.832337 5.546888 28 C 4.873833 8.821046 10.747650 3.509328 7.912094 29 C 4.223944 7.475573 9.609716 3.509784 6.841068 30 C 5.069638 8.599602 10.652102 2.595178 7.922585 31 C 6.470778 9.730585 11.798725 1.159995 9.244070 32 H 3.327951 4.961058 5.978742 10.940140 2.140764 33 H 2.963720 2.720381 4.198925 9.368150 2.164691 34 H 3.990875 3.305023 3.917092 10.997593 2.197736 35 H 2.808400 5.334567 7.110485 9.347196 2.829942 36 H 4.068597 5.512339 6.830474 11.091660 2.771301 37 H 3.275029 6.411619 7.883650 10.194445 3.500352 38 H 3.769385 1.992604 4.082458 9.652689 1.934929 39 H 5.246959 3.539900 4.826325 11.463887 2.713423 40 H 7.577859 5.922492 5.387743 15.027258 4.725764 41 H 7.554749 5.218167 5.569265 13.929842 4.711396 42 H 6.375056 3.227743 2.152829 12.896967 3.924979 43 H 3.356721 7.350455 8.732459 7.730754 5.807835 44 H 7.161897 2.101101 2.150392 12.001479 4.923953 45 H 4.090997 8.430954 10.131278 5.633759 7.126057 46 H 2.472453 5.646692 7.817579 5.649995 4.744228 47 H 5.836492 9.802095 11.669260 3.492063 8.899980 48 H 4.856364 7.560063 9.748443 3.492509 7.154059 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166957 3.088393 1.393893 3.837933 4.492071 17 C 3.567078 3.638466 1.394848 3.628317 4.912651 18 C 3.672787 4.411617 5.890163 4.293272 2.217671 19 C 4.447780 4.387819 2.448943 4.861000 5.831814 20 C 4.744646 4.798007 2.438514 4.689438 6.168601 21 C 4.829770 2.528393 3.456400 6.032850 5.414050 22 C 3.915460 4.551114 6.182002 4.770532 2.436317 23 C 5.075505 5.073313 2.792492 5.193670 6.529370 24 C 4.941022 5.523457 7.021079 5.352736 3.585954 25 C 5.612393 3.475155 4.082747 6.531266 6.171757 26 C 6.160046 6.702985 8.326557 6.588470 4.722500 27 C 5.225906 5.710134 7.008897 5.442234 4.126467 28 C 7.353925 7.816619 9.424305 7.674046 5.972483 29 C 6.587290 6.980506 8.277380 6.710112 5.511159 30 C 7.538319 7.938239 9.403747 7.727724 6.302813 31 C 8.919026 9.261868 10.705481 9.041727 7.719918 32 H 1.093368 2.820440 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624548 34 H 2.746429 1.088995 2.863234 4.224681 3.072408 35 H 2.167554 4.191487 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447505 37 H 2.163675 4.706014 4.018085 1.092474 2.726288 38 H 3.224477 2.424250 2.713651 3.780719 3.754850 39 H 3.754690 3.880221 2.130412 3.633862 4.938891 40 H 5.160675 5.067999 3.424297 5.641547 6.474506 41 H 5.625712 5.706005 3.422494 5.392212 7.024276 42 H 4.987963 2.864162 3.752796 6.272080 5.569137 43 H 4.950313 5.421731 7.181569 5.813780 3.495954 44 H 6.467523 4.458264 4.880724 7.254564 7.021149 45 H 6.338545 6.920713 8.607356 6.861626 4.845952 46 H 4.582941 5.062925 6.147805 4.727822 3.726468 47 H 8.289241 8.742362 10.415586 8.629894 6.866053 48 H 7.054467 7.380002 8.513173 7.064700 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796717 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512276 4.146539 6.839062 4.231701 4.779631 22 C 6.655570 7.280653 1.367525 8.010993 8.550833 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900559 7.769793 1.475712 9.254077 9.142633 25 C 4.684463 4.172285 7.311648 5.295923 4.835146 26 C 9.124130 9.134328 2.510017 10.489403 10.501572 27 C 8.073741 7.529225 2.484027 9.380209 8.907349 28 C 10.313421 10.123090 3.780479 11.671386 11.503198 29 C 9.392530 8.694762 3.763652 10.680777 10.061234 30 C 10.435008 9.928206 4.269688 11.759727 11.305439 31 C 11.782743 11.147584 5.704848 13.092444 12.514353 32 H 2.751606 3.851137 4.310072 3.981715 4.821362 33 H 4.138240 4.472318 3.619744 5.461278 5.724283 34 H 2.923681 4.160078 4.698839 4.202639 5.157657 35 H 4.564353 3.834105 4.110073 5.586232 4.990224 36 H 3.375658 3.006519 5.356523 4.162629 3.855307 37 H 4.557290 4.631802 4.321660 5.525752 5.585541 38 H 3.997461 2.872344 4.913092 5.045455 4.186703 39 H 3.350802 1.082976 6.587390 3.865986 2.145374 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413514 4.633184 7.090590 4.060031 5.146661 43 H 7.572860 8.317722 2.212360 8.918021 9.575065 44 H 5.568935 4.711317 8.037562 6.063931 5.265377 45 H 9.262044 9.535400 2.740323 10.627927 10.875488 46 H 7.296791 6.558426 2.673268 8.561097 7.928195 47 H 11.252779 11.158094 4.654791 12.618399 12.535918 48 H 9.717863 8.765482 4.630822 10.952263 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887885 0.000000 23 C 4.793412 8.844294 0.000000 24 C 7.843009 2.537890 9.783418 0.000000 25 C 2.091290 7.716085 5.337620 8.015730 0.000000 26 C 8.968721 3.031561 11.090656 1.400533 9.219010 27 C 7.911863 3.763484 9.721619 1.400282 7.722770 28 C 9.999174 4.411652 12.189205 2.421700 10.038014 29 C 9.059653 4.946473 10.951970 2.422021 8.678024 30 C 10.041080 5.207923 12.127719 2.794161 9.793656 31 C 11.273078 6.619127 13.399416 4.229344 10.874240 32 H 4.832728 4.221098 4.846600 5.693979 5.970465 33 H 3.238947 3.841595 6.110543 4.617474 3.884539 34 H 2.644526 4.519294 5.146416 5.957398 4.136241 35 H 6.343433 4.880624 5.735278 4.918604 6.513557 36 H 6.019884 5.791767 4.337519 6.413353 6.495720 37 H 6.910559 4.657000 5.955659 5.393445 7.551914 38 H 3.704654 5.656265 5.087349 5.588747 3.184477 39 H 4.595834 7.261609 3.369154 7.389788 4.182824 40 H 4.722236 8.516206 2.161390 9.973712 6.026516 41 H 5.584040 9.420638 2.144255 9.811983 5.308929 42 H 1.080325 6.935650 4.875519 8.213652 3.150649 43 H 7.626909 1.079885 9.814547 2.942671 8.520674 44 H 3.135550 8.553165 5.900943 8.605787 1.080411 45 H 9.184423 2.744560 11.344308 2.162202 9.659482 46 H 7.222041 4.025515 8.807345 2.146585 6.913789 47 H 10.899333 5.074802 13.184723 3.404352 11.000580 48 H 9.327004 5.884766 11.093225 3.404991 8.707434 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435183 32 H 6.803825 6.149360 8.073738 7.527828 8.391052 33 H 5.757622 4.828355 6.832267 6.066958 6.965579 34 H 7.023577 6.362642 8.230846 7.672736 8.517489 35 H 6.212388 4.762357 7.163764 5.942922 7.048851 36 H 7.669808 6.423117 8.738885 7.661799 8.736562 37 H 6.492461 5.654710 7.606917 6.901334 7.786411 38 H 6.948242 5.177869 7.789923 6.254227 7.489513 39 H 8.782828 6.971208 9.663837 8.044080 9.336607 40 H 11.151024 10.207412 12.381738 11.535238 12.558776 41 H 11.193726 9.449264 12.122593 10.524526 11.819428 42 H 9.271030 8.448517 10.383668 9.653919 10.558272 43 H 2.929459 4.299325 4.257883 5.300023 5.282869 44 H 9.812823 8.162284 10.524547 8.998435 10.153317 45 H 1.084260 3.402124 2.131747 3.872912 3.385107 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279967 3.311364 0.000000 34 H 9.881794 2.593476 1.778241 0.000000 35 H 8.298197 3.058453 4.283875 4.731156 0.000000 36 H 10.024265 2.492571 4.743948 4.530550 1.775879 37 H 9.105308 2.474347 4.898132 4.856639 1.774418 38 H 8.656529 4.034875 2.572727 3.479122 3.481584 39 H 10.487015 4.307077 4.508512 4.617226 3.520240 40 H 13.918207 4.511740 6.141408 4.678046 6.461726 41 H 12.964783 5.797373 6.571421 6.157462 5.546201 42 H 11.838508 4.756458 3.632034 2.540595 6.742330 43 H 6.622780 5.156423 4.671947 5.293539 5.938726 44 H 11.138728 6.907503 4.774812 5.187908 7.120413 45 H 4.583627 6.828182 6.012268 7.076458 6.644628 46 H 4.597344 5.589885 4.283350 5.827660 3.960841 47 H 2.675813 8.947566 7.746828 9.088863 8.163821 48 H 2.675813 8.060009 6.517713 8.175789 6.188255 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815738 0.000000 39 H 3.152698 4.691587 2.393515 0.000000 40 H 4.970408 6.179283 6.022934 4.948349 0.000000 41 H 4.520322 6.286946 4.733639 2.493933 4.298068 42 H 6.245947 7.042932 4.522036 5.253967 4.318941 43 H 6.830343 5.623609 6.644752 8.319436 9.355961 44 H 7.183445 8.308050 3.708319 4.557407 6.825449 45 H 7.949681 6.655087 7.500174 9.294540 11.201781 46 H 5.631688 5.100334 4.219294 5.944356 9.440606 47 H 9.706790 8.492846 8.836189 10.724672 13.291491 48 H 7.932247 7.349080 6.309628 8.009346 11.864008 41 42 43 44 45 41 H 0.000000 42 H 6.041794 0.000000 43 H 10.463841 7.606710 0.000000 44 H 5.539508 4.166573 9.360740 0.000000 45 H 11.637235 9.364833 2.295272 10.335024 0.000000 46 H 8.426140 7.827952 4.765967 7.323220 4.294927 47 H 13.175608 11.237225 4.714651 11.497371 2.454827 48 H 10.460096 10.014843 6.315951 8.904633 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242708608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821541349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1276 576. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 -0.000003471 -0.000002299 2 9 0.000000372 -0.000002270 -0.000000361 3 9 -0.000000363 0.000002012 0.000000452 4 8 -0.000000327 0.000001628 0.000000542 5 7 0.000000249 -0.000000803 0.000003307 6 7 -0.000000048 -0.000000446 -0.000001620 7 7 -0.000000085 0.000000553 0.000004210 8 7 0.000000200 -0.000000705 0.000005659 9 7 -0.000000389 0.000001914 -0.000000550 10 6 0.000000014 0.000000183 0.000000247 11 6 0.000000055 -0.000000401 -0.000001764 12 6 0.000000239 -0.000001314 0.000001517 13 6 -0.000000066 0.000000630 0.000000262 14 6 -0.000000280 0.000001145 -0.000003080 15 6 0.000000215 -0.000001186 -0.000001893 16 6 0.000000100 -0.000000567 -0.000000076 17 6 -0.000000444 0.000002389 0.000000541 18 6 0.000000264 -0.000001472 -0.000001795 19 6 -0.000000064 -0.000000160 -0.000000058 20 6 -0.000000512 0.000002866 0.000000681 21 6 0.000000446 -0.000001753 0.000004180 22 6 0.000000534 -0.000003283 -0.000002133 23 6 -0.000000180 0.000001575 0.000000479 24 6 0.000000135 -0.000000809 -0.000001523 25 6 0.000000075 0.000000602 0.000005550 26 6 0.000000234 -0.000001761 -0.000002029 27 6 -0.000000193 0.000000861 -0.000000804 28 6 0.000000129 -0.000001082 -0.000001724 29 6 -0.000000285 0.000001597 -0.000000598 30 6 -0.000000156 0.000000612 -0.000001039 31 6 -0.000000149 0.000001384 -0.000000811 32 1 0.000000220 -0.000001413 -0.000002174 33 1 0.000000275 -0.000001492 0.000001614 34 1 0.000000481 -0.000002557 0.000001081 35 1 -0.000000443 0.000002171 -0.000002711 36 1 -0.000000378 0.000001742 -0.000003055 37 1 -0.000000220 0.000000697 -0.000004442 38 1 -0.000000256 0.000001829 0.000001892 39 1 -0.000000532 0.000003413 0.000000803 40 1 0.000000221 -0.000001170 -0.000000185 41 1 -0.000000714 0.000004229 0.000000949 42 1 0.000000565 -0.000002852 0.000003763 43 1 0.000000720 -0.000004380 -0.000002325 44 1 -0.000000152 0.000001661 0.000006564 45 1 0.000000478 -0.000003052 -0.000002619 46 1 -0.000000302 0.000001629 -0.000000476 47 1 0.000000282 -0.000001817 -0.000002135 48 1 -0.000000504 0.000002894 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000036 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 88 DE= -4.23D-11 DEPred=-1.69D-11 R= 2.51D+00 Trust test= 2.51D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00166 0.00312 0.00353 0.00525 0.00605 Eigenvalues --- 0.00888 0.00966 0.01209 0.01463 0.01498 Eigenvalues --- 0.01741 0.01872 0.01963 0.02097 0.02104 Eigenvalues --- 0.02149 0.02162 0.02178 0.02196 0.02207 Eigenvalues --- 0.02213 0.02217 0.02232 0.02247 0.02258 Eigenvalues --- 0.02273 0.02283 0.02292 0.02321 0.02473 Eigenvalues --- 0.02516 0.02693 0.02980 0.03389 0.03964 Eigenvalues --- 0.04963 0.05258 0.05339 0.05572 0.05612 Eigenvalues --- 0.05704 0.06005 0.06466 0.06549 0.06978 Eigenvalues --- 0.07710 0.08297 0.08578 0.09313 0.12334 Eigenvalues --- 0.14557 0.15299 0.15540 0.15947 0.15972 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16036 0.16091 0.16178 0.16458 0.17105 Eigenvalues --- 0.17531 0.19615 0.20406 0.21988 0.22200 Eigenvalues --- 0.22881 0.23009 0.23319 0.23943 0.24056 Eigenvalues --- 0.24246 0.24751 0.24843 0.25005 0.25180 Eigenvalues --- 0.25592 0.25852 0.26377 0.26661 0.27340 Eigenvalues --- 0.28695 0.29273 0.29950 0.30610 0.32074 Eigenvalues --- 0.32560 0.32808 0.33784 0.34514 0.34524 Eigenvalues --- 0.34614 0.34669 0.34843 0.34999 0.35120 Eigenvalues --- 0.35450 0.35489 0.35563 0.35605 0.35654 Eigenvalues --- 0.35737 0.35823 0.36046 0.36071 0.36228 Eigenvalues --- 0.36596 0.40536 0.41493 0.42186 0.42652 Eigenvalues --- 0.43029 0.43555 0.44272 0.46014 0.46415 Eigenvalues --- 0.46615 0.46857 0.47582 0.47811 0.47963 Eigenvalues --- 0.47976 0.49360 0.49872 0.50362 0.52037 Eigenvalues --- 0.52494 0.53565 0.55338 0.56512 0.61337 Eigenvalues --- 0.64573 0.65713 1.28925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.66724660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58316 0.41684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71210 0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 -0.00000 0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 0.00000 -0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 -0.00000 0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 -0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 -0.00000 0.00000 -0.75743 D7 1.35575 0.00000 0.00000 -0.00000 0.00000 1.35576 D8 3.03744 0.00000 -0.00000 -0.00000 -0.00000 3.03743 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 -0.00000 -0.00000 -0.00000 -1.02795 D11 1.05841 0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12153 -0.00000 -0.00000 -0.00000 -0.00000 3.12153 D13 1.97337 -0.00000 -0.00001 -0.00000 -0.00001 1.97336 D14 -2.22346 0.00000 -0.00001 -0.00000 -0.00001 -2.22346 D15 -0.16033 -0.00000 -0.00001 -0.00000 -0.00001 -0.16034 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00000 0.00000 -3.02901 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 -0.00000 0.00000 -0.00000 -0.92119 D31 1.25051 0.00000 -0.00000 0.00000 -0.00000 1.25050 D32 -2.98703 0.00000 -0.00000 0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 0.00000 -0.00000 -2.99200 D34 -0.82030 0.00000 -0.00000 0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 -0.00000 0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 -0.00000 0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00000 0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 -0.00000 0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 0.00000 -0.00000 -3.07156 D49 0.06359 -0.00000 -0.00000 0.00000 -0.00000 0.06358 D50 1.14876 -0.00000 -0.00000 0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 0.00000 -0.00000 -1.99929 D52 -0.96994 0.00000 -0.00000 0.00000 -0.00000 -0.96994 D53 2.16521 0.00000 -0.00000 0.00000 -0.00000 2.16520 D54 1.11856 -0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 D64 -1.22226 -0.00000 -0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 -0.00000 -0.00000 -0.00000 -0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00000 0.95997 D67 -0.10474 -0.00000 -0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 -0.00000 0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 0.00000 0.00410 D89 -2.92626 -0.00000 -0.00001 -0.00000 -0.00001 -2.92627 D90 0.21696 -0.00000 -0.00001 0.00000 -0.00001 0.21695 D91 0.23000 -0.00000 -0.00001 -0.00000 -0.00001 0.22999 D92 -2.90996 -0.00000 -0.00001 0.00000 -0.00001 -2.90997 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.722156D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763217 -1.701260 2.596204 2 9 0 -3.549682 -0.999955 1.766494 3 9 0 -6.991852 -0.956901 -1.399016 4 8 0 -0.814831 0.236521 -1.265610 5 7 0 -2.119245 2.019140 0.700684 6 7 0 1.555788 -1.052662 0.249859 7 7 0 -1.848962 2.725774 -0.421584 8 7 0 -3.658830 3.572147 0.623453 9 7 0 8.633204 0.990229 -1.670502 10 6 0 -1.514160 -0.222351 -0.134558 11 6 0 -0.878708 -1.580824 0.288856 12 6 0 -1.367238 0.817535 1.004057 13 6 0 -2.998764 -0.433027 -0.467691 14 6 0 -0.818960 -2.561852 -0.886503 15 6 0 0.489516 -1.408357 0.897833 16 6 0 -3.943040 -0.806165 0.487321 17 6 0 -3.470915 -0.247435 -1.767010 18 6 0 2.659048 -0.984246 1.074823 19 6 0 -5.286131 -0.988493 0.208128 20 6 0 -4.810070 -0.419749 -2.100280 21 6 0 -3.203859 2.529763 1.300493 22 6 0 2.417618 -1.300342 2.383226 23 6 0 -5.695388 -0.787375 -1.100674 24 6 0 3.954102 -0.573980 0.498418 25 6 0 -2.799306 3.644589 -0.422004 26 6 0 5.152292 -0.726631 1.207312 27 6 0 3.990541 -0.016975 -0.785796 28 6 0 6.357730 -0.323955 0.655551 29 6 0 5.190580 0.387203 -1.349130 30 6 0 6.379793 0.236082 -0.627263 31 6 0 7.625996 0.652873 -1.204335 32 1 0 -1.530183 -1.997603 1.061726 33 1 0 -0.313095 1.081637 1.107597 34 1 0 -1.735290 0.429397 1.952633 35 1 0 -0.160356 -2.178886 -1.666798 36 1 0 -1.815122 -2.714660 -1.308410 37 1 0 -0.436393 -3.527058 -0.546622 38 1 0 -1.012754 1.183318 -1.366076 39 1 0 -2.758121 0.033440 -2.532431 40 1 0 -5.983028 -1.275011 0.985250 41 1 0 -5.163971 -0.273243 -3.113407 42 1 0 -3.613225 2.120652 2.212715 43 1 0 3.102538 -1.307165 3.218086 44 1 0 -2.866917 4.390551 -1.200629 45 1 0 5.152801 -1.174286 2.194846 46 1 0 3.064258 0.097222 -1.336109 47 1 0 7.280735 -0.446940 1.210449 48 1 0 5.210238 0.820132 -2.342803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599873 4.266373 6.292666 0.000000 5 N 5.073752 3.506714 6.083409 2.957285 0.000000 6 N 2.560113 5.326235 8.705751 3.094911 4.810933 7 N 5.960633 4.643403 6.400530 2.824568 1.353465 8 N 7.159265 4.714083 5.975926 4.773185 2.188177 9 N 9.348026 12.813918 15.748250 9.486694 11.058767 10 C 3.851062 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107238 6.372497 2.392318 3.829919 12 C 3.663072 2.940687 6.368647 2.407098 1.449622 13 C 5.014815 2.369915 4.133590 2.419614 2.855132 14 C 3.920862 4.115186 6.398682 2.823939 5.019501 15 C 1.745041 4.151685 7.839018 3.014536 4.311872 16 C 5.234256 1.352246 3.588348 3.734388 3.369585 17 C 6.251329 3.613604 3.610506 2.745979 3.613017 18 C 2.534341 6.247158 9.962956 4.362996 5.656182 19 C 6.542595 2.333214 2.343799 4.864677 4.395183 20 C 7.400051 4.108181 2.353821 4.133921 4.586297 21 C 5.942904 3.577103 5.813181 4.189427 1.340483 22 C 1.715558 6.006602 10.146992 5.111231 5.867967 23 C 7.497711 3.587464 1.341106 4.989529 4.889807 24 C 3.981609 7.622089 11.115790 5.148924 6.606869 25 C 7.097834 5.188871 6.301247 4.032956 2.089257 26 C 4.705625 8.724205 12.422810 6.530663 7.789171 27 C 4.968940 8.020935 11.039586 4.835915 6.609453 28 C 6.079612 9.992397 13.521583 7.446517 8.794955 29 C 6.287200 9.382084 12.256457 6.007881 7.765210 30 C 6.759434 10.288456 13.446921 7.222887 8.785008 31 C 8.190469 11.681330 14.707507 8.451311 10.023248 32 H 2.775271 2.360164 6.080143 3.304472 4.075729 33 H 3.334503 3.904186 7.419201 2.568671 2.075251 34 H 3.346104 2.317265 6.386456 3.352840 2.059632 35 H 4.387973 4.966377 6.945091 2.534459 5.202465 36 H 4.787570 3.924786 5.467765 3.116390 5.151487 37 H 3.827526 4.629181 7.092695 3.850284 5.928581 38 H 5.212919 4.584287 6.350688 0.972467 2.488858 39 H 6.458475 4.491685 4.493316 2.328616 3.847623 40 H 6.949006 2.570441 2.608380 5.836211 5.085394 41 H 8.352871 5.191095 2.597628 4.752814 5.391908 42 H 5.822999 3.152989 5.825037 4.845586 2.128032 43 H 2.452442 6.815683 11.105720 6.150794 6.683460 44 H 8.043878 6.190924 6.756455 4.633707 3.130110 45 H 4.439284 8.714763 12.667111 7.041148 8.081655 46 H 4.898205 7.387432 10.111403 3.882229 5.891604 47 H 6.780241 10.858773 14.518130 8.493301 9.731445 48 H 7.108249 9.845569 12.366874 6.148365 8.026316 6 7 8 9 10 6 N 0.000000 7 N 5.130276 0.000000 8 N 6.980020 2.254789 0.000000 9 N 7.612556 10.698024 12.768032 0.000000 10 C 3.203400 2.980925 4.424072 10.334334 0.000000 11 C 2.491434 4.471342 5.864653 10.046187 1.558373 12 C 3.551131 2.430202 3.603351 10.353354 1.548998 13 C 4.652178 3.361874 4.203297 11.780284 1.536037 14 C 3.034535 5.407036 6.926094 10.127948 2.553819 15 C 1.297429 4.929541 6.487641 8.869566 2.546990 16 C 5.509470 4.205456 4.389638 12.885851 2.574302 17 C 5.475755 3.644294 4.509860 12.167614 2.548415 18 C 1.379286 6.027075 7.802566 6.864831 4.411207 19 C 6.842346 5.099651 4.860045 14.184233 3.864217 20 C 6.815268 4.634705 4.967827 13.523844 3.842662 21 C 6.049119 2.199935 1.323611 12.300936 3.533919 22 C 2.314163 6.502328 7.985060 7.766140 4.791679 23 C 7.380641 5.253415 5.111322 14.449675 4.328429 24 C 2.458217 6.738718 8.669645 5.389338 5.515994 25 C 6.440684 1.321883 1.355364 11.802824 4.085027 26 C 3.736022 7.974331 9.821215 4.831787 6.818834 27 C 2.841347 6.461820 8.566251 4.832337 5.546893 28 C 4.873833 8.821046 10.747657 3.509328 7.912095 29 C 4.223943 7.475587 9.609735 3.509784 6.841072 30 C 5.069638 8.599609 10.652116 2.595178 7.922588 31 C 6.470778 9.730594 11.798741 1.159995 9.244073 32 H 3.327951 4.961059 5.978740 10.940139 2.140764 33 H 2.963726 2.720380 4.198926 9.368162 2.164692 34 H 3.990881 3.305023 3.917092 10.997605 2.197736 35 H 2.808399 5.334570 7.110482 9.347192 2.829942 36 H 4.068596 5.512343 6.830469 11.091656 2.771301 37 H 3.275027 6.411621 7.883647 10.194439 3.500352 38 H 3.769385 1.992606 4.082457 9.652692 1.934929 39 H 5.246957 3.539902 4.826317 11.463884 2.713423 40 H 7.577861 5.922496 5.387740 15.027261 4.725764 41 H 7.554748 5.218170 5.569255 13.929838 4.711396 42 H 6.375062 3.227743 2.152829 12.896986 3.924975 43 H 3.356721 7.350452 8.732463 7.730755 5.807835 44 H 7.161899 2.101101 2.150392 12.001490 4.923954 45 H 4.090999 8.430946 10.131276 5.633759 7.126056 46 H 2.472451 5.646713 7.817602 5.649995 4.744234 47 H 5.836493 9.802092 11.669263 3.492063 8.899980 48 H 4.856363 7.560083 9.748468 3.492509 7.154064 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075523 0.000000 15 C 1.507526 2.900590 3.870920 2.495299 0.000000 16 C 3.166957 3.088393 1.393893 3.837930 4.492072 17 C 3.567078 3.638465 1.394848 3.628317 4.912651 18 C 3.672787 4.411622 5.890164 4.293272 2.217671 19 C 4.447780 4.387819 2.448943 4.860997 5.831816 20 C 4.744647 4.798007 2.438514 4.689437 6.168601 21 C 4.829769 2.528393 3.456395 6.032847 5.414051 22 C 3.915460 4.551116 6.182003 4.770532 2.436317 23 C 5.075506 5.073313 2.792492 5.193668 6.529371 24 C 4.941022 5.523463 7.021081 5.352734 3.585954 25 C 5.612393 3.475155 4.082747 6.531266 6.171757 26 C 6.160047 6.702988 8.326557 6.588472 4.722500 27 C 5.225905 5.710147 7.008899 5.442228 4.126466 28 C 7.353925 7.816623 9.424306 7.674047 5.972484 29 C 6.587289 6.980520 8.277382 6.710105 5.511159 30 C 7.538319 7.938248 9.403749 7.727722 6.302813 31 C 8.919026 9.261878 10.705482 9.041724 7.719918 32 H 1.093368 2.820439 2.635098 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624549 34 H 2.746430 1.088995 2.863234 4.224681 3.072410 35 H 2.167554 4.191488 3.541530 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447505 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424250 2.713652 3.780721 3.754848 39 H 3.754690 3.880220 2.130412 3.633864 4.938890 40 H 5.160675 5.067999 3.424297 5.641544 6.474508 41 H 5.625713 5.706005 3.422494 5.392212 7.024276 42 H 4.987960 2.864162 3.752788 6.272074 5.569139 43 H 4.950313 5.421732 7.181570 5.813780 3.495954 44 H 6.467523 4.458264 4.880726 7.254565 7.021148 45 H 6.338547 6.920711 8.607356 6.861632 4.845953 46 H 4.582939 5.062943 6.147808 4.727811 3.726467 47 H 8.289242 8.742364 10.415586 8.629897 6.866054 48 H 7.054465 7.380019 8.513176 7.064691 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796716 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512272 4.146532 6.839069 4.231695 4.779623 22 C 6.655572 7.280652 1.367525 8.010995 8.550833 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900562 7.769792 1.475712 9.254079 9.142632 25 C 4.684465 4.172284 7.311650 5.295924 4.835145 26 C 9.124132 9.134327 2.510017 10.489405 10.501572 27 C 8.073745 7.529224 2.484027 9.380211 8.907348 28 C 10.313423 10.123089 3.780479 11.671387 11.503197 29 C 9.392534 8.694762 3.763652 10.680779 10.061232 30 C 10.435011 9.928205 4.269688 11.759729 11.305438 31 C 11.782746 11.147583 5.704849 13.092447 12.514351 32 H 2.751607 3.851139 4.310072 3.981717 4.821365 33 H 4.138241 4.472318 3.619749 5.461278 5.724283 34 H 2.923682 4.160077 4.698845 4.202640 5.157657 35 H 4.564350 3.834103 4.110072 5.586228 4.990221 36 H 3.375654 3.006520 5.356522 4.162624 3.855306 37 H 4.557288 4.631803 4.321658 5.525750 5.585541 38 H 3.997462 2.872345 4.913090 5.045457 4.186704 39 H 3.350802 1.082976 6.587388 3.865986 2.145375 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413506 4.633174 7.090599 4.060020 5.146649 43 H 7.572863 8.317722 2.212360 8.918024 9.575066 44 H 5.568938 4.711318 8.037563 6.063935 5.265377 45 H 9.262045 9.535399 2.740323 10.627928 10.875488 46 H 7.296796 6.558426 2.673268 8.561100 7.928194 47 H 11.252781 11.158093 4.654791 12.618400 12.535917 48 H 9.717867 8.765481 4.630822 10.952266 10.099638 21 22 23 24 25 21 C 0.000000 22 C 6.887890 0.000000 23 C 4.793404 8.844296 0.000000 24 C 7.843019 2.537890 9.783419 0.000000 25 C 2.091290 7.716084 5.337620 8.015735 0.000000 26 C 8.968726 3.031561 11.090656 1.400533 9.219010 27 C 7.911881 3.763485 9.721619 1.400282 7.722785 28 C 9.999182 4.411652 12.189205 2.421700 10.038016 29 C 9.059672 4.946474 10.951970 2.422021 8.678041 30 C 10.041095 5.207924 12.127719 2.794161 9.793666 31 C 11.273094 6.619127 13.399415 4.229344 10.874251 32 H 4.832726 4.221098 4.846602 5.693979 5.970465 33 H 3.238949 3.841595 6.110543 4.617482 3.884539 34 H 2.644527 4.519298 5.146416 5.957406 4.136241 35 H 6.343430 4.880624 5.735274 4.918602 6.513557 36 H 6.019879 5.791767 4.337516 6.413352 6.495720 37 H 6.910556 4.657000 5.955658 5.393442 7.551914 38 H 3.704652 5.656261 5.087350 5.588746 3.184477 39 H 4.595826 7.261607 3.369155 7.389786 4.182822 40 H 4.722231 8.516210 2.161390 9.973715 6.026518 41 H 5.584031 9.420637 2.144255 9.811981 5.308927 42 H 1.080325 6.935658 4.875507 8.213665 3.150650 43 H 7.626914 1.079885 9.814549 2.942671 8.520674 44 H 3.135550 8.553163 5.900945 8.605790 1.080411 45 H 9.184422 2.744559 11.344309 2.162202 9.659475 46 H 7.222064 4.025517 8.807345 2.146585 6.913810 47 H 10.899338 5.074801 13.184724 3.404352 11.000578 48 H 9.327029 5.884767 11.093224 3.404991 8.707457 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435183 32 H 6.803826 6.149360 8.073738 7.527827 8.391052 33 H 5.757624 4.828372 6.832272 6.066975 6.965591 34 H 7.023581 6.362655 8.230852 7.672750 8.517499 35 H 6.212390 4.762349 7.163765 5.942915 7.048847 36 H 7.669810 6.423111 8.738886 7.661793 8.736559 37 H 6.492463 5.654700 7.606918 6.901324 7.786406 38 H 6.948239 5.177874 7.789921 6.254233 7.489515 39 H 8.782825 6.971206 9.663834 8.044077 9.336605 40 H 11.151026 10.207416 12.381741 11.535241 12.558779 41 H 11.193724 9.449261 12.122591 10.524523 11.819425 42 H 9.271038 8.448537 10.383680 9.653940 10.558290 43 H 2.929458 4.299327 4.257882 5.300025 5.282870 44 H 9.812820 8.162297 10.524547 8.998450 10.153324 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279979 3.311363 0.000000 34 H 9.881805 2.593474 1.778241 0.000000 35 H 8.298194 3.058453 4.283878 4.731156 0.000000 36 H 10.024262 2.492571 4.743948 4.530549 1.775879 37 H 9.105302 2.474347 4.898133 4.856639 1.774418 38 H 8.656531 4.034875 2.572726 3.479122 3.481585 39 H 10.487012 4.307079 4.508511 4.617225 3.520240 40 H 13.918210 4.511741 6.141408 4.678046 6.461722 41 H 12.964780 5.797376 6.571421 6.157461 5.546198 42 H 11.838526 4.756454 3.632037 2.540596 6.742325 43 H 6.622781 5.156423 4.671947 5.293543 5.938726 44 H 11.138738 6.907504 4.774811 5.187908 7.120413 45 H 4.583627 6.828184 6.012264 7.076458 6.644634 46 H 4.597344 5.589883 4.283374 5.827678 3.960828 47 H 2.675813 8.947567 7.746830 9.088867 8.163824 48 H 2.675812 8.060008 6.517734 8.175806 6.188245 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815739 0.000000 39 H 3.152702 4.691589 2.393514 0.000000 40 H 4.970403 6.179280 6.022935 4.948349 0.000000 41 H 4.520323 6.286946 4.733640 2.493933 4.298068 42 H 6.245938 7.042927 4.522034 5.253958 4.318931 43 H 6.830343 5.623609 6.644748 8.319434 9.355966 44 H 7.183447 8.308050 3.708320 4.557406 6.825453 45 H 7.949686 6.655094 7.500169 9.294538 11.201784 46 H 5.631678 5.100319 4.219304 5.944354 9.440610 47 H 9.706792 8.492849 8.836185 10.724669 13.291494 48 H 7.932238 7.349066 6.309637 8.009343 11.864011 41 42 43 44 45 41 H 0.000000 42 H 6.041782 0.000000 43 H 10.463841 7.606719 0.000000 44 H 5.539508 4.166573 9.360737 0.000000 45 H 11.637234 9.364836 2.295268 10.335015 0.000000 46 H 8.426137 7.827975 4.765969 7.323241 4.294927 47 H 13.175606 11.237234 4.714650 11.497367 2.454826 48 H 10.460091 10.014868 6.315954 8.904655 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240773957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819606639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 815 242. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000546 -0.000003507 -0.000002297 2 9 0.000000382 -0.000002265 -0.000000397 3 9 -0.000000340 0.000002012 0.000000465 4 8 -0.000000243 0.000001686 0.000000634 5 7 0.000000225 -0.000000926 0.000003270 6 7 0.000000083 -0.000000377 -0.000001610 7 7 -0.000000065 0.000000535 0.000003985 8 7 0.000000381 -0.000000734 0.000005723 9 7 -0.000000426 0.000001917 -0.000000514 10 6 -0.000000021 0.000000182 0.000000147 11 6 0.000000023 -0.000000381 -0.000001785 12 6 0.000000281 -0.000001386 0.000001497 13 6 -0.000000122 0.000000680 0.000000267 14 6 -0.000000268 0.000001157 -0.000003078 15 6 0.000000170 -0.000001244 -0.000001842 16 6 0.000000122 -0.000000565 0.000000015 17 6 -0.000000438 0.000002397 0.000000540 18 6 0.000000259 -0.000001536 -0.000001804 19 6 -0.000000005 -0.000000151 0.000000016 20 6 -0.000000461 0.000002876 0.000000667 21 6 0.000000306 -0.000001566 0.000004230 22 6 0.000000526 -0.000003226 -0.000002197 23 6 -0.000000280 0.000001583 0.000000380 24 6 0.000000100 -0.000000809 -0.000001555 25 6 -0.000000027 0.000000579 0.000005618 26 6 0.000000206 -0.000001787 -0.000002058 27 6 -0.000000185 0.000000877 -0.000000758 28 6 0.000000137 -0.000001143 -0.000001664 29 6 -0.000000419 0.000001634 -0.000000609 30 6 -0.000000222 0.000000590 -0.000000989 31 6 0.000000027 0.000001430 -0.000000915 32 1 0.000000193 -0.000001402 -0.000002158 33 1 0.000000302 -0.000001476 0.000001612 34 1 0.000000459 -0.000002573 0.000001101 35 1 -0.000000436 0.000002174 -0.000002722 36 1 -0.000000369 0.000001745 -0.000003047 37 1 -0.000000214 0.000000702 -0.000004438 38 1 -0.000000279 0.000001795 0.000001929 39 1 -0.000000578 0.000003369 0.000000801 40 1 0.000000200 -0.000001159 -0.000000181 41 1 -0.000000712 0.000004215 0.000000951 42 1 0.000000602 -0.000002840 0.000003767 43 1 0.000000706 -0.000004366 -0.000002325 44 1 -0.000000145 0.000001619 0.000006576 45 1 0.000000493 -0.000003095 -0.000002636 46 1 -0.000000283 0.000001662 -0.000000454 47 1 0.000000302 -0.000001847 -0.000002155 48 1 -0.000000494 0.000002947 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006576 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000052 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 89 DE= -4.55D-13 DEPred=-5.72D-12 R= 7.95D-02 Trust test= 7.95D-02 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00135 0.00315 0.00384 0.00512 0.00629 Eigenvalues --- 0.00883 0.00976 0.01193 0.01463 0.01505 Eigenvalues --- 0.01745 0.01880 0.01967 0.02100 0.02105 Eigenvalues --- 0.02148 0.02161 0.02180 0.02197 0.02207 Eigenvalues --- 0.02214 0.02219 0.02232 0.02247 0.02256 Eigenvalues --- 0.02274 0.02284 0.02291 0.02322 0.02472 Eigenvalues --- 0.02515 0.02699 0.02995 0.03471 0.03972 Eigenvalues --- 0.04966 0.05239 0.05343 0.05575 0.05612 Eigenvalues --- 0.05703 0.06036 0.06456 0.06566 0.06961 Eigenvalues --- 0.07719 0.08363 0.08556 0.09313 0.12321 Eigenvalues --- 0.14642 0.15281 0.15517 0.15948 0.15974 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16009 Eigenvalues --- 0.16035 0.16094 0.16178 0.16448 0.17113 Eigenvalues --- 0.17556 0.19604 0.20493 0.21988 0.22248 Eigenvalues --- 0.22875 0.23121 0.23380 0.23965 0.24092 Eigenvalues --- 0.24253 0.24800 0.24840 0.25021 0.25168 Eigenvalues --- 0.25610 0.25870 0.26342 0.26664 0.27424 Eigenvalues --- 0.28659 0.29335 0.29940 0.30587 0.32087 Eigenvalues --- 0.32587 0.32831 0.33866 0.34519 0.34526 Eigenvalues --- 0.34616 0.34661 0.34764 0.34998 0.35135 Eigenvalues --- 0.35446 0.35490 0.35563 0.35599 0.35660 Eigenvalues --- 0.35745 0.35817 0.36044 0.36067 0.36245 Eigenvalues --- 0.36466 0.40617 0.41495 0.42204 0.42661 Eigenvalues --- 0.43098 0.43543 0.44376 0.46027 0.46427 Eigenvalues --- 0.46578 0.46830 0.47559 0.47795 0.47967 Eigenvalues --- 0.47990 0.49411 0.50094 0.50330 0.52024 Eigenvalues --- 0.52483 0.53569 0.55315 0.56534 0.61279 Eigenvalues --- 0.64371 0.65588 1.28919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.58775084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47009 0.52991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 0.00000 2.07407 A72 2.10751 0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 0.00000 -0.00000 3.12249 D5 -2.84318 0.00000 -0.00000 -0.00000 -0.00001 -2.84318 D6 -0.75743 -0.00000 -0.00000 -0.00000 -0.00001 -0.75743 D7 1.35576 0.00000 -0.00000 -0.00000 -0.00001 1.35575 D8 3.03743 0.00000 0.00000 0.00000 0.00001 3.03744 D9 0.00983 0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00001 0.00001 -1.02794 D11 1.05841 0.00000 0.00000 0.00001 0.00001 1.05841 D12 3.12153 0.00000 0.00000 0.00001 0.00001 3.12154 D13 1.97336 0.00000 0.00000 0.00001 0.00002 1.97338 D14 -2.22346 0.00000 0.00000 0.00001 0.00002 -2.22345 D15 -0.16034 0.00000 0.00000 0.00001 0.00002 -0.16032 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 -0.00000 -0.00000 -0.00001 -3.02902 D19 0.11911 0.00000 -0.00000 -0.00001 -0.00001 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99200 0.00000 0.00000 0.00000 0.00001 -2.99199 D34 -0.82031 0.00000 0.00000 0.00000 0.00001 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00001 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17485 D37 -2.93665 0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06358 0.00000 0.00000 0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99928 D52 -0.96994 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16520 -0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00000 -1.22226 D65 -2.17095 0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95997 0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10475 0.00000 0.00000 0.00000 0.00000 -0.10474 D68 3.02617 0.00000 0.00000 0.00000 0.00000 3.02617 D69 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 -0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00410 D89 -2.92627 0.00000 0.00000 -0.00000 0.00000 -2.92627 D90 0.21695 0.00000 0.00000 -0.00000 0.00000 0.21695 D91 0.22999 0.00000 0.00001 -0.00000 0.00000 0.22999 D92 -2.90997 0.00000 0.00001 -0.00000 0.00000 -2.90997 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.206072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701270 2.596199 2 9 0 -3.549679 -0.999945 1.766497 3 9 0 -6.991857 -0.956898 -1.399004 4 8 0 -0.814833 0.236513 -1.265619 5 7 0 -2.119237 2.019139 0.700676 6 7 0 1.555786 -1.052666 0.249857 7 7 0 -1.848965 2.725765 -0.421598 8 7 0 -3.658811 3.572158 0.623461 9 7 0 8.633201 0.990247 -1.670488 10 6 0 -1.514160 -0.222355 -0.134565 11 6 0 -0.878710 -1.580829 0.288850 12 6 0 -1.367232 0.817533 1.004048 13 6 0 -2.998765 -0.433029 -0.467692 14 6 0 -0.818962 -2.561857 -0.886509 15 6 0 0.489514 -1.408364 0.897828 16 6 0 -3.943040 -0.806160 0.487324 17 6 0 -3.470920 -0.247443 -1.767010 18 6 0 2.659045 -0.984250 1.074822 19 6 0 -5.286132 -0.988486 0.208136 20 6 0 -4.810076 -0.419755 -2.100276 21 6 0 -3.203838 2.529773 1.300499 22 6 0 2.417615 -1.300350 2.383224 23 6 0 -5.695392 -0.787373 -1.100666 24 6 0 3.954099 -0.573980 0.498420 25 6 0 -2.799301 3.644588 -0.422009 26 6 0 5.152289 -0.726633 1.207314 27 6 0 3.990538 -0.016969 -0.785792 28 6 0 6.357727 -0.323953 0.655556 29 6 0 5.190577 0.387213 -1.349123 30 6 0 6.379789 0.236091 -0.627255 31 6 0 7.625993 0.652887 -1.204325 32 1 0 -1.530186 -1.997607 1.061720 33 1 0 -0.313087 1.081632 1.107583 34 1 0 -1.735280 0.429397 1.952627 35 1 0 -0.160356 -2.178892 -1.666803 36 1 0 -1.815123 -2.714664 -1.308417 37 1 0 -0.436396 -3.527064 -0.546627 38 1 0 -1.012759 1.183309 -1.366089 39 1 0 -2.758126 0.033427 -2.532435 40 1 0 -5.983028 -1.274998 0.985261 41 1 0 -5.163979 -0.273253 -3.113403 42 1 0 -3.613194 2.120669 2.212729 43 1 0 3.102533 -1.307174 3.218084 44 1 0 -2.866918 4.390547 -1.200637 45 1 0 5.152798 -1.174293 2.194846 46 1 0 3.064255 0.097229 -1.336105 47 1 0 7.280731 -0.446938 1.210454 48 1 0 5.210235 0.820147 -2.342794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755390 4.676627 0.000000 4 O 4.599878 4.266373 6.292666 0.000000 5 N 5.073753 3.506709 6.083410 2.957286 0.000000 6 N 2.560113 5.326232 8.705752 3.094913 4.810926 7 N 5.960639 4.643394 6.400521 2.824566 1.353465 8 N 7.159262 4.714082 5.975944 4.773192 2.188177 9 N 9.348026 12.813910 15.748254 9.486695 11.058750 10 C 3.851063 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107241 6.372497 2.392318 3.829919 12 C 3.663074 2.940685 6.368648 2.407097 1.449622 13 C 5.014813 2.369916 4.133590 2.419615 2.855133 14 C 3.920860 4.115195 6.398686 2.823937 5.019502 15 C 1.745041 4.151683 7.839016 3.014539 4.311870 16 C 5.234252 1.352246 3.588348 3.734388 3.369583 17 C 6.251328 3.613604 3.610506 2.745980 3.613020 18 C 2.534341 6.247153 9.962955 4.362999 5.656175 19 C 6.542590 2.333214 2.343799 4.864677 4.395182 20 C 7.400048 4.108181 2.353821 4.133921 4.586300 21 C 5.942900 3.577104 5.813199 4.189433 1.340483 22 C 1.715558 6.006596 10.146988 5.111235 5.867963 23 C 7.497707 3.587464 1.341106 4.989530 4.889808 24 C 3.981609 7.622083 11.115790 5.148927 6.606859 25 C 7.097837 5.188864 6.301248 4.032960 2.089257 26 C 4.705625 8.724198 12.422810 6.530666 7.789161 27 C 4.968939 8.020929 11.039588 4.835916 6.609438 28 C 6.079611 9.992389 13.521583 7.446519 8.794943 29 C 6.287199 9.382077 12.256460 6.007881 7.765194 30 C 6.759434 10.288449 13.446923 7.222887 8.784993 31 C 8.190469 11.681322 14.707510 8.451312 10.023232 32 H 2.775270 2.360168 6.080139 3.304471 4.075731 33 H 3.334508 3.904185 7.419201 2.568669 2.075251 34 H 3.346101 2.317263 6.386458 3.352839 2.059632 35 H 4.387971 4.966385 6.945098 2.534457 5.202464 36 H 4.787569 3.924798 5.467771 3.116385 5.151488 37 H 3.827524 4.629190 7.092698 3.850282 5.928581 38 H 5.212927 4.584284 6.350684 0.972467 2.488860 39 H 6.458475 4.491685 4.493316 2.328617 3.847628 40 H 6.949000 2.570441 2.608380 5.836211 5.085392 41 H 8.352868 5.191095 2.597629 4.752814 5.391912 42 H 5.822990 3.152997 5.825066 4.845593 2.128032 43 H 2.452442 6.815675 11.105715 6.150799 6.683456 44 H 8.043882 6.190916 6.756452 4.633710 3.130110 45 H 4.439283 8.714757 12.667109 7.041151 8.081648 46 H 4.898205 7.387426 10.111406 3.882228 5.891588 47 H 6.780241 10.858765 14.518130 8.493303 9.731434 48 H 7.108248 9.845563 12.366879 6.148364 8.026297 6 7 8 9 10 6 N 0.000000 7 N 5.130275 0.000000 8 N 6.980014 2.254789 0.000000 9 N 7.612557 10.698016 12.768008 0.000000 10 C 3.203398 2.980922 4.424078 10.334331 0.000000 11 C 2.491434 4.471340 5.864657 10.046187 1.558373 12 C 3.551124 2.430203 3.603352 10.353339 1.548998 13 C 4.652178 3.361867 4.203308 11.780283 1.536037 14 C 3.034536 5.407033 6.926103 10.127953 2.553819 15 C 1.297429 4.929543 6.487640 8.869567 2.546990 16 C 5.509468 4.205447 4.389645 12.885847 2.574302 17 C 5.475756 3.644288 4.509879 12.167618 2.548415 18 C 1.379286 6.027076 7.802557 6.864831 4.411206 19 C 6.842346 5.099641 4.860055 14.184232 3.864217 20 C 6.815269 4.634699 4.967849 13.523850 3.842662 21 C 6.049110 2.199935 1.323611 12.300910 3.533926 22 C 2.314163 6.502333 7.985052 7.766140 4.791678 23 C 7.380641 5.253406 5.111339 14.449678 4.328429 24 C 2.458217 6.738716 8.669631 5.389338 5.515991 25 C 6.440682 1.321883 1.355364 11.802810 4.085029 26 C 3.736022 7.974331 9.821200 4.831787 6.818832 27 C 2.841348 6.461813 8.566234 4.832338 5.546889 28 C 4.873833 8.821044 10.747638 3.509328 7.912092 29 C 4.223943 7.475578 9.609715 3.509784 6.841068 30 C 5.069638 8.599603 10.652095 2.595178 7.922585 31 C 6.470778 9.730586 11.798718 1.159995 9.244070 32 H 3.327951 4.961058 5.978745 10.940140 2.140764 33 H 2.963716 2.720383 4.198923 9.368143 2.164691 34 H 3.990870 3.305023 3.917091 10.997586 2.197736 35 H 2.808401 5.334566 7.110491 9.347197 2.829943 36 H 4.068597 5.512337 6.830481 11.091661 2.771301 37 H 3.275030 6.411618 7.883655 10.194447 3.500352 38 H 3.769388 1.992605 4.082463 9.652692 1.934929 39 H 5.246960 3.539900 4.826338 11.463891 2.713423 40 H 7.577860 5.922486 5.387746 15.027258 4.725764 41 H 7.554750 5.218165 5.569280 13.929846 4.711396 42 H 6.375051 3.227743 2.152829 12.896954 3.924983 43 H 3.356721 7.350457 8.732452 7.730755 5.807834 44 H 7.161899 2.101101 2.150392 12.001480 4.923955 45 H 4.090999 8.430949 10.131263 5.633760 7.126055 46 H 2.472451 5.646703 7.817586 5.649995 4.744230 47 H 5.836493 9.802091 11.669245 3.492063 8.899978 48 H 4.856363 7.560071 9.748447 3.492509 7.154060 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900587 3.870919 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837937 4.492071 17 C 3.567076 3.638467 1.394848 3.628316 4.912651 18 C 3.672787 4.411614 5.890162 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.861004 5.831814 20 C 4.744645 4.798008 2.438514 4.689438 6.168601 21 C 4.829773 2.528393 3.456408 6.032855 5.414048 22 C 3.915460 4.551111 6.182001 4.770532 2.436316 23 C 5.075505 5.073314 2.792492 5.193672 6.529370 24 C 4.941022 5.523452 7.021080 5.352737 3.585954 25 C 5.612395 3.475155 4.082749 6.531269 6.171758 26 C 6.160047 6.702978 8.326556 6.588473 4.722500 27 C 5.225905 5.710133 7.008898 5.442232 4.126466 28 C 7.353925 7.816611 9.424305 7.674049 5.972483 29 C 6.587289 6.980504 8.277381 6.710110 5.511159 30 C 7.538319 7.938234 9.403748 7.727725 6.302813 31 C 8.919026 9.261863 10.705482 9.041728 7.719918 32 H 1.093368 2.820442 2.635096 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072405 35 H 2.167554 4.191486 3.541535 1.090542 2.755609 36 H 2.171109 4.245529 2.704382 1.092563 3.447505 37 H 2.163675 4.706014 4.018086 1.092474 2.726289 38 H 3.224477 2.424251 2.713649 3.780718 3.754852 39 H 3.754688 3.880222 2.130412 3.633859 4.938890 40 H 5.160677 5.067999 3.424297 5.641552 6.474506 41 H 5.625710 5.706007 3.422494 5.392212 7.024275 42 H 4.987966 2.864162 3.752806 6.272086 5.569134 43 H 4.950313 5.421728 7.181568 5.813780 3.495954 44 H 6.467524 4.458265 4.880725 7.254566 7.021150 45 H 6.338547 6.920704 8.607355 6.861632 4.845952 46 H 4.582939 5.062927 6.147807 4.727817 3.726467 47 H 8.289242 8.742354 10.415585 8.629899 6.866054 48 H 7.054466 7.380002 8.513175 7.064696 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796717 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512282 4.146550 6.839056 4.231708 4.779643 22 C 6.655568 7.280652 1.367525 8.010991 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900559 7.769794 1.475712 9.254077 9.142634 25 C 4.684462 4.172290 7.311647 5.295921 4.835150 26 C 9.124129 9.134329 2.510017 10.489402 10.501573 27 C 8.073742 7.529227 2.484027 9.380210 8.907352 28 C 10.313419 10.123091 3.780479 11.671385 11.503200 29 C 9.392531 8.694765 3.763652 10.680778 10.061237 30 C 10.435007 9.928208 4.269688 11.759727 11.305442 31 C 11.782743 11.147587 5.704849 13.092445 12.514356 32 H 2.751607 3.851135 4.310072 3.981716 4.821360 33 H 4.138240 4.472318 3.619740 5.461278 5.724284 34 H 2.923682 4.160079 4.698833 4.202641 5.157659 35 H 4.564357 3.834106 4.110073 5.586237 4.990226 36 H 3.375664 3.006518 5.356524 4.162634 3.855307 37 H 4.557293 4.631801 4.321661 5.525756 5.585541 38 H 3.997459 2.872342 4.913095 5.045453 4.186701 39 H 3.350802 1.082976 6.587391 3.865986 2.145375 40 H 2.151581 3.865431 8.647426 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413524 4.633197 7.090581 4.060044 5.146677 43 H 7.572858 8.317721 2.212360 8.918018 9.575064 44 H 5.568932 4.711321 8.037563 6.063928 5.265379 45 H 9.262042 9.535400 2.740323 10.627925 10.875488 46 H 7.296793 6.558429 2.673268 8.561099 7.928198 47 H 11.252777 11.158095 4.654791 12.618397 12.535920 48 H 9.717865 8.765485 4.630822 10.952265 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887878 0.000000 23 C 4.793422 8.844293 0.000000 24 C 7.843002 2.537890 9.783419 0.000000 25 C 2.091290 7.716084 5.337621 8.015729 0.000000 26 C 8.968708 3.031561 11.090656 1.400533 9.219005 27 C 7.911862 3.763485 9.721621 1.400282 7.722775 28 C 9.999161 4.411652 12.189206 2.421700 10.038008 29 C 9.059650 4.946474 10.951972 2.422021 8.678028 30 C 10.041072 5.207923 12.127720 2.794161 9.793655 31 C 11.273069 6.619127 13.399418 4.229344 10.874238 32 H 4.832732 4.221098 4.846599 5.693979 5.970466 33 H 3.238945 3.841593 6.110544 4.617468 3.884540 34 H 2.644526 4.519288 5.146418 5.957391 4.136241 35 H 6.343437 4.880624 5.735282 4.918605 6.513560 36 H 6.019891 5.791767 4.337522 6.413354 6.495723 37 H 6.910563 4.657001 5.955661 5.393447 7.551916 38 H 3.704657 5.656268 5.087346 5.588751 3.184480 39 H 4.595845 7.261609 3.369155 7.389790 4.182832 40 H 4.722241 8.516204 2.161390 9.973712 6.026513 41 H 5.584053 9.420637 2.144255 9.811985 5.308935 42 H 1.080325 6.935640 4.875535 8.213642 3.150649 43 H 7.626901 1.079885 9.814545 2.942671 8.520673 44 H 3.135550 8.553166 5.900942 8.605788 1.080411 45 H 9.184406 2.744559 11.344308 2.162202 9.659473 46 H 7.222046 4.025516 8.807347 2.146585 6.913799 47 H 10.899317 5.074801 13.184724 3.404352 11.000571 48 H 9.327005 5.884767 11.093228 3.404991 8.707442 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803826 6.149360 8.073738 7.527827 8.391052 33 H 5.757613 4.828352 6.832259 6.066955 6.965573 34 H 7.023567 6.362639 8.230837 7.672732 8.517482 35 H 6.212391 4.762354 7.163767 5.942920 7.048851 36 H 7.669811 6.423114 8.738888 7.661797 8.736563 37 H 6.492467 5.654707 7.606923 6.901333 7.786413 38 H 6.948244 5.177875 7.789925 6.254233 7.489517 39 H 8.782829 6.971211 9.663839 8.044083 9.336610 40 H 11.151022 10.207413 12.381737 11.535239 12.558776 41 H 11.193728 9.449267 12.122596 10.524530 11.819431 42 H 9.271013 8.448513 10.383652 9.653913 10.558261 43 H 2.929458 4.299326 4.257882 5.300024 5.282869 44 H 9.812820 8.162291 10.524544 8.998441 10.153318 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279960 3.311366 0.000000 34 H 9.881787 2.593477 1.778241 0.000000 35 H 8.298198 3.058453 4.283872 4.731155 0.000000 36 H 10.024266 2.492571 4.743947 4.530552 1.775879 37 H 9.105311 2.474347 4.898132 4.856639 1.774418 38 H 8.656532 4.034875 2.572728 3.479123 3.481583 39 H 10.487018 4.307074 4.508512 4.617227 3.520239 40 H 13.918207 4.511741 6.141408 4.678047 6.461732 41 H 12.964787 5.797371 6.571422 6.157464 5.546202 42 H 11.838495 4.756463 3.632031 2.540594 6.742335 43 H 6.622781 5.156423 4.671946 5.293533 5.938726 44 H 11.138730 6.907504 4.774813 5.187907 7.120415 45 H 4.583628 6.828183 6.012257 7.076447 6.644634 46 H 4.597344 5.589883 4.283352 5.827661 3.960834 47 H 2.675813 8.947567 7.746818 9.088852 8.163826 48 H 2.675813 8.060008 6.517712 8.175787 6.188251 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980114 4.815737 0.000000 39 H 3.152694 4.691584 2.393513 0.000000 40 H 4.970415 6.179288 6.022931 4.948349 0.000000 41 H 4.520320 6.286944 4.733636 2.493933 4.298068 42 H 6.245957 7.042938 4.522040 5.253980 4.318952 43 H 6.830344 5.623610 6.644756 8.319436 9.355958 44 H 7.183447 8.308051 3.708322 4.557414 6.825444 45 H 7.949687 6.655095 7.500175 9.294541 11.201779 46 H 5.631682 5.100327 4.219302 5.944359 9.440608 47 H 9.706794 8.492854 8.836190 10.724674 13.291489 48 H 7.932243 7.349075 6.309635 8.009350 11.864009 41 42 43 44 45 41 H 0.000000 42 H 6.041811 0.000000 43 H 10.463841 7.606697 0.000000 44 H 5.539512 4.166573 9.360740 0.000000 45 H 11.637236 9.364812 2.295269 10.335017 0.000000 46 H 8.426143 7.827954 4.765969 7.323233 4.294927 47 H 13.175611 11.237205 4.714650 11.497365 2.454826 48 H 10.460100 10.014841 6.315953 8.904644 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241194667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820027578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2865 1257. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000003460 -0.000002307 2 9 0.000000388 -0.000002291 -0.000000412 3 9 -0.000000402 0.000001998 0.000000430 4 8 -0.000000302 0.000001707 0.000000569 5 7 0.000000152 -0.000000817 0.000003322 6 7 -0.000000008 -0.000000426 -0.000001627 7 7 0.000000124 0.000000701 0.000004308 8 7 0.000000107 -0.000000833 0.000005618 9 7 -0.000000308 0.000001920 -0.000000599 10 6 -0.000000075 0.000000195 0.000000203 11 6 0.000000049 -0.000000396 -0.000001732 12 6 0.000000239 -0.000001284 0.000001467 13 6 -0.000000134 0.000000642 0.000000290 14 6 -0.000000279 0.000001173 -0.000003060 15 6 0.000000185 -0.000001238 -0.000001880 16 6 0.000000190 -0.000000541 -0.000000083 17 6 -0.000000424 0.000002415 0.000000575 18 6 0.000000271 -0.000001511 -0.000001761 19 6 -0.000000024 -0.000000188 -0.000000006 20 6 -0.000000462 0.000002894 0.000000648 21 6 0.000000406 -0.000001846 0.000004172 22 6 0.000000510 -0.000003255 -0.000002159 23 6 -0.000000199 0.000001567 0.000000465 24 6 0.000000087 -0.000000807 -0.000001561 25 6 0.000000117 0.000000607 0.000005495 26 6 0.000000286 -0.000001734 -0.000002013 27 6 -0.000000159 0.000000879 -0.000000828 28 6 0.000000168 -0.000001036 -0.000001848 29 6 -0.000000211 0.000001581 -0.000000555 30 6 -0.000000101 0.000000604 -0.000001049 31 6 -0.000000389 0.000001320 -0.000000695 32 1 0.000000199 -0.000001407 -0.000002166 33 1 0.000000286 -0.000001488 0.000001614 34 1 0.000000467 -0.000002566 0.000001082 35 1 -0.000000442 0.000002167 -0.000002722 36 1 -0.000000378 0.000001747 -0.000003051 37 1 -0.000000217 0.000000699 -0.000004438 38 1 -0.000000231 0.000001795 0.000001926 39 1 -0.000000575 0.000003410 0.000000816 40 1 0.000000213 -0.000001183 -0.000000181 41 1 -0.000000722 0.000004235 0.000000950 42 1 0.000000544 -0.000002872 0.000003726 43 1 0.000000718 -0.000004375 -0.000002319 44 1 -0.000000143 0.000001655 0.000006579 45 1 0.000000477 -0.000003060 -0.000002602 46 1 -0.000000296 0.000001641 -0.000000466 47 1 0.000000255 -0.000001829 -0.000002144 48 1 -0.000000513 0.000002887 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006579 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000079 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 90 DE= 5.14D-11 DEPred=-1.21D-11 R=-4.26D+00 Trust test=-4.26D+00 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00183 0.00293 0.00315 0.00545 0.00650 Eigenvalues --- 0.00898 0.00965 0.01224 0.01461 0.01496 Eigenvalues --- 0.01742 0.01869 0.01968 0.02098 0.02106 Eigenvalues --- 0.02148 0.02162 0.02177 0.02196 0.02208 Eigenvalues --- 0.02212 0.02217 0.02231 0.02247 0.02259 Eigenvalues --- 0.02273 0.02284 0.02294 0.02321 0.02476 Eigenvalues --- 0.02517 0.02705 0.03000 0.03369 0.03947 Eigenvalues --- 0.04960 0.05264 0.05369 0.05570 0.05612 Eigenvalues --- 0.05705 0.05998 0.06465 0.06549 0.07099 Eigenvalues --- 0.07702 0.08289 0.08568 0.09313 0.12370 Eigenvalues --- 0.14492 0.15250 0.15473 0.15942 0.15967 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16034 0.16086 0.16175 0.16452 0.17104 Eigenvalues --- 0.17505 0.19627 0.20429 0.21976 0.22172 Eigenvalues --- 0.22868 0.22956 0.23252 0.23854 0.24014 Eigenvalues --- 0.24235 0.24717 0.24843 0.24995 0.25194 Eigenvalues --- 0.25604 0.25858 0.26410 0.26630 0.27392 Eigenvalues --- 0.28685 0.29294 0.29940 0.30699 0.32048 Eigenvalues --- 0.32581 0.32814 0.33960 0.34513 0.34525 Eigenvalues --- 0.34615 0.34666 0.34861 0.35031 0.35115 Eigenvalues --- 0.35462 0.35489 0.35562 0.35610 0.35652 Eigenvalues --- 0.35733 0.35813 0.36043 0.36066 0.36218 Eigenvalues --- 0.36685 0.40459 0.41533 0.42172 0.42633 Eigenvalues --- 0.43006 0.43550 0.44197 0.45957 0.46445 Eigenvalues --- 0.46583 0.46846 0.47548 0.47802 0.47953 Eigenvalues --- 0.47982 0.49320 0.49770 0.50307 0.51998 Eigenvalues --- 0.52472 0.53554 0.55335 0.56507 0.61391 Eigenvalues --- 0.64523 0.65815 1.28847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.61498781D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44248 0.55752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 -0.00000 0.00000 -0.00000 1.89798 A35 1.89216 0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 -0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 0.00000 0.00001 -2.84318 D6 -0.75743 0.00000 0.00000 0.00000 0.00001 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00001 1.35576 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00001 -1.02795 D11 1.05841 -0.00000 -0.00000 -0.00000 -0.00001 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00000 -0.00001 3.12153 D13 1.97338 -0.00000 -0.00001 -0.00001 -0.00002 1.97336 D14 -2.22345 -0.00000 -0.00001 -0.00001 -0.00002 -2.22347 D15 -0.16032 -0.00000 -0.00001 -0.00001 -0.00002 -0.16034 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00001 -3.02901 D19 0.11911 -0.00000 0.00000 0.00000 0.00001 0.11912 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00001 -0.92119 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00001 1.25050 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00001 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00001 -2.99200 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00001 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00001 1.22535 D36 1.17485 -0.00000 -0.00000 -0.00000 -0.00001 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00001 -2.93666 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00001 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20380 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00000 -0.96994 D53 2.16521 -0.00000 -0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 D64 -1.22226 -0.00000 -0.00000 0.00000 -0.00000 -1.22227 D65 -2.17095 -0.00000 -0.00000 0.00000 -0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 0.00000 -0.00000 0.95997 D67 -0.10474 -0.00000 -0.00000 0.00000 -0.00000 -0.10474 D68 3.02617 -0.00000 -0.00000 0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 0.00000 0.01625 D75 0.00276 0.00000 -0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92627 -0.00000 -0.00000 0.00001 0.00001 -2.92626 D90 0.21695 -0.00000 -0.00000 0.00001 0.00001 0.21696 D91 0.22999 -0.00000 -0.00000 0.00001 0.00001 0.23000 D92 -2.90997 -0.00000 -0.00000 0.00001 0.00001 -2.90997 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 -0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.956629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763218 -1.701260 2.596206 2 9 0 -3.549683 -0.999955 1.766494 3 9 0 -6.991852 -0.956903 -1.399016 4 8 0 -0.814830 0.236519 -1.265609 5 7 0 -2.119243 2.019141 0.700682 6 7 0 1.555787 -1.052662 0.249860 7 7 0 -1.848959 2.725773 -0.421586 8 7 0 -3.658828 3.572149 0.623448 9 7 0 8.633202 0.990233 -1.670502 10 6 0 -1.514160 -0.222352 -0.134558 11 6 0 -0.878709 -1.580825 0.288858 12 6 0 -1.367238 0.817535 1.004057 13 6 0 -2.998764 -0.433028 -0.467691 14 6 0 -0.818961 -2.561854 -0.886500 15 6 0 0.489516 -1.408358 0.897834 16 6 0 -3.943040 -0.806165 0.487321 17 6 0 -3.470915 -0.247437 -1.767009 18 6 0 2.659048 -0.984246 1.074824 19 6 0 -5.286131 -0.988493 0.208128 20 6 0 -4.810070 -0.419750 -2.100280 21 6 0 -3.203858 2.529765 1.300489 22 6 0 2.417619 -1.300343 2.383227 23 6 0 -5.695388 -0.787376 -1.100675 24 6 0 3.954101 -0.573979 0.498418 25 6 0 -2.799302 3.644589 -0.422008 26 6 0 5.152293 -0.726639 1.207308 27 6 0 3.990538 -0.016964 -0.785792 28 6 0 6.357730 -0.323963 0.655547 29 6 0 5.190576 0.387214 -1.349126 30 6 0 6.379791 0.236084 -0.627263 31 6 0 7.625995 0.652876 -1.204335 32 1 0 -1.530184 -1.997602 1.061729 33 1 0 -0.313095 1.081636 1.107597 34 1 0 -1.735290 0.429398 1.952633 35 1 0 -0.160357 -2.178890 -1.666795 36 1 0 -1.815123 -2.714662 -1.308406 37 1 0 -0.436395 -3.527060 -0.546617 38 1 0 -1.012752 1.183316 -1.366076 39 1 0 -2.758120 0.033438 -2.532431 40 1 0 -5.983028 -1.275011 0.985250 41 1 0 -5.163970 -0.273245 -3.113408 42 1 0 -3.613224 2.120655 2.212712 43 1 0 3.102539 -1.307165 3.218086 44 1 0 -2.866912 4.390550 -1.200635 45 1 0 5.152803 -1.174303 2.194838 46 1 0 3.064254 0.097240 -1.336101 47 1 0 7.280736 -0.446955 1.210441 48 1 0 5.210233 0.820151 -2.342795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447624 0.000000 3 F 8.755396 4.676627 0.000000 4 O 4.599874 4.266373 6.292666 0.000000 5 N 5.073754 3.506716 6.083411 2.957285 0.000000 6 N 2.560114 5.326235 8.705750 3.094909 4.810931 7 N 5.960634 4.643405 6.400533 2.824567 1.353465 8 N 7.159267 4.714085 5.975928 4.773184 2.188177 9 N 9.348026 12.813917 15.748249 9.486692 11.058763 10 C 3.851063 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107237 6.372497 2.392318 3.829919 12 C 3.663074 2.940688 6.368647 2.407098 1.449622 13 C 5.014816 2.369915 4.133590 2.419615 2.855133 14 C 3.920861 4.115185 6.398681 2.823940 5.019502 15 C 1.745041 4.151685 7.839017 3.014536 4.311872 16 C 5.234258 1.352246 3.588348 3.734388 3.369587 17 C 6.251330 3.613604 3.610506 2.745980 3.613017 18 C 2.534341 6.247158 9.962956 4.362994 5.656181 19 C 6.542596 2.333214 2.343800 4.864678 4.395185 20 C 7.400052 4.108181 2.353821 4.133921 4.586297 21 C 5.942907 3.577105 5.813182 4.189426 1.340483 22 C 1.715558 6.006603 10.146992 5.111230 5.867968 23 C 7.497712 3.587464 1.341106 4.989530 4.889809 24 C 3.981609 7.622089 11.115789 5.148923 6.606867 25 C 7.097835 5.188873 6.301249 4.032955 2.089257 26 C 4.705625 8.724206 12.422810 6.530662 7.789173 27 C 4.968939 8.020933 11.039584 4.835912 6.609444 28 C 6.079612 9.992397 13.521582 7.446516 8.794956 29 C 6.287199 9.382082 12.256455 6.007877 7.765202 30 C 6.759434 10.288455 13.446920 7.222884 8.785005 31 C 8.190469 11.681329 14.707505 8.451309 10.023244 32 H 2.775271 2.360163 6.080143 3.304472 4.075729 33 H 3.334504 3.904186 7.419201 2.568671 2.075251 34 H 3.346107 2.317265 6.386456 3.352840 2.059632 35 H 4.387972 4.966376 6.945090 2.534460 5.202465 36 H 4.787569 3.924784 5.467764 3.116391 5.151487 37 H 3.827525 4.629179 7.092694 3.850285 5.928581 38 H 5.212919 4.584287 6.350689 0.972467 2.488858 39 H 6.458476 4.491685 4.493316 2.328617 3.847622 40 H 6.949007 2.570441 2.608380 5.836212 5.085396 41 H 8.352872 5.191095 2.597629 4.752814 5.391908 42 H 5.823002 3.152991 5.825038 4.845585 2.128032 43 H 2.452442 6.815684 11.105721 6.150794 6.683460 44 H 8.043879 6.190926 6.756458 4.633706 3.130110 45 H 4.439284 8.714765 12.667111 7.041148 8.081661 46 H 4.898204 7.387428 10.111401 3.882223 5.891590 47 H 6.780242 10.858774 14.518129 8.493301 9.731449 48 H 7.108248 9.845566 12.366872 6.148361 8.026304 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980018 2.254789 0.000000 9 N 7.612557 10.698018 12.768027 0.000000 10 C 3.203399 2.980925 4.424071 10.334333 0.000000 11 C 2.491434 4.471342 5.864652 10.046187 1.558373 12 C 3.551130 2.430202 3.603351 10.353352 1.548998 13 C 4.652178 3.361874 4.203297 11.780282 1.536037 14 C 3.034535 5.407036 6.926094 10.127950 2.553819 15 C 1.297429 4.929541 6.487641 8.869566 2.546990 16 C 5.509469 4.205458 4.389640 12.885850 2.574302 17 C 5.475754 3.644294 4.509859 12.167612 2.548415 18 C 1.379286 6.027073 7.802565 6.864831 4.411207 19 C 6.842346 5.099653 4.860047 14.184232 3.864217 20 C 6.815267 4.634707 4.967827 13.523843 3.842662 21 C 6.049117 2.199935 1.323611 12.300932 3.533919 22 C 2.314163 6.502328 7.985061 7.766140 4.791679 23 C 7.380640 5.253417 5.111323 14.449674 4.328429 24 C 2.458217 6.738715 8.669642 5.389338 5.515993 25 C 6.440681 1.321883 1.355364 11.802817 4.085027 26 C 3.736021 7.974332 9.821218 4.831787 6.818834 27 C 2.841348 6.461809 8.566241 4.832338 5.546890 28 C 4.873833 8.821046 10.747658 3.509328 7.912095 29 C 4.223943 7.475576 9.609725 3.509784 6.841070 30 C 5.069638 8.599603 10.652111 2.595178 7.922587 31 C 6.470778 9.730588 11.798736 1.159995 9.244072 32 H 3.327951 4.961059 5.978740 10.940140 2.140764 33 H 2.963724 2.720379 4.198926 9.368160 2.164691 34 H 3.990880 3.305023 3.917092 10.997603 2.197736 35 H 2.808400 5.334570 7.110482 9.347194 2.829943 36 H 4.068596 5.512343 6.830468 11.091657 2.771301 37 H 3.275028 6.411621 7.883647 10.194442 3.500352 38 H 3.769382 1.992605 4.082456 9.652688 1.934929 39 H 5.246957 3.539902 4.826315 11.463882 2.713423 40 H 7.577860 5.922499 5.387742 15.027260 4.725764 41 H 7.554747 5.218171 5.569254 13.929836 4.711396 42 H 6.375061 3.227743 2.152829 12.896983 3.924975 43 H 3.356721 7.350451 8.732464 7.730755 5.807835 44 H 7.161896 2.101101 2.150392 12.001482 4.923953 45 H 4.090998 8.430951 10.131284 5.633760 7.126057 46 H 2.472452 5.646697 7.817586 5.649995 4.744230 47 H 5.836492 9.802094 11.669268 3.492063 8.899981 48 H 4.856364 7.560068 9.748453 3.492509 7.154061 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075523 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166957 3.088394 1.393893 3.837929 4.492072 17 C 3.567078 3.638465 1.394848 3.628317 4.912651 18 C 3.672787 4.411621 5.890163 4.293272 2.217671 19 C 4.447780 4.387820 2.448943 4.860996 5.831816 20 C 4.744647 4.798007 2.438514 4.689437 6.168601 21 C 4.829768 2.528393 3.456395 6.032847 5.414051 22 C 3.915460 4.551116 6.182003 4.770532 2.436316 23 C 5.075506 5.073314 2.792492 5.193667 6.529371 24 C 4.941022 5.523462 7.021080 5.352735 3.585954 25 C 5.612393 3.475155 4.082748 6.531266 6.171756 26 C 6.160046 6.702990 8.326557 6.588469 4.722500 27 C 5.225906 5.710141 7.008897 5.442232 4.126467 28 C 7.353925 7.816624 9.424306 7.674045 5.972483 29 C 6.587290 6.980514 8.277380 6.710110 5.511159 30 C 7.538319 7.938246 9.403747 7.727723 6.302813 31 C 8.919026 9.261876 10.705481 9.041725 7.719918 32 H 1.093368 2.820439 2.635098 2.149375 2.110274 33 H 2.842349 1.091645 3.462449 4.184178 2.624548 34 H 2.746430 1.088995 2.863234 4.224681 3.072411 35 H 2.167554 4.191489 3.541530 1.090542 2.755609 36 H 2.171109 4.245528 2.704378 1.092563 3.447505 37 H 2.163675 4.706014 4.018084 1.092474 2.726288 38 H 3.224477 2.424250 2.713652 3.780721 3.754847 39 H 3.754691 3.880220 2.130412 3.633864 4.938890 40 H 5.160675 5.068000 3.424297 5.641542 6.474508 41 H 5.625713 5.706005 3.422495 5.392212 7.024276 42 H 4.987960 2.864162 3.752787 6.272074 5.569139 43 H 4.950313 5.421733 7.181571 5.813780 3.495954 44 H 6.467523 4.458264 4.880726 7.254564 7.021147 45 H 6.338545 6.920717 8.607357 6.861626 4.845952 46 H 4.582940 5.062933 6.147805 4.727820 3.726468 47 H 8.289241 8.742368 10.415587 8.629893 6.866054 48 H 7.054466 7.380011 8.513173 7.064697 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796716 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512273 4.146531 6.839068 4.231697 4.779622 22 C 6.655573 7.280653 1.367525 8.010996 8.550833 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900562 7.769791 1.475712 9.254079 9.142631 25 C 4.684466 4.172284 7.311648 5.295927 4.835146 26 C 9.124133 9.134326 2.510017 10.489405 10.501571 27 C 8.073743 7.529223 2.484027 9.380210 8.907346 28 C 10.313423 10.123088 3.780479 11.671387 11.503196 29 C 9.392531 8.694760 3.763652 10.680777 10.061230 30 C 10.435010 9.928204 4.269688 11.759728 11.305436 31 C 11.782745 11.147581 5.704849 13.092445 12.514349 32 H 2.751607 3.851140 4.310072 3.981717 4.821365 33 H 4.138241 4.472318 3.619748 5.461279 5.724283 34 H 2.923682 4.160077 4.698845 4.202640 5.157657 35 H 4.564349 3.834103 4.110072 5.586227 4.990221 36 H 3.375652 3.006520 5.356522 4.162623 3.855306 37 H 4.557286 4.631803 4.321659 5.525749 5.585541 38 H 3.997463 2.872345 4.913088 5.045458 4.186705 39 H 3.350802 1.082976 6.587388 3.865986 2.145375 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413506 4.633173 7.090599 4.060021 5.146649 43 H 7.572864 8.317722 2.212360 8.918025 9.575066 44 H 5.568940 4.711318 8.037560 6.063937 5.265378 45 H 9.262047 9.535399 2.740323 10.627929 10.875487 46 H 7.296792 6.558423 2.673268 8.561097 7.928191 47 H 11.252782 11.158092 4.654791 12.618401 12.535917 48 H 9.717864 8.765478 4.630822 10.952263 10.099636 21 22 23 24 25 21 C 0.000000 22 C 6.887891 0.000000 23 C 4.793405 8.844296 0.000000 24 C 7.843017 2.537890 9.783418 0.000000 25 C 2.091290 7.716084 5.337622 8.015732 0.000000 26 C 8.968729 3.031561 11.090656 1.400533 9.219012 27 C 7.911873 3.763484 9.721617 1.400282 7.722774 28 C 9.999184 4.411652 12.189205 2.421700 10.038016 29 C 9.059664 4.946473 10.951968 2.422021 8.678029 30 C 10.041092 5.207923 12.127717 2.794161 9.793660 31 C 11.273090 6.619127 13.399414 4.229344 10.874245 32 H 4.832726 4.221098 4.846603 5.693979 5.970465 33 H 3.238949 3.841595 6.110544 4.617480 3.884539 34 H 2.644527 4.519299 5.146416 5.957405 4.136242 35 H 6.343430 4.880623 5.735274 4.918603 6.513557 36 H 6.019878 5.791767 4.337515 6.413352 6.495720 37 H 6.910555 4.657000 5.955657 5.393444 7.551914 38 H 3.704651 5.656260 5.087351 5.588744 3.184476 39 H 4.595825 7.261607 3.369155 7.389785 4.182821 40 H 4.722233 8.516211 2.161390 9.973715 6.026521 41 H 5.584030 9.420638 2.144255 9.811980 5.308927 42 H 1.080325 6.935659 4.875508 8.213664 3.150650 43 H 7.626916 1.079885 9.814550 2.942671 8.520674 44 H 3.135550 8.553162 5.900947 8.605786 1.080411 45 H 9.184430 2.744560 11.344310 2.162202 9.659482 46 H 7.222050 4.025515 8.807343 2.146585 6.913793 47 H 10.899343 5.074802 13.184723 3.404352 11.000582 48 H 9.327016 5.884766 11.093222 3.404991 8.707441 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803825 6.149360 8.073738 7.527828 8.391052 33 H 5.757627 4.828364 6.832274 6.066969 6.965588 34 H 7.023584 6.362650 8.230855 7.672745 8.517498 35 H 6.212387 4.762355 7.163762 5.942920 7.048849 36 H 7.669808 6.423115 8.738884 7.661797 8.736560 37 H 6.492460 5.654707 7.606916 6.901331 7.786408 38 H 6.948239 5.177868 7.789921 6.254227 7.489512 39 H 8.782824 6.971204 9.663833 8.044075 9.336603 40 H 11.151027 10.207414 12.381741 11.535239 12.558778 41 H 11.193723 9.449259 12.122590 10.524521 11.819423 42 H 9.271042 8.448529 10.383682 9.653932 10.558287 43 H 2.929459 4.299325 4.257883 5.300023 5.282869 44 H 9.812822 8.162285 10.524546 8.998437 10.153318 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279976 3.311362 0.000000 34 H 9.881804 2.593474 1.778241 0.000000 35 H 8.298195 3.058453 4.283878 4.731157 0.000000 36 H 10.024263 2.492571 4.743948 4.530548 1.775879 37 H 9.105305 2.474347 4.898133 4.856639 1.774418 38 H 8.656528 4.034875 2.572726 3.479122 3.481586 39 H 10.487010 4.307080 4.508511 4.617225 3.520240 40 H 13.918209 4.511741 6.141409 4.678047 6.461721 41 H 12.964778 5.797377 6.571421 6.157461 5.546198 42 H 11.838523 4.756454 3.632037 2.540596 6.742325 43 H 6.622781 5.156423 4.671947 5.293544 5.938726 44 H 11.138731 6.907504 4.774811 5.187908 7.120413 45 H 4.583628 6.828182 6.012271 7.076465 6.644628 46 H 4.597344 5.589885 4.283361 5.827669 3.960838 47 H 2.675813 8.947566 7.746834 9.088871 8.163820 48 H 2.675813 8.060009 6.517725 8.175799 6.188252 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980121 4.815739 0.000000 39 H 3.152703 4.691590 2.393515 0.000000 40 H 4.970401 6.179278 6.022936 4.948349 0.000000 41 H 4.520323 6.286947 4.733640 2.493933 4.298068 42 H 6.245937 7.042927 4.522033 5.253956 4.318933 43 H 6.830343 5.623609 6.644747 8.319434 9.355967 44 H 7.183447 8.308050 3.708318 4.557405 6.825456 45 H 7.949681 6.655086 7.500170 9.294537 11.201785 46 H 5.631685 5.100331 4.219294 5.944351 9.440607 47 H 9.706789 8.492845 8.836186 10.724668 13.291495 48 H 7.932245 7.349076 6.309629 8.009341 11.864008 41 42 43 44 45 41 H 0.000000 42 H 6.041781 0.000000 43 H 10.463841 7.606721 0.000000 44 H 5.539509 4.166574 9.360737 0.000000 45 H 11.637233 9.364844 2.295272 10.335021 0.000000 46 H 8.426135 7.827963 4.765967 7.323223 4.294927 47 H 13.175605 11.237239 4.714651 11.497370 2.454827 48 H 10.460089 10.014857 6.315952 8.904637 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241126455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819959133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2553 210. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 -0.000003491 -0.000002324 2 9 0.000000389 -0.000002246 -0.000000354 3 9 -0.000000354 0.000002024 0.000000464 4 8 -0.000000314 0.000001651 0.000000618 5 7 0.000000148 -0.000000938 0.000003256 6 7 -0.000000012 -0.000000433 -0.000001559 7 7 -0.000000158 0.000000399 0.000003947 8 7 0.000000429 -0.000000696 0.000005736 9 7 -0.000000445 0.000001919 -0.000000498 10 6 0.000000011 0.000000159 0.000000214 11 6 0.000000025 -0.000000363 -0.000001780 12 6 0.000000294 -0.000001367 0.000001474 13 6 -0.000000107 0.000000677 0.000000226 14 6 -0.000000267 0.000001154 -0.000003089 15 6 0.000000231 -0.000001221 -0.000001892 16 6 0.000000138 -0.000000560 -0.000000026 17 6 -0.000000416 0.000002398 0.000000566 18 6 0.000000226 -0.000001486 -0.000001787 19 6 -0.000000054 -0.000000128 -0.000000046 20 6 -0.000000484 0.000002852 0.000000679 21 6 0.000000430 -0.000001541 0.000004258 22 6 0.000000552 -0.000003277 -0.000002157 23 6 -0.000000216 0.000001577 0.000000442 24 6 0.000000129 -0.000000827 -0.000001558 25 6 -0.000000028 0.000000619 0.000005645 26 6 0.000000250 -0.000001733 -0.000002066 27 6 -0.000000180 0.000000863 -0.000000822 28 6 0.000000084 -0.000001067 -0.000001710 29 6 -0.000000323 0.000001556 -0.000000568 30 6 -0.000000199 0.000000609 -0.000001006 31 6 -0.000000028 0.000001406 -0.000000892 32 1 0.000000192 -0.000001403 -0.000002152 33 1 0.000000305 -0.000001474 0.000001629 34 1 0.000000450 -0.000002553 0.000001080 35 1 -0.000000438 0.000002174 -0.000002714 36 1 -0.000000374 0.000001739 -0.000003057 37 1 -0.000000210 0.000000697 -0.000004453 38 1 -0.000000279 0.000001819 0.000001904 39 1 -0.000000561 0.000003366 0.000000791 40 1 0.000000213 -0.000001148 -0.000000181 41 1 -0.000000712 0.000004213 0.000000946 42 1 0.000000588 -0.000002824 0.000003784 43 1 0.000000720 -0.000004367 -0.000002324 44 1 -0.000000161 0.000001616 0.000006572 45 1 0.000000477 -0.000003056 -0.000002584 46 1 -0.000000290 0.000001608 -0.000000476 47 1 0.000000289 -0.000001794 -0.000002130 48 1 -0.000000492 0.000002900 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000100 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 91 DE= -1.46D-11 DEPred=-1.96D-11 R= 7.44D-01 Trust test= 7.44D-01 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00174 0.00305 0.00372 0.00501 0.00660 Eigenvalues --- 0.00880 0.00977 0.01173 0.01459 0.01509 Eigenvalues --- 0.01750 0.01878 0.01975 0.02100 0.02104 Eigenvalues --- 0.02147 0.02162 0.02175 0.02196 0.02207 Eigenvalues --- 0.02213 0.02218 0.02235 0.02246 0.02257 Eigenvalues --- 0.02273 0.02282 0.02290 0.02321 0.02468 Eigenvalues --- 0.02513 0.02699 0.03058 0.03409 0.03994 Eigenvalues --- 0.04979 0.05238 0.05276 0.05553 0.05612 Eigenvalues --- 0.05697 0.06019 0.06440 0.06536 0.06981 Eigenvalues --- 0.07746 0.08352 0.08554 0.09313 0.12307 Eigenvalues --- 0.14645 0.15262 0.15541 0.15946 0.15976 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16009 Eigenvalues --- 0.16037 0.16091 0.16169 0.16442 0.17104 Eigenvalues --- 0.17692 0.19570 0.20049 0.21995 0.22201 Eigenvalues --- 0.22880 0.23079 0.23369 0.23971 0.24095 Eigenvalues --- 0.24268 0.24788 0.24842 0.24999 0.25174 Eigenvalues --- 0.25708 0.25865 0.26361 0.26805 0.27274 Eigenvalues --- 0.28642 0.29257 0.29969 0.30570 0.32112 Eigenvalues --- 0.32431 0.32923 0.33592 0.34517 0.34526 Eigenvalues --- 0.34609 0.34665 0.34710 0.34965 0.35157 Eigenvalues --- 0.35434 0.35490 0.35565 0.35594 0.35660 Eigenvalues --- 0.35746 0.35828 0.36049 0.36077 0.36251 Eigenvalues --- 0.36427 0.40607 0.41414 0.42193 0.42655 Eigenvalues --- 0.43029 0.43549 0.44380 0.46038 0.46431 Eigenvalues --- 0.46606 0.46827 0.47564 0.47814 0.47963 Eigenvalues --- 0.47966 0.49364 0.50040 0.50377 0.52021 Eigenvalues --- 0.52494 0.53569 0.55318 0.56559 0.61180 Eigenvalues --- 0.64275 0.65343 1.28948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.09274921D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74487148D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64663 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91845 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00001 0.00001 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 -0.00003 -0.00003 -2.84321 D6 -0.75743 -0.00000 0.00000 -0.00003 -0.00003 -0.75746 D7 1.35576 -0.00000 0.00000 -0.00003 -0.00003 1.35573 D8 3.03743 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00003 0.00003 -1.02792 D11 1.05841 0.00000 0.00000 0.00002 0.00002 1.05843 D12 3.12153 0.00000 0.00000 0.00002 0.00002 3.12156 D13 1.97336 0.00000 0.00000 0.00004 0.00004 1.97340 D14 -2.22347 0.00000 0.00000 0.00004 0.00004 -2.22343 D15 -0.16034 0.00000 0.00000 0.00004 0.00004 -0.16030 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 0.00000 -0.00001 -0.00001 -3.02903 D19 0.11912 -0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00001 -0.00001 -3.13798 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00001 0.00001 -0.92117 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 -0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99198 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82029 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93664 D38 -0.89100 -0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23016 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00001 0.00001 -2.99823 D43 1.20080 -0.00000 0.00000 0.00001 0.00001 1.20081 D44 -0.90640 0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88804 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97218 0.00000 0.00000 0.00001 0.00001 -2.97217 D47 1.20380 0.00000 0.00000 0.00001 0.00001 1.20382 D48 -3.07156 0.00000 0.00000 0.00002 0.00002 -3.07154 D49 0.06358 0.00000 0.00000 0.00002 0.00002 0.06360 D50 1.14876 0.00000 0.00000 0.00002 0.00002 1.14878 D51 -1.99929 -0.00000 0.00000 0.00002 0.00002 -1.99927 D52 -0.96994 0.00000 0.00000 0.00002 0.00002 -0.96992 D53 2.16520 0.00000 0.00000 0.00002 0.00002 2.16522 D54 1.11856 -0.00000 0.00000 0.00001 0.00001 1.11857 D55 -0.98382 -0.00000 0.00000 0.00001 0.00001 -0.98381 D56 -3.07150 -0.00000 0.00000 0.00001 0.00001 -3.07150 D57 -1.07254 0.00000 0.00000 0.00001 0.00001 -1.07253 D58 3.10827 0.00000 0.00000 0.00001 0.00001 3.10828 D59 1.02059 0.00000 0.00000 0.00001 0.00001 1.02059 D60 -3.12415 0.00000 0.00000 0.00001 0.00001 -3.12414 D61 1.05666 0.00000 0.00000 0.00001 0.00001 1.05666 D62 -1.03102 0.00000 0.00000 0.00001 0.00001 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.92999 D64 -1.22227 0.00000 0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 -0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95997 0.00000 0.00000 -0.00000 -0.00000 0.95996 D67 -0.10474 0.00000 0.00000 -0.00001 -0.00001 -0.10475 D68 3.02617 0.00000 0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92626 -0.00000 0.00000 -0.00007 -0.00007 -2.92634 D90 0.21696 -0.00000 0.00000 -0.00008 -0.00008 0.21688 D91 0.23000 -0.00000 0.00000 -0.00007 -0.00007 0.22993 D92 -2.90997 -0.00000 0.00000 -0.00008 -0.00008 -2.91004 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 -0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.716467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763205 -1.701278 2.596186 2 9 0 -3.549681 -0.999924 1.766494 3 9 0 -6.991858 -0.956886 -1.399007 4 8 0 -0.814833 0.236523 -1.265625 5 7 0 -2.119233 2.019132 0.700694 6 7 0 1.555786 -1.052672 0.249847 7 7 0 -1.848992 2.725760 -0.421586 8 7 0 -3.658806 3.572157 0.623529 9 7 0 8.633206 0.990238 -1.670482 10 6 0 -1.514158 -0.222353 -0.134573 11 6 0 -0.878710 -1.580831 0.288830 12 6 0 -1.367222 0.817526 1.004048 13 6 0 -2.998765 -0.433023 -0.467698 14 6 0 -0.818957 -2.561849 -0.886538 15 6 0 0.489512 -1.408371 0.897814 16 6 0 -3.943042 -0.806144 0.487320 17 6 0 -3.470919 -0.247445 -1.767018 18 6 0 2.659042 -0.984254 1.074816 19 6 0 -5.286133 -0.988468 0.208133 20 6 0 -4.810076 -0.419755 -2.100283 21 6 0 -3.203815 2.529770 1.300551 22 6 0 2.417605 -1.300353 2.383218 23 6 0 -5.695393 -0.787363 -1.100672 24 6 0 3.954098 -0.573983 0.498418 25 6 0 -2.799326 3.644586 -0.421966 26 6 0 5.152277 -0.726558 1.207349 27 6 0 3.990551 -0.017050 -0.785827 28 6 0 6.357716 -0.323880 0.655592 29 6 0 5.190591 0.387129 -1.349157 30 6 0 6.379791 0.236084 -0.627254 31 6 0 7.625996 0.652878 -1.204321 32 1 0 -1.530189 -1.997615 1.061694 33 1 0 -0.313077 1.081626 1.107572 34 1 0 -1.735257 0.429381 1.952627 35 1 0 -0.160344 -2.178879 -1.666824 36 1 0 -1.815116 -2.714647 -1.308455 37 1 0 -0.436398 -3.527059 -0.546660 38 1 0 -1.012777 1.183315 -1.366099 39 1 0 -2.758125 0.033417 -2.532445 40 1 0 -5.983032 -1.274973 0.985258 41 1 0 -5.163977 -0.273259 -3.113413 42 1 0 -3.613145 2.120664 2.212791 43 1 0 3.102519 -1.307178 3.218082 44 1 0 -2.866963 4.390546 -1.200591 45 1 0 5.152777 -1.174154 2.194910 46 1 0 3.064277 0.097089 -1.336168 47 1 0 7.280711 -0.446804 1.210519 48 1 0 5.210260 0.820001 -2.342854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755381 4.676626 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073736 3.506681 6.083412 2.957291 0.000000 6 N 2.560114 5.326237 8.705752 3.094917 4.810926 7 N 5.960636 4.643356 6.400493 2.824569 1.353464 8 N 7.159237 4.714043 5.975962 4.773211 2.188178 9 N 9.348027 12.813910 15.748257 9.486698 11.058754 10 C 3.851058 2.891717 5.669526 1.406734 2.467396 11 C 2.834481 3.107255 6.372495 2.392318 3.829918 12 C 3.663058 2.940677 6.368654 2.407096 1.449622 13 C 5.014806 2.369916 4.133589 2.419615 2.855133 14 C 3.920865 4.115221 6.398691 2.823935 5.019503 15 C 1.745041 4.151689 7.839013 3.014542 4.311866 16 C 5.234247 1.352245 3.588347 3.734389 3.369569 17 C 6.251318 3.613604 3.610506 2.745980 3.613036 18 C 2.534341 6.247152 9.962953 4.363000 5.656166 19 C 6.542583 2.333213 2.343799 4.864677 4.395171 20 C 7.400039 4.108181 2.353821 4.133922 4.586314 21 C 5.942868 3.577075 5.813231 4.189448 1.340483 22 C 1.715557 6.006590 10.146980 5.111233 5.867944 23 C 7.497699 3.587464 1.341106 4.989530 4.889811 24 C 3.981610 7.622082 11.115790 5.148929 6.606853 25 C 7.097826 5.188821 6.301229 4.032973 2.089256 26 C 4.705624 8.724188 12.422808 6.530661 7.789119 27 C 4.968943 8.020940 11.039592 4.835930 6.609482 28 C 6.079611 9.992380 13.521583 7.446515 8.794908 29 C 6.287203 9.382087 12.256464 6.007893 7.765234 30 C 6.759436 10.288448 13.446925 7.222890 8.784995 31 C 8.190470 11.681321 14.707512 8.451314 10.023235 32 H 2.775273 2.360186 6.080131 3.304469 4.075727 33 H 3.334502 3.904182 7.419204 2.568662 2.075252 34 H 3.346070 2.317260 6.386474 3.352838 2.059632 35 H 4.387971 4.966409 6.945112 2.534459 5.202470 36 H 4.787575 3.924832 5.467777 3.116377 5.151489 37 H 3.827533 4.629215 7.092696 3.850282 5.928581 38 H 5.212934 4.584272 6.350665 0.972467 2.488869 39 H 6.458466 4.491685 4.493315 2.328619 3.847654 40 H 6.948995 2.570443 2.608377 5.836212 5.085376 41 H 8.352858 5.191096 2.597630 4.752814 5.391932 42 H 5.822943 3.152979 5.825127 4.845608 2.128031 43 H 2.452440 6.815665 11.105705 6.150797 6.683434 44 H 8.043877 6.190869 6.756416 4.633722 3.130110 45 H 4.439282 8.714739 12.667107 7.041142 8.081577 46 H 4.898210 7.387448 10.111413 3.882256 5.891675 47 H 6.780240 10.858750 14.518128 8.493295 9.731378 48 H 7.108253 9.845579 12.366885 6.148383 8.026367 6 7 8 9 10 6 N 0.000000 7 N 5.130291 0.000000 8 N 6.980018 2.254790 0.000000 9 N 7.612556 10.698049 12.768020 0.000000 10 C 3.203399 2.980916 4.424086 10.334330 0.000000 11 C 2.491434 4.471338 5.864661 10.046185 1.558374 12 C 3.551117 2.430204 3.603352 10.353332 1.548998 13 C 4.652179 3.361847 4.203319 11.780284 1.536038 14 C 3.034533 5.407029 6.926115 10.127944 2.553820 15 C 1.297429 4.929549 6.487637 8.869566 2.546990 16 C 5.509472 4.205414 4.389632 12.885849 2.574304 17 C 5.475755 3.644281 4.509920 12.167621 2.548415 18 C 1.379286 6.027088 7.802547 6.864831 4.411203 19 C 6.842348 5.099605 4.860046 14.184233 3.864217 20 C 6.815269 4.634685 4.967890 13.523854 3.842662 21 C 6.049105 2.199935 1.323611 12.300905 3.533936 22 C 2.314163 6.502335 7.985025 7.766142 4.791672 23 C 7.380643 5.253379 5.111357 14.449681 4.328430 24 C 2.458217 6.738736 8.669627 5.389338 5.515990 25 C 6.440696 1.321883 1.355364 11.802844 4.085030 26 C 3.736028 7.974315 9.821149 4.831786 6.818822 27 C 2.841340 6.461884 8.566291 4.832338 5.546900 28 C 4.873838 8.821036 10.747596 3.509328 7.912084 29 C 4.223937 7.475648 9.609771 3.509785 6.841077 30 C 5.069637 8.599632 10.652102 2.595178 7.922584 31 C 6.470777 9.730618 11.798728 1.159995 9.244069 32 H 3.327951 4.961051 5.978742 10.940139 2.140763 33 H 2.963708 2.720393 4.198922 9.368132 2.164690 34 H 3.990853 3.305024 3.917089 10.997568 2.197737 35 H 2.808393 5.334570 7.110511 9.347183 2.829947 36 H 4.068593 5.512324 6.830495 11.091648 2.771300 37 H 3.275029 6.411616 7.883662 10.194443 3.500353 38 H 3.769407 1.992611 4.082481 9.652715 1.934926 39 H 5.246957 3.539910 4.826394 11.463895 2.713422 40 H 7.577864 5.922445 5.387722 15.027260 4.725766 41 H 7.554748 5.218158 5.569336 13.929850 4.711396 42 H 6.375034 3.227742 2.152829 12.896929 3.924996 43 H 3.356722 7.350459 8.732419 7.730761 5.807827 44 H 7.161920 2.101101 2.150393 12.001532 4.923953 45 H 4.091011 8.430904 10.131174 5.633758 7.126039 46 H 2.472435 5.646821 7.817695 5.649995 4.744254 47 H 5.836500 9.802062 11.669174 3.492062 8.899965 48 H 4.856354 7.560174 9.748544 3.492510 7.154076 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526744 2.528209 0.000000 14 C 1.532140 3.910893 3.075531 0.000000 15 C 1.507526 2.900580 3.870918 2.495298 0.000000 16 C 3.166965 3.088392 1.393893 3.837954 4.492073 17 C 3.567068 3.638476 1.394847 3.628307 4.912646 18 C 3.672787 4.411600 5.890160 4.293273 2.217671 19 C 4.447785 4.387820 2.448942 4.861018 5.831814 20 C 4.744639 4.798018 2.438515 4.689432 6.168596 21 C 4.829776 2.528393 3.456427 6.032867 5.414039 22 C 3.915459 4.551092 6.181994 4.770535 2.436316 23 C 5.075504 5.073320 2.792492 5.193677 6.529368 24 C 4.941022 5.523441 7.021079 5.352734 3.585955 25 C 5.612395 3.475156 4.082739 6.531273 6.171762 26 C 6.160053 6.702939 8.326550 6.588496 4.722505 27 C 5.225897 5.710157 7.008907 5.442197 4.126462 28 C 7.353930 7.816577 9.424300 7.674066 5.972487 29 C 6.587281 6.980524 8.277389 6.710078 5.511156 30 C 7.538317 7.938226 9.403748 7.727718 6.302813 31 C 8.919023 9.261855 10.705482 9.041719 7.719917 32 H 1.093368 2.820443 2.635091 2.149376 2.110275 33 H 2.842351 1.091645 3.462450 4.184172 2.624544 34 H 2.746425 1.088995 2.863245 4.224680 3.072387 35 H 2.167554 4.191486 3.541547 1.090542 2.755605 36 H 2.171109 4.245530 2.704387 1.092563 3.447505 37 H 2.163675 4.706012 4.018087 1.092474 2.726290 38 H 3.224479 2.424258 2.713635 3.780713 3.754864 39 H 3.754676 3.880235 2.130412 3.633839 4.938884 40 H 5.160685 5.067999 3.424297 5.641573 6.474509 41 H 5.625701 5.706018 3.422495 5.392199 7.024269 42 H 4.987969 2.864158 3.752839 6.272101 5.569115 43 H 4.950312 5.421706 7.181560 5.813783 3.495954 44 H 6.467524 4.458265 4.880709 7.254568 7.021158 45 H 6.338561 6.920644 8.607345 6.861677 4.845962 46 H 4.582922 5.062985 6.147824 4.727750 3.726459 47 H 8.289250 8.742305 10.415576 8.629929 6.866060 48 H 7.054453 7.380042 8.513188 7.064645 6.144349 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630564 6.796714 0.000000 19 C 1.383865 2.783045 7.992307 0.000000 20 C 2.756218 1.390718 8.135578 2.424634 0.000000 21 C 3.512282 4.146594 6.839036 4.231716 4.779690 22 C 6.655562 7.280645 1.367525 8.010983 8.550825 23 C 2.364912 2.384075 8.635282 1.385968 1.384971 24 C 7.900559 7.769794 1.475712 9.254076 9.142635 25 C 4.684431 4.172302 7.311655 5.295887 4.835155 26 C 9.124122 9.134326 2.510018 10.489396 10.501572 27 C 8.073752 7.529233 2.484027 9.380217 8.907356 28 C 10.313414 10.123089 3.780480 11.671380 11.503200 29 C 9.392539 8.694771 3.763652 10.680785 10.061241 30 C 10.435008 9.928210 4.269689 11.759727 11.305444 31 C 11.782743 11.147589 5.704849 13.092445 12.514359 32 H 2.751611 3.851121 4.310073 3.981716 4.821348 33 H 4.138241 4.472322 3.619726 5.461279 5.724288 34 H 2.923690 4.160093 4.698806 4.202651 5.157676 35 H 4.564378 3.834108 4.110067 5.586256 4.990232 36 H 3.375687 3.006502 5.356522 4.162655 3.855296 37 H 4.557307 4.631788 4.321666 5.525766 5.585529 38 H 3.997444 2.872328 4.913113 5.045435 4.186685 39 H 3.350802 1.082976 6.587388 3.865985 2.145374 40 H 2.151581 3.865430 8.647426 1.082440 3.409955 41 H 3.839261 2.163306 8.902045 3.399869 1.083115 42 H 3.413545 4.633255 7.090545 4.060079 5.146745 43 H 7.572848 8.317713 2.212361 8.918008 9.575056 44 H 5.568894 4.711323 8.037579 6.063883 5.265370 45 H 9.262030 9.535396 2.740325 10.627916 10.875487 46 H 7.296811 6.558439 2.673268 8.561112 7.928204 47 H 11.252767 11.158092 4.654792 12.618389 12.535919 48 H 9.717879 8.765494 4.630823 10.952276 10.099651 21 22 23 24 25 21 C 0.000000 22 C 6.887842 0.000000 23 C 4.793454 8.844286 0.000000 24 C 7.842985 2.537891 9.783419 0.000000 25 C 2.091290 7.716077 5.337604 8.015745 0.000000 26 C 8.968647 3.031557 11.090654 1.400534 9.218978 27 C 7.911900 3.763491 9.721626 1.400282 7.722849 28 C 9.999108 4.411650 12.189205 2.421701 10.037991 29 C 9.059686 4.946480 10.951978 2.422021 8.678103 30 C 10.041063 5.207926 12.127722 2.794161 9.793683 31 C 11.273062 6.619130 13.399420 4.229344 10.874270 32 H 4.832731 4.221099 4.846593 5.693980 5.970459 33 H 3.238940 3.841577 6.110547 4.617454 3.884545 34 H 2.644523 4.519253 5.146434 5.957367 4.136240 35 H 6.343454 4.880621 5.735296 4.918597 6.513574 36 H 6.019909 5.791770 4.337528 6.413350 6.495720 37 H 6.910569 4.657011 5.955660 5.393450 7.551919 38 H 3.704674 5.656280 5.087328 5.588771 3.184494 39 H 4.595898 7.261602 3.369154 7.389790 4.182865 40 H 4.722237 8.516199 2.161390 9.973713 6.026469 41 H 5.584110 9.420629 2.144255 9.811985 5.308952 42 H 1.080325 6.935586 4.875594 8.213608 3.150649 43 H 7.626857 1.079885 9.814535 2.942674 8.520663 44 H 3.135549 8.553168 5.900910 8.605815 1.080411 45 H 9.184310 2.744549 11.344305 2.162202 9.659411 46 H 7.222133 4.025525 8.807356 2.146584 6.913924 47 H 10.899238 5.074797 13.184721 3.404353 11.000529 48 H 9.327077 5.884775 11.093236 3.404991 8.707557 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435183 32 H 6.803834 6.149353 8.073744 7.527821 8.391051 33 H 5.757566 4.828380 6.832218 6.066976 6.965561 34 H 7.023515 6.362649 8.230790 7.672739 8.517462 35 H 6.212410 4.762309 7.163779 5.942879 7.048838 36 H 7.669832 6.423078 8.738903 7.661762 8.736553 37 H 6.492507 5.654666 7.606955 6.901295 7.786410 38 H 6.948247 5.177923 7.789932 6.254276 7.489540 39 H 8.782828 6.971215 9.663839 8.044088 9.336613 40 H 11.151017 10.207422 12.381733 11.535247 12.558777 41 H 11.193728 9.449268 12.122597 10.524532 11.819433 42 H 9.270933 8.448534 10.383579 9.653931 10.558232 43 H 2.929450 4.299340 4.257879 5.300037 5.282876 44 H 9.812805 8.162379 10.524539 8.998533 10.153361 45 H 1.084259 3.402124 2.131746 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146743 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279949 3.311373 0.000000 34 H 9.881768 2.593477 1.778240 0.000000 35 H 8.298184 3.058454 4.283864 4.731152 0.000000 36 H 10.024254 2.492574 4.743943 4.530557 1.775879 37 H 9.105307 2.474345 4.898129 4.856634 1.774419 38 H 8.656555 4.034873 2.572735 3.479129 3.481584 39 H 10.487021 4.307058 4.508517 4.617242 3.520230 40 H 13.918208 4.511747 6.141410 4.678057 6.461756 41 H 12.964790 5.797355 6.571427 6.157482 5.546202 42 H 11.838469 4.756464 3.632019 2.540588 6.742353 43 H 6.622787 5.156423 4.671930 5.293495 5.938724 44 H 11.138778 6.907496 4.774820 5.187906 7.120429 45 H 4.583626 6.828199 6.012187 7.076371 6.644675 46 H 4.597344 5.589869 4.283421 5.827702 3.960750 47 H 2.675813 8.947576 7.746761 9.088790 8.163852 48 H 2.675813 8.059997 6.517755 8.175815 6.188189 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980097 4.815736 0.000000 39 H 3.152661 4.691561 2.393505 0.000000 40 H 4.970443 6.179305 6.022914 4.948348 0.000000 41 H 4.520301 6.286925 4.733621 2.493932 4.298067 42 H 6.245984 7.042945 4.522056 5.254040 4.318976 43 H 6.830347 5.623620 6.644768 8.319430 9.355949 44 H 7.183438 8.308053 3.708333 4.557440 6.825388 45 H 7.949730 6.655167 7.500166 9.294540 11.201770 46 H 5.631616 5.100245 4.219378 5.944367 9.440623 47 H 9.706822 8.492905 8.836187 10.724673 13.291482 48 H 7.932189 7.349013 6.309694 8.009357 11.864022 41 42 43 44 45 41 H 0.000000 42 H 6.041887 0.000000 43 H 10.463832 7.606632 0.000000 44 H 5.539516 4.166573 9.360740 0.000000 45 H 11.637238 9.364695 2.295241 10.334966 0.000000 46 H 8.426145 7.828022 4.765986 7.323371 4.294927 47 H 13.175612 11.237105 4.714641 11.497334 2.454825 48 H 10.460103 10.014894 6.315970 8.904779 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242808956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821641987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000002 0.000001 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2436 932. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1460 489. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000418 -0.000003320 -0.000002426 2 9 0.000000385 -0.000002303 -0.000000320 3 9 -0.000000838 0.000001988 0.000000264 4 8 -0.000000531 0.000001872 0.000000274 5 7 -0.000000441 -0.000000577 0.000003754 6 7 -0.000000270 -0.000000633 -0.000001322 7 7 0.000000115 0.000000653 0.000004011 8 7 0.000000505 -0.000000905 0.000005397 9 7 -0.000000719 0.000001794 -0.000000438 10 6 -0.000000105 0.000000028 0.000000667 11 6 0.000000178 -0.000000377 -0.000001756 12 6 0.000000280 -0.000001443 0.000001018 13 6 -0.000000197 0.000000551 0.000000491 14 6 -0.000000372 0.000001252 -0.000002993 15 6 0.000000366 -0.000001186 -0.000002008 16 6 0.000000916 -0.000000360 -0.000000132 17 6 -0.000000600 0.000002499 0.000000279 18 6 0.000000557 -0.000001177 -0.000001487 19 6 -0.000000939 -0.000000175 -0.000000681 20 6 -0.000000328 0.000002860 0.000000566 21 6 0.000000628 -0.000002128 0.000004242 22 6 0.000000611 -0.000003430 -0.000002290 23 6 0.000000505 0.000001492 0.000001241 24 6 0.000000099 -0.000000970 -0.000001673 25 6 0.000000110 0.000000679 0.000005529 26 6 0.000000157 -0.000001602 -0.000002259 27 6 -0.000000197 0.000000830 -0.000000605 28 6 -0.000000075 -0.000001086 -0.000002036 29 6 -0.000000161 0.000001559 -0.000000413 30 6 -0.000000254 0.000000529 -0.000000888 31 6 0.000000372 0.000001597 -0.000001043 32 1 0.000000225 -0.000001601 -0.000002039 33 1 0.000000329 -0.000001402 0.000001598 34 1 0.000000372 -0.000002498 0.000001072 35 1 -0.000000496 0.000002134 -0.000002655 36 1 -0.000000473 0.000001709 -0.000003120 37 1 -0.000000181 0.000000658 -0.000004500 38 1 -0.000000028 0.000001896 0.000001936 39 1 -0.000000529 0.000003410 0.000000872 40 1 0.000000378 -0.000001166 -0.000000084 41 1 -0.000000720 0.000004228 0.000001002 42 1 0.000000419 -0.000002803 0.000003821 43 1 0.000000773 -0.000004379 -0.000002363 44 1 -0.000000206 0.000001670 0.000006592 45 1 0.000000483 -0.000003178 -0.000002482 46 1 -0.000000311 0.000001710 -0.000000494 47 1 0.000000295 -0.000001867 -0.000002126 48 1 -0.000000505 0.000002972 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006592 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000145 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 DE= 5.37D-11 DEPred=-6.72D-11 R=-7.99D-01 Trust test=-7.99D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00174 0.00312 0.00367 0.00486 0.00611 Eigenvalues --- 0.00886 0.00971 0.01176 0.01462 0.01507 Eigenvalues --- 0.01745 0.01878 0.01967 0.02100 0.02105 Eigenvalues --- 0.02148 0.02161 0.02179 0.02197 0.02207 Eigenvalues --- 0.02212 0.02217 0.02234 0.02248 0.02256 Eigenvalues --- 0.02273 0.02282 0.02290 0.02322 0.02473 Eigenvalues --- 0.02515 0.02703 0.03099 0.03438 0.03979 Eigenvalues --- 0.04964 0.05246 0.05302 0.05565 0.05612 Eigenvalues --- 0.05700 0.06018 0.06462 0.06557 0.07039 Eigenvalues --- 0.07707 0.08331 0.08555 0.09308 0.12325 Eigenvalues --- 0.14483 0.15240 0.15475 0.15930 0.15973 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16009 Eigenvalues --- 0.16034 0.16089 0.16172 0.16437 0.17109 Eigenvalues --- 0.17661 0.19597 0.20399 0.21965 0.22217 Eigenvalues --- 0.22851 0.23049 0.23311 0.23929 0.24015 Eigenvalues --- 0.24265 0.24741 0.24835 0.25003 0.25185 Eigenvalues --- 0.25518 0.25864 0.26375 0.26704 0.27382 Eigenvalues --- 0.28643 0.29444 0.30014 0.30477 0.32113 Eigenvalues --- 0.32539 0.32705 0.33954 0.34514 0.34524 Eigenvalues --- 0.34615 0.34658 0.34794 0.35006 0.35128 Eigenvalues --- 0.35437 0.35489 0.35559 0.35597 0.35653 Eigenvalues --- 0.35735 0.35811 0.36046 0.36068 0.36224 Eigenvalues --- 0.36610 0.40558 0.41440 0.42176 0.42625 Eigenvalues --- 0.43008 0.43561 0.44231 0.45917 0.46426 Eigenvalues --- 0.46591 0.46840 0.47529 0.47788 0.47937 Eigenvalues --- 0.47961 0.49335 0.49864 0.50371 0.51955 Eigenvalues --- 0.52497 0.53553 0.55315 0.56560 0.61372 Eigenvalues --- 0.64264 0.65785 1.28797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.48613784D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54892 0.45108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64663 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91845 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84321 -0.00000 0.00001 0.00001 0.00002 -2.84319 D6 -0.75746 0.00000 0.00002 0.00001 0.00002 -0.75744 D7 1.35573 0.00000 0.00001 0.00001 0.00002 1.35575 D8 3.03744 0.00000 -0.00000 0.00001 0.00000 3.03745 D9 0.00982 0.00000 0.00000 -0.00000 0.00000 0.00982 D10 -1.02792 -0.00000 -0.00001 0.00000 -0.00001 -1.02794 D11 1.05843 -0.00000 -0.00001 0.00000 -0.00001 1.05842 D12 3.12156 -0.00000 -0.00001 0.00000 -0.00001 3.12155 D13 1.97340 -0.00000 -0.00002 0.00001 -0.00001 1.97339 D14 -2.22343 -0.00000 -0.00002 0.00001 -0.00001 -2.22344 D15 -0.16030 -0.00000 -0.00002 0.00001 -0.00001 -0.16031 D16 -0.01599 0.00000 -0.00000 0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00001 -0.00001 -0.00000 -3.02903 D19 0.11910 0.00000 0.00001 -0.00001 -0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92117 -0.00000 -0.00001 0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00001 0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 -0.00000 0.00000 -0.00000 -2.98702 D33 -2.99198 -0.00000 -0.00001 0.00000 -0.00001 -2.99199 D34 -0.82029 -0.00000 -0.00001 0.00000 -0.00000 -0.82030 D35 1.22536 -0.00000 -0.00001 0.00000 -0.00000 1.22536 D36 1.17485 -0.00000 -0.00001 0.00000 -0.00000 1.17485 D37 -2.93664 -0.00000 -0.00001 0.00000 -0.00000 -2.93665 D38 -0.89099 0.00000 -0.00000 0.00000 -0.00000 -0.89099 D39 1.23016 -0.00000 -0.00001 -0.00000 -0.00001 1.23015 D40 -0.85399 -0.00000 -0.00001 -0.00000 -0.00001 -0.85400 D41 -2.96119 -0.00000 -0.00001 -0.00000 -0.00001 -2.96119 D42 -2.99823 0.00000 -0.00000 -0.00000 -0.00001 -2.99824 D43 1.20081 0.00000 -0.00000 -0.00000 -0.00001 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00001 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00001 -0.88803 D46 -2.97217 0.00000 -0.00000 -0.00000 -0.00001 -2.97218 D47 1.20382 -0.00000 -0.00000 -0.00000 -0.00001 1.20381 D48 -3.07154 0.00000 -0.00001 -0.00000 -0.00001 -3.07155 D49 0.06360 0.00000 -0.00001 -0.00000 -0.00001 0.06359 D50 1.14878 0.00000 -0.00001 -0.00000 -0.00001 1.14877 D51 -1.99927 0.00000 -0.00001 -0.00000 -0.00001 -1.99928 D52 -0.96992 -0.00000 -0.00001 -0.00000 -0.00001 -0.96993 D53 2.16522 -0.00000 -0.00001 -0.00000 -0.00001 2.16521 D54 1.11857 0.00000 -0.00000 -0.00000 -0.00001 1.11856 D55 -0.98381 0.00000 -0.00000 -0.00000 -0.00001 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00001 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00001 -1.07254 D58 3.10828 -0.00000 -0.00000 -0.00000 -0.00001 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00001 1.02059 D60 -3.12414 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00001 -1.03102 D63 1.92999 0.00000 0.00000 0.00000 0.00001 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00000 -1.22227 D65 -2.17096 0.00000 0.00000 0.00000 0.00001 -2.17095 D66 0.95996 -0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10475 -0.00000 0.00000 0.00000 0.00000 -0.10475 D68 3.02617 -0.00000 0.00000 0.00000 0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92634 0.00000 0.00003 0.00000 0.00004 -2.92630 D90 0.21688 0.00000 0.00003 0.00000 0.00004 0.21692 D91 0.22993 0.00000 0.00003 0.00000 0.00004 0.22996 D92 -2.91004 0.00000 0.00003 0.00000 0.00004 -2.91000 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.634898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763210 -1.701274 2.596192 2 9 0 -3.549679 -0.999942 1.766496 3 9 0 -6.991860 -0.956893 -1.399002 4 8 0 -0.814835 0.236516 -1.265623 5 7 0 -2.119236 2.019135 0.700681 6 7 0 1.555786 -1.052669 0.249852 7 7 0 -1.848974 2.725762 -0.421596 8 7 0 -3.658803 3.572163 0.623488 9 7 0 8.633203 0.990248 -1.670483 10 6 0 -1.514160 -0.222356 -0.134569 11 6 0 -0.878710 -1.580831 0.288841 12 6 0 -1.367229 0.817529 1.004046 13 6 0 -2.998766 -0.433028 -0.467694 14 6 0 -0.818961 -2.561855 -0.886522 15 6 0 0.489513 -1.408368 0.897821 16 6 0 -3.943041 -0.806157 0.487323 17 6 0 -3.470922 -0.247443 -1.767012 18 6 0 2.659044 -0.984253 1.074819 19 6 0 -5.286133 -0.988481 0.208137 20 6 0 -4.810078 -0.419753 -2.100277 21 6 0 -3.203826 2.529775 1.300519 22 6 0 2.417611 -1.300353 2.383220 23 6 0 -5.695394 -0.787369 -1.100666 24 6 0 3.954098 -0.573982 0.498419 25 6 0 -2.799305 3.644590 -0.421993 26 6 0 5.152283 -0.726600 1.207329 27 6 0 3.990544 -0.017005 -0.785808 28 6 0 6.357721 -0.323919 0.655573 29 6 0 5.190583 0.387177 -1.349137 30 6 0 6.379790 0.236090 -0.627253 31 6 0 7.625995 0.652887 -1.204321 32 1 0 -1.530187 -1.997613 1.061709 33 1 0 -0.313084 1.081628 1.107578 34 1 0 -1.735273 0.429390 1.952625 35 1 0 -0.160354 -2.178886 -1.666814 36 1 0 -1.815122 -2.714659 -1.308432 37 1 0 -0.436396 -3.527062 -0.546644 38 1 0 -1.012764 1.183311 -1.366092 39 1 0 -2.758129 0.033425 -2.532438 40 1 0 -5.983028 -1.274992 0.985263 41 1 0 -5.163982 -0.273252 -3.113404 42 1 0 -3.613173 2.120672 2.212753 43 1 0 3.102527 -1.307178 3.218083 44 1 0 -2.866929 4.390549 -1.200619 45 1 0 5.152788 -1.174231 2.194874 46 1 0 3.064266 0.097166 -1.336134 47 1 0 7.280722 -0.446877 1.210484 48 1 0 5.210247 0.820084 -2.342819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755386 4.676627 0.000000 4 O 4.599878 4.266373 6.292666 0.000000 5 N 5.073747 3.506701 6.083410 2.957287 0.000000 6 N 2.560113 5.326233 8.705753 3.094916 4.810927 7 N 5.960637 4.643383 6.400511 2.824566 1.353465 8 N 7.159252 4.714076 5.975958 4.773200 2.188177 9 N 9.348027 12.813910 15.748258 9.486698 11.058751 10 C 3.851061 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107245 6.372497 2.392318 3.829919 12 C 3.663068 2.940683 6.368649 2.407097 1.449622 13 C 5.014809 2.369916 4.133590 2.419614 2.855132 14 C 3.920863 4.115203 6.398689 2.823935 5.019502 15 C 1.745041 4.151684 7.839016 3.014541 4.311869 16 C 5.234248 1.352246 3.588348 3.734388 3.369579 17 C 6.251324 3.613604 3.610506 2.745979 3.613024 18 C 2.534341 6.247151 9.962955 4.363002 5.656172 19 C 6.542586 2.333214 2.343799 4.864677 4.395178 20 C 7.400044 4.108181 2.353821 4.133921 4.586303 21 C 5.942888 3.577101 5.813214 4.189439 1.340483 22 C 1.715558 6.006591 10.146985 5.111236 5.867957 23 C 7.497702 3.587464 1.341106 4.989529 4.889808 24 C 3.981609 7.622082 11.115792 5.148930 6.606857 25 C 7.097832 5.188855 6.301246 4.032965 2.089257 26 C 4.705624 8.724192 12.422810 6.530666 7.789143 27 C 4.968941 8.020934 11.039592 4.835925 6.609458 28 C 6.079611 9.992384 13.521585 7.446520 8.794927 29 C 6.287201 9.382081 12.256465 6.007889 7.765211 30 C 6.759435 10.288448 13.446927 7.222891 8.784993 31 C 8.190470 11.681322 14.707514 8.451316 10.023232 32 H 2.775270 2.360174 6.080137 3.304471 4.075731 33 H 3.334506 3.904184 7.419201 2.568668 2.075251 34 H 3.346091 2.317262 6.386461 3.352839 2.059632 35 H 4.387973 4.966392 6.945103 2.534455 5.202464 36 H 4.787571 3.924809 5.467775 3.116382 5.151488 37 H 3.827529 4.629199 7.092700 3.850281 5.928582 38 H 5.212928 4.584281 6.350680 0.972467 2.488862 39 H 6.458472 4.491685 4.493316 2.328617 3.847634 40 H 6.948995 2.570441 2.608380 5.836211 5.085386 41 H 8.352864 5.191096 2.597629 4.752814 5.391917 42 H 5.822974 3.153000 5.825092 4.845600 2.128032 43 H 2.452441 6.815669 11.105711 6.150800 6.683449 44 H 8.043879 6.190906 6.756445 4.633714 3.130110 45 H 4.439283 8.714747 12.667109 7.041149 8.081617 46 H 4.898207 7.387436 10.111412 3.882243 5.891627 47 H 6.780241 10.858757 14.518130 8.493302 9.731409 48 H 7.108250 9.845570 12.366885 6.148375 8.026327 6 7 8 9 10 6 N 0.000000 7 N 5.130280 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612557 10.698026 12.768006 0.000000 10 C 3.203400 2.980920 4.424083 10.334332 0.000000 11 C 2.491434 4.471339 5.864661 10.046187 1.558374 12 C 3.551122 2.430203 3.603352 10.353336 1.548998 13 C 4.652180 3.361860 4.203318 11.780285 1.536037 14 C 3.034536 5.407030 6.926110 10.127952 2.553819 15 C 1.297429 4.929544 6.487640 8.869567 2.546990 16 C 5.509470 4.205436 4.389648 12.885849 2.574302 17 C 5.475758 3.644284 4.509898 12.167622 2.548415 18 C 1.379286 6.027080 7.802551 6.864831 4.411206 19 C 6.842347 5.099630 4.860061 14.184233 3.864217 20 C 6.815271 4.634693 4.967869 13.523854 3.842662 21 C 6.049109 2.199935 1.323611 12.300904 3.533932 22 C 2.314163 6.502333 7.985040 7.766141 4.791676 23 C 7.380643 5.253396 5.111353 14.449681 4.328429 24 C 2.458217 6.738723 8.669626 5.389338 5.515992 25 C 6.440686 1.321883 1.355364 11.802817 4.085031 26 C 3.736025 7.974321 9.821174 4.831787 6.818829 27 C 2.841344 6.461841 8.566256 4.832338 5.546896 28 C 4.873835 8.821037 10.747615 3.509328 7.912089 29 C 4.223941 7.475606 9.609735 3.509784 6.841074 30 C 5.069638 8.599612 10.652093 2.595178 7.922586 31 C 6.470779 9.730596 11.798716 1.159995 9.244071 32 H 3.327951 4.961056 5.978749 10.940140 2.140764 33 H 2.963713 2.720387 4.198921 9.368139 2.164691 34 H 3.990865 3.305023 3.917090 10.997580 2.197736 35 H 2.808400 5.334564 7.110498 9.347196 2.829943 36 H 4.068597 5.512332 6.830491 11.091659 2.771301 37 H 3.275029 6.411616 7.883661 10.194446 3.500352 38 H 3.769394 1.992605 4.082470 9.652699 1.934928 39 H 5.246961 3.539900 4.826360 11.463896 2.713422 40 H 7.577861 5.922473 5.387747 15.027259 4.725764 41 H 7.554751 5.218160 5.569304 13.929852 4.711396 42 H 6.375046 3.227743 2.152829 12.896942 3.924991 43 H 3.356721 7.350458 8.732438 7.730757 5.807832 44 H 7.161906 2.101101 2.150392 12.001493 4.923956 45 H 4.091004 8.430927 10.131221 5.633759 7.126049 46 H 2.472445 5.646753 7.817631 5.649995 4.744242 47 H 5.836496 9.802074 11.669209 3.492063 8.899973 48 H 4.856360 7.560113 9.748484 3.492509 7.154069 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075528 0.000000 15 C 1.507526 2.900584 3.870919 2.495299 0.000000 16 C 3.166961 3.088392 1.393893 3.837943 4.492071 17 C 3.567074 3.638469 1.394848 3.628314 4.912650 18 C 3.672788 4.411609 5.890162 4.293274 2.217671 19 C 4.447782 4.387819 2.448943 4.861009 5.831814 20 C 4.744643 4.798010 2.438514 4.689437 6.168600 21 C 4.829777 2.528394 3.456419 6.032862 5.414046 22 C 3.915460 4.551105 6.181999 4.770534 2.436316 23 C 5.075505 5.073315 2.792492 5.193675 6.529370 24 C 4.941022 5.523449 7.021080 5.352737 3.585955 25 C 5.612397 3.475155 4.082749 6.531271 6.171759 26 C 6.160050 6.702962 8.326554 6.588485 4.722502 27 C 5.225902 5.710145 7.008904 5.442218 4.126465 28 C 7.353928 7.816597 9.424304 7.674059 5.972485 29 C 6.587287 6.980514 8.277386 6.710098 5.511158 30 C 7.538319 7.938231 9.403750 7.727725 6.302813 31 C 8.919026 9.261861 10.705484 9.041727 7.719918 32 H 1.093368 2.820443 2.635095 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184174 2.624546 34 H 2.746428 1.088995 2.863237 4.224681 3.072400 35 H 2.167554 4.191485 3.541538 1.090542 2.755609 36 H 2.171109 4.245529 2.704384 1.092563 3.447506 37 H 2.163675 4.706013 4.018087 1.092474 2.726290 38 H 3.224478 2.424252 2.713646 3.780716 3.754855 39 H 3.754684 3.880225 2.130412 3.633853 4.938889 40 H 5.160679 5.067998 3.424296 5.641559 6.474506 41 H 5.625708 5.706009 3.422494 5.392209 7.024274 42 H 4.987971 2.864161 3.752823 6.272096 5.569130 43 H 4.950313 5.421721 7.181565 5.813782 3.495954 44 H 6.467526 4.458265 4.880723 7.254567 7.021153 45 H 6.338553 6.920679 8.607351 6.861653 4.845957 46 H 4.582933 5.062954 6.147817 4.727789 3.726464 47 H 8.289246 8.742333 10.415582 8.629914 6.866056 48 H 7.054461 7.380020 8.513183 7.064676 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630565 6.796718 0.000000 19 C 1.383866 2.783045 7.992308 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512288 4.146568 6.839048 4.231717 4.779663 22 C 6.655565 7.280650 1.367525 8.010987 8.550830 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900559 7.769796 1.475712 9.254077 9.142636 25 C 4.684456 4.172297 7.311649 5.295915 4.835155 26 C 9.124125 9.134329 2.510017 10.489399 10.501575 27 C 8.073747 7.529232 2.484027 9.380214 8.907356 28 C 10.313416 10.123092 3.780479 11.671383 11.503202 29 C 9.392535 8.694770 3.763652 10.680783 10.061242 30 C 10.435008 9.928212 4.269689 11.759728 11.305445 31 C 11.782744 11.147591 5.704849 13.092447 12.514360 32 H 2.751609 3.851131 4.310072 3.981716 4.821357 33 H 4.138240 4.472319 3.619735 5.461278 5.724285 34 H 2.923683 4.160082 4.698824 4.202642 5.157663 35 H 4.564363 3.834106 4.110074 5.586243 4.990228 36 H 3.375671 3.006514 5.356525 4.162642 3.855305 37 H 4.557299 4.631798 4.321663 5.525761 5.585539 38 H 3.997455 2.872339 4.913100 5.045449 4.186698 39 H 3.350802 1.082976 6.587392 3.865986 2.145375 40 H 2.151581 3.865431 8.647425 1.082440 3.409956 41 H 3.839261 2.163305 8.902049 3.399868 1.083115 42 H 3.413539 4.633221 7.090569 4.060063 5.146704 43 H 7.572853 8.317719 2.212360 8.918013 9.575061 44 H 5.568924 4.711325 8.037567 6.063919 5.265380 45 H 9.262036 9.535400 2.740324 10.627921 10.875489 46 H 7.296802 6.558436 2.673268 8.561107 7.928204 47 H 11.252772 11.158096 4.654791 12.618394 12.535921 48 H 9.717872 8.765492 4.630823 10.952272 10.099650 21 22 23 24 25 21 C 0.000000 22 C 6.887865 0.000000 23 C 4.793438 8.844290 0.000000 24 C 7.842994 2.537890 9.783420 0.000000 25 C 2.091290 7.716080 5.337620 8.015733 0.000000 26 C 8.968680 3.031559 11.090655 1.400533 9.218989 27 C 7.911878 3.763488 9.721625 1.400282 7.722804 28 C 9.999136 4.411651 12.189206 2.421700 10.037995 29 C 9.059664 4.946477 10.951977 2.422021 8.678056 30 C 10.041066 5.207924 12.127723 2.794161 9.793661 31 C 11.273063 6.619129 13.399421 4.229344 10.874245 32 H 4.832736 4.221098 4.846597 5.693979 5.970467 33 H 3.238942 3.841588 6.110544 4.617464 3.884540 34 H 2.644524 4.519277 5.146421 5.957384 4.136241 35 H 6.343444 4.880626 5.735286 4.918605 6.513564 36 H 6.019902 5.791769 4.337525 6.413354 6.495724 37 H 6.910569 4.657005 5.955663 5.393448 7.551918 38 H 3.704663 5.656271 5.087343 5.588757 3.184485 39 H 4.595864 7.261608 3.369154 7.389792 4.182844 40 H 4.722246 8.516200 2.161390 9.973711 6.026503 41 H 5.584075 9.420635 2.144255 9.811988 5.308943 42 H 1.080325 6.935620 4.875561 8.213629 3.150650 43 H 7.626884 1.079885 9.814541 2.942672 8.520668 44 H 3.135550 8.553165 5.900936 8.605795 1.080411 45 H 9.184364 2.744554 11.344307 2.162202 9.659442 46 H 7.222084 4.025521 8.807354 2.146585 6.913850 47 H 10.899280 5.074798 13.184723 3.404352 11.000547 48 H 9.327035 5.884770 11.093234 3.404991 8.707487 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149357 8.073741 7.527825 8.391052 33 H 5.757594 4.828367 6.832241 6.066966 6.965569 34 H 7.023547 6.362646 8.230819 7.672738 8.517476 35 H 6.212404 4.762338 7.163777 5.942906 7.048850 36 H 7.669823 6.423101 8.738897 7.661785 8.736562 37 H 6.492484 5.654688 7.606937 6.901316 7.786412 38 H 6.948242 5.177894 7.789925 6.254249 7.489524 39 H 8.782831 6.971216 9.663842 8.044089 9.336615 40 H 11.151019 10.207417 12.381734 11.535243 12.558776 41 H 11.193731 9.449271 12.122599 10.524535 11.819436 42 H 9.270980 8.448524 10.383621 9.653922 10.558249 43 H 2.929454 4.299332 4.257880 5.300030 5.282872 44 H 9.812807 8.162324 10.524535 8.998475 10.153329 45 H 1.084260 3.402124 2.131747 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279956 3.311369 0.000000 34 H 9.881781 2.593479 1.778241 0.000000 35 H 8.298197 3.058453 4.283869 4.731154 0.000000 36 H 10.024265 2.492571 4.743946 4.530554 1.775879 37 H 9.105309 2.474347 4.898131 4.856639 1.774418 38 H 8.656540 4.034875 2.572729 3.479123 3.481581 39 H 10.487023 4.307070 4.508513 4.617230 3.520235 40 H 13.918208 4.511743 6.141407 4.678048 6.461739 41 H 12.964793 5.797366 6.571423 6.157467 5.546202 42 H 11.838483 4.756470 3.632026 2.540593 6.742344 43 H 6.622784 5.156422 4.671941 5.293521 5.938728 44 H 11.138742 6.907504 4.774814 5.187907 7.120419 45 H 4.583627 6.828190 6.012227 7.076417 6.644656 46 H 4.597344 5.589878 4.283385 5.827682 3.960800 47 H 2.675813 8.947570 7.746793 9.088827 8.163842 48 H 2.675813 8.060004 6.517732 8.175801 6.188228 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980110 4.815736 0.000000 39 H 3.152684 4.691577 2.393512 0.000000 40 H 4.970425 6.179295 6.022927 4.948348 0.000000 41 H 4.520316 6.286940 4.733634 2.493933 4.298068 42 H 6.245972 7.042946 4.522046 5.254002 4.318967 43 H 6.830345 5.623614 6.644759 8.319435 9.355952 44 H 7.183447 8.308053 3.708326 4.557424 6.825431 45 H 7.949707 6.655127 7.500168 9.294543 11.201773 46 H 5.631656 5.100290 4.219334 5.944366 9.440616 47 H 9.706809 8.492876 8.836185 10.724676 13.291485 48 H 7.932224 7.349048 6.309659 8.009357 11.864016 41 42 43 44 45 41 H 0.000000 42 H 6.041840 0.000000 43 H 10.463838 7.606674 0.000000 44 H 5.539517 4.166573 9.360739 0.000000 45 H 11.637239 9.364763 2.295256 10.334990 0.000000 46 H 8.426148 7.827986 4.765977 7.323289 4.294927 47 H 13.175614 11.237162 4.714645 11.497344 2.454826 48 H 10.460106 10.014864 6.315960 8.904695 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9239669818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8818502965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2153 1050. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000593 -0.000003478 -0.000002307 2 9 0.000000391 -0.000002259 -0.000000401 3 9 -0.000000352 0.000002002 0.000000458 4 8 -0.000000258 0.000001691 0.000000580 5 7 0.000000078 -0.000000804 0.000003543 6 7 -0.000000063 -0.000000400 -0.000001693 7 7 0.000000117 0.000000665 0.000003867 8 7 0.000000295 -0.000000935 0.000005833 9 7 -0.000000181 0.000001974 -0.000000644 10 6 -0.000000026 0.000000197 0.000000098 11 6 0.000000047 -0.000000436 -0.000001727 12 6 0.000000285 -0.000001455 0.000001472 13 6 -0.000000098 0.000000694 0.000000240 14 6 -0.000000274 0.000001178 -0.000003072 15 6 0.000000242 -0.000001243 -0.000001863 16 6 0.000000084 -0.000000566 -0.000000005 17 6 -0.000000423 0.000002375 0.000000547 18 6 0.000000162 -0.000001523 -0.000001821 19 6 0.000000023 -0.000000156 0.000000088 20 6 -0.000000450 0.000002871 0.000000661 21 6 0.000000196 -0.000001557 0.000004197 22 6 0.000000475 -0.000003268 -0.000002030 23 6 -0.000000292 0.000001588 0.000000343 24 6 0.000000134 -0.000000791 -0.000001525 25 6 0.000000024 0.000000589 0.000005547 26 6 0.000000385 -0.000001718 -0.000001923 27 6 -0.000000147 0.000000880 -0.000000967 28 6 0.000000168 -0.000000903 -0.000001956 29 6 0.000000005 0.000001521 -0.000000510 30 6 0.000000037 0.000000684 -0.000001180 31 6 -0.000000830 0.000001160 -0.000000501 32 1 0.000000203 -0.000001397 -0.000002164 33 1 0.000000316 -0.000001471 0.000001609 34 1 0.000000465 -0.000002560 0.000001110 35 1 -0.000000450 0.000002159 -0.000002704 36 1 -0.000000366 0.000001755 -0.000003043 37 1 -0.000000229 0.000000703 -0.000004425 38 1 -0.000000272 0.000001783 0.000001927 39 1 -0.000000560 0.000003370 0.000000824 40 1 0.000000198 -0.000001155 -0.000000173 41 1 -0.000000722 0.000004199 0.000000952 42 1 0.000000659 -0.000002806 0.000003683 43 1 0.000000724 -0.000004371 -0.000002316 44 1 -0.000000137 0.000001616 0.000006556 45 1 0.000000455 -0.000002988 -0.000002591 46 1 -0.000000317 0.000001555 -0.000000496 47 1 0.000000216 -0.000001759 -0.000002102 48 1 -0.000000535 0.000002788 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006556 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000557 RMS 0.000000127 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 93 DE= -3.96D-11 DEPred=-4.63D-11 R= 8.54D-01 Trust test= 8.54D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00120 0.00309 0.00335 0.00603 0.00635 Eigenvalues --- 0.00884 0.00976 0.01236 0.01457 0.01553 Eigenvalues --- 0.01753 0.01883 0.01964 0.02099 0.02104 Eigenvalues --- 0.02147 0.02163 0.02175 0.02197 0.02207 Eigenvalues --- 0.02213 0.02218 0.02235 0.02249 0.02269 Eigenvalues --- 0.02272 0.02285 0.02301 0.02323 0.02470 Eigenvalues --- 0.02513 0.02703 0.03035 0.03336 0.04003 Eigenvalues --- 0.04958 0.05198 0.05305 0.05548 0.05616 Eigenvalues --- 0.05708 0.05992 0.06417 0.06505 0.07005 Eigenvalues --- 0.07766 0.08326 0.08786 0.09315 0.12314 Eigenvalues --- 0.14473 0.15320 0.15889 0.15943 0.15988 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16028 Eigenvalues --- 0.16064 0.16093 0.16179 0.16455 0.17105 Eigenvalues --- 0.18028 0.19636 0.19882 0.21984 0.22204 Eigenvalues --- 0.22907 0.22920 0.23379 0.23931 0.24117 Eigenvalues --- 0.24501 0.24762 0.24914 0.25009 0.25163 Eigenvalues --- 0.25477 0.25852 0.26430 0.26805 0.27326 Eigenvalues --- 0.28654 0.29331 0.29969 0.31131 0.32200 Eigenvalues --- 0.32684 0.32786 0.34012 0.34516 0.34524 Eigenvalues --- 0.34604 0.34672 0.34809 0.35074 0.35242 Eigenvalues --- 0.35471 0.35494 0.35564 0.35613 0.35654 Eigenvalues --- 0.35735 0.35916 0.36050 0.36128 0.36332 Eigenvalues --- 0.36680 0.40408 0.41485 0.42182 0.42591 Eigenvalues --- 0.42996 0.43583 0.44421 0.45953 0.46569 Eigenvalues --- 0.46809 0.47238 0.47648 0.47861 0.47956 Eigenvalues --- 0.48181 0.49272 0.49780 0.50459 0.52473 Eigenvalues --- 0.52821 0.53621 0.55337 0.56700 0.61626 Eigenvalues --- 0.64954 0.65615 1.29211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.26550181D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38501 0.61499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 0.00000 -0.00000 0.00000 -0.00000 2.53432 R5 2.65834 0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 -0.00000 0.00000 0.00000 1.87493 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 -0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91078 0.00000 -0.00000 0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 -0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 -0.00000 2.09041 A45 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84319 0.00000 -0.00001 0.00002 0.00000 -2.84318 D6 -0.75744 -0.00000 -0.00001 0.00002 0.00000 -0.75744 D7 1.35575 -0.00000 -0.00001 0.00002 0.00000 1.35575 D8 3.03745 -0.00000 -0.00000 -0.00001 -0.00001 3.03743 D9 0.00982 0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00001 -0.00001 -0.00001 -1.02794 D11 1.05842 0.00000 0.00001 -0.00001 -0.00001 1.05841 D12 3.12155 -0.00000 0.00001 -0.00001 -0.00001 3.12154 D13 1.97339 0.00000 0.00001 -0.00003 -0.00002 1.97337 D14 -2.22344 0.00000 0.00001 -0.00003 -0.00002 -2.22346 D15 -0.16031 -0.00000 0.00001 -0.00003 -0.00002 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02903 -0.00000 0.00000 0.00001 0.00001 -3.02902 D19 0.11910 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 -0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 0.00000 0.00000 -0.00001 -0.00001 1.25050 D32 -2.98702 -0.00000 0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99199 D34 -0.82030 0.00000 0.00000 -0.00001 -0.00001 -0.82030 D35 1.22536 -0.00000 0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 -0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 0.00000 0.00000 -0.00001 -0.00001 -2.93665 D38 -0.89099 -0.00000 0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 0.00000 0.00001 -0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 0.00000 -0.85400 D41 -2.96119 0.00000 0.00001 -0.00000 0.00000 -2.96119 D42 -2.99824 0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 0.00000 -0.90639 D45 -0.88803 0.00000 0.00000 -0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00001 -0.00001 -0.00000 -3.07155 D49 0.06359 0.00000 0.00001 -0.00001 -0.00000 0.06359 D50 1.14877 -0.00000 0.00001 -0.00001 -0.00000 1.14877 D51 -1.99928 -0.00000 0.00001 -0.00001 -0.00000 -1.99928 D52 -0.96993 0.00000 0.00001 -0.00001 -0.00000 -0.96993 D53 2.16521 0.00000 0.00001 -0.00001 -0.00000 2.16521 D54 1.11856 -0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 -0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00001 -0.00001 1.92999 D64 -1.22227 -0.00000 -0.00000 -0.00001 -0.00001 -1.22228 D65 -2.17095 -0.00000 -0.00000 -0.00001 -0.00001 -2.17096 D66 0.95997 -0.00000 -0.00000 -0.00001 -0.00001 0.95996 D67 -0.10475 -0.00000 -0.00000 -0.00001 -0.00001 -0.10476 D68 3.02617 0.00000 -0.00000 -0.00001 -0.00001 3.02616 D69 -0.00454 -0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 -0.00000 0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 -0.00000 0.01624 D75 0.00277 0.00000 0.00000 -0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 -0.00000 0.00409 D89 -2.92630 -0.00000 -0.00002 -0.00001 -0.00003 -2.92633 D90 0.21692 -0.00000 -0.00002 -0.00001 -0.00003 0.21689 D91 0.22996 -0.00000 -0.00002 -0.00001 -0.00003 0.22993 D92 -2.91000 -0.00000 -0.00002 -0.00001 -0.00003 -2.91004 D93 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.788916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701259 2.596197 2 9 0 -3.549687 -0.999956 1.766487 3 9 0 -6.991850 -0.956896 -1.399030 4 8 0 -0.814831 0.236535 -1.265607 5 7 0 -2.119248 2.019136 0.700705 6 7 0 1.555789 -1.052665 0.249853 7 7 0 -1.848977 2.725777 -0.421561 8 7 0 -3.658835 3.572144 0.623499 9 7 0 8.633210 0.990212 -1.670507 10 6 0 -1.514160 -0.222347 -0.134559 11 6 0 -0.878707 -1.580823 0.288844 12 6 0 -1.367238 0.817530 1.004065 13 6 0 -2.998764 -0.433022 -0.467695 14 6 0 -0.818958 -2.561842 -0.886522 15 6 0 0.489516 -1.408359 0.897824 16 6 0 -3.943042 -0.806162 0.487314 17 6 0 -3.470913 -0.247428 -1.767014 18 6 0 2.659048 -0.984246 1.074819 19 6 0 -5.286132 -0.988490 0.208118 20 6 0 -4.810066 -0.419742 -2.100287 21 6 0 -3.203857 2.529755 1.300528 22 6 0 2.417614 -1.300340 2.383222 23 6 0 -5.695386 -0.787369 -1.100685 24 6 0 3.954103 -0.573983 0.498415 25 6 0 -2.799320 3.644592 -0.421966 26 6 0 5.152284 -0.726564 1.207340 27 6 0 3.990554 -0.017050 -0.785830 28 6 0 6.357723 -0.323893 0.655578 29 6 0 5.190593 0.387123 -1.349166 30 6 0 6.379797 0.236071 -0.627268 31 6 0 7.626001 0.652859 -1.204341 32 1 0 -1.530183 -1.997608 1.061711 33 1 0 -0.313095 1.081633 1.107603 34 1 0 -1.735285 0.429383 1.952639 35 1 0 -0.160352 -2.178870 -1.666813 36 1 0 -1.815119 -2.714646 -1.308432 37 1 0 -0.436392 -3.527050 -0.546647 38 1 0 -1.012759 1.183331 -1.366068 39 1 0 -2.758116 0.033449 -2.532434 40 1 0 -5.983031 -1.275010 0.985238 41 1 0 -5.163965 -0.273234 -3.113416 42 1 0 -3.613213 2.120638 2.212752 43 1 0 3.102531 -1.307164 3.218084 44 1 0 -2.866940 4.390558 -1.200586 45 1 0 5.152786 -1.174160 2.194901 46 1 0 3.064278 0.097095 -1.336167 47 1 0 7.280720 -0.446823 1.210501 48 1 0 5.210260 0.819995 -2.342863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599868 4.266373 6.292665 0.000000 5 N 5.073737 3.506703 6.083412 2.957288 0.000000 6 N 2.560113 5.326241 8.705752 3.094914 4.810939 7 N 5.960624 4.643388 6.400520 2.824570 1.353465 8 N 7.159247 4.714067 5.975936 4.773192 2.188177 9 N 9.348028 12.813925 15.748251 9.486698 11.058783 10 C 3.851056 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107244 6.372497 2.392318 3.829919 12 C 3.663059 2.940685 6.368650 2.407097 1.449622 13 C 5.014810 2.369915 4.133590 2.419614 2.855133 14 C 3.920867 4.115195 6.398680 2.823940 5.019503 15 C 1.745042 4.151690 7.839017 3.014536 4.311871 16 C 5.234255 1.352246 3.588348 3.734388 3.369581 17 C 6.251324 3.613604 3.610506 2.745979 3.613025 18 C 2.534341 6.247163 9.962956 4.362996 5.656181 19 C 6.542594 2.333214 2.343799 4.864677 4.395180 20 C 7.400047 4.108181 2.353821 4.133920 4.586304 21 C 5.942885 3.577091 5.813195 4.189433 1.340483 22 C 1.715557 6.006603 10.146989 5.111226 5.867956 23 C 7.497708 3.587464 1.341106 4.989529 4.889810 24 C 3.981610 7.622095 11.115790 5.148926 6.606874 25 C 7.097821 5.188854 6.301241 4.032962 2.089257 26 C 4.705624 8.724202 12.422810 6.530658 7.789142 27 C 4.968943 8.020951 11.039588 4.835929 6.609502 28 C 6.079612 9.992395 13.521583 7.446513 8.794934 29 C 6.287203 9.382099 12.256459 6.007893 7.765257 30 C 6.759436 10.288463 13.446922 7.222890 8.785021 31 C 8.190471 11.681337 14.707508 8.451315 10.023263 32 H 2.775272 2.360173 6.080142 3.304471 4.075728 33 H 3.334492 3.904186 7.419202 2.568667 2.075251 34 H 3.346086 2.317265 6.386465 3.352839 2.059632 35 H 4.387976 4.966385 6.945091 2.534461 5.202468 36 H 4.787575 3.924795 5.467763 3.116389 5.151487 37 H 3.827536 4.629190 7.092692 3.850285 5.928582 38 H 5.212915 4.584283 6.350683 0.972467 2.488863 39 H 6.458469 4.491685 4.493316 2.328616 3.847634 40 H 6.949006 2.570441 2.608379 5.836211 5.085389 41 H 8.352866 5.191095 2.597629 4.752813 5.391918 42 H 5.822974 3.152982 5.825064 4.845592 2.128032 43 H 2.452440 6.815681 11.105717 6.150790 6.683446 44 H 8.043867 6.190906 6.756443 4.633712 3.130110 45 H 4.439282 8.714753 12.667112 7.041138 8.081599 46 H 4.898210 7.387457 10.111407 3.882256 5.891692 47 H 6.780240 10.858766 14.518129 8.493293 9.731405 48 H 7.108253 9.845591 12.366877 6.148384 8.026390 6 7 8 9 10 6 N 0.000000 7 N 5.130287 0.000000 8 N 6.980027 2.254789 0.000000 9 N 7.612556 10.698051 12.768054 0.000000 10 C 3.203403 2.980923 4.424075 10.334339 0.000000 11 C 2.491434 4.471342 5.864654 10.046186 1.558374 12 C 3.551135 2.430203 3.603351 10.353363 1.548998 13 C 4.652180 3.361867 4.203303 11.780287 1.536037 14 C 3.034532 5.407036 6.926099 10.127941 2.553819 15 C 1.297429 4.929544 6.487641 8.869567 2.546990 16 C 5.509473 4.205444 4.389634 12.885855 2.574303 17 C 5.475754 3.644292 4.509878 12.167615 2.548415 18 C 1.379286 6.027081 7.802565 6.864832 4.411207 19 C 6.842349 5.099638 4.860043 14.184237 3.864217 20 C 6.815267 4.634702 4.967846 13.523844 3.842662 21 C 6.049123 2.199935 1.323611 12.300951 3.533923 22 C 2.314163 6.502324 7.985046 7.766143 4.791674 23 C 7.380642 5.253406 5.111331 14.449677 4.328429 24 C 2.458217 6.738731 8.669650 5.389339 5.515995 25 C 6.440694 1.321883 1.355364 11.802853 4.085028 26 C 3.736028 7.974311 9.821180 4.831787 6.818828 27 C 2.841341 6.461881 8.566310 4.832338 5.546907 28 C 4.873837 8.821033 10.747630 3.509328 7.912090 29 C 4.223938 7.475647 9.609794 3.509784 6.841085 30 C 5.069638 8.599631 10.652132 2.595178 7.922592 31 C 6.470778 9.730619 11.798761 1.159995 9.244078 32 H 3.327951 4.961057 5.978739 10.940139 2.140764 33 H 2.963730 2.720382 4.198925 9.368171 2.164691 34 H 3.990879 3.305023 3.917091 10.997609 2.197736 35 H 2.808396 5.334573 7.110490 9.347183 2.829944 36 H 4.068593 5.512339 6.830473 11.091648 2.771301 37 H 3.275024 6.411621 7.883650 10.194430 3.500352 38 H 3.769393 1.992609 4.082465 9.652704 1.934928 39 H 5.246955 3.539908 4.826341 11.463883 2.713422 40 H 7.577865 5.922481 5.387731 15.027266 4.725765 41 H 7.554746 5.218169 5.569280 13.929835 4.711396 42 H 6.375062 3.227743 2.152829 12.896993 3.924980 43 H 3.356721 7.350446 8.732444 7.730762 5.807829 44 H 7.161912 2.101101 2.150393 12.001526 4.923954 45 H 4.091010 8.430899 10.131208 5.633758 7.126044 46 H 2.472437 5.646817 7.817705 5.649995 4.744260 47 H 5.836499 9.802060 11.669213 3.492063 8.899971 48 H 4.856355 7.560174 9.748563 3.492509 7.154084 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910893 3.075523 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166960 3.088393 1.393893 3.837934 4.492075 17 C 3.567075 3.638469 1.394848 3.628311 4.912649 18 C 3.672788 4.411619 5.890164 4.293272 2.217671 19 C 4.447782 4.387820 2.448943 4.861000 5.831818 20 C 4.744644 4.798011 2.438515 4.689432 6.168599 21 C 4.829770 2.528393 3.456403 6.032851 5.414048 22 C 3.915460 4.551105 6.181999 4.770536 2.436316 23 C 5.075506 5.073316 2.792492 5.193667 6.529371 24 C 4.941022 5.523465 7.021082 5.352732 3.585955 25 C 5.612394 3.475155 4.082745 6.531268 6.171759 26 C 6.160053 6.702964 8.326553 6.588492 4.722505 27 C 5.225898 5.710183 7.008909 5.442197 4.126463 28 C 7.353930 7.816605 9.424303 7.674062 5.972487 29 C 6.587283 6.980552 8.277391 6.710077 5.511156 30 C 7.538318 7.938255 9.403752 7.727716 6.302813 31 C 8.919025 9.261886 10.705485 9.041717 7.719918 32 H 1.093368 2.820439 2.635098 2.149375 2.110275 33 H 2.842350 1.091645 3.462450 4.184177 2.624548 34 H 2.746428 1.088995 2.863239 4.224680 3.072405 35 H 2.167554 4.191489 3.541532 1.090542 2.755609 36 H 2.171109 4.245528 2.704378 1.092563 3.447505 37 H 2.163675 4.706013 4.018083 1.092474 2.726290 38 H 3.224477 2.424252 2.713648 3.780720 3.754850 39 H 3.754685 3.880225 2.130412 3.633854 4.938886 40 H 5.160679 5.068000 3.424297 5.641549 6.474511 41 H 5.625709 5.706009 3.422495 5.392205 7.024272 42 H 4.987961 2.864161 3.752802 6.272079 5.569133 43 H 4.950312 5.421720 7.181566 5.813784 3.495954 44 H 6.467524 4.458264 4.880721 7.254566 7.021151 45 H 6.338560 6.920668 8.607349 6.861673 4.845962 46 H 4.582926 5.063008 6.147825 4.727753 3.726460 47 H 8.289250 8.742333 10.415580 8.629924 6.866059 48 H 7.054455 7.380069 8.513189 7.064646 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796714 0.000000 19 C 1.383865 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512273 4.146551 6.839064 4.231699 4.779643 22 C 6.655571 7.280647 1.367525 8.010994 8.550829 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900565 7.769792 1.475712 9.254082 9.142631 25 C 4.684453 4.172291 7.311654 5.295912 4.835149 26 C 9.124129 9.134324 2.510018 10.489403 10.501570 27 C 8.073756 7.529228 2.484027 9.380220 8.907349 28 C 10.313421 10.123086 3.780480 11.671387 11.503195 29 C 9.392544 8.694765 3.763652 10.680787 10.061233 30 C 10.435015 9.928205 4.269689 11.759732 11.305437 31 C 11.782750 11.147583 5.704849 13.092450 12.514351 32 H 2.751611 3.851136 4.310073 3.981720 4.821362 33 H 4.138242 4.472319 3.619747 5.461280 5.724285 34 H 2.923687 4.160084 4.698837 4.202646 5.157665 35 H 4.564355 3.834099 4.110072 5.586232 4.990218 36 H 3.375658 3.006511 5.356523 4.162627 3.855299 37 H 4.557291 4.631796 4.321661 5.525752 5.585534 38 H 3.997458 2.872342 4.913094 5.045452 4.186700 39 H 3.350802 1.082976 6.587385 3.865986 2.145374 40 H 2.151581 3.865431 8.647433 1.082440 3.409955 41 H 3.839261 2.163305 8.902043 3.399868 1.083115 42 H 3.413515 4.633198 7.090589 4.060036 5.146678 43 H 7.572860 8.317716 2.212361 8.918022 9.575061 44 H 5.568924 4.711321 8.037570 6.063918 5.265376 45 H 9.262039 9.535396 2.740325 10.627925 10.875487 46 H 7.296814 6.558433 2.673269 8.561113 7.928197 47 H 11.252776 11.158089 4.654792 12.618397 12.535915 48 H 9.717882 8.765487 4.630823 10.952277 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887873 0.000000 23 C 4.793418 8.844293 0.000000 24 C 7.843020 2.537891 9.783419 0.000000 25 C 2.091290 7.716077 5.337615 8.015747 0.000000 26 C 8.968690 3.031557 11.090655 1.400534 9.218984 27 C 7.911931 3.763491 9.721623 1.400282 7.722850 28 C 9.999153 4.411650 12.189205 2.421701 10.037999 29 C 9.059721 4.946480 10.951974 2.422021 8.678106 30 C 10.041105 5.207926 12.127720 2.794161 9.793689 31 C 11.273106 6.619130 13.399417 4.229344 10.874277 32 H 4.832725 4.221099 4.846602 5.693980 5.970463 33 H 3.238947 3.841585 6.110545 4.617484 3.884540 34 H 2.644526 4.519282 5.146424 5.957402 4.136241 35 H 6.343436 4.880626 5.735275 4.918599 6.513563 36 H 6.019884 5.791770 4.337514 6.413350 6.495720 37 H 6.910558 4.657008 5.955655 5.393441 7.551915 38 H 3.704659 5.656259 5.087345 5.588754 3.184483 39 H 4.595849 7.261601 3.369154 7.389784 4.182837 40 H 4.722230 8.516211 2.161390 9.973719 6.026501 41 H 5.584055 9.420632 2.144255 9.811979 5.308936 42 H 1.080325 6.935635 4.875532 8.213660 3.150650 43 H 7.626893 1.079885 9.814545 2.942674 8.520663 44 H 3.135550 8.553158 5.900934 8.605806 1.080411 45 H 9.184355 2.744550 11.344309 2.162202 9.659418 46 H 7.222154 4.025525 8.807352 2.146585 6.913920 47 H 10.899287 5.074797 13.184722 3.404353 11.000538 48 H 9.327108 5.884774 11.093230 3.404991 8.707558 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803832 6.149354 8.073743 7.527822 8.391052 33 H 5.757595 4.828415 6.832250 6.067013 6.965598 34 H 7.023553 6.362684 8.230830 7.672776 8.517501 35 H 6.212411 4.762312 7.163780 5.942882 7.048840 36 H 7.669830 6.423081 8.738901 7.661765 8.736553 37 H 6.492495 5.654658 7.606942 6.901287 7.786399 38 H 6.948230 5.177908 7.789916 6.254264 7.489527 39 H 8.782822 6.971206 9.663831 8.044078 9.336603 40 H 11.151026 10.207426 12.381741 11.535251 12.558784 41 H 11.193723 9.449259 12.122589 10.524520 11.819423 42 H 9.270996 8.448578 10.383645 9.653980 10.558293 43 H 2.929450 4.299339 4.257879 5.300037 5.282876 44 H 9.812798 8.162368 10.524533 8.998522 10.153353 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279987 3.311364 0.000000 34 H 9.881808 2.593473 1.778241 0.000000 35 H 8.298185 3.058453 4.283876 4.731155 0.000000 36 H 10.024254 2.492571 4.743947 4.530549 1.775879 37 H 9.105295 2.474346 4.898133 4.856636 1.774418 38 H 8.656543 4.034875 2.572726 3.479123 3.481586 39 H 10.487011 4.307074 4.508512 4.617232 3.520232 40 H 13.918215 4.511746 6.141410 4.678052 6.461728 41 H 12.964777 5.797372 6.571423 6.157470 5.546192 42 H 11.838532 4.756454 3.632033 2.540594 6.742332 43 H 6.622788 5.156422 4.671936 5.293525 5.938729 44 H 11.138771 6.907501 4.774813 5.187908 7.120419 45 H 4.583626 6.828196 6.012211 7.076409 6.644676 46 H 4.597344 5.589873 4.283454 5.827733 3.960756 47 H 2.675813 8.947574 7.746793 9.088831 8.163852 48 H 2.675812 8.059999 6.517793 8.175849 6.188192 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815739 0.000000 39 H 3.152689 4.691578 2.393514 0.000000 40 H 4.970409 6.179285 6.022930 4.948348 0.000000 41 H 4.520313 6.286937 4.733636 2.493933 4.298068 42 H 6.245946 7.042930 4.522041 5.253982 4.318941 43 H 6.830346 5.623617 6.644745 8.319428 9.355965 44 H 7.183445 8.308052 3.708325 4.557418 6.825431 45 H 7.949726 6.655155 7.500148 9.294535 11.201780 46 H 5.631623 5.100242 4.219365 5.944357 9.440625 47 H 9.706819 8.492890 8.836171 10.724665 13.291491 48 H 7.932193 7.349005 6.309684 8.009346 11.864024 41 42 43 44 45 41 H 0.000000 42 H 6.041814 0.000000 43 H 10.463836 7.606690 0.000000 44 H 5.539512 4.166574 9.360730 0.000000 45 H 11.637235 9.364761 2.295243 10.334961 0.000000 46 H 8.426134 7.828055 4.765985 7.323357 4.294927 47 H 13.175605 11.237177 4.714641 11.497330 2.454825 48 H 10.460088 10.014937 6.315969 8.904767 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238223322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817056151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2802 2463. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000474 -0.000003438 -0.000002383 2 9 0.000000377 -0.000002270 -0.000000352 3 9 -0.000000412 0.000002009 0.000000433 4 8 -0.000000259 0.000001691 0.000000649 5 7 0.000000057 -0.000000916 0.000003054 6 7 0.000000010 -0.000000457 -0.000001489 7 7 -0.000000009 0.000000437 0.000004156 8 7 0.000000286 -0.000000725 0.000005607 9 7 -0.000000464 0.000001905 -0.000000522 10 6 -0.000000073 0.000000158 0.000000323 11 6 0.000000065 -0.000000364 -0.000001794 12 6 0.000000319 -0.000001269 0.000001380 13 6 -0.000000143 0.000000693 0.000000192 14 6 -0.000000270 0.000001128 -0.000003114 15 6 0.000000192 -0.000001234 -0.000001832 16 6 0.000000246 -0.000000543 0.000000024 17 6 -0.000000437 0.000002475 0.000000575 18 6 0.000000282 -0.000001461 -0.000001764 19 6 -0.000000145 -0.000000158 -0.000000121 20 6 -0.000000509 0.000002850 0.000000688 21 6 0.000000548 -0.000001674 0.000004203 22 6 0.000000584 -0.000003274 -0.000002185 23 6 -0.000000096 0.000001573 0.000000510 24 6 0.000000119 -0.000000848 -0.000001556 25 6 0.000000049 0.000000550 0.000005731 26 6 0.000000257 -0.000001740 -0.000002130 27 6 -0.000000191 0.000000938 -0.000000814 28 6 0.000000030 -0.000001109 -0.000001812 29 6 -0.000000268 0.000001571 -0.000000454 30 6 -0.000000109 0.000000643 -0.000001069 31 6 -0.000000113 0.000001370 -0.000000835 32 1 0.000000210 -0.000001416 -0.000002126 33 1 0.000000291 -0.000001485 0.000001643 34 1 0.000000422 -0.000002564 0.000001072 35 1 -0.000000443 0.000002169 -0.000002706 36 1 -0.000000373 0.000001729 -0.000003051 37 1 -0.000000200 0.000000693 -0.000004461 38 1 -0.000000262 0.000001857 0.000001904 39 1 -0.000000579 0.000003369 0.000000799 40 1 0.000000236 -0.000001166 -0.000000167 41 1 -0.000000720 0.000004216 0.000000959 42 1 0.000000486 -0.000002827 0.000003794 43 1 0.000000738 -0.000004356 -0.000002338 44 1 -0.000000170 0.000001637 0.000006574 45 1 0.000000483 -0.000003122 -0.000002573 46 1 -0.000000297 0.000001657 -0.000000460 47 1 0.000000294 -0.000001852 -0.000002146 48 1 -0.000000511 0.000002950 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006574 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000052 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 94 DE= -3.50D-11 DEPred=-6.79D-11 R= 5.16D-01 Trust test= 5.16D-01 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00133 0.00311 0.00363 0.00491 0.00615 Eigenvalues --- 0.00874 0.00982 0.01147 0.01447 0.01514 Eigenvalues --- 0.01748 0.01878 0.01965 0.02101 0.02105 Eigenvalues --- 0.02142 0.02161 0.02173 0.02196 0.02206 Eigenvalues --- 0.02212 0.02219 0.02231 0.02250 0.02260 Eigenvalues --- 0.02272 0.02283 0.02290 0.02321 0.02465 Eigenvalues --- 0.02512 0.02697 0.03047 0.03433 0.03973 Eigenvalues --- 0.04943 0.05123 0.05264 0.05540 0.05612 Eigenvalues --- 0.05699 0.06034 0.06384 0.06546 0.06966 Eigenvalues --- 0.07735 0.08346 0.08504 0.09315 0.12276 Eigenvalues --- 0.14507 0.14967 0.15451 0.15935 0.15984 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16011 Eigenvalues --- 0.16033 0.16105 0.16175 0.16411 0.17109 Eigenvalues --- 0.17630 0.19322 0.20273 0.21960 0.22232 Eigenvalues --- 0.22869 0.23068 0.23338 0.23902 0.24101 Eigenvalues --- 0.24295 0.24743 0.24819 0.25018 0.25173 Eigenvalues --- 0.25413 0.25886 0.26300 0.26643 0.27378 Eigenvalues --- 0.28547 0.29505 0.29911 0.30570 0.32087 Eigenvalues --- 0.32541 0.32619 0.33910 0.34518 0.34523 Eigenvalues --- 0.34538 0.34664 0.34680 0.34973 0.35155 Eigenvalues --- 0.35445 0.35489 0.35559 0.35607 0.35654 Eigenvalues --- 0.35739 0.35816 0.36050 0.36071 0.36234 Eigenvalues --- 0.36491 0.40547 0.41382 0.42187 0.42574 Eigenvalues --- 0.42890 0.43549 0.44289 0.45862 0.46349 Eigenvalues --- 0.46592 0.46848 0.47539 0.47795 0.47913 Eigenvalues --- 0.48022 0.49152 0.50018 0.50491 0.51900 Eigenvalues --- 0.52500 0.53538 0.55374 0.56509 0.61065 Eigenvalues --- 0.63752 0.65494 1.28786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.26980179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80462 0.19538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 -0.00000 0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 -0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 0.00000 -0.00000 -2.84318 D6 -0.75744 0.00000 -0.00000 0.00000 0.00000 -0.75744 D7 1.35575 -0.00000 -0.00000 -0.00000 -0.00000 1.35575 D8 3.03743 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 0.00000 0.00001 1.05842 D12 3.12154 0.00000 0.00000 0.00000 0.00001 3.12154 D13 1.97337 0.00000 0.00000 0.00001 0.00001 1.97339 D14 -2.22346 0.00000 0.00000 0.00001 0.00002 -2.22344 D15 -0.16033 0.00000 0.00000 0.00001 0.00002 -0.16032 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 -0.00000 -0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 -0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93665 0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00000 -0.00000 0.06359 D50 1.14877 0.00000 0.00000 -0.00000 -0.00000 1.14877 D51 -1.99928 0.00000 0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00000 0.00000 1.92999 D64 -1.22228 0.00000 0.00000 0.00000 0.00000 -1.22227 D65 -2.17096 0.00000 0.00000 -0.00000 0.00000 -2.17096 D66 0.95996 0.00000 0.00000 0.00000 0.00000 0.95996 D67 -0.10476 0.00000 0.00000 -0.00000 0.00000 -0.10475 D68 3.02616 0.00000 0.00000 0.00000 0.00000 3.02617 D69 -0.00454 0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92633 0.00000 0.00001 0.00000 0.00001 -2.92633 D90 0.21689 0.00000 0.00001 0.00000 0.00001 0.21689 D91 0.22993 0.00000 0.00001 -0.00000 0.00001 0.22993 D92 -2.91004 0.00000 0.00001 0.00000 0.00001 -2.91003 D93 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 -0.00000 0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.486264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701264 2.596195 2 9 0 -3.549684 -0.999957 1.766489 3 9 0 -6.991854 -0.956894 -1.399021 4 8 0 -0.814832 0.236528 -1.265611 5 7 0 -2.119245 2.019135 0.700696 6 7 0 1.555788 -1.052667 0.249852 7 7 0 -1.848976 2.725769 -0.421573 8 7 0 -3.658818 3.572155 0.623498 9 7 0 8.633206 0.990225 -1.670500 10 6 0 -1.514161 -0.222351 -0.134562 11 6 0 -0.878708 -1.580827 0.288843 12 6 0 -1.367237 0.817528 1.004059 13 6 0 -2.998765 -0.433025 -0.467695 14 6 0 -0.818958 -2.561847 -0.886523 15 6 0 0.489515 -1.408363 0.897823 16 6 0 -3.943042 -0.806163 0.487316 17 6 0 -3.470916 -0.247432 -1.767013 18 6 0 2.659046 -0.984248 1.074819 19 6 0 -5.286133 -0.988489 0.208123 20 6 0 -4.810071 -0.419743 -2.100284 21 6 0 -3.203843 2.529765 1.300527 22 6 0 2.417613 -1.300344 2.383222 23 6 0 -5.695389 -0.787369 -1.100679 24 6 0 3.954101 -0.573982 0.498416 25 6 0 -2.799311 3.644593 -0.421974 26 6 0 5.152283 -0.726570 1.207338 27 6 0 3.990551 -0.017040 -0.785825 28 6 0 6.357721 -0.323896 0.655578 29 6 0 5.190590 0.387136 -1.349159 30 6 0 6.379794 0.236078 -0.627263 31 6 0 7.625998 0.652869 -1.204335 32 1 0 -1.530184 -1.997612 1.061710 33 1 0 -0.313094 1.081629 1.107597 34 1 0 -1.735285 0.429383 1.952634 35 1 0 -0.160353 -2.178875 -1.666815 36 1 0 -1.815120 -2.714651 -1.308433 37 1 0 -0.436392 -3.527055 -0.546648 38 1 0 -1.012761 1.183325 -1.366074 39 1 0 -2.758121 0.033444 -2.532435 40 1 0 -5.983030 -1.275008 0.985245 41 1 0 -5.163972 -0.273236 -3.113411 42 1 0 -3.613197 2.120655 2.212755 43 1 0 3.102529 -1.307169 3.218084 44 1 0 -2.866930 4.390557 -1.200596 45 1 0 5.152786 -1.174174 2.194896 46 1 0 3.064275 0.097109 -1.336160 47 1 0 7.280719 -0.446831 1.210499 48 1 0 5.210256 0.820016 -2.342852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755391 4.676627 0.000000 4 O 4.599870 4.266373 6.292666 0.000000 5 N 5.073740 3.506706 6.083410 2.957287 0.000000 6 N 2.560113 5.326238 8.705753 3.094914 4.810935 7 N 5.960626 4.643389 6.400516 2.824566 1.353465 8 N 7.159248 4.714080 5.975952 4.773196 2.188177 9 N 9.348028 12.813920 15.748253 9.486697 11.058772 10 C 3.851057 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107243 6.372497 2.392318 3.829919 12 C 3.663061 2.940685 6.368648 2.407097 1.449622 13 C 5.014810 2.369915 4.133590 2.419615 2.855133 14 C 3.920866 4.115196 6.398685 2.823938 5.019502 15 C 1.745041 4.151688 7.839017 3.014537 4.311870 16 C 5.234252 1.352246 3.588348 3.734388 3.369581 17 C 6.251324 3.613604 3.610506 2.745980 3.613022 18 C 2.534341 6.247158 9.962956 4.362997 5.656177 19 C 6.542591 2.333214 2.343800 4.864678 4.395180 20 C 7.400046 4.108181 2.353821 4.133921 4.586302 21 C 5.942886 3.577103 5.813207 4.189436 1.340483 22 C 1.715558 6.006598 10.146988 5.111229 5.867956 23 C 7.497707 3.587464 1.341106 4.989529 4.889808 24 C 3.981610 7.622090 11.115791 5.148927 6.606868 25 C 7.097823 5.188860 6.301247 4.032962 2.089256 26 C 4.705624 8.724198 12.422810 6.530659 7.789140 27 C 4.968942 8.020946 11.039589 4.835928 6.609489 28 C 6.079612 9.992390 13.521583 7.446514 8.794929 29 C 6.287202 9.382094 12.256461 6.007892 7.765244 30 C 6.759436 10.288458 13.446923 7.222890 8.785011 31 C 8.190471 11.681332 14.707509 8.451314 10.023252 32 H 2.775271 2.360172 6.080142 3.304472 4.075730 33 H 3.334494 3.904185 7.419201 2.568668 2.075251 34 H 3.346089 2.317263 6.386460 3.352839 2.059632 35 H 4.387976 4.966385 6.945095 2.534458 5.202466 36 H 4.787574 3.924798 5.467768 3.116387 5.151488 37 H 3.827535 4.629192 7.092697 3.850283 5.928582 38 H 5.212917 4.584283 6.350683 0.972467 2.488860 39 H 6.458470 4.491685 4.493316 2.328617 3.847631 40 H 6.949002 2.570441 2.608380 5.836211 5.085389 41 H 8.352866 5.191095 2.597629 4.752814 5.391915 42 H 5.822975 3.153000 5.825080 4.845597 2.128032 43 H 2.452440 6.815677 11.105715 6.150792 6.683446 44 H 8.043869 6.190911 6.756448 4.633712 3.130110 45 H 4.439282 8.714750 12.667111 7.041140 8.081601 46 H 4.898210 7.387451 10.111409 3.882253 5.891675 47 H 6.780240 10.858762 14.518129 8.493294 9.731403 48 H 7.108252 9.845585 12.366879 6.148381 8.026372 6 7 8 9 10 6 N 0.000000 7 N 5.130283 0.000000 8 N 6.980022 2.254789 0.000000 9 N 7.612556 10.698040 12.768033 0.000000 10 C 3.203402 2.980921 4.424081 10.334336 0.000000 11 C 2.491434 4.471340 5.864660 10.046186 1.558374 12 C 3.551131 2.430203 3.603352 10.353355 1.548998 13 C 4.652180 3.361863 4.203313 11.780286 1.536037 14 C 3.034533 5.407032 6.926106 10.127944 2.553819 15 C 1.297429 4.929543 6.487641 8.869567 2.546990 16 C 5.509472 4.205442 4.389647 12.885853 2.574302 17 C 5.475756 3.644286 4.509889 12.167617 2.548415 18 C 1.379286 6.027079 7.802558 6.864832 4.411207 19 C 6.842349 5.099635 4.860058 14.184235 3.864217 20 C 6.815269 4.634696 4.967859 13.523847 3.842662 21 C 6.049118 2.199935 1.323611 12.300932 3.533929 22 C 2.314163 6.502325 7.985041 7.766143 4.791674 23 C 7.380643 5.253401 5.111346 14.449678 4.328429 24 C 2.458217 6.738727 8.669639 5.389338 5.515994 25 C 6.440690 1.321883 1.355364 11.802836 4.085030 26 C 3.736027 7.974310 9.821172 4.831787 6.818827 27 C 2.841341 6.461868 8.566292 4.832337 5.546904 28 C 4.873837 8.821031 10.747618 3.509328 7.912089 29 C 4.223939 7.475634 9.609774 3.509784 6.841082 30 C 5.069638 8.599623 10.652115 2.595178 7.922590 31 C 6.470778 9.730609 11.798741 1.159995 9.244075 32 H 3.327950 4.961056 5.978747 10.940139 2.140765 33 H 2.963725 2.720385 4.198922 9.368162 2.164691 34 H 3.990877 3.305023 3.917091 10.997602 2.197736 35 H 2.808397 5.334567 7.110495 9.347187 2.829943 36 H 4.068595 5.512335 6.830485 11.091651 2.771301 37 H 3.275025 6.411618 7.883658 10.194433 3.500352 38 H 3.769392 1.992604 4.082466 9.652701 1.934928 39 H 5.246958 3.539900 4.826349 11.463887 2.713422 40 H 7.577864 5.922479 5.387746 15.027263 4.725764 41 H 7.554749 5.218163 5.569292 13.929840 4.711396 42 H 6.375058 3.227743 2.152829 12.896974 3.924988 43 H 3.356721 7.350448 8.732439 7.730761 5.807830 44 H 7.161908 2.101101 2.150392 12.001509 4.923955 45 H 4.091009 8.430903 10.131204 5.633759 7.126045 46 H 2.472439 5.646800 7.817684 5.649995 4.744256 47 H 5.836498 9.802059 11.669202 3.492064 8.899971 48 H 4.856356 7.560156 9.748537 3.492509 7.154080 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837937 4.492073 17 C 3.567076 3.638468 1.394848 3.628314 4.912650 18 C 3.672788 4.411616 5.890163 4.293273 2.217671 19 C 4.447782 4.387819 2.448943 4.861003 5.831817 20 C 4.744645 4.798009 2.438515 4.689435 6.168600 21 C 4.829775 2.528393 3.456414 6.032858 5.414049 22 C 3.915460 4.551105 6.181999 4.770536 2.436316 23 C 5.075506 5.073314 2.792492 5.193670 6.529371 24 C 4.941022 5.523460 7.021082 5.352734 3.585955 25 C 5.612396 3.475155 4.082749 6.531270 6.171758 26 C 6.160052 6.702962 8.326553 6.588491 4.722504 27 C 5.225899 5.710173 7.008907 5.442201 4.126463 28 C 7.353930 7.816602 9.424303 7.674062 5.972486 29 C 6.587284 6.980542 8.277390 6.710082 5.511157 30 C 7.538319 7.938248 9.403751 7.727718 6.302813 31 C 8.919025 9.261879 10.705485 9.041720 7.719918 32 H 1.093368 2.820441 2.635098 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624547 34 H 2.746429 1.088995 2.863236 4.224681 3.072405 35 H 2.167554 4.191487 3.541534 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726290 38 H 3.224477 2.424251 2.713648 3.780719 3.754851 39 H 3.754686 3.880224 2.130412 3.633856 4.938888 40 H 5.160679 5.067998 3.424296 5.641552 6.474509 41 H 5.625710 5.706008 3.422495 5.392208 7.024274 42 H 4.987969 2.864162 3.752815 6.272090 5.569135 43 H 4.950312 5.421720 7.181565 5.813784 3.495954 44 H 6.467525 4.458265 4.880724 7.254567 7.021151 45 H 6.338559 6.920669 8.607350 6.861669 4.845961 46 H 4.582927 5.062996 6.147823 4.727760 3.726461 47 H 8.289249 8.742331 10.415580 8.629923 6.866058 48 H 7.054456 7.380057 8.513187 7.064652 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796716 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512285 4.146559 6.839058 4.231712 4.779653 22 C 6.655569 7.280649 1.367525 8.010992 8.550830 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900563 7.769793 1.475712 9.254080 9.142633 25 C 4.684459 4.172294 7.311650 5.295918 4.835153 26 C 9.124128 9.134326 2.510018 10.489402 10.501572 27 C 8.073753 7.529230 2.484028 9.380218 8.907352 28 C 10.313419 10.123088 3.780480 11.671385 11.503197 29 C 9.392542 8.694767 3.763652 10.680786 10.061236 30 C 10.435013 9.928208 4.269689 11.759731 11.305440 31 C 11.782748 11.147586 5.704849 13.092449 12.514354 32 H 2.751611 3.851136 4.310073 3.981719 4.821362 33 H 4.138240 4.472319 3.619743 5.461278 5.724284 34 H 2.923683 4.160081 4.698836 4.202642 5.157661 35 H 4.564356 3.834102 4.110073 5.586235 4.990222 36 H 3.375662 3.006515 5.356524 4.162632 3.855304 37 H 4.557294 4.631799 4.321661 5.525756 5.585538 38 H 3.997458 2.872341 4.913094 5.045452 4.186700 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839261 2.163305 8.902046 3.399868 1.083115 42 H 3.413532 4.633210 7.090582 4.060054 5.146692 43 H 7.572857 8.317717 2.212361 8.918019 9.575061 44 H 5.568928 4.711323 8.037566 6.063923 5.265379 45 H 9.262037 9.535398 2.740325 10.627923 10.875488 46 H 7.296811 6.558435 2.673269 8.561112 7.928199 47 H 11.252774 11.158091 4.654792 12.618395 12.535917 48 H 9.717879 8.765488 4.630823 10.952276 10.099643 21 22 23 24 25 21 C 0.000000 22 C 6.887868 0.000000 23 C 4.793430 8.844292 0.000000 24 C 7.843009 2.537891 9.783420 0.000000 25 C 2.091290 7.716075 5.337620 8.015739 0.000000 26 C 8.968682 3.031558 11.090655 1.400534 9.218979 27 C 7.911914 3.763490 9.721624 1.400282 7.722834 28 C 9.999143 4.411650 12.189205 2.421701 10.037991 29 C 9.059702 4.946479 10.951975 2.422021 8.678088 30 C 10.041090 5.207926 12.127721 2.794161 9.793676 31 C 11.273089 6.619130 13.399418 4.229344 10.874262 32 H 4.832733 4.221098 4.846602 5.693979 5.970466 33 H 3.238943 3.841584 6.110544 4.617478 3.884540 34 H 2.644525 4.519283 5.146420 5.957399 4.136241 35 H 6.343441 4.880627 5.735279 4.918601 6.513563 36 H 6.019895 5.791770 4.337519 6.413351 6.495724 37 H 6.910566 4.657007 5.955660 5.393443 7.551918 38 H 3.704660 5.656261 5.087345 5.588753 3.184482 39 H 4.595855 7.261604 3.369154 7.389787 4.182838 40 H 4.722243 8.516207 2.161390 9.973716 6.026508 41 H 5.584064 9.420634 2.144255 9.811982 5.308939 42 H 1.080325 6.935629 4.875549 8.213649 3.150649 43 H 7.626888 1.079885 9.814544 2.942674 8.520662 44 H 3.135550 8.553157 5.900939 8.605798 1.080411 45 H 9.184351 2.744551 11.344308 2.162202 9.659418 46 H 7.222135 4.025525 8.807353 2.146585 6.913900 47 H 10.899278 5.074797 13.184722 3.404352 11.000533 48 H 9.327085 5.884773 11.093231 3.404991 8.707535 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803831 6.149354 8.073742 7.527822 8.391052 33 H 5.757593 4.828403 6.832246 6.067001 6.965590 34 H 7.023552 6.362676 8.230828 7.672768 8.517496 35 H 6.212411 4.762318 7.163781 5.942888 7.048843 36 H 7.669829 6.423086 8.738901 7.661770 8.736556 37 H 6.492493 5.654664 7.606941 6.901293 7.786402 38 H 6.948231 5.177904 7.789916 6.254259 7.489525 39 H 8.782825 6.971210 9.663835 8.044082 9.336607 40 H 11.151023 10.207423 12.381738 11.535248 12.558781 41 H 11.193726 9.449263 12.122593 10.524525 11.819427 42 H 9.270987 8.448562 10.383633 9.653962 10.558276 43 H 2.929451 4.299337 4.257879 5.300035 5.282875 44 H 9.812794 8.162352 10.524526 8.998505 10.153340 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279978 3.311365 0.000000 34 H 9.881802 2.593476 1.778241 0.000000 35 H 8.298189 3.058453 4.283874 4.731155 0.000000 36 H 10.024258 2.492571 4.743947 4.530550 1.775879 37 H 9.105298 2.474347 4.898132 4.856638 1.774418 38 H 8.656541 4.034875 2.572727 3.479123 3.481584 39 H 10.487015 4.307075 4.508512 4.617229 3.520234 40 H 13.918212 4.511745 6.141408 4.678048 6.461731 41 H 12.964782 5.797372 6.571422 6.157466 5.546197 42 H 11.838513 4.756466 3.632028 2.540594 6.742340 43 H 6.622787 5.156422 4.671936 5.293526 5.938729 44 H 11.138756 6.907504 4.774813 5.187907 7.120418 45 H 4.583627 6.828195 6.012213 7.076411 6.644673 46 H 4.597344 5.589874 4.283438 5.827722 3.960765 47 H 2.675814 8.947573 7.746790 9.088830 8.163851 48 H 2.675812 8.060000 6.517778 8.175839 6.188200 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815738 0.000000 39 H 3.152691 4.691581 2.393513 0.000000 40 H 4.970413 6.179289 6.022929 4.948348 0.000000 41 H 4.520317 6.286941 4.733636 2.493933 4.298068 42 H 6.245962 7.042941 4.522043 5.253992 4.318960 43 H 6.830346 5.623617 6.644748 8.319431 9.355960 44 H 7.183448 8.308053 3.708324 4.557419 6.825438 45 H 7.949723 6.655150 7.500151 9.294538 11.201777 46 H 5.631630 5.100251 4.219357 5.944360 9.440622 47 H 9.706818 8.492888 8.836172 10.724669 13.291488 48 H 7.932200 7.349014 6.309677 8.009349 11.864022 41 42 43 44 45 41 H 0.000000 42 H 6.041827 0.000000 43 H 10.463837 7.606683 0.000000 44 H 5.539515 4.166573 9.360729 0.000000 45 H 11.637238 9.364756 2.295246 10.334962 0.000000 46 H 8.426139 7.828037 4.765984 7.323337 4.294927 47 H 13.175608 11.237166 4.714642 11.497325 2.454825 48 H 10.460094 10.014916 6.315967 8.904743 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237676707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816509825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3141. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3141. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2445 949. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000570 -0.000003453 -0.000002280 2 9 0.000000381 -0.000002264 -0.000000376 3 9 -0.000000333 0.000002002 0.000000468 4 8 -0.000000290 0.000001629 0.000000610 5 7 0.000000189 -0.000000889 0.000003403 6 7 0.000000014 -0.000000427 -0.000001641 7 7 0.000000129 0.000000743 0.000004187 8 7 0.000000219 -0.000000913 0.000005633 9 7 -0.000000412 0.000001891 -0.000000547 10 6 -0.000000035 0.000000201 0.000000137 11 6 0.000000028 -0.000000419 -0.000001771 12 6 0.000000288 -0.000001332 0.000001535 13 6 -0.000000113 0.000000660 0.000000223 14 6 -0.000000276 0.000001176 -0.000003075 15 6 0.000000207 -0.000001201 -0.000001865 16 6 0.000000094 -0.000000567 -0.000000068 17 6 -0.000000377 0.000002391 0.000000621 18 6 0.000000184 -0.000001529 -0.000001811 19 6 0.000000063 -0.000000176 0.000000065 20 6 -0.000000479 0.000002882 0.000000663 21 6 0.000000300 -0.000001666 0.000004159 22 6 0.000000518 -0.000003252 -0.000002118 23 6 -0.000000307 0.000001568 0.000000383 24 6 0.000000138 -0.000000793 -0.000001543 25 6 -0.000000021 0.000000647 0.000005533 26 6 0.000000268 -0.000001763 -0.000002009 27 6 -0.000000186 0.000000892 -0.000000840 28 6 0.000000133 -0.000001107 -0.000001689 29 6 -0.000000365 0.000001590 -0.000000613 30 6 -0.000000206 0.000000586 -0.000001019 31 6 -0.000000039 0.000001423 -0.000000863 32 1 0.000000198 -0.000001393 -0.000002170 33 1 0.000000303 -0.000001480 0.000001619 34 1 0.000000472 -0.000002549 0.000001080 35 1 -0.000000440 0.000002169 -0.000002715 36 1 -0.000000368 0.000001743 -0.000003045 37 1 -0.000000217 0.000000700 -0.000004433 38 1 -0.000000271 0.000001787 0.000001909 39 1 -0.000000570 0.000003402 0.000000802 40 1 0.000000196 -0.000001175 -0.000000188 41 1 -0.000000722 0.000004223 0.000000943 42 1 0.000000573 -0.000002870 0.000003696 43 1 0.000000716 -0.000004370 -0.000002327 44 1 -0.000000133 0.000001627 0.000006579 45 1 0.000000478 -0.000003051 -0.000002619 46 1 -0.000000293 0.000001632 -0.000000461 47 1 0.000000289 -0.000001819 -0.000002143 48 1 -0.000000499 0.000002896 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006579 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000061 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 95 DE= 3.87D-11 DEPred=-6.49D-12 R=-5.96D+00 Trust test=-5.96D+00 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00160 0.00297 0.00315 0.00540 0.00618 Eigenvalues --- 0.00898 0.00959 0.01227 0.01460 0.01510 Eigenvalues --- 0.01744 0.01872 0.01964 0.02099 0.02106 Eigenvalues --- 0.02148 0.02163 0.02178 0.02196 0.02208 Eigenvalues --- 0.02209 0.02217 0.02230 0.02249 0.02262 Eigenvalues --- 0.02273 0.02284 0.02292 0.02320 0.02477 Eigenvalues --- 0.02516 0.02702 0.02987 0.03384 0.03960 Eigenvalues --- 0.04955 0.05263 0.05322 0.05561 0.05612 Eigenvalues --- 0.05709 0.06001 0.06384 0.06530 0.07022 Eigenvalues --- 0.07726 0.08315 0.08588 0.09313 0.12334 Eigenvalues --- 0.14482 0.15325 0.15591 0.15921 0.15984 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16010 Eigenvalues --- 0.16030 0.16091 0.16178 0.16447 0.17086 Eigenvalues --- 0.17623 0.19603 0.20482 0.21977 0.22222 Eigenvalues --- 0.22867 0.22989 0.23315 0.23915 0.24037 Eigenvalues --- 0.24261 0.24716 0.24853 0.25007 0.25215 Eigenvalues --- 0.25573 0.25863 0.26476 0.26642 0.27419 Eigenvalues --- 0.28716 0.29397 0.29894 0.30778 0.32075 Eigenvalues --- 0.32611 0.32816 0.34078 0.34515 0.34525 Eigenvalues --- 0.34583 0.34662 0.34767 0.35029 0.35170 Eigenvalues --- 0.35454 0.35489 0.35567 0.35607 0.35653 Eigenvalues --- 0.35734 0.35821 0.36047 0.36071 0.36242 Eigenvalues --- 0.36644 0.40567 0.41498 0.42171 0.42645 Eigenvalues --- 0.42972 0.43580 0.44333 0.45972 0.46427 Eigenvalues --- 0.46690 0.46933 0.47542 0.47812 0.47925 Eigenvalues --- 0.47970 0.49266 0.49792 0.50463 0.51975 Eigenvalues --- 0.52501 0.53566 0.55385 0.56559 0.61313 Eigenvalues --- 0.64419 0.65740 1.28975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-9.34848022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48624 0.51376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75744 0.00000 -0.00000 0.00001 0.00001 -0.75743 D7 1.35575 -0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 -0.00000 -0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00001 -0.00001 -1.02795 D11 1.05842 -0.00000 -0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00001 -0.00001 3.12153 D13 1.97339 -0.00000 -0.00001 -0.00002 -0.00002 1.97336 D14 -2.22344 -0.00000 -0.00001 -0.00001 -0.00002 -2.22347 D15 -0.16032 -0.00000 -0.00001 -0.00001 -0.00002 -0.16034 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11910 -0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 0.00000 -0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00001 -0.92119 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00001 1.25050 D32 -2.98703 -0.00000 -0.00000 -0.00000 -0.00001 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 -0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00001 1.22534 D36 1.17484 -0.00000 -0.00000 -0.00000 -0.00001 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00001 -2.93666 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00001 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 0.00000 -0.00000 -0.00000 0.06359 D50 1.14877 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 0.00000 0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 -0.00000 -0.00000 -0.00000 -0.00000 1.92999 D64 -1.22227 -0.00000 -0.00000 -0.00000 -0.00000 -1.22228 D65 -2.17096 -0.00000 -0.00000 -0.00000 -0.00000 -2.17096 D66 0.95996 -0.00000 -0.00000 -0.00000 -0.00000 0.95996 D67 -0.10475 -0.00000 -0.00000 -0.00000 -0.00000 -0.10476 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00000 3.02616 D69 -0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 -0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 0.00000 -0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92633 -0.00000 -0.00000 0.00001 0.00001 -2.92632 D90 0.21689 -0.00000 -0.00000 0.00001 0.00001 0.21690 D91 0.22993 -0.00000 -0.00000 0.00001 0.00001 0.22994 D92 -2.91003 -0.00000 -0.00000 0.00001 0.00001 -2.91002 D93 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 -0.00000 0.00000 0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 0.00000 0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.662002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701252 2.596202 2 9 0 -3.549688 -0.999967 1.766486 3 9 0 -6.991847 -0.956898 -1.399035 4 8 0 -0.814829 0.236536 -1.265600 5 7 0 -2.119252 2.019137 0.700704 6 7 0 1.555790 -1.052663 0.249856 7 7 0 -1.848970 2.725779 -0.421558 8 7 0 -3.658841 3.572141 0.623483 9 7 0 8.633209 0.990208 -1.670515 10 6 0 -1.514161 -0.222346 -0.134554 11 6 0 -0.878707 -1.580821 0.288851 12 6 0 -1.367244 0.817531 1.004069 13 6 0 -2.998763 -0.433023 -0.467693 14 6 0 -0.818958 -2.561842 -0.886514 15 6 0 0.489517 -1.408356 0.897829 16 6 0 -3.943042 -0.806169 0.487313 17 6 0 -3.470911 -0.247424 -1.767012 18 6 0 2.659049 -0.984244 1.074821 19 6 0 -5.286131 -0.988497 0.208115 20 6 0 -4.810064 -0.419738 -2.100288 21 6 0 -3.203868 2.529753 1.300516 22 6 0 2.417617 -1.300335 2.383224 23 6 0 -5.695384 -0.787371 -1.100688 24 6 0 3.954104 -0.573982 0.498414 25 6 0 -2.799315 3.644592 -0.421973 26 6 0 5.152288 -0.726577 1.207332 27 6 0 3.990551 -0.017037 -0.785826 28 6 0 6.357726 -0.323907 0.655569 29 6 0 5.190591 0.387135 -1.349163 30 6 0 6.379797 0.236069 -0.627272 31 6 0 7.626001 0.652856 -1.204347 32 1 0 -1.530181 -1.997606 1.061719 33 1 0 -0.313102 1.081635 1.107613 34 1 0 -1.735296 0.429385 1.952642 35 1 0 -0.160354 -2.178871 -1.666806 36 1 0 -1.815119 -2.714648 -1.308422 37 1 0 -0.436390 -3.527050 -0.546638 38 1 0 -1.012754 1.183333 -1.366060 39 1 0 -2.758114 0.033457 -2.532430 40 1 0 -5.983031 -1.275021 0.985233 41 1 0 -5.163962 -0.273226 -3.113416 42 1 0 -3.613234 2.120635 2.212735 43 1 0 3.102535 -1.307158 3.218086 44 1 0 -2.866928 4.390559 -1.200593 45 1 0 5.152792 -1.174183 2.194889 46 1 0 3.064274 0.097118 -1.336157 47 1 0 7.280725 -0.446848 1.210486 48 1 0 5.210255 0.820017 -2.342855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447626 0.000000 3 F 8.755398 4.676627 0.000000 4 O 4.599866 4.266373 6.292666 0.000000 5 N 5.073740 3.506712 6.083410 2.957286 0.000000 6 N 2.560113 5.326241 8.705751 3.094911 4.810941 7 N 5.960621 4.643400 6.400529 2.824568 1.353465 8 N 7.159252 4.714079 5.975928 4.773186 2.188177 9 N 9.348028 12.813928 15.748248 9.486696 11.058788 10 C 3.851056 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107240 6.372498 2.392318 3.829919 12 C 3.663061 2.940687 6.368648 2.407098 1.449622 13 C 5.014812 2.369915 4.133590 2.419614 2.855133 14 C 3.920867 4.115186 6.398679 2.823941 5.019502 15 C 1.745041 4.151690 7.839019 3.014534 4.311873 16 C 5.234258 1.352246 3.588348 3.734388 3.369585 17 C 6.251326 3.613604 3.610506 2.745979 3.613019 18 C 2.534341 6.247165 9.962957 4.362992 5.656184 19 C 6.542598 2.333214 2.343800 4.864678 4.395183 20 C 7.400050 4.108181 2.353821 4.133921 4.586299 21 C 5.942892 3.577100 5.813184 4.189428 1.340483 22 C 1.715558 6.006607 10.146993 5.111223 5.867960 23 C 7.497712 3.587463 1.341106 4.989529 4.889809 24 C 3.981610 7.622097 11.115790 5.148923 6.606878 25 C 7.097821 5.188867 6.301245 4.032957 2.089257 26 C 4.705624 8.724207 12.422810 6.530656 7.789153 27 C 4.968942 8.020951 11.039585 4.835924 6.609499 28 C 6.079612 9.992400 13.521582 7.446511 8.794944 29 C 6.287202 9.382100 12.256456 6.007889 7.765255 30 C 6.759436 10.288466 13.446920 7.222887 8.785026 31 C 8.190471 11.681340 14.707505 8.451312 10.023268 32 H 2.775272 2.360167 6.080146 3.304472 4.075728 33 H 3.334489 3.904186 7.419201 2.568669 2.075251 34 H 3.346094 2.317266 6.386459 3.352840 2.059632 35 H 4.387977 4.966377 6.945086 2.534461 5.202467 36 H 4.787575 3.924783 5.467760 3.116392 5.151486 37 H 3.827536 4.629181 7.092692 3.850286 5.928581 38 H 5.212909 4.584286 6.350688 0.972467 2.488859 39 H 6.458471 4.491685 4.493316 2.328616 3.847626 40 H 6.949010 2.570441 2.608380 5.836211 5.085393 41 H 8.352869 5.191095 2.597629 4.752813 5.391911 42 H 5.822987 3.152988 5.825043 4.845587 2.128032 43 H 2.452441 6.815687 11.105721 6.150786 6.683451 44 H 8.043865 6.190920 6.756452 4.633708 3.130110 45 H 4.439282 8.714760 12.667113 7.041137 8.081615 46 H 4.898209 7.387455 10.111403 3.882249 5.891681 47 H 6.780241 10.858772 14.518129 8.493292 9.731419 48 H 7.108252 9.845590 12.366872 6.148379 8.026383 6 7 8 9 10 6 N 0.000000 7 N 5.130284 0.000000 8 N 6.980028 2.254789 0.000000 9 N 7.612556 10.698045 12.768058 0.000000 10 C 3.203403 2.980925 4.424072 10.334339 0.000000 11 C 2.491434 4.471342 5.864653 10.046186 1.558374 12 C 3.551140 2.430202 3.603351 10.353370 1.548998 13 C 4.652180 3.361873 4.203298 11.780286 1.536037 14 C 3.034531 5.407037 6.926094 10.127940 2.553819 15 C 1.297429 4.929541 6.487642 8.869567 2.546990 16 C 5.509473 4.205454 4.389637 12.885856 2.574302 17 C 5.475754 3.644294 4.509863 12.167611 2.548415 18 C 1.379286 6.027077 7.802570 6.864832 4.411208 19 C 6.842349 5.099649 4.860044 14.184236 3.864217 20 C 6.815267 4.634705 4.967831 13.523840 3.842662 21 C 6.049127 2.199935 1.323611 12.300960 3.533920 22 C 2.314163 6.502320 7.985053 7.766143 4.791675 23 C 7.380642 5.253413 5.111323 14.449674 4.328429 24 C 2.458217 6.738726 8.669655 5.389339 5.515996 25 C 6.440691 1.321883 1.355364 11.802848 4.085027 26 C 3.736026 7.974312 9.821194 4.831787 6.818830 27 C 2.841342 6.461868 8.566304 4.832338 5.546906 28 C 4.873836 8.821034 10.747643 3.509329 7.912092 29 C 4.223939 7.475635 9.609789 3.509784 6.841084 30 C 5.069638 8.599626 10.652137 2.595178 7.922593 31 C 6.470778 9.730613 11.798765 1.159995 9.244078 32 H 3.327951 4.961059 5.978739 10.940139 2.140765 33 H 2.963736 2.720380 4.198926 9.368182 2.164691 34 H 3.990888 3.305023 3.917092 10.997621 2.197736 35 H 2.808396 5.334572 7.110484 9.347183 2.829943 36 H 4.068593 5.512343 6.830468 11.091647 2.771301 37 H 3.275022 6.411622 7.883647 10.194427 3.500352 38 H 3.769387 1.992607 4.082458 9.652699 1.934929 39 H 5.246955 3.539904 4.826322 11.463878 2.713423 40 H 7.577865 5.922493 5.387737 15.027266 4.725764 41 H 7.554745 5.218171 5.569260 13.929829 4.711396 42 H 6.375070 3.227743 2.152829 12.897009 3.924976 43 H 3.356721 7.350442 8.732453 7.730761 5.807830 44 H 7.161906 2.101101 2.150392 12.001515 4.923953 45 H 4.091008 8.430905 10.131228 5.633759 7.126047 46 H 2.472440 5.646797 7.817689 5.649995 4.744257 47 H 5.836498 9.802064 11.669231 3.492064 8.899974 48 H 4.856357 7.560157 9.748550 3.492509 7.154082 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910894 3.075522 0.000000 15 C 1.507526 2.900590 3.870920 2.495299 0.000000 16 C 3.166958 3.088394 1.393893 3.837928 4.492075 17 C 3.567078 3.638466 1.394848 3.628314 4.912650 18 C 3.672788 4.411625 5.890164 4.293272 2.217671 19 C 4.447781 4.387820 2.448943 4.860995 5.831818 20 C 4.744646 4.798008 2.438515 4.689434 6.168600 21 C 4.829769 2.528393 3.456396 6.032847 5.414052 22 C 3.915460 4.551110 6.182001 4.770535 2.436316 23 C 5.075506 5.073314 2.792492 5.193665 6.529372 24 C 4.941022 5.523472 7.021082 5.352731 3.585955 25 C 5.612393 3.475154 4.082747 6.531267 6.171757 26 C 6.160052 6.702976 8.326555 6.588487 4.722504 27 C 5.225900 5.710184 7.008907 5.442201 4.126463 28 C 7.353929 7.816617 9.424304 7.674058 5.972486 29 C 6.587284 6.980554 8.277389 6.710081 5.511157 30 C 7.538318 7.938262 9.403751 7.727715 6.302813 31 C 8.919025 9.261894 10.705485 9.041716 7.719918 32 H 1.093368 2.820438 2.635100 2.149375 2.110275 33 H 2.842350 1.091645 3.462449 4.184179 2.624549 34 H 2.746429 1.088995 2.863236 4.224680 3.072412 35 H 2.167554 4.191490 3.541528 1.090542 2.755609 36 H 2.171109 4.245527 2.704376 1.092563 3.447505 37 H 2.163675 4.706014 4.018083 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780722 3.754845 39 H 3.754689 3.880221 2.130412 3.633861 4.938887 40 H 5.160677 5.068000 3.424297 5.641542 6.474511 41 H 5.625712 5.706006 3.422495 5.392209 7.024274 42 H 4.987960 2.864161 3.752791 6.272074 5.569140 43 H 4.950313 5.421725 7.181568 5.813783 3.495954 44 H 6.467523 4.458264 4.880725 7.254565 7.021148 45 H 6.338557 6.920682 8.607352 6.861664 4.845960 46 H 4.582928 5.063004 6.147821 4.727762 3.726462 47 H 8.289248 8.742347 10.415582 8.629917 6.866058 48 H 7.054457 7.380068 8.513185 7.064652 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630572 6.796714 0.000000 19 C 1.383866 2.783045 7.992315 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512272 4.146535 6.839072 4.231696 4.779627 22 C 6.655574 7.280649 1.367525 8.010998 8.550831 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900566 7.769790 1.475712 9.254083 9.142630 25 C 4.684462 4.172285 7.311652 5.295921 4.835146 26 C 9.124132 9.134323 2.510018 10.489406 10.501569 27 C 8.073755 7.529225 2.484027 9.380218 8.907346 28 C 10.313424 10.123085 3.780480 11.671388 11.503193 29 C 9.392543 8.694761 3.763652 10.680786 10.061229 30 C 10.435016 9.928203 4.269689 11.759732 11.305434 31 C 11.782751 11.147580 5.704849 13.092450 12.514347 32 H 2.751611 3.851141 4.310073 3.981721 4.821368 33 H 4.138241 4.472318 3.619753 5.461279 5.724283 34 H 2.923684 4.160079 4.698849 4.202642 5.157660 35 H 4.564348 3.834099 4.110071 5.586225 4.990216 36 H 3.375650 3.006517 5.356522 4.162620 3.855302 37 H 4.557286 4.631800 4.321659 5.525748 5.585538 38 H 3.997462 2.872345 4.913087 5.045456 4.186704 39 H 3.350802 1.082976 6.587384 3.865986 2.145374 40 H 2.151581 3.865431 8.647435 1.082440 3.409956 41 H 3.839260 2.163305 8.902043 3.399868 1.083115 42 H 3.413508 4.633179 7.090603 4.060024 5.146656 43 H 7.572864 8.317718 2.212360 8.918027 9.575063 44 H 5.568935 4.711318 8.037564 6.063930 5.265377 45 H 9.262043 9.535396 2.740325 10.627928 10.875487 46 H 7.296811 6.558429 2.673269 8.561110 7.928192 47 H 11.252779 11.158088 4.654792 12.618400 12.535914 48 H 9.717880 8.765482 4.630823 10.952274 10.099635 21 22 23 24 25 21 C 0.000000 22 C 6.887883 0.000000 23 C 4.793407 8.844296 0.000000 24 C 7.843029 2.537891 9.783419 0.000000 25 C 2.091290 7.716076 5.337619 8.015744 0.000000 26 C 8.968707 3.031558 11.090656 1.400534 9.218989 27 C 7.911930 3.763490 9.721621 1.400282 7.722837 28 C 9.999171 4.411651 12.189204 2.421701 10.038002 29 C 9.059721 4.946479 10.951971 2.422021 8.678094 30 C 10.041114 5.207926 12.127718 2.794161 9.793685 31 C 11.273116 6.619130 13.399414 4.229344 10.874273 32 H 4.832725 4.221099 4.846606 5.693979 5.970464 33 H 3.238949 3.841587 6.110544 4.617492 3.884539 34 H 2.644527 4.519294 5.146419 5.957415 4.136241 35 H 6.343431 4.880626 5.735270 4.918599 6.513559 36 H 6.019878 5.791770 4.337511 6.413349 6.495720 37 H 6.910555 4.657006 5.955655 5.393439 7.551914 38 H 3.704653 5.656252 5.087350 5.588747 3.184478 39 H 4.595831 7.261601 3.369154 7.389781 4.182825 40 H 4.722230 8.516215 2.161390 9.973720 6.026514 41 H 5.584036 9.420634 2.144255 9.811977 5.308929 42 H 1.080325 6.935652 4.875513 8.213675 3.150650 43 H 7.626906 1.079885 9.814549 2.942674 8.520663 44 H 3.135550 8.553154 5.900942 8.605798 1.080411 45 H 9.184378 2.744552 11.344310 2.162202 9.659429 46 H 7.222144 4.025524 8.807348 2.146585 6.913898 47 H 10.899309 5.074798 13.184722 3.404352 11.000546 48 H 9.327102 5.884773 11.093225 3.404991 8.707539 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803831 6.149355 8.073742 7.527823 8.391052 33 H 5.757608 4.828418 6.832264 6.067018 6.965608 34 H 7.023570 6.362690 8.230847 7.672783 8.517514 35 H 6.212406 4.762318 7.163776 5.942886 7.048839 36 H 7.669824 6.423086 8.738896 7.661768 8.736552 37 H 6.492486 5.654663 7.606933 6.901290 7.786396 38 H 6.948226 5.177898 7.789912 6.254255 7.489521 39 H 8.782820 6.971202 9.663828 8.044073 9.336599 40 H 11.151029 10.207425 12.381744 11.535250 12.558784 41 H 11.193721 9.449255 12.122586 10.524515 11.819418 42 H 9.271020 8.448583 10.383669 9.653987 10.558308 43 H 2.929452 4.299336 4.257880 5.300034 5.282875 44 H 9.812798 8.162350 10.524531 8.998505 10.153344 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279997 3.311361 0.000000 34 H 9.881821 2.593472 1.778241 0.000000 35 H 8.298185 3.058453 4.283880 4.731157 0.000000 36 H 10.024254 2.492571 4.743948 4.530547 1.775879 37 H 9.105292 2.474347 4.898134 4.856638 1.774418 38 H 8.656538 4.034875 2.572725 3.479122 3.481587 39 H 10.487006 4.307080 4.508511 4.617227 3.520235 40 H 13.918215 4.511745 6.141409 4.678048 6.461720 41 H 12.964772 5.797378 6.571421 6.157464 5.546192 42 H 11.838548 4.756453 3.632036 2.540596 6.742327 43 H 6.622787 5.156423 4.671938 5.293537 5.938729 44 H 11.138761 6.907503 4.774811 5.187908 7.120415 45 H 4.583627 6.828193 6.012227 7.076430 6.644667 46 H 4.597344 5.589875 4.283451 5.827733 3.960768 47 H 2.675814 8.947572 7.746808 9.088850 8.163845 48 H 2.675812 8.060001 6.517795 8.175853 6.188200 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980122 4.815740 0.000000 39 H 3.152700 4.691586 2.393515 0.000000 40 H 4.970398 6.179279 6.022934 4.948349 0.000000 41 H 4.520319 6.286943 4.733640 2.493933 4.298068 42 H 6.245937 7.042927 4.522035 5.253963 4.318933 43 H 6.830346 5.623616 6.644738 8.319428 9.355970 44 H 7.183446 8.308051 3.708320 4.557408 6.825448 45 H 7.949717 6.655141 7.500146 9.294534 11.201785 46 H 5.631632 5.100253 4.219350 5.944352 9.440622 47 H 9.706812 8.492879 8.836168 10.724663 13.291494 48 H 7.932200 7.349013 6.309673 8.009340 11.864022 41 42 43 44 45 41 H 0.000000 42 H 6.041789 0.000000 43 H 10.463838 7.606711 0.000000 44 H 5.539509 4.166574 9.360726 0.000000 45 H 11.637234 9.364793 2.295249 10.334967 0.000000 46 H 8.426130 7.828050 4.765982 7.323330 4.294927 47 H 13.175602 11.237206 4.714643 11.497333 2.454825 48 H 10.460082 10.014937 6.315966 8.904742 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238006050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816838817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2399 905. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000531 -0.000003485 -0.000002336 2 9 0.000000386 -0.000002254 -0.000000330 3 9 -0.000000321 0.000002019 0.000000481 4 8 -0.000000282 0.000001646 0.000000684 5 7 0.000000096 -0.000000913 0.000003077 6 7 -0.000000030 -0.000000435 -0.000001573 7 7 -0.000000186 0.000000407 0.000004003 8 7 0.000000376 -0.000000693 0.000005794 9 7 -0.000000360 0.000001944 -0.000000549 10 6 0.000000012 0.000000161 0.000000188 11 6 0.000000022 -0.000000354 -0.000001808 12 6 0.000000339 -0.000001363 0.000001508 13 6 -0.000000107 0.000000699 0.000000184 14 6 -0.000000262 0.000001145 -0.000003101 15 6 0.000000228 -0.000001202 -0.000001858 16 6 0.000000127 -0.000000558 0.000000002 17 6 -0.000000414 0.000002410 0.000000589 18 6 0.000000213 -0.000001515 -0.000001795 19 6 -0.000000036 -0.000000146 -0.000000024 20 6 -0.000000485 0.000002855 0.000000698 21 6 0.000000465 -0.000001563 0.000004324 22 6 0.000000530 -0.000003266 -0.000002122 23 6 -0.000000260 0.000001583 0.000000388 24 6 0.000000139 -0.000000822 -0.000001545 25 6 0.000000084 0.000000560 0.000005583 26 6 0.000000312 -0.000001752 -0.000002060 27 6 -0.000000163 0.000000922 -0.000000887 28 6 0.000000080 -0.000001016 -0.000001897 29 6 -0.000000156 0.000001556 -0.000000452 30 6 -0.000000048 0.000000667 -0.000001093 31 6 -0.000000406 0.000001275 -0.000000715 32 1 0.000000193 -0.000001397 -0.000002146 33 1 0.000000303 -0.000001475 0.000001637 34 1 0.000000445 -0.000002563 0.000001079 35 1 -0.000000437 0.000002174 -0.000002712 36 1 -0.000000363 0.000001730 -0.000003048 37 1 -0.000000204 0.000000699 -0.000004452 38 1 -0.000000293 0.000001813 0.000001906 39 1 -0.000000583 0.000003363 0.000000788 40 1 0.000000207 -0.000001157 -0.000000179 41 1 -0.000000711 0.000004213 0.000000952 42 1 0.000000567 -0.000002820 0.000003756 43 1 0.000000726 -0.000004354 -0.000002322 44 1 -0.000000174 0.000001637 0.000006563 45 1 0.000000473 -0.000003080 -0.000002580 46 1 -0.000000318 0.000001622 -0.000000470 47 1 0.000000267 -0.000001819 -0.000002132 48 1 -0.000000521 0.000002905 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000080 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 96 DE= -1.46D-11 DEPred=-1.66D-11 R= 8.76D-01 Trust test= 8.76D-01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00168 0.00303 0.00355 0.00512 0.00663 Eigenvalues --- 0.00882 0.00981 0.01173 0.01455 0.01513 Eigenvalues --- 0.01748 0.01878 0.01975 0.02101 0.02105 Eigenvalues --- 0.02146 0.02162 0.02176 0.02197 0.02207 Eigenvalues --- 0.02213 0.02219 0.02233 0.02249 0.02259 Eigenvalues --- 0.02273 0.02283 0.02290 0.02321 0.02467 Eigenvalues --- 0.02513 0.02699 0.03039 0.03417 0.03993 Eigenvalues --- 0.04974 0.05218 0.05263 0.05549 0.05612 Eigenvalues --- 0.05699 0.06030 0.06415 0.06534 0.06957 Eigenvalues --- 0.07764 0.08341 0.08514 0.09307 0.12283 Eigenvalues --- 0.14609 0.15212 0.15571 0.15944 0.15979 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16034 0.16101 0.16175 0.16447 0.17116 Eigenvalues --- 0.17746 0.19508 0.20140 0.21988 0.22215 Eigenvalues --- 0.22887 0.23093 0.23366 0.23971 0.24144 Eigenvalues --- 0.24284 0.24763 0.24840 0.25013 0.25193 Eigenvalues --- 0.25656 0.25867 0.26372 0.26778 0.27362 Eigenvalues --- 0.28597 0.29391 0.29942 0.30636 0.32095 Eigenvalues --- 0.32432 0.32847 0.33782 0.34517 0.34526 Eigenvalues --- 0.34587 0.34668 0.34717 0.34993 0.35166 Eigenvalues --- 0.35435 0.35490 0.35569 0.35606 0.35660 Eigenvalues --- 0.35746 0.35837 0.36051 0.36082 0.36238 Eigenvalues --- 0.36508 0.40454 0.41425 0.42160 0.42643 Eigenvalues --- 0.42956 0.43569 0.44430 0.46024 0.46578 Eigenvalues --- 0.46605 0.46837 0.47572 0.47833 0.47945 Eigenvalues --- 0.47990 0.49342 0.50085 0.50479 0.51978 Eigenvalues --- 0.52519 0.53557 0.55353 0.56565 0.61197 Eigenvalues --- 0.64126 0.65548 1.28875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.40086039D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68371764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64663 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91845 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00001 0.00001 3.13894 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 0.00000 0.00000 -0.00003 -0.00003 -2.84321 D6 -0.75743 -0.00000 0.00000 -0.00003 -0.00003 -0.75746 D7 1.35576 -0.00000 0.00000 -0.00003 -0.00003 1.35573 D8 3.03743 0.00000 0.00000 0.00001 0.00001 3.03745 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00003 0.00003 -1.02792 D11 1.05841 0.00000 0.00000 0.00003 0.00003 1.05843 D12 3.12153 0.00000 0.00000 0.00003 0.00003 3.12156 D13 1.97336 0.00000 0.00000 0.00005 0.00005 1.97341 D14 -2.22347 0.00000 0.00000 0.00005 0.00005 -2.22342 D15 -0.16034 0.00000 0.00000 0.00005 0.00005 -0.16029 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 0.00000 -0.00002 -0.00002 -3.02903 D19 0.11912 -0.00000 0.00000 -0.00002 -0.00002 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00001 -0.00001 -3.13798 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00002 0.00002 -0.92117 D31 1.25050 0.00000 0.00000 0.00002 0.00002 1.25052 D32 -2.98703 -0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00002 0.00002 -2.99198 D34 -0.82031 0.00000 0.00000 0.00002 0.00002 -0.82029 D35 1.22534 0.00000 0.00000 0.00002 0.00002 1.22536 D36 1.17484 0.00000 0.00000 0.00002 0.00002 1.17485 D37 -2.93666 0.00000 0.00000 0.00002 0.00002 -2.93664 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23016 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00001 0.00001 -2.99823 D43 1.20080 -0.00000 0.00000 0.00001 0.00001 1.20081 D44 -0.90640 -0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88803 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97218 0.00000 0.00000 0.00001 0.00001 -2.97217 D47 1.20381 0.00000 0.00000 0.00001 0.00001 1.20382 D48 -3.07155 0.00000 0.00000 0.00002 0.00002 -3.07154 D49 0.06359 0.00000 0.00000 0.00002 0.00002 0.06360 D50 1.14876 0.00000 0.00000 0.00002 0.00002 1.14878 D51 -1.99928 0.00000 0.00000 0.00002 0.00002 -1.99926 D52 -0.96993 0.00000 0.00000 0.00002 0.00002 -0.96992 D53 2.16521 0.00000 0.00000 0.00002 0.00002 2.16522 D54 1.11856 -0.00000 0.00000 0.00001 0.00001 1.11856 D55 -0.98382 -0.00000 0.00000 0.00001 0.00001 -0.98381 D56 -3.07150 -0.00000 0.00000 0.00001 0.00001 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00001 0.00001 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 -0.00000 0.00000 0.00000 0.00000 1.92999 D64 -1.22228 0.00000 0.00000 0.00001 0.00001 -1.22227 D65 -2.17096 -0.00000 0.00000 0.00000 0.00000 -2.17096 D66 0.95996 0.00000 0.00000 0.00001 0.00001 0.95996 D67 -0.10476 0.00000 0.00000 0.00000 0.00000 -0.10475 D68 3.02616 0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 -0.00000 0.00000 -0.00002 -0.00002 -2.92634 D90 0.21690 -0.00000 0.00000 -0.00002 -0.00002 0.21688 D91 0.22994 -0.00000 0.00000 -0.00001 -0.00001 0.22993 D92 -2.91002 0.00000 0.00000 -0.00001 -0.00001 -2.91004 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.428030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763203 -1.701280 2.596184 2 9 0 -3.549681 -0.999922 1.766495 3 9 0 -6.991860 -0.956885 -1.399004 4 8 0 -0.814834 0.236519 -1.265628 5 7 0 -2.119231 2.019132 0.700692 6 7 0 1.555785 -1.052675 0.249845 7 7 0 -1.848993 2.725756 -0.421592 8 7 0 -3.658795 3.572164 0.623532 9 7 0 8.633203 0.990247 -1.670476 10 6 0 -1.514159 -0.222355 -0.134575 11 6 0 -0.878711 -1.580834 0.288828 12 6 0 -1.367220 0.817524 1.004045 13 6 0 -2.998766 -0.433024 -0.467699 14 6 0 -0.818959 -2.561851 -0.886540 15 6 0 0.489511 -1.408374 0.897812 16 6 0 -3.943042 -0.806144 0.487321 17 6 0 -3.470920 -0.247448 -1.767018 18 6 0 2.659041 -0.984256 1.074815 19 6 0 -5.286134 -0.988466 0.208135 20 6 0 -4.810077 -0.419757 -2.100282 21 6 0 -3.203806 2.529776 1.300554 22 6 0 2.417604 -1.300354 2.383217 23 6 0 -5.695394 -0.787363 -1.100670 24 6 0 3.954096 -0.573984 0.498418 25 6 0 -2.799322 3.644586 -0.421969 26 6 0 5.152275 -0.726559 1.207349 27 6 0 3.990550 -0.017049 -0.785826 28 6 0 6.357714 -0.323878 0.655594 29 6 0 5.190590 0.387133 -1.349155 30 6 0 6.379790 0.236088 -0.627251 31 6 0 7.625994 0.652885 -1.204316 32 1 0 -1.530190 -1.997618 1.061692 33 1 0 -0.313075 1.081623 1.107568 34 1 0 -1.735255 0.429381 1.952625 35 1 0 -0.160347 -2.178881 -1.666826 36 1 0 -1.815118 -2.714649 -1.308456 37 1 0 -0.436400 -3.527062 -0.546664 38 1 0 -1.012778 1.183311 -1.366102 39 1 0 -2.758127 0.033412 -2.532447 40 1 0 -5.983032 -1.274969 0.985262 41 1 0 -5.163979 -0.273263 -3.113411 42 1 0 -3.613132 2.120674 2.212798 43 1 0 3.102517 -1.307178 3.218082 44 1 0 -2.866960 4.390545 -1.200595 45 1 0 5.152775 -1.174156 2.194909 46 1 0 3.064276 0.097090 -1.336167 47 1 0 7.280709 -0.446802 1.210521 48 1 0 5.210259 0.820006 -2.342851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755379 4.676626 0.000000 4 O 4.599876 4.266373 6.292667 0.000000 5 N 5.073734 3.506680 6.083413 2.957291 0.000000 6 N 2.560113 5.326236 8.705752 3.094918 4.810925 7 N 5.960636 4.643354 6.400489 2.824567 1.353464 8 N 7.159234 4.714047 5.975974 4.773213 2.188178 9 N 9.348027 12.813906 15.748258 9.486697 11.058746 10 C 3.851057 2.891716 5.669526 1.406734 2.467396 11 C 2.834481 3.107256 6.372494 2.392318 3.829918 12 C 3.663057 2.940676 6.368653 2.407096 1.449622 13 C 5.014804 2.369915 4.133589 2.419615 2.855133 14 C 3.920866 4.115223 6.398691 2.823934 5.019503 15 C 1.745041 4.151688 7.839013 3.014542 4.311866 16 C 5.234244 1.352245 3.588347 3.734389 3.369569 17 C 6.251317 3.613604 3.610506 2.745981 3.613037 18 C 2.534341 6.247150 9.962952 4.363001 5.656163 19 C 6.542581 2.333214 2.343799 4.864677 4.395171 20 C 7.400037 4.108181 2.353821 4.133922 4.586315 21 C 5.942865 3.577079 5.813241 4.189451 1.340483 22 C 1.715557 6.006587 10.146978 5.111233 5.867942 23 C 7.497697 3.587464 1.341106 4.989530 4.889812 24 C 3.981610 7.622080 11.115790 5.148929 6.606850 25 C 7.097825 5.188821 6.301231 4.032973 2.089257 26 C 4.705624 8.724185 12.422808 6.530661 7.789115 27 C 4.968943 8.020938 11.039593 4.835930 6.609477 28 C 6.079611 9.992377 13.521583 7.446515 8.794903 29 C 6.287202 9.382085 12.256466 6.007893 7.765228 30 C 6.759436 10.288446 13.446926 7.222890 8.784989 31 C 8.190470 11.681318 14.707513 8.451314 10.023228 32 H 2.775272 2.360188 6.080131 3.304470 4.075729 33 H 3.334501 3.904181 7.419204 2.568661 2.075252 34 H 3.346069 2.317259 6.386474 3.352838 2.059632 35 H 4.387973 4.966410 6.945112 2.534458 5.202469 36 H 4.787575 3.924834 5.467777 3.116376 5.151489 37 H 3.827535 4.629217 7.092697 3.850281 5.928581 38 H 5.212934 4.584271 6.350665 0.972467 2.488869 39 H 6.458465 4.491685 4.493315 2.328619 3.847655 40 H 6.948993 2.570443 2.608377 5.836212 5.085375 41 H 8.352856 5.191096 2.597630 4.752815 5.391934 42 H 5.822940 3.152988 5.825143 4.845612 2.128031 43 H 2.452440 6.815662 11.105703 6.150796 6.683430 44 H 8.043876 6.190869 6.756417 4.633722 3.130110 45 H 4.439282 8.714736 12.667106 7.041142 8.081574 46 H 4.898210 7.387447 10.111414 3.882256 5.891671 47 H 6.780240 10.858747 14.518128 8.493295 9.731373 48 H 7.108252 9.845577 12.366887 6.148383 8.026361 6 7 8 9 10 6 N 0.000000 7 N 5.130291 0.000000 8 N 6.980016 2.254789 0.000000 9 N 7.612556 10.698043 12.768006 0.000000 10 C 3.203399 2.980914 4.424089 10.334329 0.000000 11 C 2.491434 4.471337 5.864664 10.046185 1.558374 12 C 3.551116 2.430204 3.603352 10.353326 1.548998 13 C 4.652180 3.361844 4.203327 11.780284 1.536037 14 C 3.034533 5.407026 6.926119 10.127948 2.553820 15 C 1.297429 4.929549 6.487637 8.869566 2.546990 16 C 5.509471 4.205410 4.389639 12.885847 2.574303 17 C 5.475756 3.644278 4.509930 12.167622 2.548415 18 C 1.379286 6.027088 7.802542 6.864831 4.411203 19 C 6.842348 5.099602 4.860055 14.184232 3.864217 20 C 6.815269 4.634682 4.967902 13.523855 3.842662 21 C 6.049103 2.199935 1.323611 12.300892 3.533939 22 C 2.314163 6.502334 7.985020 7.766142 4.791671 23 C 7.380643 5.253375 5.111368 14.449681 4.328430 24 C 2.458217 6.738734 8.669620 5.389338 5.515989 25 C 6.440695 1.321883 1.355364 11.802835 4.085031 26 C 3.736028 7.974314 9.821141 4.831786 6.818821 27 C 2.841340 6.461880 8.566283 4.832337 5.546900 28 C 4.873838 8.821033 10.747586 3.509327 7.912083 29 C 4.223938 7.475644 9.609762 3.509784 6.841077 30 C 5.069638 8.599628 10.652091 2.595178 7.922583 31 C 6.470777 9.730613 11.798715 1.159995 9.244068 32 H 3.327951 4.961050 5.978747 10.940139 2.140763 33 H 2.963706 2.720395 4.198920 9.368125 2.164689 34 H 3.990852 3.305023 3.917088 10.997562 2.197737 35 H 2.808394 5.334566 7.110514 9.347187 2.829947 36 H 4.068593 5.512321 6.830501 11.091652 2.771300 37 H 3.275030 6.411614 7.883667 10.194447 3.500353 38 H 3.769408 1.992608 4.082483 9.652714 1.934926 39 H 5.246958 3.539908 4.826404 11.463897 2.713423 40 H 7.577864 5.922442 5.387730 15.027258 4.725765 41 H 7.554748 5.218155 5.569348 13.929852 4.711396 42 H 6.375032 3.227742 2.152829 12.896915 3.925001 43 H 3.356722 7.350458 8.732411 7.730760 5.807826 44 H 7.161920 2.101101 2.150393 12.001524 4.923953 45 H 4.091010 8.430904 10.131167 5.633757 7.126039 46 H 2.472436 5.646817 7.817688 5.649995 4.744253 47 H 5.836500 9.802059 11.669164 3.492062 8.899964 48 H 4.856355 7.560169 9.748534 3.492509 7.154075 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528209 0.000000 14 C 1.532140 3.910892 3.075531 0.000000 15 C 1.507526 2.900579 3.870918 2.495299 0.000000 16 C 3.166966 3.088391 1.393893 3.837955 4.492072 17 C 3.567068 3.638476 1.394848 3.628306 4.912646 18 C 3.672787 4.411598 5.890160 4.293274 2.217671 19 C 4.447785 4.387819 2.448942 4.861019 5.831814 20 C 4.744638 4.798018 2.438515 4.689431 6.168596 21 C 4.829779 2.528393 3.456435 6.032872 5.414039 22 C 3.915459 4.551089 6.181993 4.770537 2.436316 23 C 5.075504 5.073320 2.792492 5.193677 6.529368 24 C 4.941022 5.523437 7.021079 5.352736 3.585955 25 C 5.612396 3.475156 4.082741 6.531273 6.171763 26 C 6.160054 6.702936 8.326549 6.588498 4.722505 27 C 5.225897 5.710153 7.008907 5.442199 4.126462 28 C 7.353931 7.816573 9.424299 7.674069 5.972487 29 C 6.587282 6.980520 8.277389 6.710081 5.511156 30 C 7.538318 7.938221 9.403748 7.727721 6.302813 31 C 8.919024 9.261850 10.705482 9.041723 7.719917 32 H 1.093368 2.820444 2.635091 2.149376 2.110274 33 H 2.842350 1.091645 3.462450 4.184171 2.624543 34 H 2.746426 1.088995 2.863244 4.224681 3.072387 35 H 2.167554 4.191485 3.541546 1.090542 2.755606 36 H 2.171109 4.245530 2.704387 1.092563 3.447505 37 H 2.163675 4.706012 4.018087 1.092474 2.726291 38 H 3.224479 2.424257 2.713635 3.780712 3.754865 39 H 3.754675 3.880235 2.130412 3.633837 4.938884 40 H 5.160685 5.067998 3.424297 5.641574 6.474509 41 H 5.625700 5.706018 3.422495 5.392198 7.024268 42 H 4.987974 2.864159 3.752850 6.272108 5.569116 43 H 4.950312 5.421703 7.181558 5.813785 3.495954 44 H 6.467525 4.458266 4.880709 7.254567 7.021159 45 H 6.338561 6.920642 8.607344 6.861679 4.845962 46 H 4.582923 5.062981 6.147824 4.727752 3.726459 47 H 8.289251 8.742301 10.415576 8.629931 6.866059 48 H 7.054453 7.380037 8.513188 7.064649 6.144349 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630563 6.796714 0.000000 19 C 1.383865 2.783045 7.992306 0.000000 20 C 2.756218 1.390718 8.135578 2.424634 0.000000 21 C 3.512289 4.146603 6.839031 4.231725 4.779701 22 C 6.655560 7.280644 1.367525 8.010981 8.550824 23 C 2.364912 2.384075 8.635281 1.385968 1.384971 24 C 7.900558 7.769794 1.475712 9.254076 9.142635 25 C 4.684432 4.172305 7.311652 5.295889 4.835159 26 C 9.124120 9.134326 2.510018 10.489395 10.501572 27 C 8.073751 7.529233 2.484027 9.380217 8.907357 28 C 10.313412 10.123090 3.780480 11.671379 11.503200 29 C 9.392538 8.694772 3.763652 10.680784 10.061243 30 C 10.435007 9.928211 4.269689 11.759727 11.305445 31 C 11.782742 11.147589 5.704849 13.092445 12.514360 32 H 2.751612 3.851121 4.310073 3.981716 4.821347 33 H 4.138240 4.472322 3.619723 5.461279 5.724288 34 H 2.923689 4.160093 4.698804 4.202651 5.157676 35 H 4.564378 3.834107 4.110070 5.586257 4.990230 36 H 3.375688 3.006500 5.356524 4.162656 3.855295 37 H 4.557308 4.631786 4.321668 5.525768 5.585528 38 H 3.997443 2.872328 4.913113 5.045434 4.186685 39 H 3.350802 1.082976 6.587389 3.865985 2.145374 40 H 2.151581 3.865430 8.647425 1.082440 3.409955 41 H 3.839261 2.163305 8.902045 3.399869 1.083115 42 H 3.413557 4.633267 7.090539 4.060094 5.146759 43 H 7.572845 8.317712 2.212361 8.918005 9.575054 44 H 5.568894 4.711325 8.037578 6.063883 5.265372 45 H 9.262029 9.535396 2.740325 10.627915 10.875487 46 H 7.296811 6.558440 2.673268 8.561112 7.928206 47 H 11.252765 11.158092 4.654792 12.618388 12.535919 48 H 9.717878 8.765495 4.630823 10.952276 10.099653 21 22 23 24 25 21 C 0.000000 22 C 6.887837 0.000000 23 C 4.793464 8.844284 0.000000 24 C 7.842978 2.537891 9.783419 0.000000 25 C 2.091290 7.716075 5.337607 8.015741 0.000000 26 C 8.968639 3.031557 11.090653 1.400534 9.218974 27 C 7.911893 3.763491 9.721626 1.400282 7.722844 28 C 9.999098 4.411650 12.189204 2.421701 10.037985 29 C 9.059677 4.946480 10.951978 2.422021 8.678097 30 C 10.041053 5.207926 12.127722 2.794161 9.793676 31 C 11.273050 6.619129 13.399420 4.229344 10.874261 32 H 4.832736 4.221099 4.846592 5.693980 5.970462 33 H 3.238938 3.841575 6.110547 4.617450 3.884545 34 H 2.644522 4.519251 5.146433 5.957364 4.136240 35 H 6.343457 4.880624 5.735295 4.918600 6.513573 36 H 6.019915 5.791772 4.337528 6.413352 6.495721 37 H 6.910574 4.657013 5.955661 5.393452 7.551919 38 H 3.704675 5.656280 5.087328 5.588771 3.184493 39 H 4.595906 7.261602 3.369154 7.389791 4.182869 40 H 4.722245 8.516196 2.161390 9.973711 6.026470 41 H 5.584120 9.420628 2.144255 9.811985 5.308956 42 H 1.080325 6.935578 4.875609 8.213600 3.150649 43 H 7.626850 1.079885 9.814533 2.942674 8.520659 44 H 3.135550 8.553166 5.900911 8.605812 1.080411 45 H 9.184303 2.744549 11.344304 2.162202 9.659408 46 H 7.222126 4.025525 8.807357 2.146584 6.913919 47 H 10.899228 5.074797 13.184720 3.404353 11.000523 48 H 9.327068 5.884774 11.093237 3.404991 8.707550 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720269 2.453949 2.454139 1.435183 32 H 6.803834 6.149353 8.073744 7.527821 8.391052 33 H 5.757563 4.828375 6.832213 6.066970 6.965555 34 H 7.023511 6.362646 8.230786 7.672735 8.517457 35 H 6.212413 4.762312 7.163783 5.942883 7.048842 36 H 7.669834 6.423081 8.738905 7.661765 8.736556 37 H 6.492509 5.654669 7.606957 6.901299 7.786414 38 H 6.948247 5.177922 7.789931 6.254275 7.489539 39 H 8.782829 6.971216 9.663840 8.044090 9.336614 40 H 11.151016 10.207421 12.381731 11.535246 12.558776 41 H 11.193729 9.449270 12.122598 10.524534 11.819435 42 H 9.270924 8.448525 10.383568 9.653921 10.558221 43 H 2.929450 4.299339 4.257879 5.300037 5.282875 44 H 9.812802 8.162374 10.524534 8.998527 10.153355 45 H 1.084259 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279942 3.311374 0.000000 34 H 9.881762 2.593480 1.778240 0.000000 35 H 8.298188 3.058454 4.283862 4.731152 0.000000 36 H 10.024258 2.492573 4.743942 4.530558 1.775879 37 H 9.105310 2.474345 4.898129 4.856636 1.774418 38 H 8.656554 4.034874 2.572735 3.479128 3.481582 39 H 10.487023 4.307057 4.508518 4.617242 3.520227 40 H 13.918207 4.511747 6.141409 4.678056 6.461756 41 H 12.964792 5.797354 6.571428 6.157482 5.546200 42 H 11.838456 4.756472 3.632016 2.540587 6.742358 43 H 6.622786 5.156423 4.671927 5.293492 5.938726 44 H 11.138770 6.907497 4.774820 5.187906 7.120428 45 H 4.583626 6.828198 6.012184 7.076369 6.644677 46 H 4.597344 5.589870 4.283415 5.827699 3.960754 47 H 2.675812 8.947576 7.746756 9.088786 8.163855 48 H 2.675812 8.059998 6.517749 8.175810 6.188193 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980097 4.815735 0.000000 39 H 3.152659 4.691559 2.393506 0.000000 40 H 4.970445 6.179308 6.022912 4.948348 0.000000 41 H 4.520299 6.286923 4.733621 2.493932 4.298067 42 H 6.245994 7.042952 4.522058 5.254050 4.318989 43 H 6.830348 5.623622 6.644767 8.319429 9.355946 44 H 7.183438 8.308053 3.708332 4.557442 6.825388 45 H 7.949731 6.655169 7.500167 9.294540 11.201768 46 H 5.631619 5.100248 4.219378 5.944368 9.440623 47 H 9.706825 8.492907 8.836186 10.724674 13.291480 48 H 7.932193 7.349017 6.309693 8.009359 11.864022 41 42 43 44 45 41 H 0.000000 42 H 6.041901 0.000000 43 H 10.463830 7.606623 0.000000 44 H 5.539519 4.166574 9.360737 0.000000 45 H 11.637238 9.364686 2.295242 10.334965 0.000000 46 H 8.426147 7.828016 4.765985 7.323367 4.294927 47 H 13.175613 11.237093 4.714641 11.497330 2.454825 48 H 10.460106 10.014884 6.315969 8.904772 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627174 0.0596611 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242984220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821817415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000002 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.23D-15 for 3447 3026. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000003347 -0.000002350 2 9 0.000000357 -0.000002301 -0.000000331 3 9 -0.000000754 0.000001992 0.000000290 4 8 -0.000000529 0.000001789 0.000000262 5 7 -0.000000375 -0.000000693 0.000003717 6 7 -0.000000280 -0.000000598 -0.000001362 7 7 0.000000229 0.000000623 0.000004048 8 7 0.000000291 -0.000000986 0.000005359 9 7 -0.000000661 0.000001803 -0.000000461 10 6 -0.000000073 0.000000082 0.000000587 11 6 0.000000144 -0.000000407 -0.000001695 12 6 0.000000299 -0.000001385 0.000001110 13 6 -0.000000255 0.000000541 0.000000455 14 6 -0.000000359 0.000001208 -0.000003035 15 6 0.000000367 -0.000001130 -0.000002063 16 6 0.000000803 -0.000000369 -0.000000208 17 6 -0.000000562 0.000002482 0.000000371 18 6 0.000000484 -0.000001221 -0.000001517 19 6 -0.000000731 -0.000000182 -0.000000516 20 6 -0.000000300 0.000002876 0.000000557 21 6 0.000000682 -0.000001946 0.000004163 22 6 0.000000613 -0.000003430 -0.000002259 23 6 0.000000319 0.000001488 0.000001142 24 6 0.000000089 -0.000000945 -0.000001649 25 6 0.000000067 0.000000748 0.000005706 26 6 0.000000216 -0.000001637 -0.000002174 27 6 -0.000000218 0.000000857 -0.000000724 28 6 -0.000000056 -0.000001152 -0.000001857 29 6 -0.000000264 0.000001562 -0.000000461 30 6 -0.000000214 0.000000557 -0.000000952 31 6 0.000000341 0.000001598 -0.000001043 32 1 0.000000246 -0.000001547 -0.000002079 33 1 0.000000322 -0.000001414 0.000001616 34 1 0.000000400 -0.000002499 0.000001046 35 1 -0.000000483 0.000002140 -0.000002660 36 1 -0.000000439 0.000001715 -0.000003092 37 1 -0.000000194 0.000000664 -0.000004483 38 1 -0.000000041 0.000001891 0.000001925 39 1 -0.000000513 0.000003422 0.000000871 40 1 0.000000345 -0.000001179 -0.000000099 41 1 -0.000000746 0.000004235 0.000000975 42 1 0.000000426 -0.000002812 0.000003769 43 1 0.000000765 -0.000004389 -0.000002359 44 1 -0.000000182 0.000001640 0.000006593 45 1 0.000000483 -0.000003131 -0.000002520 46 1 -0.000000287 0.000001691 -0.000000473 47 1 0.000000297 -0.000001860 -0.000002123 48 1 -0.000000510 0.000002958 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006593 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000130 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 97 DE= 4.91D-11 DEPred=-4.43D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00310 0.00358 0.00500 0.00614 Eigenvalues --- 0.00889 0.00976 0.01186 0.01457 0.01510 Eigenvalues --- 0.01750 0.01879 0.01967 0.02101 0.02106 Eigenvalues --- 0.02147 0.02162 0.02179 0.02197 0.02207 Eigenvalues --- 0.02211 0.02218 0.02234 0.02249 0.02259 Eigenvalues --- 0.02273 0.02283 0.02290 0.02321 0.02476 Eigenvalues --- 0.02515 0.02704 0.03115 0.03422 0.03984 Eigenvalues --- 0.04964 0.05261 0.05279 0.05561 0.05612 Eigenvalues --- 0.05701 0.06025 0.06440 0.06549 0.07088 Eigenvalues --- 0.07717 0.08320 0.08558 0.09311 0.12322 Eigenvalues --- 0.14467 0.15276 0.15501 0.15932 0.15979 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16031 0.16094 0.16174 0.16450 0.17114 Eigenvalues --- 0.17730 0.19590 0.20482 0.21962 0.22220 Eigenvalues --- 0.22860 0.23046 0.23314 0.23945 0.24037 Eigenvalues --- 0.24285 0.24717 0.24839 0.25009 0.25219 Eigenvalues --- 0.25500 0.25865 0.26376 0.26672 0.27446 Eigenvalues --- 0.28668 0.29500 0.29997 0.30521 0.32113 Eigenvalues --- 0.32530 0.32667 0.34026 0.34514 0.34525 Eigenvalues --- 0.34611 0.34661 0.34824 0.35041 0.35160 Eigenvalues --- 0.35444 0.35489 0.35561 0.35611 0.35653 Eigenvalues --- 0.35734 0.35818 0.36046 0.36070 0.36224 Eigenvalues --- 0.36770 0.40538 0.41454 0.42178 0.42619 Eigenvalues --- 0.42937 0.43572 0.44243 0.45921 0.46486 Eigenvalues --- 0.46652 0.46878 0.47548 0.47790 0.47924 Eigenvalues --- 0.47964 0.49347 0.49815 0.50496 0.51948 Eigenvalues --- 0.52502 0.53548 0.55361 0.56565 0.61367 Eigenvalues --- 0.64187 0.65975 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.40936583D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47750 0.52250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64663 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91845 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00001 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84321 -0.00000 0.00002 0.00001 0.00002 -2.84319 D6 -0.75746 0.00000 0.00002 0.00001 0.00002 -0.75744 D7 1.35573 0.00000 0.00002 0.00001 0.00002 1.35575 D8 3.03745 -0.00000 -0.00001 0.00001 -0.00000 3.03745 D9 0.00982 0.00000 0.00000 -0.00000 0.00000 0.00982 D10 -1.02792 -0.00000 -0.00002 -0.00000 -0.00002 -1.02793 D11 1.05843 -0.00000 -0.00001 0.00000 -0.00001 1.05842 D12 3.12156 -0.00000 -0.00001 0.00000 -0.00001 3.12155 D13 1.97341 -0.00000 -0.00003 0.00001 -0.00002 1.97339 D14 -2.22342 -0.00000 -0.00002 0.00001 -0.00002 -2.22343 D15 -0.16029 -0.00000 -0.00002 0.00001 -0.00002 -0.16031 D16 -0.01599 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00001 -0.00001 0.00000 -3.02903 D19 0.11910 -0.00000 0.00001 -0.00001 0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 0.00000 -0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92117 -0.00000 -0.00001 0.00000 -0.00001 -0.92118 D31 1.25052 -0.00000 -0.00001 0.00000 -0.00001 1.25051 D32 -2.98702 0.00000 -0.00001 0.00000 -0.00001 -2.98702 D33 -2.99198 -0.00000 -0.00001 0.00000 -0.00001 -2.99199 D34 -0.82029 -0.00000 -0.00001 0.00000 -0.00001 -0.82030 D35 1.22536 -0.00000 -0.00001 0.00000 -0.00001 1.22535 D36 1.17485 -0.00000 -0.00001 0.00000 -0.00001 1.17485 D37 -2.93664 -0.00000 -0.00001 0.00000 -0.00001 -2.93665 D38 -0.89099 0.00000 -0.00001 0.00000 -0.00001 -0.89100 D39 1.23016 -0.00000 -0.00001 -0.00000 -0.00001 1.23015 D40 -0.85399 -0.00000 -0.00000 -0.00000 -0.00001 -0.85400 D41 -2.96119 -0.00000 -0.00001 -0.00000 -0.00001 -2.96119 D42 -2.99823 0.00000 -0.00000 -0.00000 -0.00001 -2.99824 D43 1.20081 0.00000 -0.00000 -0.00000 -0.00001 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00001 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00001 -0.88803 D46 -2.97217 0.00000 -0.00000 -0.00000 -0.00001 -2.97218 D47 1.20382 -0.00000 -0.00000 -0.00000 -0.00001 1.20381 D48 -3.07154 -0.00000 -0.00001 -0.00000 -0.00001 -3.07155 D49 0.06360 -0.00000 -0.00001 -0.00000 -0.00001 0.06359 D50 1.14878 0.00000 -0.00001 -0.00000 -0.00001 1.14877 D51 -1.99926 0.00000 -0.00001 -0.00000 -0.00001 -1.99928 D52 -0.96992 -0.00000 -0.00001 -0.00000 -0.00001 -0.96993 D53 2.16522 -0.00000 -0.00001 -0.00000 -0.00001 2.16521 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00001 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00001 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00001 1.02059 D60 -3.12414 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 -0.00000 0.00000 0.00000 1.92999 D64 -1.22227 0.00000 -0.00000 0.00000 -0.00000 -1.22227 D65 -2.17096 0.00000 -0.00000 0.00000 0.00000 -2.17096 D66 0.95996 -0.00000 -0.00000 0.00000 -0.00000 0.95996 D67 -0.10475 -0.00000 -0.00000 0.00000 0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92634 0.00000 0.00001 0.00001 0.00002 -2.92632 D90 0.21688 0.00000 0.00001 0.00001 0.00002 0.21690 D91 0.22993 0.00000 0.00001 0.00001 0.00002 0.22994 D92 -2.91004 0.00000 0.00001 0.00001 0.00002 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.435974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763209 -1.701270 2.596192 2 9 0 -3.549681 -0.999949 1.766492 3 9 0 -6.991858 -0.956892 -1.399009 4 8 0 -0.814835 0.236521 -1.265619 5 7 0 -2.119239 2.019134 0.700688 6 7 0 1.555787 -1.052670 0.249851 7 7 0 -1.848976 2.725764 -0.421586 8 7 0 -3.658806 3.572162 0.623498 9 7 0 8.633204 0.990239 -1.670489 10 6 0 -1.514161 -0.222354 -0.134567 11 6 0 -0.878709 -1.580830 0.288839 12 6 0 -1.367232 0.817527 1.004052 13 6 0 -2.998766 -0.433027 -0.467695 14 6 0 -0.818960 -2.561851 -0.886526 15 6 0 0.489514 -1.408367 0.897820 16 6 0 -3.943041 -0.806160 0.487320 17 6 0 -3.470920 -0.247438 -1.767013 18 6 0 2.659044 -0.984251 1.074818 19 6 0 -5.286133 -0.988485 0.208131 20 6 0 -4.810076 -0.419748 -2.100279 21 6 0 -3.203830 2.529772 1.300526 22 6 0 2.417610 -1.300349 2.383220 23 6 0 -5.695393 -0.787369 -1.100671 24 6 0 3.954099 -0.573983 0.498417 25 6 0 -2.799307 3.644592 -0.421982 26 6 0 5.152282 -0.726580 1.207336 27 6 0 3.990548 -0.017027 -0.785818 28 6 0 6.357720 -0.323902 0.655579 29 6 0 5.190587 0.387152 -1.349149 30 6 0 6.379792 0.236085 -0.627257 31 6 0 7.625996 0.652880 -1.204325 32 1 0 -1.530186 -1.997614 1.061707 33 1 0 -0.313088 1.081627 1.107586 34 1 0 -1.735277 0.429385 1.952629 35 1 0 -0.160354 -2.178880 -1.666817 36 1 0 -1.815121 -2.714655 -1.308436 37 1 0 -0.436394 -3.527059 -0.546649 38 1 0 -1.012764 1.183317 -1.366085 39 1 0 -2.758127 0.033434 -2.532437 40 1 0 -5.983029 -1.274999 0.985255 41 1 0 -5.163979 -0.273244 -3.113407 42 1 0 -3.613178 2.120667 2.212759 43 1 0 3.102526 -1.307173 3.218083 44 1 0 -2.866929 4.390554 -1.200606 45 1 0 5.152785 -1.174194 2.194889 46 1 0 3.064271 0.097129 -1.336151 47 1 0 7.280718 -0.446844 1.210497 48 1 0 5.210253 0.820042 -2.342839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755387 4.676627 0.000000 4 O 4.599874 4.266373 6.292666 0.000000 5 N 5.073741 3.506703 6.083410 2.957287 0.000000 6 N 2.560113 5.326235 8.705753 3.094916 4.810930 7 N 5.960631 4.643385 6.400512 2.824565 1.353465 8 N 7.159247 4.714080 5.975961 4.773200 2.188177 9 N 9.348027 12.813914 15.748257 9.486699 11.058759 10 C 3.851058 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107245 6.372497 2.392318 3.829919 12 C 3.663063 2.940684 6.368648 2.407097 1.449622 13 C 5.014808 2.369915 4.133590 2.419614 2.855133 14 C 3.920865 4.115201 6.398688 2.823936 5.019502 15 C 1.745041 4.151685 7.839016 3.014540 4.311869 16 C 5.234249 1.352246 3.588348 3.734388 3.369580 17 C 6.251323 3.613604 3.610506 2.745979 3.613024 18 C 2.534341 6.247154 9.962956 4.363000 5.656173 19 C 6.542587 2.333214 2.343799 4.864677 4.395179 20 C 7.400044 4.108181 2.353821 4.133921 4.586303 21 C 5.942884 3.577104 5.813216 4.189440 1.340483 22 C 1.715558 6.006593 10.146986 5.111233 5.867954 23 C 7.497703 3.587464 1.341106 4.989529 4.889809 24 C 3.981610 7.622085 11.115792 5.148929 6.606861 25 C 7.097826 5.188857 6.301247 4.032964 2.089257 26 C 4.705624 8.724193 12.422810 6.530663 7.789137 27 C 4.968942 8.020940 11.039592 4.835928 6.609475 28 C 6.079611 9.992385 13.521584 7.446517 8.794924 29 C 6.287202 9.382087 12.256464 6.007892 7.765228 30 C 6.759436 10.288452 13.446926 7.222891 8.785001 31 C 8.190470 11.681325 14.707513 8.451316 10.023240 32 H 2.775270 2.360173 6.080139 3.304471 4.075731 33 H 3.334499 3.904184 7.419201 2.568668 2.075251 34 H 3.346087 2.317262 6.386461 3.352839 2.059632 35 H 4.387975 4.966390 6.945101 2.534456 5.202465 36 H 4.787573 3.924805 5.467773 3.116384 5.151488 37 H 3.827533 4.629197 7.092699 3.850282 5.928582 38 H 5.212923 4.584282 6.350681 0.972467 2.488861 39 H 6.458471 4.491685 4.493316 2.328617 3.847633 40 H 6.948997 2.570441 2.608380 5.836211 5.085388 41 H 8.352864 5.191095 2.597629 4.752813 5.391916 42 H 5.822971 3.153003 5.825094 4.845601 2.128032 43 H 2.452441 6.815671 11.105712 6.150796 6.683445 44 H 8.043873 6.190908 6.756447 4.633714 3.130110 45 H 4.439282 8.714746 12.667110 7.041145 8.081604 46 H 4.898209 7.387445 10.111412 3.882251 5.891655 47 H 6.780240 10.858757 14.518130 8.493298 9.731400 48 H 7.108251 9.845578 12.366884 6.148380 8.026352 6 7 8 9 10 6 N 0.000000 7 N 5.130282 0.000000 8 N 6.980018 2.254789 0.000000 9 N 7.612557 10.698033 12.768015 0.000000 10 C 3.203401 2.980920 4.424084 10.334334 0.000000 11 C 2.491434 4.471339 5.864662 10.046187 1.558374 12 C 3.551126 2.430203 3.603352 10.353343 1.548997 13 C 4.652180 3.361860 4.203320 11.780286 1.536037 14 C 3.034534 5.407030 6.926111 10.127949 2.553819 15 C 1.297429 4.929544 6.487640 8.869567 2.546990 16 C 5.509471 4.205438 4.389651 12.885850 2.574302 17 C 5.475758 3.644284 4.509898 12.167621 2.548415 18 C 1.379286 6.027079 7.802552 6.864831 4.411206 19 C 6.842348 5.099631 4.860064 14.184235 3.864217 20 C 6.815271 4.634692 4.967870 13.523852 3.842662 21 C 6.049113 2.199935 1.323611 12.300914 3.533932 22 C 2.314163 6.502329 7.985037 7.766142 4.791675 23 C 7.380643 5.253397 5.111355 14.449681 4.328429 24 C 2.458217 6.738725 8.669630 5.389338 5.515993 25 C 6.440689 1.321883 1.355364 11.802825 4.085031 26 C 3.736026 7.974314 9.821167 4.831787 6.818827 27 C 2.841343 6.461858 8.566275 4.832337 5.546900 28 C 4.873836 8.821032 10.747611 3.509328 7.912089 29 C 4.223940 7.475622 9.609755 3.509784 6.841079 30 C 5.069638 8.599617 10.652100 2.595178 7.922588 31 C 6.470778 9.730602 11.798725 1.159995 9.244073 32 H 3.327950 4.961056 5.978750 10.940139 2.140765 33 H 2.963718 2.720386 4.198921 9.368148 2.164691 34 H 3.990870 3.305023 3.917090 10.997588 2.197736 35 H 2.808399 5.334564 7.110499 9.347192 2.829943 36 H 4.068596 5.512332 6.830491 11.091656 2.771301 37 H 3.275027 6.411616 7.883662 10.194440 3.500352 38 H 3.769395 1.992604 4.082470 9.652701 1.934928 39 H 5.246961 3.539899 4.826359 11.463893 2.713422 40 H 7.577862 5.922474 5.387750 15.027261 4.725764 41 H 7.554751 5.218160 5.569304 13.929848 4.711396 42 H 6.375051 3.227743 2.152829 12.896952 3.924992 43 H 3.356721 7.350452 8.732434 7.730759 5.807830 44 H 7.161908 2.101102 2.150392 12.001500 4.923956 45 H 4.091007 8.430911 10.131204 5.633759 7.126046 46 H 2.472441 5.646782 7.817662 5.649995 4.744251 47 H 5.836498 9.802063 11.669197 3.492063 8.899971 48 H 4.856358 7.560138 9.748513 3.492509 7.154075 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900585 3.870919 2.495299 0.000000 16 C 3.166961 3.088392 1.393893 3.837941 4.492072 17 C 3.567075 3.638468 1.394848 3.628314 4.912650 18 C 3.672788 4.411611 5.890163 4.293274 2.217671 19 C 4.447783 4.387819 2.448943 4.861007 5.831815 20 C 4.744644 4.798010 2.438514 4.689437 6.168600 21 C 4.829778 2.528394 3.456420 6.032863 5.414047 22 C 3.915460 4.551103 6.181998 4.770536 2.436316 23 C 5.075506 5.073315 2.792492 5.193674 6.529370 24 C 4.941023 5.523453 7.021081 5.352736 3.585955 25 C 5.612397 3.475155 4.082750 6.531272 6.171759 26 C 6.160052 6.702959 8.326553 6.588490 4.722504 27 C 5.225900 5.710159 7.008907 5.442208 4.126464 28 C 7.353929 7.816596 9.424303 7.674062 5.972486 29 C 6.587285 6.980528 8.277389 6.710089 5.511157 30 C 7.538319 7.938238 9.403751 7.727722 6.302813 31 C 8.919026 9.261868 10.705484 9.041724 7.719918 32 H 1.093368 2.820443 2.635096 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184175 2.624546 34 H 2.746429 1.088995 2.863237 4.224681 3.072401 35 H 2.167554 4.191485 3.541537 1.090542 2.755609 36 H 2.171109 4.245529 2.704383 1.092563 3.447506 37 H 2.163675 4.706014 4.018087 1.092474 2.726290 38 H 3.224478 2.424252 2.713647 3.780717 3.754854 39 H 3.754685 3.880224 2.130412 3.633854 4.938889 40 H 5.160679 5.067998 3.424296 5.641557 6.474507 41 H 5.625709 5.706008 3.422495 5.392209 7.024274 42 H 4.987972 2.864162 3.752824 6.272097 5.569131 43 H 4.950313 5.421718 7.181564 5.813784 3.495954 44 H 6.467526 4.458265 4.880725 7.254568 7.021152 45 H 6.338557 6.920670 8.607350 6.861665 4.845959 46 H 4.582929 5.062978 6.147821 4.727771 3.726462 47 H 8.289248 8.742328 10.415581 8.629921 6.866058 48 H 7.054458 7.380040 8.513186 7.064662 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796717 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512290 4.146568 6.839050 4.231719 4.779663 22 C 6.655565 7.280649 1.367525 8.010988 8.550829 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900561 7.769796 1.475712 9.254078 9.142636 25 C 4.684458 4.172297 7.311648 5.295918 4.835156 26 C 9.124125 9.134328 2.510018 10.489400 10.501574 27 C 8.073751 7.529232 2.484027 9.380217 8.907355 28 C 10.313417 10.123091 3.780479 11.671384 11.503200 29 C 9.392539 8.694770 3.763652 10.680785 10.061240 30 C 10.435010 9.928211 4.269689 11.759730 11.305444 31 C 11.782745 11.147589 5.704849 13.092448 12.514358 32 H 2.751610 3.851133 4.310072 3.981717 4.821359 33 H 4.138240 4.472319 3.619737 5.461278 5.724284 34 H 2.923683 4.160082 4.698828 4.202642 5.157662 35 H 4.564361 3.834105 4.110074 5.586240 4.990226 36 H 3.375669 3.006514 5.356524 4.162639 3.855305 37 H 4.557298 4.631798 4.321663 5.525760 5.585539 38 H 3.997456 2.872340 4.913098 5.045450 4.186698 39 H 3.350802 1.082976 6.587391 3.865986 2.145374 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413541 4.633221 7.090571 4.060066 5.146705 43 H 7.572853 8.317718 2.212360 8.918014 9.575061 44 H 5.568927 4.711325 8.037566 6.063921 5.265381 45 H 9.262035 9.535399 2.740325 10.627921 10.875489 46 H 7.296808 6.558437 2.673269 8.561111 7.928203 47 H 11.252772 11.158094 4.654791 12.618394 12.535920 48 H 9.717876 8.765492 4.630823 10.952275 10.099649 21 22 23 24 25 21 C 0.000000 22 C 6.887862 0.000000 23 C 4.793439 8.844290 0.000000 24 C 7.842999 2.537891 9.783420 0.000000 25 C 2.091290 7.716076 5.337622 8.015735 0.000000 26 C 8.968675 3.031558 11.090655 1.400534 9.218980 27 C 7.911896 3.763490 9.721626 1.400282 7.722821 28 C 9.999133 4.411650 12.189206 2.421701 10.037989 29 C 9.059683 4.946478 10.951977 2.422021 8.678074 30 C 10.041074 5.207925 12.127723 2.794161 9.793667 31 C 11.273072 6.619129 13.399420 4.229344 10.874252 32 H 4.832737 4.221098 4.846599 5.693979 5.970468 33 H 3.238941 3.841584 6.110544 4.617468 3.884540 34 H 2.644524 4.519277 5.146420 5.957389 4.136241 35 H 6.343444 4.880627 5.735284 4.918604 6.513564 36 H 6.019902 5.791770 4.337523 6.413353 6.495725 37 H 6.910569 4.657007 5.955662 5.393446 7.551919 38 H 3.704663 5.656267 5.087343 5.588757 3.184485 39 H 4.595864 7.261606 3.369154 7.389791 4.182843 40 H 4.722248 8.516202 2.161390 9.973713 6.026506 41 H 5.584075 9.420634 2.144255 9.811986 5.308943 42 H 1.080325 6.935619 4.875562 8.213635 3.150650 43 H 7.626881 1.079885 9.814541 2.942673 8.520663 44 H 3.135550 8.553160 5.900938 8.605796 1.080411 45 H 9.184349 2.744552 11.344307 2.162202 9.659424 46 H 7.222113 4.025523 8.807355 2.146585 6.913881 47 H 10.899271 5.074797 13.184722 3.404352 11.000534 48 H 9.327062 5.884772 11.093234 3.404991 8.707515 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803830 6.149355 8.073742 7.527824 8.391052 33 H 5.757589 4.828385 6.832240 6.066983 6.965577 34 H 7.023546 6.362661 8.230820 7.672752 8.517484 35 H 6.212410 4.762326 7.163781 5.942896 7.048847 36 H 7.669828 6.423092 8.738901 7.661776 8.736559 37 H 6.492492 5.654674 7.606941 6.901303 7.786407 38 H 6.948237 5.177902 7.789921 6.254257 7.489526 39 H 8.782829 6.971215 9.663840 8.044087 9.336613 40 H 11.151020 10.207421 12.381735 11.535246 12.558778 41 H 11.193729 9.449269 12.122598 10.524532 11.819433 42 H 9.270975 8.448542 10.383619 9.653940 10.558257 43 H 2.929452 4.299335 4.257879 5.300033 5.282874 44 H 9.812798 8.162341 10.524527 8.998492 10.153334 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279965 3.311368 0.000000 34 H 9.881789 2.593478 1.778241 0.000000 35 H 8.298193 3.058453 4.283870 4.731154 0.000000 36 H 10.024262 2.492571 4.743946 4.530553 1.775879 37 H 9.105304 2.474347 4.898131 4.856639 1.774418 38 H 8.656541 4.034875 2.572729 3.479123 3.481582 39 H 10.487021 4.307071 4.508513 4.617230 3.520235 40 H 13.918209 4.511744 6.141408 4.678048 6.461736 41 H 12.964790 5.797368 6.571423 6.157467 5.546200 42 H 11.838493 4.756471 3.632025 2.540593 6.742344 43 H 6.622785 5.156422 4.671936 5.293520 5.938730 44 H 11.138748 6.907505 4.774814 5.187907 7.120419 45 H 4.583627 6.828193 6.012215 7.076409 6.644668 46 H 4.597344 5.589875 4.283414 5.827704 3.960779 47 H 2.675813 8.947572 7.746787 9.088824 8.163849 48 H 2.675812 8.060002 6.517756 8.175821 6.188211 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980111 4.815737 0.000000 39 H 3.152687 4.691578 2.393512 0.000000 40 H 4.970421 6.179294 6.022928 4.948348 0.000000 41 H 4.520317 6.286940 4.733634 2.493933 4.298068 42 H 6.245972 7.042947 4.522047 5.254002 4.318970 43 H 6.830346 5.623616 6.644754 8.319433 9.355954 44 H 7.183448 8.308054 3.708326 4.557423 6.825435 45 H 7.949718 6.655143 7.500159 9.294541 11.201774 46 H 5.631640 5.100266 4.219350 5.944365 9.440620 47 H 9.706816 8.492886 8.836178 10.724674 13.291485 48 H 7.932210 7.349028 6.309671 8.009355 11.864020 41 42 43 44 45 41 H 0.000000 42 H 6.041840 0.000000 43 H 10.463837 7.606672 0.000000 44 H 5.539517 4.166573 9.360732 0.000000 45 H 11.637239 9.364750 2.295249 10.334971 0.000000 46 H 8.426145 7.828014 4.765981 7.323319 4.294927 47 H 13.175613 11.237154 4.714642 11.497330 2.454825 48 H 10.460102 10.014890 6.315964 8.904724 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238309620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817142846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2771 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3121 594. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000003493 -0.000002292 2 9 0.000000399 -0.000002246 -0.000000388 3 9 -0.000000297 0.000002007 0.000000483 4 8 -0.000000256 0.000001659 0.000000594 5 7 0.000000203 -0.000000875 0.000003447 6 7 0.000000078 -0.000000375 -0.000001635 7 7 0.000000043 0.000000711 0.000003694 8 7 0.000000413 -0.000000939 0.000005809 9 7 -0.000000407 0.000001915 -0.000000530 10 6 0.000000047 0.000000186 0.000000063 11 6 0.000000043 -0.000000426 -0.000001740 12 6 0.000000327 -0.000001513 0.000001501 13 6 -0.000000036 0.000000732 0.000000198 14 6 -0.000000270 0.000001161 -0.000003087 15 6 0.000000187 -0.000001251 -0.000001830 16 6 0.000000001 -0.000000603 0.000000132 17 6 -0.000000477 0.000002374 0.000000467 18 6 0.000000210 -0.000001518 -0.000001844 19 6 0.000000013 -0.000000132 0.000000066 20 6 -0.000000478 0.000002843 0.000000707 21 6 0.000000026 -0.000001363 0.000004270 22 6 0.000000511 -0.000003236 -0.000002145 23 6 -0.000000304 0.000001608 0.000000274 24 6 0.000000126 -0.000000803 -0.000001525 25 6 -0.000000006 0.000000513 0.000005656 26 6 0.000000221 -0.000001741 -0.000002002 27 6 -0.000000184 0.000000841 -0.000000829 28 6 0.000000124 -0.000001103 -0.000001589 29 6 -0.000000398 0.000001575 -0.000000658 30 6 -0.000000247 0.000000596 -0.000001035 31 6 0.000000020 0.000001430 -0.000000906 32 1 0.000000181 -0.000001388 -0.000002152 33 1 0.000000332 -0.000001459 0.000001609 34 1 0.000000442 -0.000002574 0.000001137 35 1 -0.000000441 0.000002168 -0.000002707 36 1 -0.000000375 0.000001754 -0.000003043 37 1 -0.000000230 0.000000706 -0.000004422 38 1 -0.000000294 0.000001804 0.000001938 39 1 -0.000000549 0.000003349 0.000000816 40 1 0.000000198 -0.000001144 -0.000000171 41 1 -0.000000709 0.000004189 0.000000964 42 1 0.000000662 -0.000002822 0.000003728 43 1 0.000000712 -0.000004367 -0.000002318 44 1 -0.000000138 0.000001585 0.000006565 45 1 0.000000486 -0.000003020 -0.000002631 46 1 -0.000000276 0.000001600 -0.000000476 47 1 0.000000301 -0.000001788 -0.000002129 48 1 -0.000000490 0.000002873 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000089 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 98 DE= -5.37D-11 DEPred=-4.44D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00298 0.00330 0.00511 0.00635 Eigenvalues --- 0.00885 0.00971 0.01204 0.01459 0.01525 Eigenvalues --- 0.01758 0.01886 0.01969 0.02101 0.02104 Eigenvalues --- 0.02147 0.02162 0.02177 0.02197 0.02207 Eigenvalues --- 0.02214 0.02220 0.02235 0.02249 0.02263 Eigenvalues --- 0.02273 0.02283 0.02291 0.02322 0.02472 Eigenvalues --- 0.02514 0.02703 0.03049 0.03424 0.04023 Eigenvalues --- 0.04961 0.05227 0.05280 0.05557 0.05614 Eigenvalues --- 0.05708 0.06012 0.06417 0.06522 0.06962 Eigenvalues --- 0.07775 0.08332 0.08711 0.09318 0.12286 Eigenvalues --- 0.14548 0.15343 0.15865 0.15937 0.15991 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16047 0.16107 0.16185 0.16452 0.17113 Eigenvalues --- 0.17998 0.19595 0.20223 0.21992 0.22233 Eigenvalues --- 0.22901 0.23013 0.23378 0.23946 0.24182 Eigenvalues --- 0.24417 0.24788 0.24898 0.25027 0.25188 Eigenvalues --- 0.25528 0.25856 0.26421 0.26805 0.27420 Eigenvalues --- 0.28670 0.29410 0.29972 0.31113 0.32223 Eigenvalues --- 0.32700 0.32813 0.34052 0.34518 0.34527 Eigenvalues --- 0.34604 0.34677 0.34816 0.35059 0.35348 Eigenvalues --- 0.35485 0.35504 0.35568 0.35626 0.35659 Eigenvalues --- 0.35744 0.35870 0.36055 0.36111 0.36271 Eigenvalues --- 0.36783 0.40708 0.41518 0.42219 0.42627 Eigenvalues --- 0.43129 0.43599 0.44592 0.46007 0.46530 Eigenvalues --- 0.46792 0.47084 0.47604 0.47804 0.47981 Eigenvalues --- 0.48222 0.49322 0.49846 0.50653 0.52434 Eigenvalues --- 0.52714 0.53609 0.55340 0.56722 0.61617 Eigenvalues --- 0.64729 0.65801 1.29502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.61406816D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44244 0.55756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 -0.00000 0.00000 0.00000 1.87493 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 -0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13894 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84319 0.00000 -0.00001 0.00002 0.00000 -2.84318 D6 -0.75744 -0.00000 -0.00001 0.00002 0.00000 -0.75743 D7 1.35575 -0.00000 -0.00001 0.00002 0.00000 1.35575 D8 3.03745 -0.00000 0.00000 -0.00001 -0.00001 3.03744 D9 0.00982 0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02793 0.00000 0.00001 -0.00001 -0.00001 -1.02794 D11 1.05842 0.00000 0.00001 -0.00001 -0.00001 1.05842 D12 3.12155 0.00000 0.00001 -0.00001 -0.00001 3.12154 D13 1.97339 0.00000 0.00001 -0.00003 -0.00002 1.97338 D14 -2.22343 0.00000 0.00001 -0.00002 -0.00002 -2.22345 D15 -0.16031 0.00000 0.00001 -0.00002 -0.00002 -0.16033 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02903 -0.00000 -0.00000 0.00001 0.00001 -3.02902 D19 0.11910 0.00000 -0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92118 D31 1.25051 0.00000 0.00000 -0.00001 -0.00000 1.25051 D32 -2.98702 -0.00000 0.00000 -0.00001 -0.00000 -2.98703 D33 -2.99199 0.00000 0.00000 -0.00001 -0.00001 -2.99199 D34 -0.82030 0.00000 0.00000 -0.00001 -0.00001 -0.82030 D35 1.22535 0.00000 0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 -0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 0.00000 0.00000 -0.00001 -0.00001 -2.93665 D38 -0.89100 -0.00000 0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 0.00000 -0.85400 D41 -2.96119 0.00000 0.00001 -0.00000 0.00000 -2.96119 D42 -2.99824 0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00001 -0.00001 0.00000 -3.07155 D49 0.06359 0.00000 0.00001 -0.00001 -0.00000 0.06359 D50 1.14877 -0.00000 0.00001 -0.00001 -0.00000 1.14877 D51 -1.99928 -0.00000 0.00001 -0.00001 -0.00000 -1.99928 D52 -0.96993 0.00000 0.00001 -0.00001 0.00000 -0.96993 D53 2.16521 0.00000 0.00001 -0.00001 -0.00000 2.16521 D54 1.11856 -0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 -0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.92999 -0.00000 -0.00000 -0.00001 -0.00001 1.92999 D64 -1.22227 -0.00000 0.00000 -0.00001 -0.00001 -1.22228 D65 -2.17096 -0.00000 -0.00000 -0.00001 -0.00001 -2.17096 D66 0.95996 0.00000 0.00000 -0.00001 -0.00001 0.95996 D67 -0.10475 -0.00000 -0.00000 -0.00001 -0.00001 -0.10476 D68 3.02617 0.00000 0.00000 -0.00001 -0.00001 3.02616 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 -0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 0.00000 -0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 -0.00000 0.00409 D89 -2.92632 -0.00000 -0.00001 -0.00002 -0.00003 -2.92635 D90 0.21690 -0.00000 -0.00001 -0.00002 -0.00003 0.21687 D91 0.22994 -0.00000 -0.00001 -0.00002 -0.00003 0.22991 D92 -2.91002 -0.00000 -0.00001 -0.00002 -0.00003 -2.91005 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 -0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.968963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701259 2.596194 2 9 0 -3.549686 -0.999959 1.766486 3 9 0 -6.991851 -0.956891 -1.399029 4 8 0 -0.814832 0.236536 -1.265608 5 7 0 -2.119249 2.019134 0.700707 6 7 0 1.555790 -1.052668 0.249850 7 7 0 -1.848980 2.725774 -0.421559 8 7 0 -3.658831 3.572146 0.623509 9 7 0 8.633211 0.990213 -1.670506 10 6 0 -1.514161 -0.222348 -0.134560 11 6 0 -0.878707 -1.580825 0.288841 12 6 0 -1.367239 0.817527 1.004065 13 6 0 -2.998764 -0.433023 -0.467695 14 6 0 -0.818957 -2.561841 -0.886528 15 6 0 0.489516 -1.408361 0.897821 16 6 0 -3.943042 -0.806163 0.487314 17 6 0 -3.470914 -0.247426 -1.767014 18 6 0 2.659048 -0.984247 1.074818 19 6 0 -5.286132 -0.988489 0.208118 20 6 0 -4.810068 -0.419738 -2.100287 21 6 0 -3.203853 2.529756 1.300536 22 6 0 2.417613 -1.300341 2.383221 23 6 0 -5.695387 -0.787366 -1.100684 24 6 0 3.954103 -0.573984 0.498414 25 6 0 -2.799321 3.644592 -0.421960 26 6 0 5.152282 -0.726547 1.207347 27 6 0 3.990557 -0.017069 -0.785839 28 6 0 6.357721 -0.323875 0.655586 29 6 0 5.190597 0.387104 -1.349174 30 6 0 6.379798 0.236071 -0.627267 31 6 0 7.626002 0.652859 -1.204339 32 1 0 -1.530182 -1.997612 1.061707 33 1 0 -0.313096 1.081631 1.107603 34 1 0 -1.735285 0.429379 1.952639 35 1 0 -0.160352 -2.178867 -1.666818 36 1 0 -1.815119 -2.714644 -1.308438 37 1 0 -0.436391 -3.527050 -0.546656 38 1 0 -1.012761 1.183333 -1.366067 39 1 0 -2.758118 0.033452 -2.532434 40 1 0 -5.983031 -1.275010 0.985238 41 1 0 -5.163967 -0.273228 -3.113415 42 1 0 -3.613207 2.120640 2.212761 43 1 0 3.102529 -1.307165 3.218083 44 1 0 -2.866942 4.390560 -1.200579 45 1 0 5.152782 -1.174128 2.194915 46 1 0 3.064284 0.097062 -1.336182 47 1 0 7.280715 -0.446791 1.210516 48 1 0 5.210266 0.819962 -2.342876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599868 4.266373 6.292665 0.000000 5 N 5.073734 3.506702 6.083409 2.957288 0.000000 6 N 2.560113 5.326242 8.705753 3.094916 4.810940 7 N 5.960621 4.643386 6.400515 2.824568 1.353465 8 N 7.159242 4.714070 5.975940 4.773195 2.188177 9 N 9.348029 12.813925 15.748253 9.486700 11.058785 10 C 3.851054 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107245 6.372498 2.392319 3.829919 12 C 3.663056 2.940684 6.368648 2.407097 1.449622 13 C 5.014808 2.369915 4.133590 2.419614 2.855133 14 C 3.920869 4.115196 6.398683 2.823939 5.019502 15 C 1.745041 4.151690 7.839018 3.014537 4.311871 16 C 5.234252 1.352246 3.588348 3.734388 3.369579 17 C 6.251322 3.613604 3.610506 2.745979 3.613023 18 C 2.534341 6.247162 9.962957 4.362997 5.656180 19 C 6.542592 2.333214 2.343800 4.864677 4.395178 20 C 7.400045 4.108181 2.353821 4.133920 4.586302 21 C 5.942880 3.577094 5.813199 4.189436 1.340483 22 C 1.715557 6.006601 10.146989 5.111227 5.867954 23 C 7.497707 3.587464 1.341106 4.989529 4.889808 24 C 3.981610 7.622094 11.115792 5.148928 6.606874 25 C 7.097818 5.188854 6.301240 4.032963 2.089257 26 C 4.705624 8.724199 12.422811 6.530657 7.789134 27 C 4.968944 8.020954 11.039590 4.835934 6.609514 28 C 6.079611 9.992392 13.521584 7.446513 8.794927 29 C 6.287203 9.382102 12.256462 6.007898 7.765268 30 C 6.759437 10.288463 13.446924 7.222892 8.785023 31 C 8.190472 11.681337 14.707510 8.451317 10.023265 32 H 2.775271 2.360174 6.080144 3.304472 4.075729 33 H 3.334489 3.904185 7.419201 2.568668 2.075251 34 H 3.346082 2.317264 6.386463 3.352839 2.059632 35 H 4.387978 4.966386 6.945093 2.534460 5.202467 36 H 4.787576 3.924797 5.467766 3.116388 5.151487 37 H 3.827540 4.629192 7.092695 3.850284 5.928582 38 H 5.212913 4.584283 6.350682 0.972467 2.488862 39 H 6.458467 4.491685 4.493316 2.328615 3.847633 40 H 6.949004 2.570441 2.608380 5.836211 5.085386 41 H 8.352865 5.191095 2.597629 4.752813 5.391916 42 H 5.822969 3.152988 5.825071 4.845596 2.128032 43 H 2.452440 6.815679 11.105716 6.150790 6.683443 44 H 8.043864 6.190905 6.756440 4.633713 3.130110 45 H 4.439281 8.714748 12.667112 7.041137 8.081585 46 H 4.898211 7.387463 10.111410 3.882264 5.891714 47 H 6.780240 10.858761 14.518129 8.493292 9.731394 48 H 7.108253 9.845595 12.366880 6.148390 8.026407 6 7 8 9 10 6 N 0.000000 7 N 5.130290 0.000000 8 N 6.980028 2.254789 0.000000 9 N 7.612557 10.698054 12.768053 0.000000 10 C 3.203404 2.980922 4.424078 10.334340 0.000000 11 C 2.491434 4.471341 5.864657 10.046186 1.558374 12 C 3.551136 2.430203 3.603351 10.353364 1.548998 13 C 4.652182 3.361864 4.203307 11.780288 1.536037 14 C 3.034532 5.407034 6.926102 10.127941 2.553819 15 C 1.297429 4.929544 6.487641 8.869567 2.546990 16 C 5.509474 4.205440 4.389638 12.885856 2.574303 17 C 5.475756 3.644288 4.509883 12.167617 2.548415 18 C 1.379286 6.027082 7.802563 6.864832 4.411208 19 C 6.842350 5.099634 4.860047 14.184238 3.864217 20 C 6.815269 4.634697 4.967851 13.523846 3.842662 21 C 6.049124 2.199935 1.323611 12.300949 3.533926 22 C 2.314163 6.502323 7.985041 7.766144 4.791673 23 C 7.380643 5.253400 5.111336 14.449678 4.328429 24 C 2.458217 6.738734 8.669649 5.389339 5.515996 25 C 6.440696 1.321883 1.355364 11.802855 4.085029 26 C 3.736029 7.974304 9.821168 4.831787 6.818826 27 C 2.841339 6.461894 8.566321 4.832338 5.546911 28 C 4.873838 8.821028 10.747619 3.509329 7.912089 29 C 4.223937 7.475660 9.609805 3.509784 6.841089 30 C 5.069638 8.599635 10.652131 2.595178 7.922593 31 C 6.470778 9.730622 11.798760 1.159995 9.244079 32 H 3.327950 4.961057 5.978743 10.940139 2.140765 33 H 2.963731 2.720383 4.198923 9.368172 2.164691 34 H 3.990880 3.305023 3.917091 10.997610 2.197736 35 H 2.808396 5.334570 7.110493 9.347183 2.829943 36 H 4.068593 5.512337 6.830478 11.091648 2.771301 37 H 3.275023 6.411620 7.883653 10.194429 3.500352 38 H 3.769395 1.992607 4.082467 9.652706 1.934929 39 H 5.246957 3.539904 4.826346 11.463886 2.713422 40 H 7.577866 5.922477 5.387734 15.027266 4.725764 41 H 7.554748 5.218164 5.569285 13.929838 4.711396 42 H 6.375063 3.227743 2.152829 12.896991 3.924984 43 H 3.356721 7.350445 8.732438 7.730763 5.807828 44 H 7.161914 2.101101 2.150392 12.001528 4.923954 45 H 4.091012 8.430886 10.131187 5.633759 7.126041 46 H 2.472435 5.646842 7.817728 5.649995 4.744267 47 H 5.836501 9.802050 11.669195 3.492064 8.899969 48 H 4.856354 7.560194 9.748582 3.492509 7.154089 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528207 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166961 3.088392 1.393893 3.837936 4.492075 17 C 3.567075 3.638469 1.394848 3.628312 4.912649 18 C 3.672788 4.411619 5.890164 4.293273 2.217671 19 C 4.447783 4.387819 2.448943 4.861002 5.831818 20 C 4.744645 4.798010 2.438514 4.689433 6.168600 21 C 4.829773 2.528393 3.456408 6.032855 5.414049 22 C 3.915460 4.551103 6.181998 4.770537 2.436316 23 C 5.075506 5.073315 2.792492 5.193669 6.529371 24 C 4.941023 5.523465 7.021083 5.352732 3.585955 25 C 5.612395 3.475155 4.082746 6.531269 6.171759 26 C 6.160055 6.702958 8.326553 6.588499 4.722506 27 C 5.225897 5.710191 7.008912 5.442190 4.126462 28 C 7.353932 7.816600 9.424303 7.674067 5.972488 29 C 6.587282 6.980559 8.277394 6.710071 5.511156 30 C 7.538319 7.938256 9.403753 7.727716 6.302814 31 C 8.919025 9.261887 10.705487 9.041717 7.719918 32 H 1.093368 2.820440 2.635098 2.149375 2.110274 33 H 2.842351 1.091645 3.462449 4.184177 2.624548 34 H 2.746428 1.088995 2.863238 4.224680 3.072405 35 H 2.167554 4.191488 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447506 37 H 2.163675 4.706014 4.018084 1.092474 2.726290 38 H 3.224477 2.424251 2.713648 3.780720 3.754850 39 H 3.754685 3.880224 2.130412 3.633854 4.938886 40 H 5.160680 5.067998 3.424296 5.641551 6.474511 41 H 5.625709 5.706008 3.422495 5.392206 7.024273 42 H 4.987965 2.864162 3.752809 6.272085 5.569134 43 H 4.950312 5.421717 7.181564 5.813785 3.495954 44 H 6.467525 4.458264 4.880721 7.254567 7.021152 45 H 6.338563 6.920656 8.607348 6.861684 4.845964 46 H 4.582923 5.063025 6.147830 4.727739 3.726459 47 H 8.289252 8.742324 10.415579 8.629932 6.866060 48 H 7.054453 7.380081 8.513193 7.064636 6.144349 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796715 0.000000 19 C 1.383866 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512277 4.146556 6.839062 4.231703 4.779648 22 C 6.655570 7.280647 1.367525 8.010993 8.550829 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900566 7.769793 1.475712 9.254082 9.142633 25 C 4.684453 4.172291 7.311654 5.295911 4.835149 26 C 9.124128 9.134325 2.510018 10.489403 10.501571 27 C 8.073759 7.529231 2.484028 9.380223 8.907352 28 C 10.313420 10.123087 3.780480 11.671386 11.503197 29 C 9.392547 8.694768 3.763652 10.680790 10.061236 30 C 10.435016 9.928208 4.269689 11.759734 11.305439 31 C 11.782751 11.147586 5.704850 13.092452 12.514353 32 H 2.751612 3.851136 4.310073 3.981721 4.821363 33 H 4.138241 4.472318 3.619746 5.461278 5.724284 34 H 2.923685 4.160083 4.698837 4.202644 5.157664 35 H 4.564356 3.834100 4.110073 5.586234 4.990219 36 H 3.375660 3.006512 5.356524 4.162630 3.855301 37 H 4.557293 4.631797 4.321662 5.525755 5.585536 38 H 3.997457 2.872342 4.913094 5.045451 4.186700 39 H 3.350802 1.082976 6.587386 3.865986 2.145375 40 H 2.151581 3.865431 8.647433 1.082440 3.409956 41 H 3.839261 2.163305 8.902045 3.399868 1.083115 42 H 3.413522 4.633205 7.090587 4.060044 5.146686 43 H 7.572858 8.317716 2.212361 8.918020 9.575060 44 H 5.568923 4.711321 8.037570 6.063916 5.265375 45 H 9.262036 9.535396 2.740325 10.627923 10.875488 46 H 7.296819 6.558437 2.673269 8.561118 7.928200 47 H 11.252773 11.158090 4.654792 12.618395 12.535916 48 H 9.717886 8.765490 4.630823 10.952281 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887868 0.000000 23 C 4.793423 8.844293 0.000000 24 C 7.843018 2.537891 9.783420 0.000000 25 C 2.091291 7.716074 5.337614 8.015748 0.000000 26 C 8.968678 3.031556 11.090655 1.400534 9.218975 27 C 7.911941 3.763493 9.721626 1.400282 7.722863 28 C 9.999143 4.411650 12.189205 2.421701 10.037990 29 C 9.059730 4.946481 10.951976 2.422021 8.678119 30 C 10.041104 5.207927 12.127722 2.794162 9.793691 31 C 11.273105 6.619131 13.399419 4.229345 10.874279 32 H 4.832729 4.221099 4.846603 5.693979 5.970465 33 H 3.238945 3.841583 6.110544 4.617484 3.884540 34 H 2.644525 4.519280 5.146422 5.957403 4.136241 35 H 6.343439 4.880628 5.735277 4.918600 6.513564 36 H 6.019889 5.791771 4.337516 6.413350 6.495721 37 H 6.910562 4.657011 5.955658 5.393441 7.551917 38 H 3.704661 5.656258 5.087345 5.588755 3.184484 39 H 4.595853 7.261601 3.369154 7.389785 4.182838 40 H 4.722233 8.516209 2.161390 9.973719 6.026500 41 H 5.584060 9.420633 2.144255 9.811981 5.308936 42 H 1.080325 6.935629 4.875540 8.213657 3.150650 43 H 7.626887 1.079885 9.814544 2.942675 8.520660 44 H 3.135550 8.553156 5.900932 8.605807 1.080411 45 H 9.184335 2.744547 11.344308 2.162202 9.659402 46 H 7.222176 4.025528 8.807356 2.146585 6.913945 47 H 10.899271 5.074795 13.184721 3.404353 11.000524 48 H 9.327124 5.884776 11.093233 3.404991 8.707579 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803833 6.149353 8.073744 7.527821 8.391052 33 H 5.757587 4.828425 6.832244 6.067022 6.965599 34 H 7.023546 6.362691 8.230825 7.672783 8.517503 35 H 6.212418 4.762304 7.163786 5.942875 7.048840 36 H 7.669835 6.423075 8.738906 7.661759 8.736553 37 H 6.492504 5.654648 7.606948 6.901277 7.786398 38 H 6.948227 5.177916 7.789913 6.254271 7.489529 39 H 8.782823 6.971209 9.663833 8.044081 9.336606 40 H 11.151024 10.207428 12.381740 11.535253 12.558785 41 H 11.193725 9.449261 12.122592 10.524523 11.819426 42 H 9.270983 8.448587 10.383634 9.653988 10.558291 43 H 2.929448 4.299341 4.257878 5.300039 5.282877 44 H 9.812789 8.162382 10.524526 8.998537 10.153356 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279988 3.311365 0.000000 34 H 9.881809 2.593474 1.778241 0.000000 35 H 8.298185 3.058453 4.283876 4.731155 0.000000 36 H 10.024255 2.492571 4.743947 4.530549 1.775879 37 H 9.105294 2.474346 4.898134 4.856637 1.774418 38 H 8.656546 4.034875 2.572726 3.479123 3.481585 39 H 10.487013 4.307074 4.508512 4.617231 3.520232 40 H 13.918215 4.511747 6.141408 4.678050 6.461730 41 H 12.964780 5.797373 6.571422 6.157468 5.546194 42 H 11.838530 4.756460 3.632031 2.540594 6.742336 43 H 6.622789 5.156422 4.671934 5.293522 5.938731 44 H 11.138774 6.907503 4.774813 5.187907 7.120419 45 H 4.583627 6.828199 6.012197 7.076397 6.644688 46 H 4.597344 5.589870 4.283475 5.827747 3.960739 47 H 2.675814 8.947575 7.746782 9.088822 8.163861 48 H 2.675812 8.059997 6.517807 8.175860 6.188180 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815739 0.000000 39 H 3.152689 4.691578 2.393514 0.000000 40 H 4.970412 6.179288 6.022929 4.948349 0.000000 41 H 4.520314 6.286938 4.733636 2.493933 4.298068 42 H 6.245954 7.042936 4.522043 5.253989 4.318948 43 H 6.830348 5.623620 6.644744 8.319428 9.355962 44 H 7.183445 8.308052 3.708326 4.557419 6.825429 45 H 7.949736 6.655171 7.500142 9.294536 11.201778 46 H 5.631610 5.100222 4.219380 5.944361 9.440629 47 H 9.706827 8.492902 8.836166 10.724667 13.291488 48 H 7.932184 7.348991 6.309695 8.009349 11.864028 41 42 43 44 45 41 H 0.000000 42 H 6.041821 0.000000 43 H 10.463835 7.606683 0.000000 44 H 5.539511 4.166574 9.360728 0.000000 45 H 11.637237 9.364741 2.295236 10.334945 0.000000 46 H 8.426137 7.828074 4.765989 7.323383 4.294927 47 H 13.175607 11.237159 4.714638 11.497316 2.454824 48 H 10.460091 10.014952 6.315972 8.904790 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627172 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237337543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816170507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1995 883. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000003517 -0.000002337 2 9 0.000000379 -0.000002255 -0.000000382 3 9 -0.000000364 0.000002009 0.000000465 4 8 -0.000000205 0.000001666 0.000000705 5 7 0.000000154 -0.000000840 0.000003047 6 7 0.000000027 -0.000000368 -0.000001640 7 7 -0.000000172 0.000000261 0.000004338 8 7 0.000000155 -0.000000484 0.000005806 9 7 -0.000000283 0.000001975 -0.000000577 10 6 -0.000000122 0.000000198 0.000000232 11 6 0.000000006 -0.000000354 -0.000001795 12 6 0.000000235 -0.000001186 0.000001497 13 6 -0.000000184 0.000000653 0.000000240 14 6 -0.000000255 0.000001149 -0.000003071 15 6 0.000000150 -0.000001245 -0.000001832 16 6 0.000000149 -0.000000547 -0.000000139 17 6 -0.000000340 0.000002395 0.000000711 18 6 0.000000237 -0.000001580 -0.000001793 19 6 0.000000067 -0.000000151 0.000000071 20 6 -0.000000496 0.000002872 0.000000654 21 6 0.000000730 -0.000001861 0.000004153 22 6 0.000000507 -0.000003221 -0.000002131 23 6 -0.000000265 0.000001578 0.000000396 24 6 0.000000121 -0.000000803 -0.000001556 25 6 0.000000101 0.000000563 0.000005463 26 6 0.000000289 -0.000001866 -0.000002069 27 6 -0.000000165 0.000000991 -0.000000804 28 6 0.000000190 -0.000001113 -0.000001947 29 6 -0.000000206 0.000001714 -0.000000459 30 6 -0.000000050 0.000000648 -0.000001053 31 6 -0.000000505 0.000001239 -0.000000688 32 1 0.000000205 -0.000001373 -0.000002175 33 1 0.000000263 -0.000001512 0.000001632 34 1 0.000000494 -0.000002559 0.000001048 35 1 -0.000000430 0.000002168 -0.000002732 36 1 -0.000000346 0.000001741 -0.000003032 37 1 -0.000000205 0.000000695 -0.000004437 38 1 -0.000000290 0.000001787 0.000001899 39 1 -0.000000618 0.000003349 0.000000780 40 1 0.000000188 -0.000001154 -0.000000186 41 1 -0.000000723 0.000004206 0.000000935 42 1 0.000000559 -0.000002807 0.000003766 43 1 0.000000711 -0.000004356 -0.000002323 44 1 -0.000000175 0.000001665 0.000006547 45 1 0.000000496 -0.000003188 -0.000002664 46 1 -0.000000326 0.000001737 -0.000000423 47 1 0.000000270 -0.000001937 -0.000002198 48 1 -0.000000534 0.000003016 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006547 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000718 RMS 0.000000159 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 99 DE= 3.37D-11 DEPred=-1.97D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00137 0.00331 0.00342 0.00583 0.00825 Eigenvalues --- 0.00927 0.01074 0.01230 0.01500 0.01716 Eigenvalues --- 0.01774 0.01893 0.01997 0.02101 0.02103 Eigenvalues --- 0.02146 0.02165 0.02174 0.02200 0.02204 Eigenvalues --- 0.02214 0.02218 0.02232 0.02250 0.02267 Eigenvalues --- 0.02274 0.02287 0.02318 0.02445 0.02482 Eigenvalues --- 0.02543 0.02768 0.02968 0.03785 0.04038 Eigenvalues --- 0.04968 0.05133 0.05359 0.05611 0.05631 Eigenvalues --- 0.05683 0.06101 0.06457 0.06588 0.07421 Eigenvalues --- 0.07725 0.08421 0.08508 0.09309 0.12235 Eigenvalues --- 0.14451 0.14683 0.15301 0.15920 0.15987 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16032 0.16102 0.16160 0.16443 0.17122 Eigenvalues --- 0.17768 0.19156 0.20827 0.21919 0.22055 Eigenvalues --- 0.22802 0.23124 0.23266 0.23740 0.23971 Eigenvalues --- 0.24418 0.24669 0.24832 0.24979 0.25206 Eigenvalues --- 0.25577 0.25876 0.26409 0.26615 0.27267 Eigenvalues --- 0.28586 0.29188 0.29871 0.30282 0.32074 Eigenvalues --- 0.32273 0.32728 0.33712 0.34512 0.34525 Eigenvalues --- 0.34599 0.34670 0.34827 0.35086 0.35190 Eigenvalues --- 0.35423 0.35490 0.35566 0.35633 0.35654 Eigenvalues --- 0.35735 0.35823 0.36037 0.36071 0.36206 Eigenvalues --- 0.36951 0.40340 0.41449 0.42183 0.42610 Eigenvalues --- 0.43090 0.43562 0.44104 0.45805 0.46078 Eigenvalues --- 0.46603 0.46869 0.47538 0.47789 0.47947 Eigenvalues --- 0.48017 0.49299 0.50008 0.50688 0.51936 Eigenvalues --- 0.52503 0.53537 0.55237 0.56503 0.61143 Eigenvalues --- 0.63796 0.66238 1.28336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.16868547D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65778 0.34222 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 -0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 0.00000 0.00000 3.13894 D3 -0.00529 0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 0.00000 -0.00000 -0.00001 -0.00001 -0.75744 D7 1.35575 0.00000 -0.00000 -0.00001 -0.00001 1.35574 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 -0.00000 0.00000 -0.00000 0.00983 D10 -1.02794 0.00000 0.00000 0.00001 0.00001 -1.02793 D11 1.05842 0.00000 0.00000 0.00001 0.00001 1.05842 D12 3.12154 0.00000 0.00000 0.00001 0.00001 3.12155 D13 1.97338 0.00000 0.00001 0.00001 0.00001 1.97339 D14 -2.22345 0.00000 0.00001 0.00001 0.00001 -2.22344 D15 -0.16033 0.00000 0.00001 0.00001 0.00001 -0.16031 D16 -0.01599 -0.00000 0.00000 -0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 -0.00000 -0.00000 -0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 -0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00001 -2.99199 D34 -0.82030 0.00000 0.00000 0.00000 0.00001 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00001 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00001 1.17485 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 -0.00000 0.00000 0.00000 -0.85399 D41 -2.96119 0.00000 -0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 -0.00000 0.00000 0.00000 -2.99823 D43 1.20080 -0.00000 -0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 0.00000 0.00000 -0.90639 D45 -0.88803 -0.00000 -0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 -0.00000 0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 0.00001 0.00001 0.06360 D50 1.14877 0.00000 0.00000 0.00000 0.00000 1.14877 D51 -1.99928 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96993 -0.00000 -0.00000 0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 0.00001 0.00001 2.16522 D54 1.11856 0.00000 -0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 0.00000 0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 -0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 -0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00000 0.00001 1.92999 D64 -1.22228 0.00000 0.00000 0.00000 0.00001 -1.22227 D65 -2.17096 0.00000 0.00000 0.00000 0.00001 -2.17096 D66 0.95996 0.00000 0.00000 0.00001 0.00001 0.95996 D67 -0.10476 0.00000 0.00000 0.00000 0.00001 -0.10475 D68 3.02616 0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 -0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92635 0.00000 0.00001 0.00002 0.00003 -2.92632 D90 0.21687 0.00000 0.00001 0.00002 0.00003 0.21690 D91 0.22991 0.00000 0.00001 0.00002 0.00003 0.22994 D92 -2.91005 0.00000 0.00001 0.00002 0.00003 -2.91002 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.109978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763209 -1.701269 2.596192 2 9 0 -3.549683 -0.999938 1.766493 3 9 0 -6.991856 -0.956892 -1.399014 4 8 0 -0.814833 0.236523 -1.265618 5 7 0 -2.119238 2.019135 0.700692 6 7 0 1.555787 -1.052670 0.249850 7 7 0 -1.848981 2.725764 -0.421583 8 7 0 -3.658811 3.572157 0.623505 9 7 0 8.633205 0.990237 -1.670489 10 6 0 -1.514160 -0.222353 -0.134567 11 6 0 -0.878709 -1.580829 0.288839 12 6 0 -1.367230 0.817528 1.004052 13 6 0 -2.998765 -0.433025 -0.467696 14 6 0 -0.818960 -2.561850 -0.886526 15 6 0 0.489514 -1.408367 0.897820 16 6 0 -3.943042 -0.806154 0.487319 17 6 0 -3.470917 -0.247441 -1.767015 18 6 0 2.659044 -0.984251 1.074818 19 6 0 -5.286133 -0.988478 0.208129 20 6 0 -4.810073 -0.419752 -2.100283 21 6 0 -3.203830 2.529769 1.300533 22 6 0 2.417610 -1.300348 2.383220 23 6 0 -5.695391 -0.787368 -1.100675 24 6 0 3.954099 -0.573983 0.498417 25 6 0 -2.799315 3.644589 -0.421977 26 6 0 5.152282 -0.726578 1.207337 27 6 0 3.990548 -0.017030 -0.785820 28 6 0 6.357720 -0.323900 0.655580 29 6 0 5.190588 0.387149 -1.349151 30 6 0 6.379792 0.236083 -0.627258 31 6 0 7.625997 0.652878 -1.204326 32 1 0 -1.530186 -1.997612 1.061706 33 1 0 -0.313085 1.081628 1.107584 34 1 0 -1.735272 0.429385 1.952630 35 1 0 -0.160352 -2.178881 -1.666816 36 1 0 -1.815121 -2.714652 -1.308438 37 1 0 -0.436397 -3.527059 -0.546649 38 1 0 -1.012767 1.183317 -1.366087 39 1 0 -2.758122 0.033427 -2.532440 40 1 0 -5.983031 -1.274989 0.985253 41 1 0 -5.163974 -0.273252 -3.113412 42 1 0 -3.613173 2.120663 2.212767 43 1 0 3.102526 -1.307173 3.218083 44 1 0 -2.866942 4.390551 -1.200601 45 1 0 5.152784 -1.174190 2.194891 46 1 0 3.064272 0.097124 -1.336153 47 1 0 7.280718 -0.446841 1.210498 48 1 0 5.210254 0.820036 -2.342842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755387 4.676626 0.000000 4 O 4.599873 4.266373 6.292666 0.000000 5 N 5.073739 3.506694 6.083412 2.957289 0.000000 6 N 2.560113 5.326238 8.705752 3.094915 4.810930 7 N 5.960631 4.643374 6.400507 2.824567 1.353465 8 N 7.159244 4.714063 5.975957 4.773202 2.188177 9 N 9.348027 12.813915 15.748255 9.486697 11.058760 10 C 3.851058 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107249 6.372496 2.392318 3.829919 12 C 3.663061 2.940681 6.368651 2.407097 1.449622 13 C 5.014808 2.369915 4.133590 2.419614 2.855133 14 C 3.920865 4.115207 6.398686 2.823936 5.019503 15 C 1.745041 4.151689 7.839015 3.014539 4.311869 16 C 5.234250 1.352246 3.588348 3.734388 3.369576 17 C 6.251321 3.613604 3.610506 2.745979 3.613029 18 C 2.534341 6.247156 9.962954 4.362998 5.656172 19 C 6.542588 2.333214 2.343799 4.864677 4.395177 20 C 7.400043 4.108181 2.353821 4.133921 4.586308 21 C 5.942879 3.577089 5.813218 4.189441 1.340483 22 C 1.715557 6.006595 10.146985 5.111231 5.867952 23 C 7.497703 3.587464 1.341106 4.989529 4.889810 24 C 3.981610 7.622087 11.115790 5.148928 6.606860 25 C 7.097825 5.188843 6.301240 4.032966 2.089257 26 C 4.705624 8.724195 12.422809 6.530661 7.789136 27 C 4.968942 8.020941 11.039590 4.835927 6.609477 28 C 6.079611 9.992387 13.521583 7.446515 8.794923 29 C 6.287202 9.382089 12.256462 6.007890 7.765230 30 C 6.759435 10.288453 13.446924 7.222890 8.785001 31 C 8.190470 11.681326 14.707511 8.451314 10.023241 32 H 2.775271 2.360179 6.080138 3.304471 4.075729 33 H 3.334499 3.904183 7.419203 2.568665 2.075251 34 H 3.346082 2.317262 6.386467 3.352839 2.059632 35 H 4.387974 4.966395 6.945100 2.534458 5.202467 36 H 4.787574 3.924812 5.467770 3.116382 5.151488 37 H 3.827534 4.629203 7.092695 3.850283 5.928582 38 H 5.212924 4.584278 6.350676 0.972467 2.488864 39 H 6.458468 4.491685 4.493316 2.328617 3.847642 40 H 6.949000 2.570442 2.608379 5.836211 5.085383 41 H 8.352862 5.191096 2.597629 4.752813 5.391924 42 H 5.822963 3.152989 5.825101 4.845602 2.128032 43 H 2.452440 6.815673 11.105711 6.150795 6.683442 44 H 8.043874 6.190893 6.756436 4.633716 3.130110 45 H 4.439282 8.714748 12.667109 7.041143 8.081600 46 H 4.898209 7.387446 10.111410 3.882250 5.891659 47 H 6.780240 10.858758 14.518129 8.493296 9.731398 48 H 7.108252 9.845579 12.366882 6.148379 8.026356 6 7 8 9 10 6 N 0.000000 7 N 5.130285 0.000000 8 N 6.980019 2.254789 0.000000 9 N 7.612557 10.698039 12.768022 0.000000 10 C 3.203400 2.980919 4.424083 10.334333 0.000000 11 C 2.491434 4.471339 5.864660 10.046186 1.558374 12 C 3.551124 2.430203 3.603352 10.353342 1.548998 13 C 4.652180 3.361857 4.203316 11.780285 1.536037 14 C 3.034534 5.407031 6.926109 10.127948 2.553819 15 C 1.297429 4.929546 6.487639 8.869567 2.546990 16 C 5.509472 4.205430 4.389640 12.885851 2.574303 17 C 5.475755 3.644285 4.509903 12.167618 2.548415 18 C 1.379286 6.027082 7.802553 6.864831 4.411205 19 C 6.842348 5.099623 4.860053 14.184234 3.864217 20 C 6.815268 4.634693 4.967874 13.523850 3.842662 21 C 6.049112 2.199935 1.323611 12.300916 3.533932 22 C 2.314163 6.502330 7.985036 7.766142 4.791674 23 C 7.380642 5.253393 5.111351 14.449679 4.328429 24 C 2.458217 6.738729 8.669632 5.389338 5.515992 25 C 6.440692 1.321883 1.355364 11.802834 4.085030 26 C 3.736026 7.974317 9.821168 4.831787 6.818826 27 C 2.841342 6.461864 8.566280 4.832338 5.546900 28 C 4.873837 8.821036 10.747613 3.509328 7.912088 29 C 4.223939 7.475629 9.609761 3.509784 6.841078 30 C 5.069638 8.599623 10.652105 2.595178 7.922587 31 C 6.470778 9.730609 11.798730 1.159995 9.244072 32 H 3.327951 4.961055 5.978745 10.940140 2.140764 33 H 2.963717 2.720388 4.198922 9.368145 2.164690 34 H 3.990866 3.305023 3.917090 10.997584 2.197736 35 H 2.808397 5.334568 7.110501 9.347190 2.829944 36 H 4.068595 5.512330 6.830488 11.091654 2.771300 37 H 3.275028 6.411617 7.883659 10.194442 3.500352 38 H 3.769397 1.992607 4.082472 9.652705 1.934928 39 H 5.246957 3.539906 4.826369 11.463890 2.713422 40 H 7.577864 5.922465 5.387735 15.027261 4.725765 41 H 7.554747 5.218163 5.569312 13.929845 4.711396 42 H 6.375047 3.227743 2.152829 12.896950 3.924991 43 H 3.356721 7.350453 8.732432 7.730759 5.807829 44 H 7.161912 2.101101 2.150393 12.001513 4.923954 45 H 4.091007 8.430913 10.131203 5.633759 7.126044 46 H 2.472440 5.646790 7.817670 5.649995 4.744251 47 H 5.836498 9.802067 11.669198 3.492063 8.899970 48 H 4.856358 7.560147 9.748522 3.492509 7.154075 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528208 0.000000 14 C 1.532140 3.910893 3.075527 0.000000 15 C 1.507526 2.900584 3.870919 2.495299 0.000000 16 C 3.166963 3.088392 1.393893 3.837944 4.492073 17 C 3.567072 3.638472 1.394848 3.628309 4.912648 18 C 3.672788 4.411609 5.890162 4.293274 2.217671 19 C 4.447783 4.387819 2.448943 4.861009 5.831816 20 C 4.744642 4.798013 2.438515 4.689432 6.168598 21 C 4.829776 2.528393 3.456419 6.032862 5.414045 22 C 3.915460 4.551100 6.181997 4.770536 2.436316 23 C 5.075505 5.073317 2.792492 5.193672 6.529369 24 C 4.941022 5.523451 7.021080 5.352735 3.585955 25 C 5.612396 3.475155 4.082745 6.531271 6.171760 26 C 6.160052 6.702956 8.326552 6.588491 4.722504 27 C 5.225900 5.710159 7.008906 5.442207 4.126464 28 C 7.353929 7.816594 9.424302 7.674063 5.972486 29 C 6.587285 6.980527 8.277388 6.710088 5.511157 30 C 7.538319 7.938236 9.403749 7.727721 6.302813 31 C 8.919025 9.261866 10.705483 9.041723 7.719918 32 H 1.093368 2.820442 2.635095 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184174 2.624546 34 H 2.746427 1.088995 2.863240 4.224680 3.072398 35 H 2.167554 4.191486 3.541538 1.090542 2.755608 36 H 2.171109 4.245529 2.704382 1.092563 3.447506 37 H 2.163675 4.706013 4.018085 1.092474 2.726290 38 H 3.224478 2.424254 2.713643 3.780716 3.754856 39 H 3.754681 3.880228 2.130412 3.633847 4.938885 40 H 5.160681 5.067998 3.424297 5.641560 6.474509 41 H 5.625705 5.706013 3.422495 5.392202 7.024271 42 H 4.987969 2.864160 3.752825 6.272095 5.569127 43 H 4.950312 5.421715 7.181563 5.813784 3.495954 44 H 6.467525 4.458265 4.880718 7.254567 7.021154 45 H 6.338557 6.920666 8.607349 6.861666 4.845959 46 H 4.582928 5.062978 6.147821 4.727769 3.726462 47 H 8.289248 8.742325 10.415579 8.629922 6.866058 48 H 7.054457 7.380040 8.513185 7.064660 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796715 0.000000 19 C 1.383865 2.783045 7.992309 0.000000 20 C 2.756218 1.390718 8.135578 2.424634 0.000000 21 C 3.512283 4.146575 6.839048 4.231714 4.779670 22 C 6.655566 7.280647 1.367525 8.010989 8.550827 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900561 7.769793 1.475712 9.254078 9.142633 25 C 4.684447 4.172299 7.311651 5.295905 4.835156 26 C 9.124126 9.134326 2.510018 10.489400 10.501571 27 C 8.073751 7.529230 2.484027 9.380217 8.907353 28 C 10.313417 10.123088 3.780480 11.671383 11.503198 29 C 9.392539 8.694768 3.763652 10.680784 10.061238 30 C 10.435010 9.928208 4.269689 11.759729 11.305441 31 C 11.782746 11.147587 5.704849 13.092447 12.514356 32 H 2.751612 3.851130 4.310073 3.981718 4.821356 33 H 4.138240 4.472320 3.619735 5.461279 5.724286 34 H 2.923686 4.160087 4.698823 4.202646 5.157668 35 H 4.564365 3.834103 4.110072 5.586243 4.990224 36 H 3.375672 3.006507 5.356524 4.162641 3.855298 37 H 4.557299 4.631792 4.321664 5.525760 5.585532 38 H 3.997452 2.872337 4.913101 5.045445 4.186695 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865430 8.647428 1.082440 3.409955 41 H 3.839261 2.163305 8.902045 3.399868 1.083115 42 H 3.413537 4.633230 7.090566 4.060065 5.146715 43 H 7.572854 8.317715 2.212361 8.918015 9.575059 44 H 5.568914 4.711324 8.037571 6.063906 5.265377 45 H 9.262036 9.535397 2.740325 10.627921 10.875487 46 H 7.296808 6.558435 2.673268 8.561110 7.928201 47 H 11.252772 11.158091 4.654792 12.618394 12.535917 48 H 9.717877 8.765490 4.630823 10.952274 10.099646 21 22 23 24 25 21 C 0.000000 22 C 6.887859 0.000000 23 C 4.793441 8.844289 0.000000 24 C 7.842998 2.537891 9.783419 0.000000 25 C 2.091290 7.716077 5.337614 8.015740 0.000000 26 C 8.968672 3.031558 11.090654 1.400534 9.218984 27 C 7.911898 3.763490 9.721624 1.400282 7.722829 28 C 9.999131 4.411650 12.189205 2.421701 10.037994 29 C 9.059685 4.946478 10.951975 2.422021 8.678083 30 C 10.041075 5.207925 12.127721 2.794161 9.793675 31 C 11.273073 6.619129 13.399419 4.229344 10.874260 32 H 4.832733 4.221099 4.846598 5.693980 5.970464 33 H 3.238942 3.841582 6.110545 4.617466 3.884542 34 H 2.644524 4.519271 5.146426 5.957384 4.136241 35 H 6.343446 4.880625 5.735284 4.918601 6.513567 36 H 6.019900 5.791770 4.337521 6.413352 6.495722 37 H 6.910567 4.657009 5.955659 5.393448 7.551918 38 H 3.704666 5.656269 5.087339 5.588760 3.184487 39 H 4.595874 7.261602 3.369154 7.389787 4.182851 40 H 4.722240 8.516204 2.161390 9.973715 6.026491 41 H 5.584085 9.420632 2.144255 9.811983 5.308947 42 H 1.080325 6.935612 4.875568 8.213630 3.150650 43 H 7.626876 1.079885 9.814540 2.942673 8.520664 44 H 3.135550 8.553163 5.900928 8.605804 1.080411 45 H 9.184345 2.744551 11.344306 2.162202 9.659426 46 H 7.222117 4.025523 8.807353 2.146585 6.913890 47 H 10.899268 5.074797 13.184721 3.404352 11.000538 48 H 9.327066 5.884772 11.093233 3.404991 8.707526 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803831 6.149355 8.073742 7.527823 8.391052 33 H 5.757586 4.828384 6.832237 6.066982 6.965574 34 H 7.023539 6.362658 8.230814 7.672749 8.517479 35 H 6.212408 4.762323 7.163779 5.942893 7.048845 36 H 7.669828 6.423090 8.738900 7.661774 8.736558 37 H 6.492495 5.654675 7.606944 6.901303 7.786409 38 H 6.948239 5.177905 7.789924 6.254261 7.489529 39 H 8.782826 6.971211 9.663836 8.044084 9.336609 40 H 11.151021 10.207421 12.381736 11.535246 12.558779 41 H 11.193726 9.449265 12.122594 10.524528 11.819430 42 H 9.270969 8.448541 10.383614 9.653939 10.558254 43 H 2.929452 4.299336 4.257879 5.300033 5.282874 44 H 9.812804 8.162352 10.524535 8.998504 10.153345 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279962 3.311369 0.000000 34 H 9.881785 2.593477 1.778241 0.000000 35 H 8.298191 3.058454 4.283870 4.731154 0.000000 36 H 10.024260 2.492572 4.743945 4.530553 1.775879 37 H 9.105306 2.474346 4.898131 4.856637 1.774418 38 H 8.656544 4.034875 2.572730 3.479125 3.481584 39 H 10.487017 4.307067 4.508514 4.617235 3.520230 40 H 13.918210 4.511747 6.141408 4.678052 6.461740 41 H 12.964786 5.797364 6.571425 6.157473 5.546196 42 H 11.838491 4.756466 3.632025 2.540592 6.742345 43 H 6.622785 5.156422 4.671935 5.293514 5.938728 44 H 11.138760 6.907501 4.774816 5.187907 7.120422 45 H 4.583627 6.828194 6.012211 7.076401 6.644667 46 H 4.597344 5.589875 4.283414 5.827702 3.960775 47 H 2.675813 8.947573 7.746783 9.088817 8.163848 48 H 2.675813 8.060001 6.517756 8.175819 6.188208 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980108 4.815737 0.000000 39 H 3.152676 4.691570 2.393511 0.000000 40 H 4.970425 6.179296 6.022923 4.948348 0.000000 41 H 4.520307 6.286932 4.733631 2.493933 4.298068 42 H 6.245970 7.042943 4.522049 5.254013 4.318966 43 H 6.830347 5.623618 6.644756 8.319430 9.355956 44 H 7.183443 8.308053 3.708328 4.557429 6.825417 45 H 7.949719 6.655147 7.500161 9.294538 11.201775 46 H 5.631636 5.100265 4.219355 5.944362 9.440621 47 H 9.706816 8.492889 8.836181 10.724670 13.291486 48 H 7.932206 7.349028 6.309676 8.009352 11.864020 41 42 43 44 45 41 H 0.000000 42 H 6.041853 0.000000 43 H 10.463834 7.606664 0.000000 44 H 5.539518 4.166574 9.360735 0.000000 45 H 11.637236 9.364742 2.295248 10.334975 0.000000 46 H 8.426141 7.828015 4.765981 7.323331 4.294927 47 H 13.175609 11.237147 4.714642 11.497337 2.454825 48 H 10.460098 10.014892 6.315965 8.904739 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240237750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819070802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1527. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2293 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 -0.000003485 -0.000002329 2 9 0.000000384 -0.000002277 -0.000000350 3 9 -0.000000464 0.000002011 0.000000411 4 8 -0.000000343 0.000001722 0.000000522 5 7 -0.000000019 -0.000000916 0.000003380 6 7 -0.000000096 -0.000000513 -0.000001523 7 7 0.000000174 0.000000679 0.000004049 8 7 0.000000361 -0.000000869 0.000005578 9 7 -0.000000435 0.000001892 -0.000000540 10 6 -0.000000037 0.000000154 0.000000295 11 6 0.000000058 -0.000000373 -0.000001752 12 6 0.000000331 -0.000001389 0.000001371 13 6 -0.000000154 0.000000644 0.000000347 14 6 -0.000000287 0.000001170 -0.000003055 15 6 0.000000259 -0.000001150 -0.000001949 16 6 0.000000335 -0.000000510 -0.000000084 17 6 -0.000000494 0.000002439 0.000000474 18 6 0.000000317 -0.000001427 -0.000001694 19 6 -0.000000256 -0.000000170 -0.000000191 20 6 -0.000000419 0.000002877 0.000000644 21 6 0.000000390 -0.000001628 0.000004192 22 6 0.000000552 -0.000003283 -0.000002168 23 6 -0.000000074 0.000001532 0.000000667 24 6 0.000000104 -0.000000862 -0.000001590 25 6 -0.000000068 0.000000590 0.000005653 26 6 0.000000263 -0.000001723 -0.000002090 27 6 -0.000000194 0.000000886 -0.000000785 28 6 0.000000080 -0.000001068 -0.000001869 29 6 -0.000000195 0.000001578 -0.000000492 30 6 -0.000000124 0.000000606 -0.000001032 31 6 -0.000000164 0.000001392 -0.000000815 32 1 0.000000199 -0.000001441 -0.000002130 33 1 0.000000303 -0.000001448 0.000001621 34 1 0.000000431 -0.000002547 0.000001076 35 1 -0.000000452 0.000002165 -0.000002695 36 1 -0.000000393 0.000001730 -0.000003058 37 1 -0.000000204 0.000000688 -0.000004451 38 1 -0.000000198 0.000001830 0.000001922 39 1 -0.000000561 0.000003398 0.000000820 40 1 0.000000258 -0.000001172 -0.000000159 41 1 -0.000000727 0.000004228 0.000000962 42 1 0.000000512 -0.000002861 0.000003748 43 1 0.000000727 -0.000004365 -0.000002338 44 1 -0.000000145 0.000001618 0.000006591 45 1 0.000000477 -0.000003079 -0.000002571 46 1 -0.000000305 0.000001644 -0.000000470 47 1 0.000000272 -0.000001828 -0.000002141 48 1 -0.000000510 0.000002910 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006591 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000050 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 100 DE= -2.59D-11 DEPred=-6.11D-11 R= 4.24D-01 Trust test= 4.24D-01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00160 0.00302 0.00363 0.00514 0.00615 Eigenvalues --- 0.00864 0.00943 0.01167 0.01438 0.01514 Eigenvalues --- 0.01763 0.01885 0.01953 0.02098 0.02104 Eigenvalues --- 0.02132 0.02161 0.02170 0.02195 0.02207 Eigenvalues --- 0.02211 0.02218 0.02231 0.02250 0.02261 Eigenvalues --- 0.02273 0.02285 0.02294 0.02320 0.02472 Eigenvalues --- 0.02512 0.02701 0.02971 0.03428 0.03957 Eigenvalues --- 0.04951 0.05079 0.05274 0.05553 0.05611 Eigenvalues --- 0.05702 0.06026 0.06362 0.06553 0.07066 Eigenvalues --- 0.07685 0.08280 0.08591 0.09323 0.12204 Eigenvalues --- 0.13929 0.14863 0.15505 0.15919 0.15991 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16026 0.16108 0.16176 0.16402 0.17115 Eigenvalues --- 0.17650 0.18805 0.20620 0.21876 0.22175 Eigenvalues --- 0.22699 0.22902 0.23250 0.23801 0.24175 Eigenvalues --- 0.24278 0.24727 0.24796 0.24940 0.25043 Eigenvalues --- 0.25334 0.25883 0.26248 0.26635 0.27466 Eigenvalues --- 0.28466 0.29421 0.29754 0.30665 0.32074 Eigenvalues --- 0.32199 0.32583 0.33965 0.34514 0.34524 Eigenvalues --- 0.34597 0.34663 0.34850 0.35036 0.35259 Eigenvalues --- 0.35459 0.35489 0.35550 0.35640 0.35658 Eigenvalues --- 0.35725 0.35812 0.36049 0.36070 0.36175 Eigenvalues --- 0.37053 0.40439 0.41634 0.42144 0.42473 Eigenvalues --- 0.42854 0.43563 0.43966 0.45633 0.46334 Eigenvalues --- 0.46628 0.46864 0.47583 0.47762 0.47929 Eigenvalues --- 0.48053 0.49058 0.49770 0.50644 0.52060 Eigenvalues --- 0.52497 0.53533 0.55374 0.56403 0.61191 Eigenvalues --- 0.64286 0.66151 1.28904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.64639453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95666 0.04334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84319 0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75744 0.00000 0.00000 0.00002 0.00002 -0.75743 D7 1.35574 -0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02793 -0.00000 -0.00000 -0.00001 -0.00001 -1.02795 D11 1.05842 -0.00000 -0.00000 -0.00001 -0.00001 1.05841 D12 3.12155 -0.00000 -0.00000 -0.00001 -0.00001 3.12153 D13 1.97339 -0.00000 -0.00000 -0.00002 -0.00002 1.97337 D14 -2.22344 -0.00000 -0.00000 -0.00002 -0.00002 -2.22346 D15 -0.16031 -0.00000 -0.00000 -0.00002 -0.00002 -0.16033 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00001 -3.02902 D19 0.11910 -0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 -0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 -0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 -0.00000 -0.00000 -0.00001 -0.00001 1.25050 D32 -2.98702 -0.00000 -0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 -0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 0.00000 -0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00001 -0.00001 -2.93665 D38 -0.89100 0.00000 -0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00001 -0.00001 1.23015 D40 -0.85399 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00001 -0.00001 -2.96120 D42 -2.99823 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00001 -0.00001 -3.07155 D49 0.06360 -0.00000 -0.00000 -0.00001 -0.00001 0.06359 D50 1.14877 -0.00000 -0.00000 -0.00001 -0.00001 1.14876 D51 -1.99927 -0.00000 -0.00000 -0.00001 -0.00001 -1.99928 D52 -0.96993 -0.00000 -0.00000 -0.00001 -0.00001 -0.96993 D53 2.16522 -0.00000 -0.00000 -0.00001 -0.00001 2.16521 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12414 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 -0.00000 -0.00000 -0.00000 1.92999 D64 -1.22227 -0.00000 -0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17096 -0.00000 -0.00000 -0.00000 -0.00000 -2.17096 D66 0.95996 -0.00000 -0.00000 -0.00000 -0.00000 0.95996 D67 -0.10475 -0.00000 -0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92632 0.00000 -0.00000 0.00000 0.00000 -2.92632 D90 0.21690 -0.00000 -0.00000 0.00000 0.00000 0.21690 D91 0.22994 -0.00000 -0.00000 0.00000 0.00000 0.22995 D92 -2.91002 -0.00000 -0.00000 0.00000 0.00000 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.624565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701260 2.596198 2 9 0 -3.549685 -0.999962 1.766488 3 9 0 -6.991852 -0.956896 -1.399025 4 8 0 -0.814832 0.236529 -1.265608 5 7 0 -2.119246 2.019136 0.700697 6 7 0 1.555788 -1.052667 0.249854 7 7 0 -1.848968 2.725774 -0.421569 8 7 0 -3.658825 3.572150 0.623485 9 7 0 8.633206 0.990224 -1.670504 10 6 0 -1.514161 -0.222350 -0.134559 11 6 0 -0.878708 -1.580826 0.288847 12 6 0 -1.367239 0.817529 1.004062 13 6 0 -2.998765 -0.433025 -0.467693 14 6 0 -0.818960 -2.561848 -0.886517 15 6 0 0.489516 -1.408361 0.897826 16 6 0 -3.943042 -0.806167 0.487316 17 6 0 -3.470915 -0.247429 -1.767012 18 6 0 2.659047 -0.984247 1.074820 19 6 0 -5.286132 -0.988493 0.208121 20 6 0 -4.810069 -0.419741 -2.100284 21 6 0 -3.203853 2.529761 1.300517 22 6 0 2.417615 -1.300341 2.383223 23 6 0 -5.695388 -0.787371 -1.100681 24 6 0 3.954102 -0.573982 0.498415 25 6 0 -2.799307 3.644593 -0.421978 26 6 0 5.152286 -0.726581 1.207332 27 6 0 3.990549 -0.017030 -0.785822 28 6 0 6.357723 -0.323906 0.655572 29 6 0 5.190588 0.387145 -1.349156 30 6 0 6.379794 0.236077 -0.627266 31 6 0 7.625998 0.652868 -1.204338 32 1 0 -1.530183 -1.997609 1.061716 33 1 0 -0.313096 1.081631 1.107602 34 1 0 -1.735289 0.429385 1.952637 35 1 0 -0.160356 -2.178877 -1.666810 36 1 0 -1.815122 -2.714653 -1.308424 37 1 0 -0.436393 -3.527055 -0.546640 38 1 0 -1.012756 1.183326 -1.366069 39 1 0 -2.758119 0.033450 -2.532432 40 1 0 -5.983030 -1.275014 0.985242 41 1 0 -5.163969 -0.273231 -3.113411 42 1 0 -3.613214 2.120647 2.212740 43 1 0 3.102532 -1.307164 3.218084 44 1 0 -2.866921 4.390559 -1.200599 45 1 0 5.152789 -1.174192 2.194886 46 1 0 3.064272 0.097127 -1.336153 47 1 0 7.280722 -0.446849 1.210488 48 1 0 5.210253 0.820033 -2.342847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599870 4.266373 6.292666 0.000000 5 N 5.073740 3.506711 6.083411 2.957286 0.000000 6 N 2.560113 5.326238 8.705752 3.094914 4.810937 7 N 5.960624 4.643398 6.400526 2.824567 1.353465 8 N 7.159251 4.714083 5.975941 4.773190 2.188177 9 N 9.348027 12.813922 15.748251 9.486697 11.058773 10 C 3.851057 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107240 6.372497 2.392319 3.829919 12 C 3.663062 2.940687 6.368648 2.407098 1.449622 13 C 5.014811 2.369915 4.133590 2.419614 2.855133 14 C 3.920866 4.115189 6.398681 2.823940 5.019502 15 C 1.745042 4.151687 7.839018 3.014536 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369585 17 C 6.251326 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247160 9.962957 4.362996 5.656179 19 C 6.542593 2.333214 2.343800 4.864677 4.395184 20 C 7.400048 4.108181 2.353821 4.133920 4.586300 21 C 5.942890 3.577104 5.813195 4.189431 1.340483 22 C 1.715557 6.006601 10.146990 5.111227 5.867957 23 C 7.497709 3.587463 1.341106 4.989529 4.889810 24 C 3.981610 7.622092 11.115791 5.148925 6.606870 25 C 7.097823 5.188867 6.301250 4.032959 2.089257 26 C 4.705624 8.724201 12.422810 6.530659 7.789147 27 C 4.968942 8.020946 11.039588 4.835925 6.609486 28 C 6.079612 9.992394 13.521583 7.446514 8.794935 29 C 6.287202 9.382094 12.256459 6.007889 7.765241 30 C 6.759436 10.288460 13.446922 7.222889 8.785013 31 C 8.190470 11.681333 14.707508 8.451314 10.023254 32 H 2.775271 2.360167 6.080144 3.304472 4.075729 33 H 3.334492 3.904186 7.419201 2.568670 2.075251 34 H 3.346092 2.317265 6.386459 3.352840 2.059632 35 H 4.387976 4.966379 6.945090 2.534460 5.202466 36 H 4.787574 3.924788 5.467764 3.116390 5.151487 37 H 3.827534 4.629184 7.092694 3.850285 5.928582 38 H 5.212913 4.584286 6.350687 0.972467 2.488860 39 H 6.458471 4.491685 4.493316 2.328616 3.847627 40 H 6.949005 2.570441 2.608380 5.836211 5.085393 41 H 8.352868 5.191095 2.597628 4.752813 5.391912 42 H 5.822983 3.152995 5.825058 4.845591 2.128032 43 H 2.452441 6.815680 11.105718 6.150791 6.683448 44 H 8.043868 6.190920 6.756456 4.633710 3.130110 45 H 4.439282 8.714754 12.667112 7.041140 8.081611 46 H 4.898209 7.387450 10.111406 3.882248 5.891666 47 H 6.780240 10.858766 14.518129 8.493295 9.731411 48 H 7.108251 9.845584 12.366876 6.148379 8.026366 6 7 8 9 10 6 N 0.000000 7 N 5.130282 0.000000 8 N 6.980024 2.254789 0.000000 9 N 7.612557 10.698034 12.768036 0.000000 10 C 3.203402 2.980924 4.424076 10.334337 0.000000 11 C 2.491434 4.471341 5.864656 10.046187 1.558374 12 C 3.551134 2.430202 3.603351 10.353358 1.548998 13 C 4.652180 3.361870 4.203306 11.780286 1.536037 14 C 3.034533 5.407035 6.926100 10.127946 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546990 16 C 5.509472 4.205451 4.389645 12.885853 2.574302 17 C 5.475756 3.644292 4.509875 12.167614 2.548415 18 C 1.379286 6.027075 7.802562 6.864831 4.411207 19 C 6.842348 5.099646 4.860054 14.184235 3.864217 20 C 6.815268 4.634703 4.967844 13.523844 3.842662 21 C 6.049122 2.199935 1.323611 12.300939 3.533924 22 C 2.314163 6.502321 7.985046 7.766142 4.791675 23 C 7.380642 5.253411 5.111336 14.449676 4.328429 24 C 2.458217 6.738722 8.669643 5.389338 5.515995 25 C 6.440689 1.321883 1.355364 11.802832 4.085029 26 C 3.736026 7.974310 9.821183 4.831787 6.818829 27 C 2.841343 6.461858 8.566288 4.832338 5.546903 28 C 4.873837 8.821029 10.747629 3.509328 7.912091 29 C 4.223940 7.475624 9.609770 3.509784 6.841081 30 C 5.069638 8.599617 10.652119 2.595178 7.922590 31 C 6.470778 9.730603 11.798745 1.159995 9.244076 32 H 3.327951 4.961058 5.978744 10.940140 2.140765 33 H 2.963729 2.720381 4.198924 9.368167 2.164691 34 H 3.990882 3.305023 3.917092 10.997608 2.197736 35 H 2.808398 5.334570 7.110489 9.347190 2.829943 36 H 4.068595 5.512341 6.830477 11.091654 2.771301 37 H 3.275024 6.411621 7.883652 10.194435 3.500353 38 H 3.769389 1.992605 4.082461 9.652696 1.934929 39 H 5.246957 3.539902 4.826332 11.463884 2.713422 40 H 7.577863 5.922491 5.387746 15.027263 4.725764 41 H 7.554748 5.218169 5.569274 13.929837 4.711396 42 H 6.375063 3.227743 2.152829 12.896986 3.924981 43 H 3.356721 7.350443 8.732445 7.730759 5.807830 44 H 7.161905 2.101101 2.150392 12.001501 4.923955 45 H 4.091007 8.430906 10.131220 5.633759 7.126047 46 H 2.472441 5.646784 7.817672 5.649995 4.744253 47 H 5.836498 9.802060 11.669217 3.492064 8.899973 48 H 4.856358 7.560142 9.748529 3.492509 7.154078 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910893 3.075523 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837931 4.492073 17 C 3.567077 3.638467 1.394848 3.628315 4.912651 18 C 3.672788 4.411620 5.890163 4.293273 2.217671 19 C 4.447781 4.387820 2.448943 4.860998 5.831817 20 C 4.744646 4.798008 2.438515 4.689435 6.168600 21 C 4.829772 2.528394 3.456404 6.032852 5.414050 22 C 3.915460 4.551107 6.182000 4.770536 2.436316 23 C 5.075506 5.073314 2.792492 5.193667 6.529371 24 C 4.941023 5.523464 7.021081 5.352734 3.585955 25 C 5.612395 3.475155 4.082750 6.531269 6.171757 26 C 6.160052 6.702969 8.326554 6.588489 4.722504 27 C 5.225901 5.710172 7.008906 5.442207 4.126464 28 C 7.353929 7.816608 9.424304 7.674061 5.972486 29 C 6.587285 6.980542 8.277388 6.710087 5.511157 30 C 7.538319 7.938252 9.403750 7.727720 6.302813 31 C 8.919026 9.261882 10.705484 9.041722 7.719918 32 H 1.093368 2.820439 2.635099 2.149375 2.110274 33 H 2.842349 1.091645 3.462449 4.184178 2.624548 34 H 2.746429 1.088995 2.863236 4.224680 3.072408 35 H 2.167554 4.191488 3.541531 1.090542 2.755609 36 H 2.171109 4.245528 2.704378 1.092563 3.447506 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780721 3.754848 39 H 3.754689 3.880221 2.130412 3.633861 4.938888 40 H 5.160677 5.067999 3.424296 5.641545 6.474509 41 H 5.625712 5.706006 3.422495 5.392210 7.024275 42 H 4.987964 2.864162 3.752801 6.272081 5.569137 43 H 4.950313 5.421722 7.181566 5.813784 3.495954 44 H 6.467525 4.458264 4.880727 7.254567 7.021149 45 H 6.338556 6.920678 8.607351 6.861663 4.845959 46 H 4.582929 5.062991 6.147820 4.727770 3.726462 47 H 8.289248 8.742339 10.415581 8.629919 6.866058 48 H 7.054458 7.380054 8.513185 7.064660 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796716 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512280 4.146545 6.839064 4.231705 4.779638 22 C 6.655571 7.280649 1.367525 8.010994 8.550830 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900564 7.769792 1.475712 9.254081 9.142632 25 C 4.684464 4.172290 7.311648 5.295924 4.835151 26 C 9.124129 9.134325 2.510018 10.489403 10.501571 27 C 8.073752 7.529227 2.484027 9.380217 8.907349 28 C 10.313421 10.123087 3.780480 11.671386 11.503196 29 C 9.392541 8.694764 3.763652 10.680785 10.061233 30 C 10.435013 9.928206 4.269689 11.759731 11.305438 31 C 11.782748 11.147583 5.704849 13.092449 12.514351 32 H 2.751610 3.851139 4.310073 3.981719 4.821365 33 H 4.138241 4.472318 3.619746 5.461279 5.724283 34 H 2.923683 4.160079 4.698841 4.202642 5.157660 35 H 4.564351 3.834101 4.110074 5.586229 4.990219 36 H 3.375655 3.006518 5.356524 4.162625 3.855304 37 H 4.557289 4.631801 4.321661 5.525751 5.585539 38 H 3.997461 2.872344 4.913090 5.045456 4.186704 39 H 3.350802 1.082976 6.587387 3.865986 2.145375 40 H 2.151581 3.865431 8.647431 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413519 4.633191 7.090592 4.060038 5.146670 43 H 7.572860 8.317718 2.212360 8.918022 9.575062 44 H 5.568936 4.711322 8.037562 6.063932 5.265381 45 H 9.262040 9.535398 2.740325 10.627925 10.875488 46 H 7.296809 6.558432 2.673269 8.561110 7.928196 47 H 11.252776 11.158090 4.654791 12.618397 12.535916 48 H 9.717877 8.765485 4.630823 10.952274 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793418 8.844294 0.000000 24 C 7.843016 2.537890 9.783419 0.000000 25 C 2.091291 7.716074 5.337623 8.015737 0.000000 26 C 8.968695 3.031558 11.090655 1.400534 9.218983 27 C 7.911914 3.763489 9.721622 1.400282 7.722825 28 C 9.999156 4.411651 12.189205 2.421701 10.037994 29 C 9.059703 4.946478 10.951973 2.422021 8.678079 30 C 10.041097 5.207925 12.127720 2.794161 9.793673 31 C 11.273096 6.619129 13.399416 4.229344 10.874259 32 H 4.832729 4.221098 4.846603 5.693979 5.970466 33 H 3.238947 3.841585 6.110544 4.617482 3.884539 34 H 2.644526 4.519288 5.146419 5.957405 4.136241 35 H 6.343436 4.880627 5.735274 4.918603 6.513561 36 H 6.019886 5.791770 4.337515 6.413352 6.495723 37 H 6.910560 4.657007 5.955657 5.393443 7.551916 38 H 3.704656 5.656256 5.087349 5.588748 3.184480 39 H 4.595840 7.261603 3.369155 7.389785 4.182830 40 H 4.722239 8.516209 2.161390 9.973717 6.026516 41 H 5.584047 9.420635 2.144255 9.811981 5.308935 42 H 1.080325 6.935641 4.875528 8.213660 3.150650 43 H 7.626896 1.079885 9.814546 2.942673 8.520661 44 H 3.135550 8.553154 5.900946 8.605793 1.080411 45 H 9.184369 2.744552 11.344309 2.162202 9.659426 46 H 7.222127 4.025523 8.807350 2.146585 6.913884 47 H 10.899295 5.074798 13.184722 3.404352 11.000538 48 H 9.327081 5.884772 11.093228 3.404991 8.707522 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803830 6.149356 8.073742 7.527824 8.391052 33 H 5.757601 4.828403 6.832254 6.067002 6.965594 34 H 7.023561 6.362677 8.230837 7.672770 8.517502 35 H 6.212409 4.762325 7.163780 5.942894 7.048846 36 H 7.669826 6.423091 8.738899 7.661775 8.736558 37 H 6.492489 5.654671 7.606938 6.901299 7.786403 38 H 6.948228 5.177895 7.789913 6.254252 7.489519 39 H 8.782824 6.971207 9.663833 8.044078 9.336604 40 H 11.151025 10.207422 12.381740 11.535247 12.558781 41 H 11.193724 9.449260 12.122591 10.524522 11.819424 42 H 9.271005 8.448565 10.383651 9.653967 10.558288 43 H 2.929452 4.299335 4.257880 5.300033 5.282874 44 H 9.812794 8.162339 10.524525 8.998492 10.153333 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279983 3.311363 0.000000 34 H 9.881808 2.593474 1.778241 0.000000 35 H 8.298191 3.058453 4.283877 4.731156 0.000000 36 H 10.024260 2.492571 4.743947 4.530548 1.775879 37 H 9.105300 2.474347 4.898133 4.856638 1.774418 38 H 8.656536 4.034875 2.572725 3.479122 3.481586 39 H 10.487012 4.307078 4.508511 4.617227 3.520237 40 H 13.918212 4.511744 6.141409 4.678048 6.461724 41 H 12.964779 5.797376 6.571421 6.157464 5.546196 42 H 11.838525 4.756459 3.632033 2.540595 6.742332 43 H 6.622785 5.156422 4.671936 5.293531 5.938730 44 H 11.138748 6.907505 4.774811 5.187908 7.120417 45 H 4.583627 6.828193 6.012223 7.076423 6.644668 46 H 4.597344 5.589876 4.283433 5.827719 3.960777 47 H 2.675814 8.947572 7.746800 9.088841 8.163848 48 H 2.675812 8.060002 6.517776 8.175838 6.188209 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815740 0.000000 39 H 3.152699 4.691586 2.393514 0.000000 40 H 4.970404 6.179282 6.022934 4.948349 0.000000 41 H 4.520320 6.286943 4.733639 2.493933 4.298068 42 H 6.245947 7.042933 4.522038 5.253973 4.318946 43 H 6.830346 5.623616 6.644742 8.319430 9.355964 44 H 7.183449 8.308053 3.708322 4.557413 6.825449 45 H 7.949717 6.655140 7.500149 9.294537 11.201780 46 H 5.631639 5.100263 4.219346 5.944357 9.440620 47 H 9.706814 8.492882 8.836170 10.724667 13.291490 48 H 7.932208 7.349023 6.309668 8.009345 11.864020 41 42 43 44 45 41 H 0.000000 42 H 6.041803 0.000000 43 H 10.463838 7.606698 0.000000 44 H 5.539514 4.166574 9.360726 0.000000 45 H 11.637236 9.364780 2.295250 10.334967 0.000000 46 H 8.426136 7.828032 4.765981 7.323318 4.294927 47 H 13.175606 11.237188 4.714643 11.497327 2.454825 48 H 10.460090 10.014916 6.315964 8.904725 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237998103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816831055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1382 815. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3024 2458. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000003451 -0.000002354 2 9 0.000000373 -0.000002245 -0.000000370 3 9 -0.000000295 0.000002002 0.000000493 4 8 -0.000000193 0.000001576 0.000000733 5 7 0.000000165 -0.000000870 0.000003175 6 7 0.000000174 -0.000000302 -0.000001567 7 7 -0.000000092 0.000000401 0.000004034 8 7 0.000000283 -0.000000797 0.000005759 9 7 -0.000000470 0.000001902 -0.000000501 10 6 -0.000000038 0.000000122 0.000000143 11 6 0.000000009 -0.000000353 -0.000001824 12 6 0.000000310 -0.000001271 0.000001526 13 6 -0.000000129 0.000000721 0.000000031 14 6 -0.000000258 0.000001125 -0.000003138 15 6 0.000000115 -0.000001304 -0.000001719 16 6 0.000000037 -0.000000600 0.000000090 17 6 -0.000000347 0.000002414 0.000000697 18 6 0.000000214 -0.000001552 -0.000001858 19 6 0.000000119 -0.000000143 0.000000122 20 6 -0.000000531 0.000002845 0.000000708 21 6 0.000000462 -0.000001576 0.000004179 22 6 0.000000547 -0.000003253 -0.000002201 23 6 -0.000000315 0.000001632 0.000000216 24 6 0.000000127 -0.000000804 -0.000001539 25 6 0.000000023 0.000000626 0.000005681 26 6 0.000000219 -0.000001735 -0.000002079 27 6 -0.000000173 0.000000880 -0.000000841 28 6 0.000000050 -0.000001182 -0.000001557 29 6 -0.000000473 0.000001577 -0.000000579 30 6 -0.000000232 0.000000621 -0.000001053 31 6 0.000000111 0.000001443 -0.000000949 32 1 0.000000197 -0.000001359 -0.000002156 33 1 0.000000309 -0.000001490 0.000001640 34 1 0.000000449 -0.000002576 0.000001094 35 1 -0.000000425 0.000002179 -0.000002726 36 1 -0.000000356 0.000001747 -0.000003037 37 1 -0.000000213 0.000000706 -0.000004442 38 1 -0.000000318 0.000001829 0.000001909 39 1 -0.000000599 0.000003332 0.000000778 40 1 0.000000176 -0.000001159 -0.000000184 41 1 -0.000000714 0.000004201 0.000000950 42 1 0.000000580 -0.000002796 0.000003742 43 1 0.000000708 -0.000004364 -0.000002321 44 1 -0.000000163 0.000001626 0.000006551 45 1 0.000000502 -0.000003075 -0.000002624 46 1 -0.000000267 0.000001644 -0.000000452 47 1 0.000000328 -0.000001834 -0.000002149 48 1 -0.000000488 0.000002941 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000053 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 101 DE= -4.82D-11 DEPred=-9.62D-12 R= 5.01D+00 Trust test= 5.01D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 Eigenvalues --- 0.00171 0.00306 0.00342 0.00444 0.00637 Eigenvalues --- 0.00890 0.00987 0.01133 0.01467 0.01512 Eigenvalues --- 0.01754 0.01878 0.01964 0.02091 0.02103 Eigenvalues --- 0.02147 0.02162 0.02179 0.02197 0.02207 Eigenvalues --- 0.02212 0.02219 0.02231 0.02250 0.02258 Eigenvalues --- 0.02274 0.02286 0.02294 0.02317 0.02474 Eigenvalues --- 0.02516 0.02704 0.02907 0.03462 0.03961 Eigenvalues --- 0.04966 0.05234 0.05280 0.05573 0.05609 Eigenvalues --- 0.05701 0.06023 0.06374 0.06544 0.06990 Eigenvalues --- 0.07742 0.08326 0.08455 0.09318 0.12269 Eigenvalues --- 0.14598 0.15307 0.15470 0.15938 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16020 0.16111 0.16177 0.16463 0.17097 Eigenvalues --- 0.17622 0.19371 0.20525 0.21988 0.22237 Eigenvalues --- 0.22882 0.23087 0.23355 0.23963 0.24054 Eigenvalues --- 0.24263 0.24763 0.24850 0.25029 0.25229 Eigenvalues --- 0.25357 0.25861 0.26285 0.26663 0.27484 Eigenvalues --- 0.28673 0.29191 0.29710 0.30659 0.32058 Eigenvalues --- 0.32446 0.32748 0.33976 0.34518 0.34523 Eigenvalues --- 0.34573 0.34672 0.34797 0.35046 0.35224 Eigenvalues --- 0.35447 0.35489 0.35565 0.35638 0.35654 Eigenvalues --- 0.35733 0.35813 0.36046 0.36065 0.36204 Eigenvalues --- 0.36872 0.40685 0.41484 0.42236 0.42651 Eigenvalues --- 0.42877 0.43566 0.44411 0.46004 0.46207 Eigenvalues --- 0.46628 0.46858 0.47586 0.47821 0.47945 Eigenvalues --- 0.48049 0.49242 0.49919 0.50617 0.51992 Eigenvalues --- 0.52554 0.53565 0.55401 0.56406 0.61099 Eigenvalues --- 0.64149 0.66013 1.29048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.77678020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70882117D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11332 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 0.00000 0.00000 -0.00002 -0.00002 -2.84320 D6 -0.75743 -0.00000 0.00000 -0.00003 -0.00003 -0.75745 D7 1.35576 -0.00000 0.00000 -0.00002 -0.00002 1.35573 D8 3.03744 0.00000 0.00000 0.00001 0.00001 3.03745 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00002 0.00002 -1.02792 D11 1.05841 0.00000 0.00000 0.00002 0.00002 1.05843 D12 3.12153 0.00000 0.00000 0.00002 0.00002 3.12155 D13 1.97337 0.00000 0.00000 0.00003 0.00003 1.97341 D14 -2.22346 0.00000 0.00000 0.00003 0.00003 -2.22342 D15 -0.16033 0.00000 0.00000 0.00003 0.00003 -0.16030 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00001 -0.00001 -3.02903 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00001 0.00001 -0.92117 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25052 D32 -2.98703 -0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99198 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82029 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93665 0.00000 0.00000 0.00001 0.00001 -2.93664 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23016 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00001 0.00001 -2.99823 D43 1.20080 -0.00000 0.00000 0.00001 0.00001 1.20081 D44 -0.90640 -0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88803 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97218 0.00000 0.00000 0.00001 0.00001 -2.97217 D47 1.20381 0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07155 0.00000 0.00000 0.00001 0.00001 -3.07154 D49 0.06359 0.00000 0.00000 0.00002 0.00002 0.06360 D50 1.14876 0.00000 0.00000 0.00002 0.00002 1.14878 D51 -1.99928 0.00000 0.00000 0.00002 0.00002 -1.99926 D52 -0.96993 0.00000 0.00000 0.00002 0.00002 -0.96992 D53 2.16521 0.00000 0.00000 0.00002 0.00002 2.16523 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22227 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17095 D66 0.95996 0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10475 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02618 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 -0.00000 0.00000 0.00002 0.00002 -2.92630 D90 0.21690 0.00000 0.00000 0.00002 0.00002 0.21692 D91 0.22995 0.00000 0.00000 0.00002 0.00002 0.22997 D92 -2.91002 0.00000 0.00000 0.00002 0.00002 -2.91000 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.289824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763206 -1.701279 2.596188 2 9 0 -3.549680 -0.999913 1.766500 3 9 0 -6.991861 -0.956893 -1.398998 4 8 0 -0.814835 0.236512 -1.265630 5 7 0 -2.119230 2.019135 0.700680 6 7 0 1.555785 -1.052672 0.249848 7 7 0 -1.848986 2.725755 -0.421604 8 7 0 -3.658794 3.572166 0.623509 9 7 0 8.633202 0.990257 -1.670471 10 6 0 -1.514159 -0.222356 -0.134575 11 6 0 -0.878711 -1.580833 0.288834 12 6 0 -1.367220 0.817528 1.004040 13 6 0 -2.998766 -0.433026 -0.467697 14 6 0 -0.818962 -2.561856 -0.886529 15 6 0 0.489511 -1.408372 0.897816 16 6 0 -3.943042 -0.806141 0.487325 17 6 0 -3.470921 -0.247457 -1.767017 18 6 0 2.659041 -0.984256 1.074817 19 6 0 -5.286134 -0.988465 0.208141 20 6 0 -4.810078 -0.419768 -2.100280 21 6 0 -3.203808 2.529780 1.300536 22 6 0 2.417606 -1.300356 2.383218 23 6 0 -5.695395 -0.787368 -1.100665 24 6 0 3.954096 -0.573983 0.498420 25 6 0 -2.799315 3.644586 -0.421988 26 6 0 5.152281 -0.726601 1.207331 27 6 0 3.990543 -0.017003 -0.785806 28 6 0 6.357719 -0.323918 0.655578 29 6 0 5.190582 0.387181 -1.349134 30 6 0 6.379789 0.236094 -0.627248 31 6 0 7.625993 0.652893 -1.204312 32 1 0 -1.530190 -1.997613 1.061701 33 1 0 -0.313074 1.081627 1.107563 34 1 0 -1.735256 0.429390 1.952622 35 1 0 -0.160351 -2.178890 -1.666819 36 1 0 -1.815122 -2.714657 -1.308442 37 1 0 -0.436402 -3.527065 -0.546649 38 1 0 -1.012773 1.183305 -1.366106 39 1 0 -2.758127 0.033399 -2.532447 40 1 0 -5.983031 -1.274964 0.985270 41 1 0 -5.163981 -0.273279 -3.113409 42 1 0 -3.613139 2.120681 2.212779 43 1 0 3.102522 -1.307180 3.218081 44 1 0 -2.866950 4.390542 -1.200617 45 1 0 5.152784 -1.174236 2.194875 46 1 0 3.064265 0.097169 -1.336132 47 1 0 7.280719 -0.446876 1.210489 48 1 0 5.210247 0.820090 -2.342815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755380 4.676626 0.000000 4 O 4.599879 4.266373 6.292666 0.000000 5 N 5.073742 3.506680 6.083414 2.957290 0.000000 6 N 2.560114 5.326235 8.705751 3.094917 4.810923 7 N 5.960642 4.643357 6.400496 2.824567 1.353464 8 N 7.159244 4.714048 5.975972 4.773210 2.188177 9 N 9.348026 12.813905 15.748259 9.486698 11.058741 10 C 3.851060 2.891716 5.669526 1.406734 2.467396 11 C 2.834481 3.107255 6.372494 2.392318 3.829918 12 C 3.663064 2.940675 6.368653 2.407096 1.449622 13 C 5.014807 2.369915 4.133590 2.419615 2.855133 14 C 3.920863 4.115221 6.398689 2.823934 5.019503 15 C 1.745041 4.151688 7.839013 3.014542 4.311867 16 C 5.234247 1.352246 3.588348 3.734388 3.369569 17 C 6.251319 3.613604 3.610506 2.745980 3.613037 18 C 2.534341 6.247150 9.962952 4.363002 5.656165 19 C 6.542582 2.333214 2.343799 4.864677 4.395171 20 C 7.400039 4.108181 2.353821 4.133922 4.586315 21 C 5.942876 3.577078 5.813236 4.189448 1.340483 22 C 1.715557 6.006589 10.146980 5.111236 5.867949 23 C 7.497698 3.587464 1.341106 4.989530 4.889812 24 C 3.981609 7.622080 11.115790 5.148930 6.606849 25 C 7.097832 5.188824 6.301237 4.032971 2.089256 26 C 4.705624 8.724189 12.422808 6.530666 7.789135 27 C 4.968941 8.020931 11.039592 4.835924 6.609449 28 C 6.079611 9.992380 13.521583 7.446519 8.794918 29 C 6.287201 9.382078 12.256465 6.007887 7.765202 30 C 6.759434 10.288444 13.446926 7.222890 8.784984 31 C 8.190469 11.681317 14.707514 8.451314 10.023222 32 H 2.775271 2.360187 6.080130 3.304470 4.075729 33 H 3.334509 3.904180 7.419205 2.568663 2.075252 34 H 3.346078 2.317257 6.386472 3.352838 2.059632 35 H 4.387972 4.966408 6.945108 2.534457 5.202467 36 H 4.787572 3.924832 5.467775 3.116377 5.151489 37 H 3.827529 4.629217 7.092695 3.850281 5.928581 38 H 5.212936 4.584272 6.350670 0.972467 2.488867 39 H 6.458467 4.491685 4.493315 2.328619 3.847655 40 H 6.948994 2.570442 2.608378 5.836212 5.085375 41 H 8.352857 5.191096 2.597629 4.752814 5.391934 42 H 5.822952 3.152983 5.825131 4.845609 2.128031 43 H 2.452441 6.815665 11.105705 6.150800 6.683440 44 H 8.043882 6.190873 6.756426 4.633720 3.130110 45 H 4.439282 8.714745 12.667105 7.041149 8.081610 46 H 4.898207 7.387434 10.111412 3.882242 5.891619 47 H 6.780241 10.858753 14.518129 8.493302 9.731400 48 H 7.108250 9.845567 12.366886 6.148373 8.026319 6 7 8 9 10 6 N 0.000000 7 N 5.130285 0.000000 8 N 6.980013 2.254790 0.000000 9 N 7.612557 10.698032 12.767998 0.000000 10 C 3.203398 2.980915 4.424088 10.334328 0.000000 11 C 2.491434 4.471338 5.864663 10.046187 1.558374 12 C 3.551114 2.430204 3.603352 10.353322 1.548998 13 C 4.652178 3.361848 4.203324 11.780284 1.536037 14 C 3.034536 5.407027 6.926117 10.127955 2.553819 15 C 1.297429 4.929548 6.487638 8.869567 2.546990 16 C 5.509470 4.205415 4.389638 12.885846 2.574303 17 C 5.475755 3.644283 4.509926 12.167623 2.548415 18 C 1.379286 6.027086 7.802545 6.864831 4.411204 19 C 6.842347 5.099607 4.860054 14.184232 3.864217 20 C 6.815268 4.634688 4.967899 13.523856 3.842662 21 C 6.049102 2.199935 1.323611 12.300887 3.533937 22 C 2.314163 6.502339 7.985029 7.766140 4.791674 23 C 7.380642 5.253382 5.111366 14.449682 4.328430 24 C 2.458217 6.738730 8.669619 5.389338 5.515989 25 C 6.440690 1.321883 1.355364 11.802823 4.085031 26 C 3.736025 7.974329 9.821165 4.831787 6.818826 27 C 2.841344 6.461847 8.566251 4.832338 5.546892 28 C 4.873835 8.821045 10.747606 3.509328 7.912086 29 C 4.223941 7.475611 9.609730 3.509785 6.841070 30 C 5.069638 8.599618 10.652085 2.595178 7.922582 31 C 6.470778 9.730603 11.798708 1.159995 9.244067 32 H 3.327951 4.961051 5.978746 10.940141 2.140763 33 H 2.963704 2.720392 4.198920 9.368121 2.164690 34 H 3.990851 3.305023 3.917089 10.997559 2.197737 35 H 2.808398 5.334566 7.110510 9.347197 2.829945 36 H 4.068596 5.512324 6.830498 11.091660 2.771300 37 H 3.275032 6.411614 7.883665 10.194454 3.500352 38 H 3.769402 1.992608 4.082480 9.652707 1.934927 39 H 5.246957 3.539912 4.826399 11.463898 2.713422 40 H 7.577863 5.922447 5.387729 15.027257 4.725765 41 H 7.554747 5.218162 5.569344 13.929855 4.711396 42 H 6.375032 3.227742 2.152829 12.896913 3.924998 43 H 3.356721 7.350463 8.732423 7.730756 5.807829 44 H 7.161914 2.101101 2.150393 12.001509 4.923954 45 H 4.091004 8.430936 10.131211 5.633759 7.126046 46 H 2.472445 5.646757 7.817629 5.649996 4.744239 47 H 5.836496 9.802083 11.669198 3.492062 8.899970 48 H 4.856360 7.560118 9.748481 3.492510 7.154065 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526743 2.528209 0.000000 14 C 1.532140 3.910892 3.075530 0.000000 15 C 1.507526 2.900580 3.870918 2.495299 0.000000 16 C 3.166965 3.088390 1.393893 3.837953 4.492072 17 C 3.567067 3.638476 1.394848 3.628305 4.912646 18 C 3.672787 4.411600 5.890160 4.293274 2.217671 19 C 4.447784 4.387819 2.448943 4.861017 5.831814 20 C 4.744637 4.798018 2.438515 4.689429 6.168595 21 C 4.829778 2.528393 3.456430 6.032869 5.414040 22 C 3.915459 4.551096 6.181995 4.770535 2.436316 23 C 5.075503 5.073320 2.792492 5.193675 6.529367 24 C 4.941022 5.523437 7.021079 5.352738 3.585955 25 C 5.612396 3.475156 4.082743 6.531272 6.171762 26 C 6.160050 6.702951 8.326552 6.588486 4.722502 27 C 5.225902 5.710132 7.008902 5.442220 4.126465 28 C 7.353928 7.816585 9.424302 7.674060 5.972485 29 C 6.587286 6.980501 8.277385 6.710100 5.511158 30 C 7.538319 7.938218 9.403747 7.727726 6.302813 31 C 8.919026 9.261847 10.705482 9.041729 7.719918 32 H 1.093368 2.820444 2.635091 2.149376 2.110274 33 H 2.842351 1.091645 3.462450 4.184172 2.624545 34 H 2.746426 1.088995 2.863243 4.224680 3.072389 35 H 2.167554 4.191484 3.541544 1.090542 2.755607 36 H 2.171109 4.245530 2.704386 1.092563 3.447505 37 H 2.163675 4.706012 4.018087 1.092474 2.726290 38 H 3.224478 2.424256 2.713639 3.780713 3.754863 39 H 3.754674 3.880235 2.130412 3.633836 4.938883 40 H 5.160684 5.067997 3.424297 5.641572 6.474508 41 H 5.625699 5.706018 3.422495 5.392195 7.024268 42 H 4.987972 2.864159 3.752842 6.272104 5.569118 43 H 4.950312 5.421711 7.181561 5.813783 3.495954 44 H 6.467525 4.458265 4.880713 7.254567 7.021158 45 H 6.338553 6.920669 8.607349 6.861653 4.845956 46 H 4.582932 5.062942 6.147815 4.727791 3.726464 47 H 8.289246 8.742321 10.415580 8.629916 6.866057 48 H 7.054461 7.380007 8.513181 7.064678 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630563 6.796715 0.000000 19 C 1.383865 2.783045 7.992306 0.000000 20 C 2.756218 1.390718 8.135578 2.424634 0.000000 21 C 3.512285 4.146598 6.839035 4.231720 4.779695 22 C 6.655562 7.280646 1.367525 8.010983 8.550825 23 C 2.364911 2.384075 8.635281 1.385967 1.384971 24 C 7.900557 7.769794 1.475712 9.254075 9.142635 25 C 4.684435 4.172308 7.311652 5.295893 4.835163 26 C 9.124123 9.134327 2.510017 10.489397 10.501573 27 C 8.073745 7.529232 2.484027 9.380213 8.907356 28 C 10.313414 10.123091 3.780479 11.671381 11.503201 29 C 9.392533 8.694770 3.763652 10.680781 10.061242 30 C 10.435006 9.928211 4.269688 11.759726 11.305445 31 C 11.782741 11.147591 5.704849 13.092445 12.514361 32 H 2.751611 3.851121 4.310073 3.981715 4.821346 33 H 4.138240 4.472323 3.619726 5.461278 5.724289 34 H 2.923687 4.160092 4.698807 4.202649 5.157675 35 H 4.564375 3.834103 4.110072 5.586254 4.990226 36 H 3.375686 3.006499 5.356524 4.162654 3.855293 37 H 4.557308 4.631786 4.321666 5.525767 5.585527 38 H 3.997446 2.872334 4.913110 5.045438 4.186691 39 H 3.350802 1.082976 6.587389 3.865986 2.145374 40 H 2.151581 3.865430 8.647424 1.082440 3.409955 41 H 3.839261 2.163305 8.902045 3.399869 1.083115 42 H 3.413548 4.633258 7.090545 4.060083 5.146748 43 H 7.572848 8.317714 2.212360 8.918008 9.575056 44 H 5.568899 4.711329 8.037576 6.063890 5.265379 45 H 9.262034 9.535397 2.740324 10.627918 10.875486 46 H 7.296801 6.558436 2.673268 8.561106 7.928204 47 H 11.252770 11.158094 4.654792 12.618391 12.535920 48 H 9.717870 8.765493 4.630823 10.952271 10.099652 21 22 23 24 25 21 C 0.000000 22 C 6.887847 0.000000 23 C 4.793458 8.844285 0.000000 24 C 7.842979 2.537890 9.783419 0.000000 25 C 2.091290 7.716080 5.337611 8.015737 0.000000 26 C 8.968663 3.031559 11.090654 1.400534 9.218993 27 C 7.911865 3.763487 9.721625 1.400282 7.722808 28 C 9.999118 4.411650 12.189205 2.421700 10.038000 29 C 9.059650 4.946476 10.951977 2.422021 8.678061 30 C 10.041049 5.207924 12.127722 2.794161 9.793666 31 C 11.273046 6.619128 13.399421 4.229344 10.874250 32 H 4.832735 4.221099 4.846591 5.693980 5.970462 33 H 3.238939 3.841583 6.110547 4.617450 3.884543 34 H 2.644523 4.519258 5.146432 5.957364 4.136240 35 H 6.343453 4.880624 5.735291 4.918604 6.513571 36 H 6.019911 5.791769 4.337526 6.413354 6.495722 37 H 6.910572 4.657008 5.955659 5.393453 7.551919 38 H 3.704673 5.656280 5.087333 5.588766 3.184492 39 H 4.595901 7.261604 3.369154 7.389791 4.182870 40 H 4.722240 8.516197 2.161390 9.973710 6.026474 41 H 5.584114 9.420630 2.144255 9.811985 5.308960 42 H 1.080325 6.935591 4.875597 8.213604 3.150649 43 H 7.626863 1.079885 9.814535 2.942672 8.520667 44 H 3.135549 8.553170 5.900919 8.605806 1.080411 45 H 9.184346 2.744554 11.344304 2.162202 9.659446 46 H 7.222074 4.025520 8.807354 2.146585 6.913855 47 H 10.899261 5.074799 13.184722 3.404353 11.000551 48 H 9.327023 5.884770 11.093235 3.404991 8.707493 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803830 6.149357 8.073742 7.527825 8.391052 33 H 5.757582 4.828349 6.832227 6.066947 6.965552 34 H 7.023527 6.362627 8.230798 7.672718 8.517455 35 H 6.212402 4.762338 7.163776 5.942906 7.048850 36 H 7.669823 6.423101 8.738898 7.661785 8.736562 37 H 6.492489 5.654695 7.606943 6.901323 7.786418 38 H 6.948252 5.177901 7.789935 6.254256 7.489532 39 H 8.782830 6.971216 9.663841 8.044090 9.336615 40 H 11.151017 10.207417 12.381732 11.535242 12.558775 41 H 11.193728 9.449271 12.122598 10.524536 11.819436 42 H 9.270950 8.448501 10.383590 9.653898 10.558220 43 H 2.929454 4.299331 4.257880 5.300029 5.282871 44 H 9.812820 8.162336 10.524548 8.998488 10.153343 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157638 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279938 3.311374 0.000000 34 H 9.881760 2.593479 1.778241 0.000000 35 H 8.298197 3.058454 4.283864 4.731152 0.000000 36 H 10.024265 2.492572 4.743944 4.530557 1.775879 37 H 9.105317 2.474346 4.898130 4.856636 1.774418 38 H 8.656547 4.034874 2.572732 3.479127 3.481582 39 H 10.487024 4.307057 4.508518 4.617241 3.520224 40 H 13.918206 4.511746 6.141408 4.678054 6.461753 41 H 12.964794 5.797353 6.571428 6.157481 5.546196 42 H 11.838455 4.756469 3.632019 2.540589 6.742353 43 H 6.622783 5.156423 4.671936 5.293501 5.938726 44 H 11.138757 6.907498 4.774818 5.187906 7.120425 45 H 4.583627 6.828190 6.012219 7.076397 6.644653 46 H 4.597344 5.589878 4.283366 5.827665 3.960801 47 H 2.675813 8.947572 7.746781 9.088806 8.163841 48 H 2.675813 8.060004 6.517713 8.175783 6.188229 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980100 4.815735 0.000000 39 H 3.152659 4.691557 2.393512 0.000000 40 H 4.970442 6.179307 6.022916 4.948348 0.000000 41 H 4.520297 6.286922 4.733628 2.493933 4.298068 42 H 6.245987 7.042949 4.522056 5.254042 4.318978 43 H 6.830346 5.623617 6.644768 8.319431 9.355948 44 H 7.183441 8.308053 3.708332 4.557445 6.825395 45 H 7.949707 6.655130 7.500179 9.294540 11.201771 46 H 5.631656 5.100296 4.219340 5.944366 9.440616 47 H 9.706810 8.492882 8.836195 10.724676 13.291483 48 H 7.932223 7.349055 6.309664 8.009359 11.864016 41 42 43 44 45 41 H 0.000000 42 H 6.041890 0.000000 43 H 10.463833 7.606639 0.000000 44 H 5.539527 4.166573 9.360744 0.000000 45 H 11.637235 9.364732 2.295257 10.335001 0.000000 46 H 8.426148 7.827969 4.765976 7.323300 4.294927 47 H 13.175613 11.237129 4.714645 11.497358 2.454826 48 H 10.460108 10.014844 6.315960 8.904709 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478157 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242893144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821726243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000003 0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2962. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2962. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3610 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000486 -0.000003425 -0.000002406 2 9 0.000000363 -0.000002288 -0.000000364 3 9 -0.000000626 0.000002019 0.000000354 4 8 -0.000000470 0.000001812 0.000000335 5 7 -0.000000010 -0.000000825 0.000003625 6 7 -0.000000280 -0.000000631 -0.000001394 7 7 0.000000103 0.000000710 0.000004152 8 7 0.000000383 -0.000000854 0.000005333 9 7 -0.000000539 0.000001856 -0.000000513 10 6 -0.000000060 0.000000065 0.000000544 11 6 0.000000110 -0.000000331 -0.000001731 12 6 0.000000217 -0.000001358 0.000001212 13 6 -0.000000199 0.000000593 0.000000327 14 6 -0.000000308 0.000001161 -0.000003060 15 6 0.000000387 -0.000001127 -0.000002015 16 6 0.000000539 -0.000000450 -0.000000123 17 6 -0.000000469 0.000002464 0.000000492 18 6 0.000000272 -0.000001266 -0.000001637 19 6 -0.000000491 -0.000000167 -0.000000400 20 6 -0.000000443 0.000002857 0.000000618 21 6 0.000000551 -0.000001951 0.000004179 22 6 0.000000639 -0.000003399 -0.000002116 23 6 0.000000186 0.000001479 0.000000928 24 6 0.000000127 -0.000000924 -0.000001640 25 6 -0.000000061 0.000000722 0.000005612 26 6 0.000000319 -0.000001629 -0.000002156 27 6 -0.000000211 0.000000872 -0.000000805 28 6 -0.000000010 -0.000001032 -0.000002027 29 6 -0.000000018 0.000001530 -0.000000353 30 6 -0.000000111 0.000000607 -0.000001025 31 6 -0.000000107 0.000001419 -0.000000820 32 1 0.000000260 -0.000001534 -0.000002097 33 1 0.000000290 -0.000001459 0.000001593 34 1 0.000000427 -0.000002506 0.000001044 35 1 -0.000000481 0.000002153 -0.000002640 36 1 -0.000000430 0.000001720 -0.000003080 37 1 -0.000000201 0.000000668 -0.000004467 38 1 -0.000000126 0.000001861 0.000001882 39 1 -0.000000486 0.000003448 0.000000853 40 1 0.000000309 -0.000001180 -0.000000147 41 1 -0.000000742 0.000004244 0.000000965 42 1 0.000000439 -0.000002831 0.000003830 43 1 0.000000748 -0.000004379 -0.000002339 44 1 -0.000000154 0.000001652 0.000006590 45 1 0.000000463 -0.000003105 -0.000002501 46 1 -0.000000331 0.000001650 -0.000000469 47 1 0.000000257 -0.000001830 -0.000002142 48 1 -0.000000515 0.000002918 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006590 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000095 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 102 DE= 5.14D-11 DEPred=-2.29D-11 R=-2.24D+00 Trust test=-2.24D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00180 0.00311 0.00343 0.00521 0.00619 Eigenvalues --- 0.00881 0.00984 0.01180 0.01462 0.01513 Eigenvalues --- 0.01742 0.01878 0.01956 0.02088 0.02103 Eigenvalues --- 0.02146 0.02162 0.02181 0.02197 0.02207 Eigenvalues --- 0.02212 0.02216 0.02233 0.02250 0.02258 Eigenvalues --- 0.02274 0.02285 0.02297 0.02317 0.02477 Eigenvalues --- 0.02517 0.02711 0.02958 0.03411 0.03946 Eigenvalues --- 0.04962 0.05267 0.05275 0.05556 0.05611 Eigenvalues --- 0.05704 0.06024 0.06433 0.06542 0.07082 Eigenvalues --- 0.07700 0.08235 0.08528 0.09326 0.12286 Eigenvalues --- 0.14551 0.15384 0.15460 0.15938 0.15986 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16024 0.16106 0.16174 0.16470 0.17106 Eigenvalues --- 0.17648 0.19333 0.20685 0.21971 0.22205 Eigenvalues --- 0.22889 0.23057 0.23268 0.23918 0.24080 Eigenvalues --- 0.24245 0.24717 0.24849 0.25021 0.25246 Eigenvalues --- 0.25256 0.25846 0.26241 0.26630 0.27448 Eigenvalues --- 0.28649 0.29234 0.29747 0.30545 0.31991 Eigenvalues --- 0.32460 0.32645 0.34056 0.34514 0.34528 Eigenvalues --- 0.34593 0.34670 0.34816 0.35054 0.35224 Eigenvalues --- 0.35461 0.35489 0.35557 0.35640 0.35662 Eigenvalues --- 0.35729 0.35806 0.36056 0.36064 0.36217 Eigenvalues --- 0.37022 0.40550 0.41479 0.42185 0.42604 Eigenvalues --- 0.42972 0.43582 0.44144 0.45967 0.46395 Eigenvalues --- 0.46628 0.46856 0.47597 0.47768 0.47926 Eigenvalues --- 0.48091 0.49325 0.49662 0.50439 0.52075 Eigenvalues --- 0.52534 0.53573 0.55398 0.56417 0.61141 Eigenvalues --- 0.64267 0.66229 1.29082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.32293779D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80013114D-03 Quartic linear search produced a step of -0.85505. Iteration 1 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84320 -0.00000 0.00002 0.00000 0.00002 -2.84318 D6 -0.75745 0.00000 0.00002 0.00000 0.00002 -0.75743 D7 1.35573 -0.00000 0.00002 0.00000 0.00002 1.35575 D8 3.03745 -0.00000 -0.00001 0.00000 -0.00001 3.03744 D9 0.00982 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02792 -0.00000 -0.00002 0.00000 -0.00002 -1.02794 D11 1.05843 -0.00000 -0.00002 0.00000 -0.00002 1.05841 D12 3.12155 -0.00000 -0.00002 0.00000 -0.00002 3.12154 D13 1.97341 -0.00000 -0.00003 0.00000 -0.00003 1.97338 D14 -2.22342 -0.00000 -0.00003 0.00000 -0.00003 -2.22345 D15 -0.16030 -0.00000 -0.00003 0.00000 -0.00003 -0.16032 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00001 -0.00000 0.00001 -3.02902 D19 0.11910 0.00000 0.00001 0.00000 0.00001 0.11911 D20 -0.00637 0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92117 -0.00000 -0.00001 0.00000 -0.00001 -0.92118 D31 1.25052 -0.00000 -0.00001 0.00000 -0.00001 1.25051 D32 -2.98702 0.00000 -0.00001 0.00000 -0.00001 -2.98702 D33 -2.99198 -0.00000 -0.00001 0.00000 -0.00001 -2.99199 D34 -0.82029 -0.00000 -0.00001 0.00000 -0.00001 -0.82030 D35 1.22536 -0.00000 -0.00001 0.00000 -0.00001 1.22535 D36 1.17485 -0.00000 -0.00001 0.00000 -0.00001 1.17484 D37 -2.93664 -0.00000 -0.00001 0.00000 -0.00001 -2.93665 D38 -0.89099 -0.00000 -0.00001 0.00000 -0.00001 -0.89100 D39 1.23016 -0.00000 -0.00001 -0.00000 -0.00001 1.23015 D40 -0.85399 -0.00000 -0.00001 -0.00000 -0.00001 -0.85400 D41 -2.96119 -0.00000 -0.00001 -0.00000 -0.00001 -2.96120 D42 -2.99823 0.00000 -0.00001 -0.00000 -0.00001 -2.99824 D43 1.20081 0.00000 -0.00001 -0.00000 -0.00001 1.20080 D44 -0.90639 -0.00000 -0.00001 -0.00000 -0.00001 -0.90640 D45 -0.88803 0.00000 -0.00001 -0.00000 -0.00001 -0.88803 D46 -2.97217 0.00000 -0.00001 -0.00000 -0.00001 -2.97218 D47 1.20381 -0.00000 -0.00001 -0.00000 -0.00001 1.20381 D48 -3.07154 -0.00000 -0.00001 -0.00000 -0.00001 -3.07155 D49 0.06360 -0.00000 -0.00002 -0.00000 -0.00002 0.06359 D50 1.14878 -0.00000 -0.00001 0.00000 -0.00001 1.14876 D51 -1.99926 -0.00000 -0.00002 -0.00000 -0.00002 -1.99928 D52 -0.96992 -0.00000 -0.00001 -0.00000 -0.00001 -0.96993 D53 2.16523 -0.00000 -0.00002 -0.00000 -0.00002 2.16521 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00001 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00001 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00001 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00001 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00001 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00001 1.02059 D60 -3.12414 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 -0.00001 -0.00000 -0.00001 1.92999 D64 -1.22227 -0.00000 -0.00001 -0.00000 -0.00001 -1.22227 D65 -2.17095 -0.00000 -0.00001 -0.00000 -0.00001 -2.17096 D66 0.95997 -0.00000 -0.00001 -0.00000 -0.00001 0.95996 D67 -0.10475 -0.00000 -0.00001 -0.00000 -0.00001 -0.10475 D68 3.02618 -0.00000 -0.00001 -0.00000 -0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92630 0.00000 -0.00001 -0.00002 -0.00003 -2.92633 D90 0.21692 -0.00000 -0.00001 -0.00002 -0.00003 0.21689 D91 0.22997 -0.00000 -0.00002 -0.00002 -0.00003 0.22993 D92 -2.91000 -0.00000 -0.00002 -0.00002 -0.00003 -2.91003 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.612406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701268 2.596193 2 9 0 -3.549683 -0.999959 1.766490 3 9 0 -6.991856 -0.956889 -1.399015 4 8 0 -0.814833 0.236525 -1.265613 5 7 0 -2.119240 2.019134 0.700695 6 7 0 1.555787 -1.052670 0.249851 7 7 0 -1.848969 2.725769 -0.421574 8 7 0 -3.658814 3.572154 0.623493 9 7 0 8.633204 0.990236 -1.670495 10 6 0 -1.514161 -0.222353 -0.134563 11 6 0 -0.878709 -1.580830 0.288842 12 6 0 -1.367234 0.817526 1.004058 13 6 0 -2.998766 -0.433026 -0.467694 14 6 0 -0.818961 -2.561849 -0.886525 15 6 0 0.489515 -1.408366 0.897821 16 6 0 -3.943042 -0.806164 0.487318 17 6 0 -3.470919 -0.247430 -1.767012 18 6 0 2.659046 -0.984252 1.074818 19 6 0 -5.286133 -0.988488 0.208127 20 6 0 -4.810074 -0.419740 -2.100280 21 6 0 -3.203841 2.529764 1.300523 22 6 0 2.417612 -1.300349 2.383220 23 6 0 -5.695391 -0.787366 -1.100675 24 6 0 3.954100 -0.573984 0.498416 25 6 0 -2.799305 3.644592 -0.421977 26 6 0 5.152282 -0.726567 1.207340 27 6 0 3.990550 -0.017043 -0.785826 28 6 0 6.357719 -0.323890 0.655581 29 6 0 5.190589 0.387136 -1.349159 30 6 0 6.379792 0.236082 -0.627261 31 6 0 7.625997 0.652877 -1.204331 32 1 0 -1.530184 -1.997614 1.061709 33 1 0 -0.313090 1.081625 1.107594 34 1 0 -1.735282 0.429383 1.952634 35 1 0 -0.160358 -2.178876 -1.666817 36 1 0 -1.815123 -2.714655 -1.308432 37 1 0 -0.436392 -3.527057 -0.546650 38 1 0 -1.012758 1.183322 -1.366074 39 1 0 -2.758124 0.033446 -2.532433 40 1 0 -5.983030 -1.275006 0.985249 41 1 0 -5.163976 -0.273231 -3.113407 42 1 0 -3.613196 2.120654 2.212750 43 1 0 3.102529 -1.307174 3.218082 44 1 0 -2.866922 4.390556 -1.200600 45 1 0 5.152784 -1.174169 2.194898 46 1 0 3.064275 0.097103 -1.336163 47 1 0 7.280716 -0.446821 1.210504 48 1 0 5.210255 0.820014 -2.342853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755390 4.676627 0.000000 4 O 4.599871 4.266373 6.292666 0.000000 5 N 5.073740 3.506709 6.083411 2.957286 0.000000 6 N 2.560113 5.326237 8.705753 3.094915 4.810932 7 N 5.960626 4.643393 6.400519 2.824566 1.353465 8 N 7.159248 4.714082 5.975947 4.773193 2.188177 9 N 9.348028 12.813917 15.748254 9.486697 11.058763 10 C 3.851057 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107242 6.372498 2.392318 3.829919 12 C 3.663061 2.940686 6.368648 2.407097 1.449622 13 C 5.014809 2.369915 4.133590 2.419614 2.855134 14 C 3.920866 4.115195 6.398686 2.823937 5.019502 15 C 1.745041 4.151686 7.839018 3.014538 4.311870 16 C 5.234251 1.352246 3.588348 3.734388 3.369584 17 C 6.251324 3.613604 3.610506 2.745979 3.613021 18 C 2.534341 6.247156 9.962957 4.362998 5.656174 19 C 6.542590 2.333214 2.343800 4.864677 4.395182 20 C 7.400046 4.108181 2.353821 4.133921 4.586301 21 C 5.942886 3.577105 5.813202 4.189434 1.340483 22 C 1.715558 6.006596 10.146988 5.111230 5.867954 23 C 7.497706 3.587464 1.341106 4.989529 4.889809 24 C 3.981610 7.622088 11.115791 5.148927 6.606863 25 C 7.097823 5.188864 6.301247 4.032961 2.089257 26 C 4.705624 8.724195 12.422810 6.530659 7.789133 27 C 4.968943 8.020944 11.039590 4.835928 6.609486 28 C 6.079611 9.992387 13.521584 7.446514 8.794921 29 C 6.287202 9.382092 12.256462 6.007892 7.765238 30 C 6.759436 10.288456 13.446924 7.222890 8.785004 31 C 8.190471 11.681329 14.707511 8.451315 10.023244 32 H 2.775270 2.360171 6.080142 3.304471 4.075731 33 H 3.334494 3.904186 7.419201 2.568668 2.075251 34 H 3.346089 2.317265 6.386460 3.352839 2.059632 35 H 4.387978 4.966384 6.945095 2.534456 5.202464 36 H 4.787573 3.924797 5.467771 3.116388 5.151489 37 H 3.827534 4.629192 7.092700 3.850282 5.928582 38 H 5.212916 4.584284 6.350686 0.972467 2.488859 39 H 6.458471 4.491685 4.493316 2.328616 3.847629 40 H 6.949000 2.570441 2.608380 5.836211 5.085391 41 H 8.352866 5.191096 2.597628 4.752813 5.391913 42 H 5.822977 3.152999 5.825072 4.845594 2.128032 43 H 2.452440 6.815674 11.105715 6.150793 6.683445 44 H 8.043869 6.190915 6.756450 4.633711 3.130111 45 H 4.439282 8.714746 12.667111 7.041140 8.081594 46 H 4.898210 7.387451 10.111410 3.882254 5.891674 47 H 6.780240 10.858758 14.518130 8.493294 9.731394 48 H 7.108252 9.845584 12.366881 6.148382 8.026367 6 7 8 9 10 6 N 0.000000 7 N 5.130280 0.000000 8 N 6.980020 2.254789 0.000000 9 N 7.612557 10.698029 12.768022 0.000000 10 C 3.203402 2.980922 4.424079 10.334335 0.000000 11 C 2.491434 4.471340 5.864658 10.046187 1.558374 12 C 3.551129 2.430203 3.603352 10.353349 1.548998 13 C 4.652180 3.361866 4.203311 11.780286 1.536037 14 C 3.034534 5.407032 6.926104 10.127948 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509471 4.205446 4.389647 12.885852 2.574302 17 C 5.475757 3.644288 4.509882 12.167618 2.548415 18 C 1.379286 6.027075 7.802556 6.864832 4.411207 19 C 6.842349 5.099640 4.860057 14.184235 3.864217 20 C 6.815270 4.634698 4.967852 13.523849 3.842662 21 C 6.049116 2.199935 1.323611 12.300924 3.533927 22 C 2.314163 6.502323 7.985041 7.766143 4.791674 23 C 7.380643 5.253405 5.111342 14.449679 4.328429 24 C 2.458217 6.738721 8.669635 5.389339 5.515994 25 C 6.440687 1.321883 1.355364 11.802824 4.085030 26 C 3.736027 7.974302 9.821165 4.831788 6.818826 27 C 2.841341 6.461863 8.566288 4.832338 5.546904 28 C 4.873837 8.821021 10.747610 3.509329 7.912088 29 C 4.223939 7.475626 9.609768 3.509784 6.841081 30 C 5.069638 8.599614 10.652107 2.595178 7.922589 31 C 6.470779 9.730599 11.798732 1.159995 9.244074 32 H 3.327950 4.961058 5.978747 10.940140 2.140765 33 H 2.963722 2.720383 4.198923 9.368155 2.164691 34 H 3.990876 3.305023 3.917091 10.997596 2.197736 35 H 2.808400 5.334565 7.110490 9.347193 2.829942 36 H 4.068596 5.512338 6.830483 11.091657 2.771302 37 H 3.275024 6.411618 7.883656 10.194437 3.500352 38 H 3.769390 1.992604 4.082464 9.652696 1.934929 39 H 5.246960 3.539900 4.826341 11.463889 2.713422 40 H 7.577863 5.922484 5.387746 15.027262 4.725764 41 H 7.554750 5.218164 5.569283 13.929843 4.711396 42 H 6.375057 3.227743 2.152829 12.896967 3.924985 43 H 3.356721 7.350446 8.732439 7.730760 5.807830 44 H 7.161905 2.101102 2.150392 12.001495 4.923955 45 H 4.091009 8.430894 10.131197 5.633759 7.126043 46 H 2.472439 5.646797 7.817682 5.649995 4.744256 47 H 5.836499 9.802048 11.669193 3.492064 8.899970 48 H 4.856356 7.560149 9.748532 3.492509 7.154079 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900586 3.870920 2.495299 0.000000 16 C 3.166960 3.088393 1.393893 3.837936 4.492072 17 C 3.567077 3.638467 1.394848 3.628316 4.912651 18 C 3.672788 4.411614 5.890163 4.293274 2.217671 19 C 4.447782 4.387819 2.448943 4.861004 5.831816 20 C 4.744646 4.798009 2.438514 4.689437 6.168601 21 C 4.829774 2.528393 3.456410 6.032856 5.414048 22 C 3.915460 4.551104 6.181999 4.770536 2.436316 23 C 5.075507 5.073314 2.792492 5.193672 6.529371 24 C 4.941023 5.523457 7.021081 5.352735 3.585955 25 C 5.612395 3.475155 4.082750 6.531269 6.171757 26 C 6.160053 6.702957 8.326552 6.588494 4.722504 27 C 5.225899 5.710170 7.008908 5.442203 4.126463 28 C 7.353930 7.816596 9.424302 7.674066 5.972487 29 C 6.587284 6.980538 8.277390 6.710084 5.511157 30 C 7.538319 7.938243 9.403750 7.727722 6.302814 31 C 8.919026 9.261873 10.705484 9.041724 7.719919 32 H 1.093368 2.820441 2.635098 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184175 2.624545 34 H 2.746430 1.088995 2.863237 4.224682 3.072405 35 H 2.167554 4.191486 3.541532 1.090542 2.755611 36 H 2.171109 4.245529 2.704382 1.092563 3.447506 37 H 2.163675 4.706014 4.018087 1.092474 2.726289 38 H 3.224477 2.424249 2.713650 3.780718 3.754849 39 H 3.754688 3.880222 2.130412 3.633858 4.938889 40 H 5.160678 5.067999 3.424296 5.641552 6.474509 41 H 5.625711 5.706007 3.422494 5.392211 7.024275 42 H 4.987968 2.864162 3.752810 6.272088 5.569134 43 H 4.950312 5.421719 7.181565 5.813784 3.495954 44 H 6.467525 4.458265 4.880725 7.254566 7.021150 45 H 6.338559 6.920664 8.607349 6.861673 4.845961 46 H 4.582927 5.062995 6.147823 4.727760 3.726461 47 H 8.289250 8.742325 10.415579 8.629927 6.866059 48 H 7.054456 7.380054 8.513187 7.064654 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796717 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512284 4.146553 6.839056 4.231710 4.779647 22 C 6.655567 7.280649 1.367525 8.010991 8.550830 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900562 7.769794 1.475712 9.254080 9.142634 25 C 4.684462 4.172291 7.311647 5.295921 4.835151 26 C 9.124126 9.134326 2.510018 10.489401 10.501572 27 C 8.073753 7.529231 2.484027 9.380218 8.907353 28 C 10.313417 10.123089 3.780479 11.671384 11.503198 29 C 9.392541 8.694768 3.763652 10.680786 10.061237 30 C 10.435012 9.928209 4.269689 11.759730 11.305441 31 C 11.782747 11.147587 5.704850 13.092449 12.514355 32 H 2.751610 3.851137 4.310072 3.981719 4.821363 33 H 4.138241 4.472318 3.619739 5.461279 5.724283 34 H 2.923684 4.160080 4.698834 4.202643 5.157661 35 H 4.564355 3.834102 4.110076 5.586234 4.990222 36 H 3.375662 3.006519 5.356525 4.162633 3.855307 37 H 4.557295 4.631802 4.321661 5.525758 5.585542 38 H 3.997459 2.872344 4.913091 5.045454 4.186703 39 H 3.350802 1.082976 6.587389 3.865986 2.145374 40 H 2.151581 3.865431 8.647429 1.082440 3.409956 41 H 3.839261 2.163305 8.902047 3.399868 1.083115 42 H 3.413528 4.633202 7.090581 4.060049 5.146683 43 H 7.572856 8.317718 2.212360 8.918017 9.575061 44 H 5.568932 4.711321 8.037562 6.063927 5.265379 45 H 9.262035 9.535398 2.740325 10.627922 10.875489 46 H 7.296811 6.558436 2.673269 8.561112 7.928201 47 H 11.252772 11.158092 4.654791 12.618394 12.535918 48 H 9.717879 8.765490 4.630823 10.952276 10.099645 21 22 23 24 25 21 C 0.000000 22 C 6.887868 0.000000 23 C 4.793425 8.844292 0.000000 24 C 7.843006 2.537891 9.783420 0.000000 25 C 2.091291 7.716074 5.337621 8.015733 0.000000 26 C 8.968676 3.031557 11.090655 1.400533 9.218971 27 C 7.911911 3.763491 9.721625 1.400282 7.722829 28 C 9.999136 4.411650 12.189205 2.421701 10.037981 29 C 9.059698 4.946479 10.951975 2.422021 8.678081 30 C 10.041083 5.207926 12.127721 2.794161 9.793666 31 C 11.273082 6.619130 13.399419 4.229345 10.874251 32 H 4.832733 4.221098 4.846602 5.693979 5.970467 33 H 3.238945 3.841583 6.110544 4.617473 3.884540 34 H 2.644525 4.519282 5.146420 5.957396 4.136241 35 H 6.343437 4.880629 5.735278 4.918605 6.513559 36 H 6.019893 5.791770 4.337521 6.413354 6.495725 37 H 6.910565 4.657006 5.955663 5.393443 7.551917 38 H 3.704658 5.656259 5.087348 5.588750 3.184481 39 H 4.595848 7.261605 3.369154 7.389788 4.182833 40 H 4.722242 8.516205 2.161390 9.973715 6.026511 41 H 5.584057 9.420635 2.144255 9.811984 5.308936 42 H 1.080325 6.935630 4.875541 8.213646 3.150650 43 H 7.626888 1.079885 9.814543 2.942674 8.520661 44 H 3.135550 8.553156 5.900941 8.605792 1.080411 45 H 9.184346 2.744549 11.344308 2.162202 9.659410 46 H 7.222134 4.025525 8.807354 2.146585 6.913897 47 H 10.899271 5.074796 13.184722 3.404352 11.000522 48 H 9.327081 5.884774 11.093232 3.404991 8.707529 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803831 6.149354 8.073743 7.527823 8.391052 33 H 5.757586 4.828399 6.832239 6.066996 6.965583 34 H 7.023547 6.362673 8.230822 7.672764 8.517491 35 H 6.212416 4.762321 7.163787 5.942891 7.048849 36 H 7.669832 6.423088 8.738905 7.661773 8.736560 37 H 6.492495 5.654663 7.606944 6.901293 7.786404 38 H 6.948226 5.177900 7.789911 6.254255 7.489520 39 H 8.782827 6.971211 9.663836 8.044083 9.336609 40 H 11.151021 10.207423 12.381736 11.535248 12.558780 41 H 11.193728 9.449265 12.122595 10.524527 11.819429 42 H 9.270982 8.448560 10.383628 9.653958 10.558271 43 H 2.929450 4.299338 4.257878 5.300035 5.282874 44 H 9.812785 8.162346 10.524515 8.998496 10.153330 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279971 3.311365 0.000000 34 H 9.881797 2.593477 1.778241 0.000000 35 H 8.298195 3.058454 4.283872 4.731155 0.000000 36 H 10.024263 2.492570 4.743947 4.530552 1.775879 37 H 9.105301 2.474348 4.898130 4.856640 1.774418 38 H 8.656536 4.034875 2.572725 3.479121 3.481582 39 H 10.487017 4.307076 4.508511 4.617228 3.520235 40 H 13.918211 4.511745 6.141408 4.678049 6.461729 41 H 12.964785 5.797373 6.571421 6.157465 5.546197 42 H 11.838508 4.756465 3.632031 2.540594 6.742336 43 H 6.622786 5.156422 4.671935 5.293525 5.938732 44 H 11.138744 6.907505 4.774813 5.187907 7.120414 45 H 4.583627 6.828195 6.012206 7.076406 6.644679 46 H 4.597344 5.589873 4.283436 5.827721 3.960766 47 H 2.675814 8.947574 7.746783 9.088824 8.163858 48 H 2.675813 8.060000 6.517774 8.175835 6.188203 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815737 0.000000 39 H 3.152696 4.691583 2.393515 0.000000 40 H 4.970414 6.179291 6.022932 4.948349 0.000000 41 H 4.520321 6.286945 4.733638 2.493933 4.298068 42 H 6.245959 7.042940 4.522041 5.253984 4.318956 43 H 6.830346 5.623616 6.644745 8.319432 9.355958 44 H 7.183449 8.308052 3.708323 4.557415 6.825442 45 H 7.949726 6.655153 7.500146 9.294539 11.201775 46 H 5.631631 5.100248 4.219355 5.944362 9.440623 47 H 9.706822 8.492892 8.836166 10.724670 13.291486 48 H 7.932203 7.349014 6.309674 8.009351 11.864022 41 42 43 44 45 41 H 0.000000 42 H 6.041817 0.000000 43 H 10.463837 7.606685 0.000000 44 H 5.539512 4.166573 9.360728 0.000000 45 H 11.637239 9.364752 2.295243 10.334953 0.000000 46 H 8.426141 7.828036 4.765984 7.323334 4.294927 47 H 13.175610 11.237159 4.714640 11.497313 2.454825 48 H 10.460096 10.014912 6.315967 8.904735 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9239153834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817986891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1296 819. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1296 819. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000588 -0.000003512 -0.000002322 2 9 0.000000392 -0.000002283 -0.000000424 3 9 -0.000000361 0.000002007 0.000000464 4 8 -0.000000227 0.000001697 0.000000611 5 7 0.000000185 -0.000000994 0.000003153 6 7 0.000000040 -0.000000392 -0.000001631 7 7 0.000000096 0.000000633 0.000004168 8 7 0.000000213 -0.000000720 0.000005605 9 7 -0.000000243 0.000001956 -0.000000619 10 6 -0.000000023 0.000000152 0.000000169 11 6 0.000000017 -0.000000404 -0.000001725 12 6 0.000000306 -0.000001285 0.000001559 13 6 -0.000000135 0.000000731 0.000000240 14 6 -0.000000249 0.000001167 -0.000003057 15 6 0.000000145 -0.000001239 -0.000001859 16 6 0.000000062 -0.000000514 -0.000000015 17 6 -0.000000350 0.000002332 0.000000621 18 6 0.000000195 -0.000001592 -0.000001794 19 6 0.000000064 -0.000000179 0.000000037 20 6 -0.000000525 0.000002884 0.000000670 21 6 0.000000417 -0.000001613 0.000004242 22 6 0.000000515 -0.000003176 -0.000002114 23 6 -0.000000247 0.000001567 0.000000421 24 6 0.000000080 -0.000000783 -0.000001563 25 6 -0.000000064 0.000000541 0.000005637 26 6 0.000000324 -0.000001783 -0.000002024 27 6 -0.000000155 0.000000924 -0.000000849 28 6 0.000000214 -0.000001006 -0.000001923 29 6 -0.000000159 0.000001604 -0.000000507 30 6 -0.000000046 0.000000622 -0.000001062 31 6 -0.000000582 0.000001244 -0.000000628 32 1 0.000000192 -0.000001393 -0.000002202 33 1 0.000000272 -0.000001453 0.000001653 34 1 0.000000463 -0.000002590 0.000001051 35 1 -0.000000432 0.000002163 -0.000002711 36 1 -0.000000376 0.000001754 -0.000003046 37 1 -0.000000229 0.000000696 -0.000004428 38 1 -0.000000297 0.000001799 0.000001849 39 1 -0.000000573 0.000003400 0.000000797 40 1 0.000000198 -0.000001173 -0.000000195 41 1 -0.000000724 0.000004229 0.000000939 42 1 0.000000541 -0.000002883 0.000003755 43 1 0.000000705 -0.000004366 -0.000002314 44 1 -0.000000120 0.000001614 0.000006587 45 1 0.000000483 -0.000003101 -0.000002620 46 1 -0.000000305 0.000001662 -0.000000447 47 1 0.000000240 -0.000001864 -0.000002173 48 1 -0.000000524 0.000002918 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006587 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000048 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 103 DE= -3.18D-12 DEPred=-3.61D-11 R= 8.81D-02 Trust test= 8.81D-02 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00183 0.00316 0.00366 0.00496 0.00620 Eigenvalues --- 0.00887 0.00978 0.01177 0.01470 0.01510 Eigenvalues --- 0.01757 0.01879 0.01959 0.02089 0.02103 Eigenvalues --- 0.02146 0.02161 0.02179 0.02197 0.02206 Eigenvalues --- 0.02211 0.02216 0.02231 0.02249 0.02257 Eigenvalues --- 0.02275 0.02285 0.02295 0.02318 0.02477 Eigenvalues --- 0.02518 0.02706 0.02936 0.03442 0.03953 Eigenvalues --- 0.04963 0.05254 0.05302 0.05571 0.05611 Eigenvalues --- 0.05701 0.06041 0.06456 0.06549 0.07007 Eigenvalues --- 0.07696 0.08314 0.08513 0.09326 0.12296 Eigenvalues --- 0.14685 0.15298 0.15429 0.15926 0.15986 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16023 0.16093 0.16172 0.16471 0.17101 Eigenvalues --- 0.17571 0.19430 0.20719 0.21979 0.22230 Eigenvalues --- 0.22872 0.23122 0.23317 0.23927 0.24073 Eigenvalues --- 0.24263 0.24761 0.24850 0.25023 0.25221 Eigenvalues --- 0.25356 0.25875 0.26230 0.26635 0.27484 Eigenvalues --- 0.28746 0.29231 0.29819 0.30718 0.32084 Eigenvalues --- 0.32603 0.32674 0.34034 0.34518 0.34527 Eigenvalues --- 0.34594 0.34670 0.34859 0.35058 0.35237 Eigenvalues --- 0.35458 0.35490 0.35564 0.35638 0.35657 Eigenvalues --- 0.35740 0.35804 0.36055 0.36069 0.36201 Eigenvalues --- 0.36953 0.40566 0.41506 0.42206 0.42636 Eigenvalues --- 0.42928 0.43570 0.44272 0.45983 0.46468 Eigenvalues --- 0.46604 0.46836 0.47580 0.47805 0.47940 Eigenvalues --- 0.48027 0.49354 0.49920 0.50401 0.52010 Eigenvalues --- 0.52493 0.53581 0.55373 0.56402 0.61281 Eigenvalues --- 0.64198 0.66121 1.28856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.78869932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82984128D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 0.00000 -0.00000 -0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00000 -0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 0.00000 -0.00001 -0.00001 1.97337 D14 -2.22345 -0.00000 0.00000 -0.00001 -0.00001 -2.22346 D15 -0.16032 0.00000 0.00000 -0.00001 -0.00001 -0.16033 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 -0.00000 0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 0.00000 0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 0.00000 0.00000 0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17095 D66 0.95996 -0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10474 D68 3.02617 -0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92633 0.00000 0.00000 0.00006 0.00006 -2.92627 D90 0.21689 0.00000 0.00000 0.00006 0.00006 0.21695 D91 0.22993 0.00000 0.00000 0.00006 0.00006 0.22999 D92 -2.91003 0.00000 0.00000 0.00006 0.00006 -2.90997 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.618574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701269 2.596200 2 9 0 -3.549681 -0.999944 1.766496 3 9 0 -6.991855 -0.956897 -1.399009 4 8 0 -0.814831 0.236514 -1.265616 5 7 0 -2.119236 2.019139 0.700680 6 7 0 1.555786 -1.052667 0.249857 7 7 0 -1.848961 2.725768 -0.421592 8 7 0 -3.658815 3.572154 0.623460 9 7 0 8.633200 0.990249 -1.670490 10 6 0 -1.514159 -0.222354 -0.134563 11 6 0 -0.878710 -1.580829 0.288852 12 6 0 -1.367232 0.817532 1.004051 13 6 0 -2.998765 -0.433028 -0.467692 14 6 0 -0.818964 -2.561857 -0.886507 15 6 0 0.489514 -1.408364 0.897829 16 6 0 -3.943041 -0.806158 0.487323 17 6 0 -3.470918 -0.247442 -1.767011 18 6 0 2.659046 -0.984251 1.074821 19 6 0 -5.286132 -0.988484 0.208134 20 6 0 -4.810073 -0.419754 -2.100278 21 6 0 -3.203842 2.529769 1.300498 22 6 0 2.417615 -1.300349 2.383224 23 6 0 -5.695390 -0.787372 -1.100670 24 6 0 3.954099 -0.573981 0.498418 25 6 0 -2.799300 3.644588 -0.422006 26 6 0 5.152289 -0.726629 1.207314 27 6 0 3.990538 -0.016974 -0.785795 28 6 0 6.357726 -0.323949 0.655555 29 6 0 5.190576 0.387208 -1.349127 30 6 0 6.379789 0.236091 -0.627257 31 6 0 7.625992 0.652888 -1.204327 32 1 0 -1.530186 -1.997606 1.061722 33 1 0 -0.313088 1.081631 1.107587 34 1 0 -1.735280 0.429396 1.952629 35 1 0 -0.160358 -2.178893 -1.666802 36 1 0 -1.815126 -2.714662 -1.308415 37 1 0 -0.436400 -3.527064 -0.546625 38 1 0 -1.012755 1.183311 -1.366085 39 1 0 -2.758123 0.033427 -2.532435 40 1 0 -5.983029 -1.274996 0.985258 41 1 0 -5.163975 -0.273253 -3.113406 42 1 0 -3.613201 2.120662 2.212726 43 1 0 3.102534 -1.307172 3.218084 44 1 0 -2.866915 4.390548 -1.200632 45 1 0 5.152798 -1.174287 2.194847 46 1 0 3.064256 0.097221 -1.336109 47 1 0 7.280731 -0.446931 1.210454 48 1 0 5.210235 0.820139 -2.342798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073751 3.506708 6.083412 2.957287 0.000000 6 N 2.560114 5.326234 8.705751 3.094911 4.810927 7 N 5.960636 4.643394 6.400526 2.824568 1.353465 8 N 7.159262 4.714076 5.975938 4.773190 2.188177 9 N 9.348025 12.813912 15.748251 9.486692 11.058749 10 C 3.851063 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107241 6.372496 2.392318 3.829919 12 C 3.663072 2.940685 6.368649 2.407098 1.449622 13 C 5.014814 2.369915 4.133590 2.419615 2.855134 14 C 3.920861 4.115194 6.398683 2.823938 5.019502 15 C 1.745041 4.151685 7.839016 3.014538 4.311870 16 C 5.234255 1.352246 3.588348 3.734388 3.369583 17 C 6.251327 3.613604 3.610506 2.745980 3.613023 18 C 2.534341 6.247155 9.962955 4.362996 5.656175 19 C 6.542592 2.333214 2.343800 4.864678 4.395182 20 C 7.400049 4.108181 2.353821 4.133921 4.586302 21 C 5.942900 3.577098 5.813193 4.189431 1.340483 22 C 1.715558 6.006598 10.146989 5.111232 5.867962 23 C 7.497708 3.587464 1.341106 4.989530 4.889810 24 C 3.981609 7.622085 11.115789 5.148924 6.606859 25 C 7.097835 5.188862 6.301247 4.032959 2.089257 26 C 4.705625 8.724201 12.422809 6.530663 7.789159 27 C 4.968940 8.020931 11.039586 4.835914 6.609441 28 C 6.079611 9.992391 13.521582 7.446516 8.794941 29 C 6.287199 9.382079 12.256458 6.007879 7.765196 30 C 6.759434 10.288451 13.446921 7.222885 8.784993 31 C 8.190469 11.681323 14.707507 8.451309 10.023231 32 H 2.775270 2.360169 6.080140 3.304471 4.075730 33 H 3.334506 3.904184 7.419202 2.568669 2.075251 34 H 3.346100 2.317263 6.386460 3.352840 2.059632 35 H 4.387972 4.966384 6.945095 2.534458 5.202465 36 H 4.787570 3.924795 5.467767 3.116386 5.151487 37 H 3.827525 4.629189 7.092695 3.850283 5.928581 38 H 5.212924 4.584284 6.350686 0.972467 2.488861 39 H 6.458474 4.491684 4.493316 2.328617 3.847631 40 H 6.949003 2.570441 2.608379 5.836212 5.085392 41 H 8.352868 5.191095 2.597629 4.752814 5.391915 42 H 5.822991 3.152988 5.825058 4.845590 2.128032 43 H 2.452441 6.815678 11.105717 6.150796 6.683454 44 H 8.043880 6.190914 6.756452 4.633709 3.130110 45 H 4.439284 8.714759 12.667110 7.041148 8.081645 46 H 4.898205 7.387428 10.111404 3.882227 5.891593 47 H 6.780241 10.858767 14.518129 8.493300 9.731431 48 H 7.108249 9.845564 12.366875 6.148363 8.026301 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612557 10.698012 12.768009 0.000000 10 C 3.203398 2.980923 4.424075 10.334330 0.000000 11 C 2.491434 4.471341 5.864655 10.046188 1.558374 12 C 3.551125 2.430202 3.603351 10.353339 1.548998 13 C 4.652178 3.361870 4.203304 11.780281 1.536037 14 C 3.034536 5.407034 6.926099 10.127955 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509469 4.205449 4.389639 12.885847 2.574302 17 C 5.475754 3.644294 4.509875 12.167615 2.548415 18 C 1.379286 6.027073 7.802558 6.864831 4.411206 19 C 6.842346 5.099644 4.860049 14.184231 3.864217 20 C 6.815267 4.634704 4.967844 13.523846 3.842662 21 C 6.049112 2.199935 1.323611 12.300913 3.533923 22 C 2.314163 6.502329 7.985052 7.766139 4.791677 23 C 7.380641 5.253410 5.111333 14.449675 4.328429 24 C 2.458217 6.738714 8.669633 5.389338 5.515991 25 C 6.440681 1.321883 1.355364 11.802808 4.085028 26 C 3.736022 7.974326 9.821201 4.831787 6.818832 27 C 2.841347 6.461813 8.566239 4.832338 5.546890 28 C 4.873834 8.821039 10.747639 3.509328 7.912092 29 C 4.223943 7.475578 9.609719 3.509784 6.841068 30 C 5.069638 8.599599 10.652097 2.595178 7.922584 31 C 6.470778 9.730582 11.798720 1.159995 9.244069 32 H 3.327951 4.961058 5.978742 10.940141 2.140764 33 H 2.963717 2.720382 4.198925 9.368144 2.164691 34 H 3.990872 3.305023 3.917092 10.997587 2.197736 35 H 2.808401 5.334569 7.110488 9.347199 2.829943 36 H 4.068597 5.512339 6.830475 11.091662 2.771301 37 H 3.275031 6.411620 7.883651 10.194450 3.500352 38 H 3.769386 1.992607 4.082462 9.652687 1.934929 39 H 5.246957 3.539906 4.826335 11.463886 2.713422 40 H 7.577861 5.922488 5.387739 15.027258 4.725764 41 H 7.554747 5.218171 5.569275 13.929841 4.711396 42 H 6.375053 3.227743 2.152829 12.896958 3.924980 43 H 3.356721 7.350452 8.732453 7.730754 5.807834 44 H 7.161898 2.101101 2.150393 12.001476 4.923954 45 H 4.091000 8.430943 10.131262 5.633759 7.126054 46 H 2.472450 5.646707 7.817593 5.649995 4.744231 47 H 5.836494 9.802084 11.669244 3.492062 8.899977 48 H 4.856363 7.560073 9.748452 3.492509 7.154060 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870919 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837935 4.492072 17 C 3.567076 3.638468 1.394848 3.628314 4.912650 18 C 3.672788 4.411615 5.890162 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861001 5.831815 20 C 4.744645 4.798010 2.438515 4.689435 6.168600 21 C 4.829771 2.528393 3.456403 6.032851 5.414048 22 C 3.915460 4.551110 6.182001 4.770533 2.436316 23 C 5.075505 5.073315 2.792492 5.193669 6.529370 24 C 4.941023 5.523453 7.021079 5.352737 3.585955 25 C 5.612394 3.475155 4.082747 6.531267 6.171757 26 C 6.160047 6.702977 8.326555 6.588475 4.722501 27 C 5.225905 5.710136 7.008898 5.442231 4.126466 28 C 7.353926 7.816611 9.424304 7.674052 5.972484 29 C 6.587290 6.980507 8.277380 6.710110 5.511159 30 C 7.538319 7.938235 9.403746 7.727727 6.302813 31 C 8.919026 9.261864 10.705480 9.041730 7.719918 32 H 1.093368 2.820440 2.635096 2.149375 2.110275 33 H 2.842349 1.091645 3.462449 4.184176 2.624547 34 H 2.746429 1.088995 2.863237 4.224680 3.072405 35 H 2.167554 4.191487 3.541534 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447505 37 H 2.163675 4.706013 4.018084 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780719 3.754850 39 H 3.754687 3.880224 2.130412 3.633857 4.938889 40 H 5.160677 5.067999 3.424297 5.641550 6.474508 41 H 5.625710 5.706008 3.422495 5.392209 7.024274 42 H 4.987962 2.864161 3.752799 6.272080 5.569134 43 H 4.950313 5.421727 7.181568 5.813781 3.495954 44 H 6.467523 4.458264 4.880724 7.254565 7.021149 45 H 6.338548 6.920703 8.607355 6.861635 4.845953 46 H 4.582939 5.062932 6.147807 4.727814 3.726467 47 H 8.289243 8.742353 10.415584 8.629902 6.866055 48 H 7.054465 7.380006 8.513174 7.064696 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796716 0.000000 19 C 1.383865 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512275 4.146546 6.839058 4.231701 4.779639 22 C 6.655570 7.280651 1.367525 8.010992 8.550831 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769792 1.475712 9.254077 9.142632 25 C 4.684460 4.172291 7.311647 5.295920 4.835151 26 C 9.124129 9.134327 2.510017 10.489403 10.501571 27 C 8.073743 7.529225 2.484027 9.380210 8.907349 28 C 10.313420 10.123089 3.780479 11.671385 11.503197 29 C 9.392531 8.694762 3.763652 10.680778 10.061233 30 C 10.435008 9.928205 4.269688 11.759727 11.305438 31 C 11.782742 11.147583 5.704848 13.092444 12.514352 32 H 2.751608 3.851135 4.310072 3.981717 4.821361 33 H 4.138241 4.472319 3.619740 5.461279 5.724285 34 H 2.923683 4.160081 4.698834 4.202642 5.157661 35 H 4.564356 3.834103 4.110073 5.586234 4.990222 36 H 3.375661 3.006515 5.356524 4.162631 3.855303 37 H 4.557292 4.631799 4.321662 5.525753 5.585538 38 H 3.997460 2.872344 4.913092 5.045454 4.186703 39 H 3.350802 1.082976 6.587388 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413515 4.633192 7.090585 4.060034 5.146671 43 H 7.572859 8.317720 2.212360 8.918020 9.575064 44 H 5.568931 4.711322 8.037561 6.063927 5.265380 45 H 9.262043 9.535399 2.740324 10.627926 10.875487 46 H 7.296794 6.558426 2.673268 8.561099 7.928195 47 H 11.252778 11.158093 4.654791 12.618398 12.535917 48 H 9.717864 8.765482 4.630822 10.952264 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887879 0.000000 23 C 4.793417 8.844293 0.000000 24 C 7.843005 2.537890 9.783418 0.000000 25 C 2.091290 7.716082 5.337620 8.015729 0.000000 26 C 8.968709 3.031561 11.090655 1.400533 9.219002 27 C 7.911867 3.763485 9.721619 1.400282 7.722777 28 C 9.999162 4.411652 12.189205 2.421700 10.038005 29 C 9.059655 4.946474 10.951970 2.422021 8.678030 30 C 10.041075 5.207923 12.127718 2.794161 9.793654 31 C 11.273072 6.619127 13.399415 4.229344 10.874236 32 H 4.832728 4.221098 4.846600 5.693980 5.970465 33 H 3.238947 3.841591 6.110544 4.617469 3.884540 34 H 2.644526 4.519288 5.146420 5.957393 4.136241 35 H 6.343435 4.880624 5.735278 4.918605 6.513560 36 H 6.019885 5.791768 4.337518 6.413355 6.495720 37 H 6.910559 4.657002 5.955658 5.393449 7.551915 38 H 3.704656 5.656264 5.087348 5.588747 3.184480 39 H 4.595842 7.261606 3.369154 7.389786 4.182833 40 H 4.722234 8.516207 2.161390 9.973713 6.026510 41 H 5.584049 9.420636 2.144255 9.811982 5.308936 42 H 1.080325 6.935642 4.875527 8.213646 3.150650 43 H 7.626902 1.079885 9.814546 2.942671 8.520671 44 H 3.135550 8.553163 5.900942 8.605786 1.080411 45 H 9.184407 2.744559 11.344308 2.162202 9.659469 46 H 7.222053 4.025517 8.807346 2.146585 6.913804 47 H 10.899317 5.074801 13.184723 3.404352 11.000567 48 H 9.327011 5.884767 11.093225 3.404991 8.707445 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435183 32 H 6.803827 6.149360 8.073739 7.527828 8.391052 33 H 5.757612 4.828356 6.832258 6.066958 6.965574 34 H 7.023567 6.362642 8.230837 7.672735 8.517483 35 H 6.212394 4.762353 7.163769 5.942920 7.048853 36 H 7.669813 6.423114 8.738890 7.661796 8.736564 37 H 6.492471 5.654707 7.606927 6.901333 7.786415 38 H 6.948239 5.177873 7.789920 6.254230 7.489513 39 H 8.782826 6.971207 9.663835 8.044079 9.336606 40 H 11.151024 10.207414 12.381738 11.535239 12.558776 41 H 11.193725 9.449263 12.122592 10.524525 11.819427 42 H 9.271016 8.448519 10.383655 9.653919 10.558265 43 H 2.929458 4.299327 4.257882 5.300025 5.282869 44 H 9.812815 8.162292 10.524539 8.998441 10.153315 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279961 3.311365 0.000000 34 H 9.881788 2.593476 1.778241 0.000000 35 H 8.298200 3.058453 4.283874 4.731155 0.000000 36 H 10.024267 2.492571 4.743946 4.530550 1.775879 37 H 9.105313 2.474346 4.898132 4.856638 1.774418 38 H 8.656527 4.034875 2.572727 3.479123 3.481584 39 H 10.487013 4.307074 4.508513 4.617229 3.520236 40 H 13.918207 4.511743 6.141408 4.678048 6.461729 41 H 12.964782 5.797371 6.571423 6.157466 5.546198 42 H 11.838499 4.756458 3.632033 2.540594 6.742331 43 H 6.622781 5.156423 4.671944 5.293533 5.938727 44 H 11.138726 6.907503 4.774813 5.187907 7.120415 45 H 4.583627 6.828185 6.012255 7.076446 6.644637 46 H 4.597344 5.589883 4.283359 5.827666 3.960831 47 H 2.675813 8.947568 7.746816 9.088851 8.163829 48 H 2.675813 8.060008 6.517717 8.175791 6.188250 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815738 0.000000 39 H 3.152692 4.691581 2.393515 0.000000 40 H 4.970411 6.179286 6.022932 4.948349 0.000000 41 H 4.520317 6.286941 4.733639 2.493933 4.298068 42 H 6.245948 7.042932 4.522038 5.253975 4.318942 43 H 6.830344 5.623611 6.644751 8.319434 9.355961 44 H 7.183445 8.308050 3.708322 4.557415 6.825443 45 H 7.949690 6.655100 7.500170 9.294538 11.201781 46 H 5.631680 5.100325 4.219302 5.944355 9.440608 47 H 9.706797 8.492859 8.836184 10.724670 13.291491 48 H 7.932242 7.349075 6.309633 8.009345 11.864009 41 42 43 44 45 41 H 0.000000 42 H 6.041805 0.000000 43 H 10.463839 7.606701 0.000000 44 H 5.539515 4.166574 9.360737 0.000000 45 H 11.637234 9.364814 2.295268 10.335011 0.000000 46 H 8.426139 7.827961 4.765969 7.323237 4.294927 47 H 13.175608 11.237208 4.714649 11.497359 2.454826 48 H 10.460095 10.014848 6.315954 8.904646 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242419667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821252431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3330 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2698 1514. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000488 -0.000003448 -0.000002347 2 9 0.000000378 -0.000002270 -0.000000302 3 9 -0.000000381 0.000002010 0.000000442 4 8 -0.000000346 0.000001703 0.000000653 5 7 0.000000020 -0.000000896 0.000003270 6 7 -0.000000122 -0.000000504 -0.000001500 7 7 -0.000000031 0.000000493 0.000004047 8 7 0.000000302 -0.000000936 0.000005587 9 7 -0.000000508 0.000001879 -0.000000504 10 6 -0.000000006 0.000000124 0.000000250 11 6 0.000000029 -0.000000261 -0.000001827 12 6 0.000000354 -0.000001347 0.000001414 13 6 -0.000000133 0.000000692 0.000000198 14 6 -0.000000253 0.000001106 -0.000003127 15 6 0.000000354 -0.000001207 -0.000001897 16 6 0.000000243 -0.000000550 -0.000000056 17 6 -0.000000433 0.000002462 0.000000589 18 6 0.000000232 -0.000001400 -0.000001765 19 6 -0.000000140 -0.000000154 -0.000000103 20 6 -0.000000478 0.000002848 0.000000671 21 6 0.000000507 -0.000001611 0.000004258 22 6 0.000000574 -0.000003363 -0.000002135 23 6 -0.000000167 0.000001574 0.000000492 24 6 0.000000156 -0.000000838 -0.000001544 25 6 0.000000069 0.000000738 0.000005692 26 6 0.000000289 -0.000001757 -0.000002108 27 6 -0.000000212 0.000000944 -0.000000856 28 6 -0.000000026 -0.000001095 -0.000001793 29 6 -0.000000210 0.000001536 -0.000000456 30 6 -0.000000088 0.000000661 -0.000001105 31 6 -0.000000061 0.000001395 -0.000000846 32 1 0.000000197 -0.000001415 -0.000002109 33 1 0.000000293 -0.000001472 0.000001624 34 1 0.000000436 -0.000002572 0.000001080 35 1 -0.000000449 0.000002169 -0.000002684 36 1 -0.000000380 0.000001728 -0.000003059 37 1 -0.000000206 0.000000685 -0.000004459 38 1 -0.000000267 0.000001801 0.000001928 39 1 -0.000000551 0.000003390 0.000000797 40 1 0.000000234 -0.000001174 -0.000000172 41 1 -0.000000716 0.000004227 0.000000962 42 1 0.000000521 -0.000002825 0.000003735 43 1 0.000000733 -0.000004359 -0.000002328 44 1 -0.000000170 0.000001647 0.000006562 45 1 0.000000465 -0.000003055 -0.000002550 46 1 -0.000000320 0.000001608 -0.000000478 47 1 0.000000293 -0.000001808 -0.000002112 48 1 -0.000000515 0.000002900 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006562 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000041 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 104 DE= 1.46D-11 DEPred=-1.62D-11 R=-8.99D-01 Trust test=-8.99D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00184 0.00313 0.00355 0.00519 0.00620 Eigenvalues --- 0.00886 0.00979 0.01197 0.01473 0.01509 Eigenvalues --- 0.01751 0.01879 0.01957 0.02088 0.02103 Eigenvalues --- 0.02148 0.02163 0.02182 0.02197 0.02207 Eigenvalues --- 0.02212 0.02216 0.02232 0.02249 0.02259 Eigenvalues --- 0.02274 0.02285 0.02297 0.02318 0.02481 Eigenvalues --- 0.02519 0.02702 0.02948 0.03433 0.03962 Eigenvalues --- 0.04968 0.05257 0.05300 0.05575 0.05611 Eigenvalues --- 0.05702 0.06026 0.06448 0.06542 0.07030 Eigenvalues --- 0.07718 0.08339 0.08553 0.09320 0.12297 Eigenvalues --- 0.14618 0.15386 0.15449 0.15935 0.15988 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16023 0.16100 0.16175 0.16467 0.17111 Eigenvalues --- 0.17577 0.19431 0.20739 0.21980 0.22216 Eigenvalues --- 0.22892 0.23086 0.23286 0.23924 0.24138 Eigenvalues --- 0.24242 0.24750 0.24857 0.25027 0.25281 Eigenvalues --- 0.25320 0.25873 0.26273 0.26649 0.27466 Eigenvalues --- 0.28858 0.29211 0.29815 0.30799 0.32107 Eigenvalues --- 0.32590 0.32668 0.34080 0.34518 0.34523 Eigenvalues --- 0.34588 0.34670 0.34860 0.35070 0.35232 Eigenvalues --- 0.35464 0.35490 0.35559 0.35646 0.35653 Eigenvalues --- 0.35737 0.35808 0.36053 0.36071 0.36210 Eigenvalues --- 0.36955 0.40558 0.41501 0.42212 0.42638 Eigenvalues --- 0.42954 0.43577 0.44237 0.45980 0.46394 Eigenvalues --- 0.46605 0.46836 0.47600 0.47791 0.47928 Eigenvalues --- 0.48081 0.49293 0.49702 0.50440 0.52092 Eigenvalues --- 0.52536 0.53580 0.55417 0.56424 0.61369 Eigenvalues --- 0.64362 0.66144 1.29044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.90288069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83620224D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97337 0.00000 0.00000 0.00000 0.00000 1.97337 D14 -2.22346 0.00000 0.00000 0.00000 0.00000 -2.22346 D15 -0.16033 0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25051 0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98702 -0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82030 0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00000 -0.00000 0.06359 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.92999 D64 -1.22226 -0.00000 0.00000 -0.00001 -0.00001 -1.22227 D65 -2.17095 -0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95997 -0.00000 0.00000 -0.00001 -0.00001 0.95996 D67 -0.10474 -0.00000 0.00000 -0.00001 -0.00001 -0.10476 D68 3.02617 -0.00000 0.00000 -0.00001 -0.00001 3.02616 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92627 -0.00000 0.00000 -0.00006 -0.00006 -2.92634 D90 0.21695 -0.00000 0.00000 -0.00006 -0.00006 0.21688 D91 0.22999 -0.00000 0.00000 -0.00007 -0.00007 0.22992 D92 -2.90997 -0.00000 0.00000 -0.00007 -0.00007 -2.91004 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00001 -0.00001 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00001 -0.00001 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.907457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701261 2.596197 2 9 0 -3.549686 -0.999966 1.766486 3 9 0 -6.991851 -0.956892 -1.399029 4 8 0 -0.814830 0.236533 -1.265605 5 7 0 -2.119248 2.019135 0.700703 6 7 0 1.555789 -1.052666 0.249853 7 7 0 -1.848972 2.725775 -0.421561 8 7 0 -3.658830 3.572146 0.623495 9 7 0 8.633207 0.990216 -1.670509 10 6 0 -1.514160 -0.222349 -0.134558 11 6 0 -0.878707 -1.580825 0.288845 12 6 0 -1.367240 0.817528 1.004066 13 6 0 -2.998764 -0.433023 -0.467694 14 6 0 -0.818958 -2.561844 -0.886521 15 6 0 0.489516 -1.408361 0.897824 16 6 0 -3.943042 -0.806167 0.487314 17 6 0 -3.470914 -0.247423 -1.767012 18 6 0 2.659048 -0.984247 1.074819 19 6 0 -5.286132 -0.988494 0.208118 20 6 0 -4.810068 -0.419735 -2.100286 21 6 0 -3.203856 2.529757 1.300525 22 6 0 2.417615 -1.300342 2.383222 23 6 0 -5.695387 -0.787367 -1.100684 24 6 0 3.954102 -0.573982 0.498415 25 6 0 -2.799313 3.644593 -0.421968 26 6 0 5.152283 -0.726558 1.207342 27 6 0 3.990553 -0.017054 -0.785833 28 6 0 6.357721 -0.323886 0.655580 29 6 0 5.190592 0.387119 -1.349168 30 6 0 6.379795 0.236073 -0.627268 31 6 0 7.625999 0.652861 -1.204342 32 1 0 -1.530183 -1.997610 1.061712 33 1 0 -0.313097 1.081630 1.107607 34 1 0 -1.735290 0.429381 1.952639 35 1 0 -0.160353 -2.178872 -1.666813 36 1 0 -1.815119 -2.714649 -1.308431 37 1 0 -0.436391 -3.527052 -0.546646 38 1 0 -1.012757 1.183330 -1.366065 39 1 0 -2.758118 0.033457 -2.532431 40 1 0 -5.983030 -1.275017 0.985236 41 1 0 -5.163967 -0.273222 -3.113413 42 1 0 -3.613216 2.120640 2.212747 43 1 0 3.102531 -1.307167 3.218084 44 1 0 -2.866929 4.390560 -1.200588 45 1 0 5.152785 -1.174149 2.194905 46 1 0 3.064278 0.097085 -1.336171 47 1 0 7.280718 -0.446811 1.210504 48 1 0 5.210259 0.819987 -2.342867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599868 4.266373 6.292666 0.000000 5 N 5.073739 3.506710 6.083409 2.957286 0.000000 6 N 2.560113 5.326239 8.705752 3.094913 4.810938 7 N 5.960623 4.643396 6.400522 2.824568 1.353465 8 N 7.159249 4.714080 5.975936 4.773191 2.188177 9 N 9.348028 12.813924 15.748249 9.486696 11.058780 10 C 3.851057 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107241 6.372498 2.392318 3.829919 12 C 3.663061 2.940687 6.368648 2.407097 1.449622 13 C 5.014811 2.369915 4.133590 2.419614 2.855133 14 C 3.920866 4.115189 6.398683 2.823940 5.019502 15 C 1.745041 4.151688 7.839018 3.014535 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369583 17 C 6.251326 3.613604 3.610506 2.745979 3.613019 18 C 2.534341 6.247161 9.962957 4.362994 5.656180 19 C 6.542594 2.333214 2.343800 4.864677 4.395182 20 C 7.400049 4.108181 2.353821 4.133921 4.586299 21 C 5.942888 3.577103 5.813193 4.189432 1.340483 22 C 1.715557 6.006602 10.146991 5.111226 5.867957 23 C 7.497710 3.587464 1.341106 4.989529 4.889808 24 C 3.981610 7.622093 11.115790 5.148924 6.606872 25 C 7.097821 5.188865 6.301244 4.032960 2.089257 26 C 4.705624 8.724200 12.422810 6.530655 7.789139 27 C 4.968943 8.020951 11.039587 4.835928 6.609502 28 C 6.079612 9.992393 13.521582 7.446511 8.794930 29 C 6.287203 9.382098 12.256458 6.007892 7.765257 30 C 6.759436 10.288462 13.446921 7.222888 8.785019 31 C 8.190471 11.681336 14.707506 8.451313 10.023260 32 H 2.775271 2.360168 6.080145 3.304472 4.075729 33 H 3.334491 3.904186 7.419201 2.568669 2.075251 34 H 3.346090 2.317266 6.386460 3.352839 2.059632 35 H 4.387976 4.966380 6.945092 2.534460 5.202467 36 H 4.787574 3.924789 5.467766 3.116390 5.151487 37 H 3.827535 4.629184 7.092696 3.850285 5.928582 38 H 5.212913 4.584285 6.350685 0.972467 2.488860 39 H 6.458471 4.491685 4.493316 2.328616 3.847627 40 H 6.949006 2.570441 2.608380 5.836212 5.085392 41 H 8.352868 5.191095 2.597629 4.752813 5.391911 42 H 5.822980 3.152994 5.825059 4.845592 2.128032 43 H 2.452440 6.815681 11.105718 6.150789 6.683447 44 H 8.043867 6.190917 6.756449 4.633710 3.130110 45 H 4.439282 8.714751 12.667113 7.041136 8.081594 46 H 4.898210 7.387457 10.111406 3.882255 5.891695 47 H 6.780240 10.858764 14.518129 8.493290 9.731400 48 H 7.108253 9.845590 12.366875 6.148383 8.026391 6 7 8 9 10 6 N 0.000000 7 N 5.130284 0.000000 8 N 6.980025 2.254789 0.000000 9 N 7.612556 10.698043 12.768047 0.000000 10 C 3.203402 2.980923 4.424076 10.334337 0.000000 11 C 2.491434 4.471341 5.864656 10.046185 1.558374 12 C 3.551135 2.430203 3.603351 10.353363 1.548998 13 C 4.652180 3.361868 4.203304 11.780286 1.536037 14 C 3.034532 5.407035 6.926100 10.127941 2.553819 15 C 1.297429 4.929542 6.487641 8.869566 2.546990 16 C 5.509472 4.205449 4.389642 12.885854 2.574303 17 C 5.475756 3.644289 4.509873 12.167613 2.548415 18 C 1.379286 6.027077 7.802563 6.864832 4.411207 19 C 6.842349 5.099643 4.860050 14.184235 3.864217 20 C 6.815269 4.634699 4.967841 13.523842 3.842662 21 C 6.049122 2.199935 1.323611 12.300947 3.533924 22 C 2.314163 6.502322 7.985046 7.766144 4.791674 23 C 7.380643 5.253407 5.111332 14.449675 4.328429 24 C 2.458217 6.738726 8.669647 5.389339 5.515995 25 C 6.440691 1.321883 1.355364 11.802843 4.085029 26 C 3.736028 7.974303 9.821174 4.831787 6.818827 27 C 2.841340 6.461877 8.566308 4.832337 5.546907 28 C 4.873838 8.821025 10.747623 3.509329 7.912089 29 C 4.223938 7.475643 9.609791 3.509784 6.841085 30 C 5.069638 8.599624 10.652126 2.595178 7.922591 31 C 6.470778 9.730611 11.798754 1.159995 9.244077 32 H 3.327950 4.961058 5.978742 10.940139 2.140764 33 H 2.963730 2.720382 4.198924 9.368172 2.164691 34 H 3.990882 3.305023 3.917091 10.997612 2.197736 35 H 2.808396 5.334571 7.110490 9.347183 2.829944 36 H 4.068594 5.512340 6.830476 11.091648 2.771301 37 H 3.275023 6.411621 7.883652 10.194429 3.500353 38 H 3.769390 1.992606 4.082462 9.652699 1.934929 39 H 5.246957 3.539900 4.826331 11.463882 2.713423 40 H 7.577864 5.922487 5.387741 15.027264 4.725764 41 H 7.554748 5.218165 5.569271 13.929834 4.711396 42 H 6.375063 3.227743 2.152829 12.896993 3.924981 43 H 3.356721 7.350444 8.732445 7.730763 5.807830 44 H 7.161907 2.101101 2.150392 12.001512 4.923954 45 H 4.091011 8.430890 10.131200 5.633759 7.126043 46 H 2.472436 5.646817 7.817706 5.649994 4.744261 47 H 5.836499 9.802050 11.669204 3.492064 8.899970 48 H 4.856355 7.560171 9.748561 3.492509 7.154083 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837932 4.492074 17 C 3.567078 3.638466 1.394848 3.628316 4.912651 18 C 3.672788 4.411620 5.890164 4.293273 2.217671 19 C 4.447782 4.387819 2.448943 4.860999 5.831817 20 C 4.744647 4.798008 2.438515 4.689437 6.168601 21 C 4.829771 2.528393 3.456404 6.032852 5.414050 22 C 3.915460 4.551106 6.182000 4.770536 2.436316 23 C 5.075507 5.073314 2.792492 5.193669 6.529372 24 C 4.941022 5.523465 7.021082 5.352732 3.585955 25 C 5.612395 3.475155 4.082748 6.531269 6.171758 26 C 6.160053 6.702963 8.326553 6.588494 4.722505 27 C 5.225898 5.710185 7.008908 5.442195 4.126462 28 C 7.353930 7.816604 9.424302 7.674064 5.972487 29 C 6.587283 6.980554 8.277390 6.710076 5.511156 30 C 7.538318 7.938255 9.403751 7.727716 6.302813 31 C 8.919025 9.261886 10.705484 9.041717 7.719918 32 H 1.093368 2.820439 2.635099 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624548 34 H 2.746429 1.088995 2.863236 4.224680 3.072408 35 H 2.167554 4.191489 3.541532 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447505 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780721 3.754848 39 H 3.754689 3.880221 2.130412 3.633862 4.938889 40 H 5.160677 5.068000 3.424297 5.641546 6.474510 41 H 5.625712 5.706006 3.422495 5.392211 7.024275 42 H 4.987964 2.864161 3.752801 6.272081 5.569136 43 H 4.950312 5.421722 7.181566 5.813783 3.495954 44 H 6.467524 4.458264 4.880724 7.254567 7.021149 45 H 6.338561 6.920665 8.607349 6.861676 4.845962 46 H 4.582924 5.063013 6.147824 4.727749 3.726460 47 H 8.289250 8.742331 10.415579 8.629926 6.866059 48 H 7.054454 7.380072 8.513188 7.064643 6.144349 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630570 6.796715 0.000000 19 C 1.383866 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512278 4.146545 6.839064 4.231703 4.779637 22 C 6.655571 7.280649 1.367525 8.010995 8.550831 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900564 7.769792 1.475712 9.254081 9.142632 25 C 4.684461 4.172287 7.311650 5.295920 4.835147 26 C 9.124128 9.134324 2.510018 10.489403 10.501570 27 C 8.073755 7.529228 2.484028 9.380219 8.907349 28 C 10.313420 10.123086 3.780480 11.671386 11.503195 29 C 9.392543 8.694764 3.763652 10.680786 10.061232 30 C 10.435014 9.928205 4.269689 11.759731 11.305437 31 C 11.782749 11.147582 5.704850 13.092449 12.514350 32 H 2.751610 3.851139 4.310073 3.981720 4.821366 33 H 4.138241 4.472317 3.619747 5.461279 5.724283 34 H 2.923684 4.160080 4.698841 4.202642 5.157660 35 H 4.564352 3.834103 4.110072 5.586230 4.990221 36 H 3.375656 3.006519 5.356523 4.162626 3.855306 37 H 4.557289 4.631802 4.321661 5.525752 5.585541 38 H 3.997460 2.872342 4.913090 5.045454 4.186701 39 H 3.350802 1.082976 6.587386 3.865986 2.145374 40 H 2.151581 3.865431 8.647432 1.082440 3.409956 41 H 3.839261 2.163305 8.902045 3.399868 1.083115 42 H 3.413519 4.633192 7.090592 4.060038 5.146670 43 H 7.572860 8.317718 2.212361 8.918022 9.575063 44 H 5.568932 4.711319 8.037564 6.063927 5.265376 45 H 9.262038 9.535397 2.740325 10.627925 10.875488 46 H 7.296814 6.558433 2.673269 8.561113 7.928196 47 H 11.252774 11.158089 4.654792 12.618396 12.535915 48 H 9.717881 8.765485 4.630823 10.952276 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887875 0.000000 23 C 4.793417 8.844294 0.000000 24 C 7.843019 2.537891 9.783419 0.000000 25 C 2.091290 7.716074 5.337618 8.015741 0.000000 26 C 8.968686 3.031557 11.090655 1.400534 9.218975 27 C 7.911931 3.763492 9.721623 1.400282 7.722845 28 C 9.999149 4.411650 12.189204 2.421701 10.037989 29 C 9.059720 4.946480 10.951973 2.422021 8.678101 30 C 10.041102 5.207927 12.127719 2.794161 9.793681 31 C 11.273103 6.619131 13.399416 4.229344 10.874268 32 H 4.832728 4.221099 4.846604 5.693979 5.970465 33 H 3.238946 3.841585 6.110544 4.617484 3.884539 34 H 2.644526 4.519287 5.146419 5.957406 4.136241 35 H 6.343436 4.880626 5.735276 4.918600 6.513562 36 H 6.019886 5.791770 4.337517 6.413350 6.495722 37 H 6.910560 4.657007 5.955659 5.393441 7.551916 38 H 3.704657 5.656256 5.087347 5.588750 3.184481 39 H 4.595840 7.261603 3.369154 7.389784 4.182828 40 H 4.722237 8.516210 2.161390 9.973718 6.026512 41 H 5.584046 9.420635 2.144255 9.811980 5.308930 42 H 1.080325 6.935639 4.875528 8.213661 3.150649 43 H 7.626896 1.079885 9.814546 2.942675 8.520662 44 H 3.135550 8.553155 5.900939 8.605798 1.080411 45 H 9.184350 2.744549 11.344309 2.162202 9.659408 46 H 7.222157 4.025526 8.807351 2.146585 6.913919 47 H 10.899282 5.074796 13.184721 3.404352 11.000526 48 H 9.327108 5.884775 11.093229 3.404991 8.707554 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803832 6.149353 8.073743 7.527821 8.391051 33 H 5.757593 4.828418 6.832249 6.067016 6.965599 34 H 7.023555 6.362689 8.230832 7.672780 8.517505 35 H 6.212414 4.762310 7.163782 5.942880 7.048840 36 H 7.669831 6.423080 8.738902 7.661763 8.736553 37 H 6.492497 5.654655 7.606943 6.901284 7.786399 38 H 6.948224 5.177905 7.789910 6.254261 7.489522 39 H 8.782823 6.971206 9.663831 8.044078 9.336603 40 H 11.151025 10.207425 12.381740 11.535250 12.558783 41 H 11.193724 9.449259 12.122590 10.524520 11.819422 42 H 9.270995 8.448581 10.383644 9.653982 10.558293 43 H 2.929450 4.299340 4.257879 5.300038 5.282877 44 H 9.812787 8.162361 10.524520 8.998515 10.153342 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279988 3.311363 0.000000 34 H 9.881812 2.593473 1.778241 0.000000 35 H 8.298185 3.058453 4.283877 4.731156 0.000000 36 H 10.024255 2.492571 4.743947 4.530548 1.775879 37 H 9.105294 2.474347 4.898133 4.856638 1.774418 38 H 8.656539 4.034875 2.572726 3.479122 3.481586 39 H 10.487010 4.307079 4.508511 4.617227 3.520238 40 H 13.918213 4.511745 6.141409 4.678049 6.461725 41 H 12.964776 5.797377 6.571421 6.157464 5.546198 42 H 11.838532 4.756458 3.632033 2.540595 6.742333 43 H 6.622788 5.156422 4.671936 5.293530 5.938729 44 H 11.138759 6.907504 4.774812 5.187908 7.120418 45 H 4.583627 6.828197 6.012207 7.076410 6.644680 46 H 4.597344 5.589871 4.283461 5.827739 3.960751 47 H 2.675814 8.947574 7.746790 9.088832 8.163855 48 H 2.675812 8.059998 6.517798 8.175854 6.188189 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815740 0.000000 39 H 3.152699 4.691587 2.393512 0.000000 40 H 4.970405 6.179283 6.022932 4.948348 0.000000 41 H 4.520322 6.286945 4.733636 2.493933 4.298068 42 H 6.245948 7.042933 4.522039 5.253974 4.318946 43 H 6.830346 5.623616 6.644743 8.319430 9.355965 44 H 7.183448 8.308052 3.708323 4.557410 6.825443 45 H 7.949729 6.655160 7.500142 9.294537 11.201780 46 H 5.631619 5.100236 4.219364 5.944357 9.440624 47 H 9.706821 8.492893 8.836164 10.724666 13.291490 48 H 7.932191 7.349001 6.309682 8.009344 11.864023 41 42 43 44 45 41 H 0.000000 42 H 6.041804 0.000000 43 H 10.463838 7.606696 0.000000 44 H 5.539508 4.166573 9.360727 0.000000 45 H 11.637237 9.364760 2.295241 10.334949 0.000000 46 H 8.426134 7.828060 4.765987 7.323354 4.294927 47 H 13.175606 11.237175 4.714640 11.497315 2.454824 48 H 10.460087 10.014940 6.315970 8.904760 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238090757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816923692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3448 3027. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000523 -0.000003465 -0.000002329 2 9 0.000000389 -0.000002278 -0.000000376 3 9 -0.000000379 0.000002004 0.000000449 4 8 -0.000000277 0.000001683 0.000000624 5 7 0.000000148 -0.000000912 0.000003244 6 7 0.000000070 -0.000000431 -0.000001569 7 7 0.000000014 0.000000606 0.000004170 8 7 0.000000388 -0.000000698 0.000005664 9 7 -0.000000372 0.000001920 -0.000000550 10 6 -0.000000014 0.000000131 0.000000196 11 6 0.000000027 -0.000000414 -0.000001790 12 6 0.000000297 -0.000001303 0.000001495 13 6 -0.000000144 0.000000664 0.000000252 14 6 -0.000000287 0.000001188 -0.000003050 15 6 0.000000150 -0.000001205 -0.000001845 16 6 0.000000173 -0.000000534 -0.000000037 17 6 -0.000000390 0.000002410 0.000000593 18 6 0.000000260 -0.000001528 -0.000001764 19 6 -0.000000040 -0.000000163 -0.000000032 20 6 -0.000000492 0.000002872 0.000000669 21 6 0.000000384 -0.000001715 0.000004196 22 6 0.000000537 -0.000003218 -0.000002194 23 6 -0.000000205 0.000001570 0.000000456 24 6 0.000000099 -0.000000821 -0.000001590 25 6 -0.000000066 0.000000556 0.000005531 26 6 0.000000250 -0.000001724 -0.000002063 27 6 -0.000000162 0.000000877 -0.000000801 28 6 0.000000139 -0.000001050 -0.000001877 29 6 -0.000000291 0.000001585 -0.000000505 30 6 -0.000000130 0.000000591 -0.000000979 31 6 -0.000000218 0.000001355 -0.000000810 32 1 0.000000185 -0.000001416 -0.000002156 33 1 0.000000301 -0.000001471 0.000001628 34 1 0.000000439 -0.000002558 0.000001087 35 1 -0.000000431 0.000002180 -0.000002726 36 1 -0.000000381 0.000001739 -0.000003058 37 1 -0.000000206 0.000000700 -0.000004448 38 1 -0.000000256 0.000001808 0.000001898 39 1 -0.000000589 0.000003370 0.000000793 40 1 0.000000214 -0.000001163 -0.000000179 41 1 -0.000000713 0.000004219 0.000000954 42 1 0.000000538 -0.000002863 0.000003768 43 1 0.000000723 -0.000004356 -0.000002333 44 1 -0.000000152 0.000001626 0.000006589 45 1 0.000000480 -0.000003131 -0.000002603 46 1 -0.000000301 0.000001677 -0.000000442 47 1 0.000000277 -0.000001863 -0.000002165 48 1 -0.000000510 0.000002950 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006589 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000037 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 105 DE= -2.05D-11 DEPred=-1.91D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00184 0.00315 0.00369 0.00500 0.00622 Eigenvalues --- 0.00886 0.00984 0.01182 0.01472 0.01509 Eigenvalues --- 0.01748 0.01880 0.01956 0.02088 0.02103 Eigenvalues --- 0.02147 0.02162 0.02181 0.02198 0.02206 Eigenvalues --- 0.02211 0.02216 0.02230 0.02249 0.02258 Eigenvalues --- 0.02274 0.02285 0.02297 0.02318 0.02477 Eigenvalues --- 0.02518 0.02702 0.02946 0.03450 0.03953 Eigenvalues --- 0.04965 0.05251 0.05307 0.05571 0.05611 Eigenvalues --- 0.05703 0.06048 0.06465 0.06550 0.07003 Eigenvalues --- 0.07715 0.08356 0.08504 0.09322 0.12298 Eigenvalues --- 0.14656 0.15244 0.15450 0.15934 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16025 0.16098 0.16177 0.16474 0.17106 Eigenvalues --- 0.17559 0.19418 0.20742 0.21976 0.22223 Eigenvalues --- 0.22887 0.23142 0.23288 0.23920 0.24082 Eigenvalues --- 0.24263 0.24745 0.24851 0.25028 0.25240 Eigenvalues --- 0.25362 0.25888 0.26252 0.26632 0.27492 Eigenvalues --- 0.28824 0.29214 0.29847 0.30709 0.32090 Eigenvalues --- 0.32613 0.32673 0.34060 0.34516 0.34522 Eigenvalues --- 0.34586 0.34670 0.34857 0.35064 0.35176 Eigenvalues --- 0.35464 0.35490 0.35559 0.35650 0.35654 Eigenvalues --- 0.35738 0.35806 0.36055 0.36070 0.36210 Eigenvalues --- 0.36913 0.40585 0.41472 0.42213 0.42624 Eigenvalues --- 0.42926 0.43578 0.44216 0.46009 0.46359 Eigenvalues --- 0.46606 0.46832 0.47584 0.47781 0.47929 Eigenvalues --- 0.48083 0.49251 0.49880 0.50384 0.52044 Eigenvalues --- 0.52511 0.53567 0.55416 0.56421 0.61337 Eigenvalues --- 0.64202 0.66134 1.28938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.04131257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83769315D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 0.00000 -0.00000 -0.00000 -0.75743 D7 1.35575 0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97337 0.00000 0.00000 -0.00000 -0.00000 1.97337 D14 -2.22346 -0.00000 0.00000 -0.00000 -0.00000 -2.22346 D15 -0.16033 0.00000 0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99200 -0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 -0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99928 0.00000 0.00000 0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17095 D66 0.95996 -0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10476 0.00000 0.00000 0.00001 0.00001 -0.10474 D68 3.02616 -0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92634 0.00000 0.00000 0.00007 0.00007 -2.92627 D90 0.21688 0.00000 0.00000 0.00007 0.00007 0.21695 D91 0.22992 0.00000 0.00000 0.00007 0.00007 0.23000 D92 -2.91004 0.00000 0.00000 0.00007 0.00007 -2.90997 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00001 0.00001 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.211640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701267 2.596201 2 9 0 -3.549682 -0.999942 1.766496 3 9 0 -6.991854 -0.956900 -1.399010 4 8 0 -0.814831 0.236514 -1.265616 5 7 0 -2.119236 2.019140 0.700679 6 7 0 1.555785 -1.052666 0.249857 7 7 0 -1.848962 2.725768 -0.421594 8 7 0 -3.658815 3.572155 0.623460 9 7 0 8.633200 0.990246 -1.670491 10 6 0 -1.514159 -0.222354 -0.134562 11 6 0 -0.878710 -1.580828 0.288853 12 6 0 -1.367232 0.817533 1.004051 13 6 0 -2.998764 -0.433028 -0.467692 14 6 0 -0.818963 -2.561857 -0.886506 15 6 0 0.489514 -1.408363 0.897830 16 6 0 -3.943041 -0.806158 0.487323 17 6 0 -3.470917 -0.247444 -1.767011 18 6 0 2.659045 -0.984250 1.074822 19 6 0 -5.286132 -0.988485 0.208133 20 6 0 -4.810072 -0.419756 -2.100279 21 6 0 -3.203842 2.529770 1.300498 22 6 0 2.417615 -1.300348 2.383225 23 6 0 -5.695390 -0.787374 -1.100671 24 6 0 3.954099 -0.573981 0.498419 25 6 0 -2.799301 3.644588 -0.422007 26 6 0 5.152290 -0.726636 1.207311 27 6 0 3.990537 -0.016968 -0.785792 28 6 0 6.357727 -0.323956 0.655553 29 6 0 5.190575 0.387215 -1.349124 30 6 0 6.379789 0.236090 -0.627258 31 6 0 7.625992 0.652886 -1.204328 32 1 0 -1.530187 -1.997605 1.061723 33 1 0 -0.313088 1.081633 1.107586 34 1 0 -1.735280 0.429397 1.952630 35 1 0 -0.160357 -2.178893 -1.666800 36 1 0 -1.815125 -2.714662 -1.308414 37 1 0 -0.436400 -3.527064 -0.546622 38 1 0 -1.012756 1.183310 -1.366086 39 1 0 -2.758122 0.033425 -2.532436 40 1 0 -5.983029 -1.274996 0.985257 41 1 0 -5.163974 -0.273256 -3.113407 42 1 0 -3.613199 2.120664 2.212726 43 1 0 3.102535 -1.307170 3.218085 44 1 0 -2.866917 4.390547 -1.200635 45 1 0 5.152799 -1.174298 2.194842 46 1 0 3.064254 0.097232 -1.336104 47 1 0 7.280732 -0.446943 1.210449 48 1 0 5.210233 0.820150 -2.342794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073752 3.506708 6.083413 2.957287 0.000000 6 N 2.560114 5.326234 8.705750 3.094910 4.810927 7 N 5.960637 4.643393 6.400525 2.824568 1.353465 8 N 7.159262 4.714076 5.975941 4.773191 2.188177 9 N 9.348025 12.813912 15.748250 9.486691 11.058750 10 C 3.851063 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107241 6.372496 2.392318 3.829919 12 C 3.663073 2.940685 6.368649 2.407098 1.449622 13 C 5.014814 2.369915 4.133590 2.419615 2.855134 14 C 3.920861 4.115194 6.398683 2.823938 5.019502 15 C 1.745041 4.151685 7.839016 3.014537 4.311870 16 C 5.234255 1.352246 3.588348 3.734388 3.369583 17 C 6.251327 3.613604 3.610506 2.745980 3.613023 18 C 2.534341 6.247156 9.962954 4.362996 5.656175 19 C 6.542593 2.333214 2.343799 4.864678 4.395183 20 C 7.400049 4.108181 2.353821 4.133922 4.586304 21 C 5.942900 3.577098 5.813196 4.189432 1.340483 22 C 1.715558 6.006599 10.146988 5.111232 5.867962 23 C 7.497709 3.587464 1.341106 4.989530 4.889811 24 C 3.981609 7.622085 11.115789 5.148923 6.606859 25 C 7.097835 5.188861 6.301248 4.032960 2.089257 26 C 4.705625 8.724202 12.422809 6.530663 7.789163 27 C 4.968939 8.020930 11.039585 4.835912 6.609438 28 C 6.079612 9.992392 13.521582 7.446516 8.794944 29 C 6.287199 9.382078 12.256456 6.007877 7.765193 30 C 6.759434 10.288450 13.446920 7.222884 8.784993 31 C 8.190468 11.681323 14.707506 8.451308 10.023232 32 H 2.775271 2.360168 6.080139 3.304471 4.075729 33 H 3.334507 3.904185 7.419202 2.568669 2.075251 34 H 3.346100 2.317264 6.386461 3.352840 2.059632 35 H 4.387971 4.966384 6.945095 2.534458 5.202466 36 H 4.787570 3.924796 5.467766 3.116386 5.151487 37 H 3.827525 4.629188 7.092693 3.850283 5.928581 38 H 5.212924 4.584283 6.350685 0.972467 2.488861 39 H 6.458474 4.491685 4.493316 2.328617 3.847632 40 H 6.949004 2.570442 2.608379 5.836212 5.085392 41 H 8.352868 5.191095 2.597629 4.752814 5.391916 42 H 5.822990 3.152989 5.825062 4.845591 2.128032 43 H 2.452442 6.815679 11.105717 6.150795 6.683454 44 H 8.043881 6.190913 6.756452 4.633710 3.130110 45 H 4.439284 8.714761 12.667109 7.041148 8.081650 46 H 4.898204 7.387426 10.111403 3.882224 5.891586 47 H 6.780242 10.858769 14.518129 8.493300 9.731436 48 H 7.108248 9.845563 12.366874 6.148361 8.026296 6 7 8 9 10 6 N 0.000000 7 N 5.130275 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612557 10.698014 12.768010 0.000000 10 C 3.203398 2.980923 4.424075 10.334330 0.000000 11 C 2.491434 4.471341 5.864655 10.046187 1.558374 12 C 3.551125 2.430203 3.603352 10.353339 1.548998 13 C 4.652177 3.361869 4.203305 11.780281 1.536037 14 C 3.034536 5.407034 6.926100 10.127954 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509469 4.205448 4.389640 12.885847 2.574303 17 C 5.475754 3.644293 4.509877 12.167614 2.548415 18 C 1.379286 6.027074 7.802558 6.864830 4.411205 19 C 6.842345 5.099643 4.860050 14.184230 3.864217 20 C 6.815267 4.634704 4.967847 13.523845 3.842662 21 C 6.049112 2.199935 1.323611 12.300913 3.533923 22 C 2.314163 6.502330 7.985052 7.766139 4.791677 23 C 7.380640 5.253410 5.111336 14.449675 4.328429 24 C 2.458217 6.738715 8.669633 5.389338 5.515991 25 C 6.440682 1.321883 1.355364 11.802810 4.085028 26 C 3.736022 7.974331 9.821204 4.831787 6.818832 27 C 2.841348 6.461810 8.566235 4.832337 5.546888 28 C 4.873833 8.821043 10.747643 3.509328 7.912092 29 C 4.223943 7.475576 9.609716 3.509784 6.841067 30 C 5.069638 8.599601 10.652098 2.595178 7.922584 31 C 6.470778 9.730584 11.798721 1.159995 9.244069 32 H 3.327951 4.961058 5.978742 10.940140 2.140764 33 H 2.963717 2.720382 4.198925 9.368144 2.164691 34 H 3.990872 3.305023 3.917092 10.997587 2.197736 35 H 2.808399 5.334569 7.110489 9.347197 2.829943 36 H 4.068596 5.512338 6.830476 11.091660 2.771301 37 H 3.275030 6.411620 7.883651 10.194449 3.500352 38 H 3.769386 1.992606 4.082462 9.652689 1.934928 39 H 5.246956 3.539906 4.826338 11.463885 2.713423 40 H 7.577861 5.922487 5.387740 15.027257 4.725765 41 H 7.554746 5.218171 5.569279 13.929840 4.711396 42 H 6.375052 3.227743 2.152829 12.896958 3.924980 43 H 3.356721 7.350454 8.732453 7.730754 5.807834 44 H 7.161899 2.101101 2.150393 12.001479 4.923954 45 H 4.090998 8.430950 10.131269 5.633759 7.126055 46 H 2.472451 5.646700 7.817585 5.649995 4.744228 47 H 5.836493 9.802091 11.669250 3.492062 8.899978 48 H 4.856364 7.560068 9.748446 3.492509 7.154059 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870919 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837935 4.492072 17 C 3.567075 3.638469 1.394848 3.628313 4.912650 18 C 3.672787 4.411614 5.890162 4.293273 2.217671 19 C 4.447781 4.387820 2.448943 4.861001 5.831815 20 C 4.744644 4.798010 2.438515 4.689434 6.168599 21 C 4.829771 2.528393 3.456404 6.032852 5.414048 22 C 3.915460 4.551111 6.182001 4.770532 2.436316 23 C 5.075505 5.073316 2.792492 5.193669 6.529370 24 C 4.941022 5.523453 7.021079 5.352736 3.585955 25 C 5.612394 3.475155 4.082747 6.531268 6.171757 26 C 6.160046 6.702980 8.326556 6.588472 4.722500 27 C 5.225906 5.710133 7.008897 5.442233 4.126467 28 C 7.353925 7.816613 9.424304 7.674049 5.972484 29 C 6.587290 6.980504 8.277379 6.710111 5.511159 30 C 7.538319 7.938235 9.403746 7.727725 6.302813 31 C 8.919026 9.261864 10.705479 9.041728 7.719918 32 H 1.093368 2.820440 2.635096 2.149376 2.110275 33 H 2.842350 1.091645 3.462450 4.184176 2.624547 34 H 2.746429 1.088995 2.863237 4.224681 3.072405 35 H 2.167554 4.191487 3.541534 1.090542 2.755608 36 H 2.171109 4.245528 2.704380 1.092563 3.447505 37 H 2.163675 4.706013 4.018084 1.092474 2.726289 38 H 3.224477 2.424252 2.713649 3.780719 3.754851 39 H 3.754686 3.880224 2.130412 3.633856 4.938888 40 H 5.160677 5.068000 3.424297 5.641550 6.474508 41 H 5.625709 5.706009 3.422495 5.392207 7.024273 42 H 4.987963 2.864161 3.752801 6.272081 5.569133 43 H 4.950313 5.421727 7.181568 5.813780 3.495954 44 H 6.467523 4.458264 4.880724 7.254565 7.021149 45 H 6.338546 6.920707 8.607355 6.861630 4.845952 46 H 4.582939 5.062926 6.147805 4.727818 3.726468 47 H 8.289242 8.742356 10.415584 8.629898 6.866054 48 H 7.054466 7.380002 8.513172 7.064698 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796715 0.000000 19 C 1.383865 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512277 4.146548 6.839058 4.231703 4.779641 22 C 6.655570 7.280651 1.367525 8.010992 8.550831 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900560 7.769791 1.475712 9.254077 9.142632 25 C 4.684459 4.172291 7.311647 5.295919 4.835151 26 C 9.124130 9.134326 2.510017 10.489403 10.501571 27 C 8.073742 7.529224 2.484027 9.380209 8.907348 28 C 10.313420 10.123088 3.780479 11.671385 11.503196 29 C 9.392530 8.694761 3.763652 10.680776 10.061232 30 C 10.435007 9.928204 4.269688 11.759726 11.305437 31 C 11.782742 11.147582 5.704848 13.092444 12.514351 32 H 2.751608 3.851134 4.310073 3.981716 4.821360 33 H 4.138241 4.472319 3.619740 5.461279 5.724285 34 H 2.923684 4.160081 4.698834 4.202643 5.157662 35 H 4.564356 3.834103 4.110072 5.586234 4.990223 36 H 3.375661 3.006514 5.356523 4.162630 3.855302 37 H 4.557291 4.631798 4.321662 5.525752 5.585537 38 H 3.997459 2.872343 4.913093 5.045453 4.186702 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647428 1.082440 3.409955 41 H 3.839261 2.163305 8.902045 3.399868 1.083115 42 H 3.413517 4.633195 7.090584 4.060037 5.146674 43 H 7.572860 8.317720 2.212360 8.918020 9.575064 44 H 5.568930 4.711322 8.037562 6.063926 5.265380 45 H 9.262044 9.535398 2.740323 10.627926 10.875487 46 H 7.296792 6.558425 2.673268 8.561097 7.928193 47 H 11.252779 11.158092 4.654791 12.618398 12.535917 48 H 9.717863 8.765480 4.630822 10.952263 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887879 0.000000 23 C 4.793419 8.844293 0.000000 24 C 7.843004 2.537889 9.783417 0.000000 25 C 2.091290 7.716083 5.337621 8.015730 0.000000 26 C 8.968712 3.031561 11.090655 1.400533 9.219006 27 C 7.911863 3.763484 9.721618 1.400282 7.722774 28 C 9.999165 4.411652 12.189204 2.421700 10.038010 29 C 9.059651 4.946473 10.951969 2.422021 8.678027 30 C 10.041075 5.207923 12.127717 2.794160 9.793655 31 C 11.273072 6.619127 13.399414 4.229343 10.874238 32 H 4.832728 4.221099 4.846599 5.693980 5.970464 33 H 3.238947 3.841591 6.110545 4.617469 3.884540 34 H 2.644526 4.519288 5.146421 5.957392 4.136241 35 H 6.343436 4.880623 5.735279 4.918604 6.513560 36 H 6.019886 5.791767 4.337517 6.413354 6.495720 37 H 6.910559 4.657002 5.955657 5.393449 7.551915 38 H 3.704657 5.656265 5.087347 5.588748 3.184480 39 H 4.595845 7.261606 3.369154 7.389786 4.182834 40 H 4.722236 8.516207 2.161390 9.973713 6.026510 41 H 5.584052 9.420635 2.144255 9.811981 5.308937 42 H 1.080325 6.935641 4.875531 8.213645 3.150650 43 H 7.626902 1.079885 9.814546 2.942671 8.520672 44 H 3.135550 8.553164 5.900941 8.605787 1.080411 45 H 9.184412 2.744560 11.344308 2.162202 9.659475 46 H 7.222045 4.025515 8.807344 2.146585 6.913796 47 H 10.899322 5.074801 13.184723 3.404352 11.000573 48 H 9.327006 5.884766 11.093224 3.404991 8.707440 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435183 32 H 6.803826 6.149360 8.073739 7.527828 8.391052 33 H 5.757615 4.828353 6.832260 6.066955 6.965574 34 H 7.023569 6.362639 8.230839 7.672732 8.517483 35 H 6.212389 4.762354 7.163765 5.942920 7.048850 36 H 7.669810 6.423115 8.738887 7.661797 8.736562 37 H 6.492467 5.654710 7.606923 6.901335 7.786414 38 H 6.948242 5.177872 7.789923 6.254229 7.489514 39 H 8.782825 6.971206 9.663835 8.044078 9.336605 40 H 11.151024 10.207413 12.381739 11.535238 12.558776 41 H 11.193724 9.449262 12.122591 10.524524 11.819425 42 H 9.271018 8.448514 10.383657 9.653915 10.558264 43 H 2.929459 4.299326 4.257882 5.300024 5.282869 44 H 9.812820 8.162289 10.524544 8.998439 10.153317 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279961 3.311365 0.000000 34 H 9.881788 2.593476 1.778241 0.000000 35 H 8.298197 3.058453 4.283874 4.731155 0.000000 36 H 10.024266 2.492571 4.743946 4.530551 1.775879 37 H 9.105312 2.474346 4.898132 4.856638 1.774418 38 H 8.656529 4.034875 2.572728 3.479123 3.481584 39 H 10.487012 4.307074 4.508513 4.617230 3.520236 40 H 13.918206 4.511742 6.141409 4.678049 6.461730 41 H 12.964781 5.797370 6.571423 6.157467 5.546198 42 H 11.838499 4.756458 3.632032 2.540594 6.742332 43 H 6.622780 5.156423 4.671944 5.293533 5.938725 44 H 11.138728 6.907502 4.774813 5.187908 7.120416 45 H 4.583627 6.828184 6.012260 7.076449 6.644631 46 H 4.597344 5.589884 4.283351 5.827660 3.960836 47 H 2.675813 8.947568 7.746820 9.088855 8.163824 48 H 2.675813 8.060009 6.517712 8.175787 6.188252 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980114 4.815738 0.000000 39 H 3.152690 4.691580 2.393514 0.000000 40 H 4.970412 6.179285 6.022931 4.948348 0.000000 41 H 4.520315 6.286939 4.733637 2.493933 4.298068 42 H 6.245949 7.042932 4.522039 5.253978 4.318945 43 H 6.830344 5.623611 6.644752 8.319434 9.355962 44 H 7.183445 8.308050 3.708322 4.557416 6.825442 45 H 7.949685 6.655094 7.500174 9.294538 11.201782 46 H 5.631683 5.100331 4.219298 5.944354 9.440607 47 H 9.706793 8.492854 8.836188 10.724669 13.291492 48 H 7.932244 7.349079 6.309631 8.009344 11.864008 41 42 43 44 45 41 H 0.000000 42 H 6.041809 0.000000 43 H 10.463839 7.606700 0.000000 44 H 5.539515 4.166574 9.360738 0.000000 45 H 11.637233 9.364819 2.295270 10.335019 0.000000 46 H 8.426137 7.827953 4.765967 7.323229 4.294926 47 H 13.175606 11.237211 4.714650 11.497366 2.454827 48 H 10.460093 10.014842 6.315952 8.904640 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242470021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821302796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1017. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3121 594. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000493 -0.000003443 -0.000002352 2 9 0.000000378 -0.000002261 -0.000000309 3 9 -0.000000436 0.000002017 0.000000427 4 8 -0.000000380 0.000001722 0.000000568 5 7 -0.000000087 -0.000000878 0.000003300 6 7 -0.000000157 -0.000000496 -0.000001489 7 7 0.000000034 0.000000502 0.000004023 8 7 0.000000273 -0.000000968 0.000005574 9 7 -0.000000537 0.000001866 -0.000000494 10 6 -0.000000025 0.000000130 0.000000323 11 6 0.000000037 -0.000000285 -0.000001787 12 6 0.000000332 -0.000001375 0.000001367 13 6 -0.000000146 0.000000677 0.000000206 14 6 -0.000000269 0.000001116 -0.000003126 15 6 0.000000353 -0.000001218 -0.000001925 16 6 0.000000318 -0.000000507 -0.000000060 17 6 -0.000000442 0.000002453 0.000000557 18 6 0.000000265 -0.000001405 -0.000001731 19 6 -0.000000237 -0.000000161 -0.000000173 20 6 -0.000000448 0.000002853 0.000000663 21 6 0.000000560 -0.000001607 0.000004277 22 6 0.000000575 -0.000003361 -0.000002127 23 6 -0.000000096 0.000001547 0.000000591 24 6 0.000000148 -0.000000855 -0.000001550 25 6 0.000000080 0.000000703 0.000005717 26 6 0.000000297 -0.000001741 -0.000002116 27 6 -0.000000209 0.000000939 -0.000000853 28 6 -0.000000033 -0.000001099 -0.000001792 29 6 -0.000000194 0.000001532 -0.000000456 30 6 -0.000000123 0.000000652 -0.000001094 31 6 -0.000000013 0.000001426 -0.000000865 32 1 0.000000225 -0.000001442 -0.000002108 33 1 0.000000309 -0.000001469 0.000001627 34 1 0.000000427 -0.000002554 0.000001064 35 1 -0.000000460 0.000002161 -0.000002674 36 1 -0.000000381 0.000001726 -0.000003058 37 1 -0.000000203 0.000000684 -0.000004465 38 1 -0.000000229 0.000001838 0.000001905 39 1 -0.000000541 0.000003407 0.000000817 40 1 0.000000252 -0.000001174 -0.000000161 41 1 -0.000000725 0.000004231 0.000000956 42 1 0.000000507 -0.000002816 0.000003735 43 1 0.000000736 -0.000004362 -0.000002331 44 1 -0.000000168 0.000001647 0.000006567 45 1 0.000000470 -0.000003051 -0.000002543 46 1 -0.000000311 0.000001608 -0.000000485 47 1 0.000000292 -0.000001805 -0.000002109 48 1 -0.000000510 0.000002897 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006567 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000050 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 106 DE= -1.05D-11 DEPred=-2.21D-11 R= 4.73D-01 Trust test= 4.73D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00184 0.00313 0.00357 0.00520 0.00621 Eigenvalues --- 0.00884 0.00982 0.01202 0.01476 0.01513 Eigenvalues --- 0.01744 0.01878 0.01958 0.02087 0.02103 Eigenvalues --- 0.02147 0.02164 0.02180 0.02197 0.02207 Eigenvalues --- 0.02212 0.02216 0.02232 0.02250 0.02260 Eigenvalues --- 0.02274 0.02285 0.02300 0.02318 0.02481 Eigenvalues --- 0.02519 0.02701 0.02938 0.03425 0.03958 Eigenvalues --- 0.04966 0.05261 0.05302 0.05571 0.05611 Eigenvalues --- 0.05704 0.06036 0.06451 0.06541 0.07002 Eigenvalues --- 0.07719 0.08364 0.08540 0.09319 0.12299 Eigenvalues --- 0.14615 0.15367 0.15456 0.15937 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16012 Eigenvalues --- 0.16024 0.16100 0.16177 0.16469 0.17108 Eigenvalues --- 0.17561 0.19421 0.20712 0.21982 0.22213 Eigenvalues --- 0.22897 0.23096 0.23276 0.23918 0.24131 Eigenvalues --- 0.24238 0.24748 0.24856 0.25029 0.25277 Eigenvalues --- 0.25330 0.25878 0.26267 0.26642 0.27443 Eigenvalues --- 0.28886 0.29189 0.29845 0.30784 0.32110 Eigenvalues --- 0.32617 0.32702 0.34068 0.34515 0.34519 Eigenvalues --- 0.34583 0.34671 0.34865 0.35059 0.35194 Eigenvalues --- 0.35471 0.35490 0.35558 0.35649 0.35654 Eigenvalues --- 0.35735 0.35810 0.36055 0.36073 0.36236 Eigenvalues --- 0.36903 0.40556 0.41498 0.42205 0.42631 Eigenvalues --- 0.42954 0.43573 0.44250 0.45986 0.46398 Eigenvalues --- 0.46601 0.46829 0.47604 0.47781 0.47922 Eigenvalues --- 0.48108 0.49190 0.49615 0.50409 0.52104 Eigenvalues --- 0.52523 0.53563 0.55434 0.56428 0.61353 Eigenvalues --- 0.64322 0.66066 1.29092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.39033651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48621 0.51379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02794 D11 1.05841 -0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97337 -0.00000 0.00000 0.00000 0.00000 1.97338 D14 -2.22346 0.00000 0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 -0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 -0.00000 -0.00000 -0.00000 1.25050 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 0.00000 -0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 0.00000 -0.00000 -0.00000 -0.00000 0.06359 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 -0.00000 -0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00001 -0.00000 -0.00001 1.93000 D64 -1.22226 -0.00000 -0.00001 -0.00000 -0.00001 -1.22227 D65 -2.17095 -0.00000 -0.00001 -0.00000 -0.00001 -2.17096 D66 0.95997 -0.00000 -0.00001 -0.00000 -0.00001 0.95996 D67 -0.10474 -0.00000 -0.00001 -0.00000 -0.00001 -0.10475 D68 3.02617 -0.00000 -0.00001 -0.00000 -0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92627 -0.00000 -0.00004 0.00000 -0.00004 -2.92630 D90 0.21695 -0.00000 -0.00004 0.00000 -0.00004 0.21692 D91 0.23000 -0.00000 -0.00004 -0.00000 -0.00004 0.22996 D92 -2.90997 -0.00000 -0.00004 -0.00000 -0.00004 -2.91001 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.030045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701262 2.596199 2 9 0 -3.549683 -0.999960 1.766490 3 9 0 -6.991853 -0.956896 -1.399019 4 8 0 -0.814831 0.236525 -1.265610 5 7 0 -2.119244 2.019137 0.700691 6 7 0 1.555788 -1.052665 0.249856 7 7 0 -1.848967 2.725771 -0.421577 8 7 0 -3.658823 3.572152 0.623476 9 7 0 8.633204 0.990228 -1.670502 10 6 0 -1.514160 -0.222351 -0.134560 11 6 0 -0.878708 -1.580826 0.288849 12 6 0 -1.367238 0.817531 1.004059 13 6 0 -2.998765 -0.433027 -0.467693 14 6 0 -0.818959 -2.561850 -0.886514 15 6 0 0.489516 -1.408361 0.897827 16 6 0 -3.943041 -0.806166 0.487318 17 6 0 -3.470916 -0.247431 -1.767011 18 6 0 2.659047 -0.984247 1.074821 19 6 0 -5.286132 -0.988493 0.208125 20 6 0 -4.810071 -0.419743 -2.100282 21 6 0 -3.203851 2.529764 1.300510 22 6 0 2.417615 -1.300343 2.383224 23 6 0 -5.695389 -0.787371 -1.100677 24 6 0 3.954101 -0.573981 0.498417 25 6 0 -2.799306 3.644592 -0.421988 26 6 0 5.152287 -0.726596 1.207327 27 6 0 3.990546 -0.017012 -0.785813 28 6 0 6.357725 -0.323920 0.655566 29 6 0 5.190585 0.387165 -1.349147 30 6 0 6.379793 0.236080 -0.627264 31 6 0 7.625997 0.652871 -1.204336 32 1 0 -1.530184 -1.997608 1.061718 33 1 0 -0.313095 1.081632 1.107599 34 1 0 -1.735289 0.429389 1.952634 35 1 0 -0.160355 -2.178880 -1.666807 36 1 0 -1.815121 -2.714656 -1.308422 37 1 0 -0.436393 -3.527057 -0.546636 38 1 0 -1.012756 1.183322 -1.366074 39 1 0 -2.758121 0.033446 -2.532432 40 1 0 -5.983029 -1.275013 0.985246 41 1 0 -5.163972 -0.273235 -3.113409 42 1 0 -3.613212 2.120653 2.212735 43 1 0 3.102533 -1.307167 3.218085 44 1 0 -2.866920 4.390555 -1.200611 45 1 0 5.152793 -1.174221 2.194875 46 1 0 3.064267 0.097157 -1.336139 47 1 0 7.280726 -0.446876 1.210477 48 1 0 5.210247 0.820065 -2.342832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599871 4.266373 6.292666 0.000000 5 N 5.073745 3.506712 6.083409 2.957286 0.000000 6 N 2.560113 5.326236 8.705752 3.094912 4.810934 7 N 5.960628 4.643399 6.400524 2.824567 1.353465 8 N 7.159256 4.714086 5.975940 4.773190 2.188177 9 N 9.348027 12.813919 15.748251 9.486695 11.058769 10 C 3.851059 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107239 6.372498 2.392318 3.829919 12 C 3.663066 2.940687 6.368647 2.407097 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855133 14 C 3.920864 4.115189 6.398683 2.823939 5.019502 15 C 1.745041 4.151686 7.839018 3.014537 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369584 17 C 6.251327 3.613604 3.610506 2.745979 3.613018 18 C 2.534341 6.247158 9.962956 4.362996 5.656179 19 C 6.542593 2.333214 2.343800 4.864678 4.395183 20 C 7.400049 4.108181 2.353821 4.133921 4.586298 21 C 5.942895 3.577107 5.813194 4.189431 1.340483 22 C 1.715558 6.006600 10.146990 5.111229 5.867961 23 C 7.497709 3.587463 1.341106 4.989529 4.889808 24 C 3.981610 7.622089 11.115790 5.148925 6.606868 25 C 7.097828 5.188869 6.301248 4.032959 2.089257 26 C 4.705625 8.724201 12.422810 6.530660 7.789153 27 C 4.968941 8.020941 11.039587 4.835922 6.609473 28 C 6.079612 9.992393 13.521583 7.446515 8.794940 29 C 6.287201 9.382089 12.256459 6.007886 7.765229 30 C 6.759435 10.288457 13.446922 7.222887 8.785009 31 C 8.190470 11.681331 14.707508 8.451312 10.023250 32 H 2.775271 2.360166 6.080143 3.304472 4.075730 33 H 3.334497 3.904186 7.419201 2.568670 2.075251 34 H 3.346097 2.317265 6.386457 3.352840 2.059632 35 H 4.387975 4.966379 6.945093 2.534459 5.202465 36 H 4.787572 3.924789 5.467767 3.116389 5.151487 37 H 3.827531 4.629184 7.092696 3.850284 5.928581 38 H 5.212917 4.584286 6.350687 0.972467 2.488859 39 H 6.458473 4.491685 4.493316 2.328617 3.847625 40 H 6.949004 2.570441 2.608380 5.836211 5.085393 41 H 8.352869 5.191095 2.597628 4.752814 5.391910 42 H 5.822988 3.152998 5.825057 4.845591 2.128032 43 H 2.452441 6.815680 11.105718 6.150793 6.683452 44 H 8.043872 6.190922 6.756454 4.633709 3.130110 45 H 4.439283 8.714756 12.667112 7.041143 8.081624 46 H 4.898208 7.387442 10.111406 3.882242 5.891644 47 H 6.780241 10.858766 14.518130 8.493296 9.731420 48 H 7.108251 9.845578 12.366876 6.148374 8.026347 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.980021 2.254789 0.000000 9 N 7.612556 10.698030 12.768031 0.000000 10 C 3.203401 2.980923 4.424076 10.334335 0.000000 11 C 2.491434 4.471341 5.864656 10.046186 1.558374 12 C 3.551132 2.430202 3.603352 10.353355 1.548998 13 C 4.652179 3.361869 4.203306 11.780285 1.536037 14 C 3.034534 5.407034 6.926101 10.127946 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546990 16 C 5.509471 4.205451 4.389646 12.885851 2.574302 17 C 5.475756 3.644290 4.509873 12.167615 2.548415 18 C 1.379286 6.027075 7.802562 6.864831 4.411207 19 C 6.842347 5.099646 4.860055 14.184234 3.864217 20 C 6.815269 4.634701 4.967842 13.523845 3.842662 21 C 6.049119 2.199935 1.323611 12.300934 3.533924 22 C 2.314163 6.502325 7.985050 7.766142 4.791676 23 C 7.380642 5.253409 5.111335 14.449676 4.328429 24 C 2.458217 6.738721 8.669641 5.389338 5.515994 25 C 6.440686 1.321883 1.355364 11.802827 4.085029 26 C 3.736025 7.974317 9.821190 4.831787 6.818830 27 C 2.841344 6.461845 8.566273 4.832337 5.546899 28 C 4.873835 8.821034 10.747634 3.509328 7.912092 29 C 4.223940 7.475611 9.609756 3.509784 6.841078 30 C 5.069638 8.599614 10.652114 2.595178 7.922589 31 C 6.470778 9.730599 11.798739 1.159995 9.244074 32 H 3.327951 4.961058 5.978744 10.940139 2.140765 33 H 2.963726 2.720382 4.198924 9.368163 2.164691 34 H 3.990880 3.305023 3.917092 10.997605 2.197736 35 H 2.808398 5.334568 7.110488 9.347190 2.829943 36 H 4.068595 5.512340 6.830477 11.091653 2.771301 37 H 3.275026 6.411620 7.883653 10.194436 3.500352 38 H 3.769387 1.992605 4.082461 9.652695 1.934929 39 H 5.246958 3.539900 4.826330 11.463885 2.713423 40 H 7.577862 5.922491 5.387747 15.027262 4.725764 41 H 7.554749 5.218166 5.569271 13.929838 4.711396 42 H 6.375061 3.227743 2.152829 12.896980 3.924981 43 H 3.356721 7.350448 8.732450 7.730759 5.807832 44 H 7.161902 2.101101 2.150392 12.001495 4.923955 45 H 4.091005 8.430919 10.131235 5.633759 7.126050 46 H 2.472444 5.646760 7.817648 5.649995 4.744246 47 H 5.836496 9.802070 11.669228 3.492063 8.899975 48 H 4.856359 7.560122 9.748506 3.492509 7.154073 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837932 4.492072 17 C 3.567078 3.638466 1.394848 3.628317 4.912651 18 C 3.672788 4.411619 5.890163 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.860999 5.831816 20 C 4.744646 4.798007 2.438514 4.689437 6.168601 21 C 4.829772 2.528393 3.456404 6.032853 5.414050 22 C 3.915460 4.551110 6.182001 4.770534 2.436316 23 C 5.075506 5.073313 2.792492 5.193669 6.529371 24 C 4.941022 5.523462 7.021081 5.352734 3.585955 25 C 5.612395 3.475155 4.082749 6.531269 6.171757 26 C 6.160050 6.702974 8.326555 6.588483 4.722503 27 C 5.225902 5.710163 7.008904 5.442213 4.126464 28 C 7.353928 7.816611 9.424304 7.674056 5.972485 29 C 6.587286 6.980533 8.277386 6.710092 5.511158 30 C 7.538319 7.938249 9.403750 7.727720 6.302813 31 C 8.919025 9.261879 10.705483 9.041722 7.719918 32 H 1.093368 2.820440 2.635098 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624548 34 H 2.746429 1.088995 2.863235 4.224681 3.072409 35 H 2.167554 4.191488 3.541532 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780720 3.754848 39 H 3.754690 3.880221 2.130412 3.633862 4.938890 40 H 5.160676 5.067999 3.424297 5.641547 6.474508 41 H 5.625712 5.706005 3.422495 5.392212 7.024276 42 H 4.987965 2.864162 3.752801 6.272082 5.569138 43 H 4.950313 5.421726 7.181568 5.813782 3.495954 44 H 6.467524 4.458264 4.880727 7.254566 7.021149 45 H 6.338554 6.920688 8.607353 6.861654 4.845957 46 H 4.582932 5.062974 6.147816 4.727782 3.726464 47 H 8.289246 8.742346 10.415583 8.629912 6.866057 48 H 7.054460 7.380041 8.513182 7.064669 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796716 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512280 4.146544 6.839063 4.231705 4.779636 22 C 6.655570 7.280651 1.367525 8.010994 8.550832 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900562 7.769793 1.475712 9.254080 9.142633 25 C 4.684465 4.172288 7.311648 5.295924 4.835149 26 C 9.124129 9.134326 2.510018 10.489403 10.501572 27 C 8.073749 7.529227 2.484027 9.380215 8.907350 28 C 10.313421 10.123088 3.780479 11.671386 11.503197 29 C 9.392538 8.694764 3.763652 10.680783 10.061233 30 C 10.435012 9.928206 4.269689 11.759730 11.305438 31 C 11.782747 11.147584 5.704849 13.092447 12.514352 32 H 2.751608 3.851139 4.310073 3.981718 4.821365 33 H 4.138241 4.472318 3.619746 5.461278 5.724283 34 H 2.923682 4.160078 4.698841 4.202640 5.157658 35 H 4.564352 3.834104 4.110073 5.586231 4.990222 36 H 3.375656 3.006519 5.356523 4.162627 3.855306 37 H 4.557289 4.631802 4.321660 5.525752 5.585541 38 H 3.997461 2.872344 4.913091 5.045455 4.186703 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413520 4.633190 7.090591 4.060038 5.146668 43 H 7.572860 8.317720 2.212360 8.918022 9.575064 44 H 5.568936 4.711320 8.037562 6.063932 5.265379 45 H 9.262041 9.535399 2.740324 10.627926 10.875488 46 H 7.296804 6.558430 2.673268 8.561106 7.928196 47 H 11.252777 11.158092 4.654791 12.618397 12.535917 48 H 9.717873 8.765484 4.630823 10.952271 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887879 0.000000 23 C 4.793417 8.844294 0.000000 24 C 7.843014 2.537890 9.783419 0.000000 25 C 2.091290 7.716078 5.337622 8.015735 0.000000 26 C 8.968702 3.031559 11.090656 1.400533 9.218990 27 C 7.911900 3.763488 9.721621 1.400282 7.722811 28 C 9.999160 4.411651 12.189205 2.421700 10.037999 29 C 9.059689 4.946477 10.951972 2.422021 8.678065 30 C 10.041092 5.207925 12.127719 2.794161 9.793669 31 C 11.273091 6.619129 13.399416 4.229344 10.874254 32 H 4.832730 4.221098 4.846603 5.693979 5.970466 33 H 3.238946 3.841589 6.110543 4.617480 3.884539 34 H 2.644526 4.519291 5.146417 5.957404 4.136241 35 H 6.343435 4.880626 5.735276 4.918602 6.513560 36 H 6.019887 5.791769 4.337517 6.413352 6.495723 37 H 6.910561 4.657004 5.955659 5.393443 7.551916 38 H 3.704656 5.656259 5.087349 5.588748 3.184479 39 H 4.595838 7.261606 3.369154 7.389786 4.182828 40 H 4.722240 8.516208 2.161390 9.973716 6.026517 41 H 5.584045 9.420636 2.144255 9.811982 5.308932 42 H 1.080325 6.935644 4.875527 8.213657 3.150650 43 H 7.626901 1.079885 9.814547 2.942673 8.520666 44 H 3.135550 8.553158 5.900944 8.605792 1.080411 45 H 9.184383 2.744554 11.344309 2.162202 9.659441 46 H 7.222105 4.025521 8.807349 2.146585 6.913859 47 H 10.899305 5.074799 13.184723 3.404352 11.000549 48 H 9.327061 5.884771 11.093227 3.404991 8.707499 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803829 6.149357 8.073741 7.527824 8.391052 33 H 5.757607 4.828391 6.832258 6.066991 6.965591 34 H 7.023566 6.362669 8.230840 7.672762 8.517499 35 H 6.212402 4.762332 7.163774 5.942900 7.048845 36 H 7.669821 6.423097 8.738895 7.661780 8.736557 37 H 6.492481 5.654680 7.606931 6.901306 7.786404 38 H 6.948232 5.177889 7.789916 6.254246 7.489518 39 H 8.782825 6.971207 9.663834 8.044079 9.336605 40 H 11.151024 10.207419 12.381739 11.535245 12.558780 41 H 11.193726 9.449262 12.122592 10.524523 11.819426 42 H 9.271011 8.448552 10.383655 9.653954 10.558284 43 H 2.929454 4.299333 4.257881 5.300031 5.282873 44 H 9.812802 8.162325 10.524531 8.998477 10.153329 45 H 1.084260 3.402124 2.131747 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279979 3.311363 0.000000 34 H 9.881805 2.593475 1.778241 0.000000 35 H 8.298191 3.058453 4.283876 4.731156 0.000000 36 H 10.024260 2.492571 4.743947 4.530549 1.775879 37 H 9.105300 2.474347 4.898133 4.856639 1.774418 38 H 8.656534 4.034875 2.572727 3.479122 3.481585 39 H 10.487013 4.307078 4.508511 4.617226 3.520239 40 H 13.918211 4.511743 6.141408 4.678047 6.461725 41 H 12.964780 5.797375 6.571421 6.157462 5.546199 42 H 11.838520 4.756461 3.632033 2.540595 6.742333 43 H 6.622785 5.156423 4.671940 5.293535 5.938728 44 H 11.138743 6.907505 4.774812 5.187907 7.120415 45 H 4.583627 6.828190 6.012235 7.076433 6.644657 46 H 4.597344 5.589878 4.283412 5.827704 3.960792 47 H 2.675813 8.947571 7.746808 9.088848 8.163840 48 H 2.675812 8.060003 6.517760 8.175826 6.188219 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815739 0.000000 39 H 3.152699 4.691587 2.393514 0.000000 40 H 4.970406 6.179283 6.022933 4.948349 0.000000 41 H 4.520322 6.286946 4.733638 2.493933 4.298068 42 H 6.245949 7.042935 4.522038 5.253972 4.318947 43 H 6.830345 5.623613 6.644746 8.319433 9.355963 44 H 7.183448 8.308052 3.708321 4.557410 6.825450 45 H 7.949707 6.655126 7.500156 9.294538 11.201780 46 H 5.631651 5.100280 4.219332 5.944357 9.440616 47 H 9.706807 8.492872 8.836175 10.724669 13.291491 48 H 7.932217 7.349036 6.309658 8.009346 11.864017 41 42 43 44 45 41 H 0.000000 42 H 6.041801 0.000000 43 H 10.463839 7.606702 0.000000 44 H 5.539511 4.166573 9.360731 0.000000 45 H 11.637237 9.364793 2.295255 10.334982 0.000000 46 H 8.426137 7.828011 4.765978 7.323293 4.294927 47 H 13.175607 11.237197 4.714645 11.497339 2.454825 48 H 10.460092 10.014896 6.315961 8.904701 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238944823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817777762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 837. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 837. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003482 -0.000002291 2 9 0.000000375 -0.000002252 -0.000000407 3 9 -0.000000334 0.000002007 0.000000470 4 8 -0.000000259 0.000001665 0.000000621 5 7 0.000000292 -0.000000931 0.000003216 6 7 0.000000242 -0.000000365 -0.000001631 7 7 -0.000000077 0.000000577 0.000004160 8 7 0.000000274 -0.000000719 0.000005612 9 7 -0.000000467 0.000001900 -0.000000503 10 6 -0.000000020 0.000000193 0.000000144 11 6 0.000000013 -0.000000389 -0.000001796 12 6 0.000000260 -0.000001289 0.000001534 13 6 -0.000000132 0.000000671 0.000000228 14 6 -0.000000271 0.000001151 -0.000003075 15 6 0.000000030 -0.000001281 -0.000001768 16 6 0.000000091 -0.000000578 0.000000024 17 6 -0.000000400 0.000002391 0.000000584 18 6 0.000000328 -0.000001526 -0.000001735 19 6 0.000000059 -0.000000148 0.000000056 20 6 -0.000000488 0.000002864 0.000000671 21 6 0.000000378 -0.000001651 0.000004221 22 6 0.000000540 -0.000003213 -0.000002312 23 6 -0.000000289 0.000001591 0.000000348 24 6 0.000000043 -0.000000803 -0.000001581 25 6 0.000000009 0.000000599 0.000005591 26 6 0.000000120 -0.000001815 -0.000002107 27 6 -0.000000180 0.000000881 -0.000000671 28 6 0.000000157 -0.000001231 -0.000001551 29 6 -0.000000606 0.000001665 -0.000000659 30 6 -0.000000311 0.000000555 -0.000000932 31 6 0.000000279 0.000001510 -0.000001025 32 1 0.000000198 -0.000001391 -0.000002159 33 1 0.000000309 -0.000001492 0.000001619 34 1 0.000000463 -0.000002575 0.000001095 35 1 -0.000000427 0.000002178 -0.000002731 36 1 -0.000000371 0.000001744 -0.000003048 37 1 -0.000000212 0.000000697 -0.000004436 38 1 -0.000000287 0.000001787 0.000001922 39 1 -0.000000570 0.000003373 0.000000794 40 1 0.000000192 -0.000001158 -0.000000184 41 1 -0.000000712 0.000004210 0.000000949 42 1 0.000000566 -0.000002863 0.000003778 43 1 0.000000694 -0.000004366 -0.000002334 44 1 -0.000000152 0.000001619 0.000006581 45 1 0.000000509 -0.000003131 -0.000002649 46 1 -0.000000260 0.000001706 -0.000000438 47 1 0.000000331 -0.000001885 -0.000002181 48 1 -0.000000476 0.000003000 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006581 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000092 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 107 DE= -1.50D-11 DEPred=-2.03D-11 R= 7.39D-01 Trust test= 7.39D-01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00126 0.00320 0.00384 0.00530 0.00631 Eigenvalues --- 0.00885 0.00993 0.01177 0.01484 0.01510 Eigenvalues --- 0.01746 0.01884 0.01960 0.02089 0.02103 Eigenvalues --- 0.02148 0.02162 0.02183 0.02199 0.02207 Eigenvalues --- 0.02211 0.02217 0.02230 0.02250 0.02258 Eigenvalues --- 0.02275 0.02286 0.02302 0.02321 0.02479 Eigenvalues --- 0.02519 0.02702 0.02934 0.03571 0.03956 Eigenvalues --- 0.04966 0.05239 0.05369 0.05600 0.05614 Eigenvalues --- 0.05711 0.06086 0.06473 0.06573 0.07003 Eigenvalues --- 0.07698 0.08438 0.08571 0.09323 0.12305 Eigenvalues --- 0.14721 0.15057 0.15503 0.15935 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16026 0.16103 0.16182 0.16467 0.17104 Eigenvalues --- 0.17525 0.19447 0.21089 0.21979 0.22257 Eigenvalues --- 0.22868 0.23146 0.23397 0.23916 0.24061 Eigenvalues --- 0.24325 0.24781 0.24855 0.25050 0.25298 Eigenvalues --- 0.25400 0.25926 0.26263 0.26592 0.27562 Eigenvalues --- 0.28906 0.29251 0.29900 0.30657 0.32102 Eigenvalues --- 0.32675 0.32737 0.34189 0.34516 0.34521 Eigenvalues --- 0.34587 0.34670 0.34871 0.35112 0.35212 Eigenvalues --- 0.35468 0.35490 0.35558 0.35652 0.35654 Eigenvalues --- 0.35732 0.35807 0.36055 0.36069 0.36268 Eigenvalues --- 0.37043 0.40846 0.41508 0.42331 0.42676 Eigenvalues --- 0.43026 0.43580 0.44267 0.45969 0.46233 Eigenvalues --- 0.46613 0.46838 0.47575 0.47775 0.47932 Eigenvalues --- 0.48132 0.49241 0.50001 0.50414 0.52003 Eigenvalues --- 0.52509 0.53582 0.55430 0.56444 0.61388 Eigenvalues --- 0.64138 0.66362 1.29026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.00966364D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33809 0.66191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 -0.00000 0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 -0.00000 0.00000 -0.00000 -0.75743 D7 1.35575 0.00000 -0.00000 0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 -0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 0.00000 0.00983 D10 -1.02794 0.00000 0.00000 -0.00000 0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 -0.00000 0.00000 0.00000 1.97338 D14 -2.22345 -0.00000 -0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 -0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 -0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 -0.00000 0.00000 1.14876 D51 -1.99928 0.00000 0.00000 -0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00000 0.00000 -0.96993 D53 2.16520 -0.00000 0.00000 -0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00001 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00001 -1.22227 D65 -2.17096 0.00000 0.00000 0.00000 0.00001 -2.17095 D66 0.95996 0.00000 0.00000 0.00000 0.00001 0.95997 D67 -0.10475 0.00000 0.00000 0.00000 0.00001 -0.10474 D68 3.02617 0.00000 0.00000 0.00000 0.00001 3.02617 D69 -0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92630 0.00000 0.00002 0.00000 0.00003 -2.92628 D90 0.21692 0.00000 0.00002 0.00000 0.00003 0.21694 D91 0.22996 0.00000 0.00003 0.00000 0.00003 0.22999 D92 -2.91001 0.00000 0.00003 0.00000 0.00003 -2.90998 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12349 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.053899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701269 2.596200 2 9 0 -3.549681 -0.999948 1.766495 3 9 0 -6.991856 -0.956896 -1.399008 4 8 0 -0.814832 0.236515 -1.265616 5 7 0 -2.119238 2.019138 0.700680 6 7 0 1.555786 -1.052667 0.249857 7 7 0 -1.848962 2.725767 -0.421592 8 7 0 -3.658814 3.572155 0.623462 9 7 0 8.633200 0.990245 -1.670492 10 6 0 -1.514160 -0.222355 -0.134563 11 6 0 -0.878709 -1.580829 0.288851 12 6 0 -1.367233 0.817532 1.004052 13 6 0 -2.998765 -0.433029 -0.467692 14 6 0 -0.818962 -2.561856 -0.886509 15 6 0 0.489515 -1.408364 0.897829 16 6 0 -3.943040 -0.806161 0.487323 17 6 0 -3.470918 -0.247440 -1.767010 18 6 0 2.659046 -0.984250 1.074822 19 6 0 -5.286132 -0.988486 0.208133 20 6 0 -4.810074 -0.419752 -2.100277 21 6 0 -3.203842 2.529770 1.300500 22 6 0 2.417615 -1.300349 2.383224 23 6 0 -5.695391 -0.787372 -1.100669 24 6 0 3.954099 -0.573981 0.498419 25 6 0 -2.799300 3.644589 -0.422004 26 6 0 5.152289 -0.726624 1.207316 27 6 0 3.990539 -0.016979 -0.785797 28 6 0 6.357726 -0.323944 0.655558 29 6 0 5.190578 0.387202 -1.349129 30 6 0 6.379790 0.236089 -0.627258 31 6 0 7.625993 0.652885 -1.204328 32 1 0 -1.530186 -1.997607 1.061721 33 1 0 -0.313089 1.081631 1.107588 34 1 0 -1.735282 0.429395 1.952629 35 1 0 -0.160357 -2.178891 -1.666803 36 1 0 -1.815124 -2.714662 -1.308417 37 1 0 -0.436397 -3.527063 -0.546628 38 1 0 -1.012756 1.183312 -1.366084 39 1 0 -2.758124 0.033431 -2.532434 40 1 0 -5.983028 -1.275000 0.985257 41 1 0 -5.163976 -0.273248 -3.113405 42 1 0 -3.613201 2.120664 2.212727 43 1 0 3.102534 -1.307173 3.218084 44 1 0 -2.866915 4.390549 -1.200631 45 1 0 5.152797 -1.174277 2.194852 46 1 0 3.064257 0.097212 -1.336113 47 1 0 7.280730 -0.446923 1.210458 48 1 0 5.210237 0.820129 -2.342803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073751 3.506710 6.083410 2.957286 0.000000 6 N 2.560113 5.326233 8.705751 3.094912 4.810928 7 N 5.960636 4.643396 6.400524 2.824567 1.353465 8 N 7.159262 4.714082 5.975940 4.773190 2.188177 9 N 9.348026 12.813912 15.748252 9.486693 11.058753 10 C 3.851062 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107240 6.372497 2.392318 3.829919 12 C 3.663072 2.940686 6.368647 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419614 2.855133 14 C 3.920861 4.115193 6.398685 2.823938 5.019502 15 C 1.745041 4.151685 7.839017 3.014538 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369583 17 C 6.251328 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247155 9.962955 4.362997 5.656176 19 C 6.542592 2.333214 2.343799 4.864677 4.395182 20 C 7.400049 4.108181 2.353821 4.133921 4.586300 21 C 5.942900 3.577103 5.813195 4.189431 1.340483 22 C 1.715558 6.006598 10.146989 5.111233 5.867963 23 C 7.497708 3.587464 1.341106 4.989529 4.889808 24 C 3.981609 7.622085 11.115790 5.148925 6.606860 25 C 7.097834 5.188866 6.301248 4.032959 2.089257 26 C 4.705625 8.724200 12.422810 6.530663 7.789159 27 C 4.968940 8.020932 11.039587 4.835916 6.609446 28 C 6.079611 9.992391 13.521583 7.446517 8.794941 29 C 6.287200 9.382080 12.256458 6.007881 7.765201 30 C 6.759434 10.288451 13.446922 7.222886 8.784996 31 C 8.190469 11.681324 14.707508 8.451311 10.023235 32 H 2.775270 2.360168 6.080140 3.304471 4.075730 33 H 3.334505 3.904185 7.419201 2.568670 2.075251 34 H 3.346101 2.317263 6.386458 3.352839 2.059632 35 H 4.387972 4.966383 6.945096 2.534458 5.202465 36 H 4.787570 3.924795 5.467769 3.116387 5.151487 37 H 3.827526 4.629188 7.092697 3.850283 5.928581 38 H 5.212923 4.584285 6.350686 0.972467 2.488859 39 H 6.458474 4.491685 4.493316 2.328617 3.847627 40 H 6.949002 2.570441 2.608380 5.836211 5.085392 41 H 8.352869 5.191095 2.597629 4.752814 5.391912 42 H 5.822991 3.152995 5.825059 4.845591 2.128032 43 H 2.452442 6.815677 11.105717 6.150797 6.683455 44 H 8.043880 6.190918 6.756453 4.633709 3.130110 45 H 4.439283 8.714757 12.667110 7.041148 8.081642 46 H 4.898205 7.387430 10.111405 3.882230 5.891600 47 H 6.780241 10.858766 14.518129 8.493300 9.731430 48 H 7.108249 9.845566 12.366876 6.148365 8.026308 6 7 8 9 10 6 N 0.000000 7 N 5.130275 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612557 10.698015 12.768011 0.000000 10 C 3.203399 2.980923 4.424076 10.334331 0.000000 11 C 2.491434 4.471341 5.864656 10.046187 1.558374 12 C 3.551126 2.430203 3.603352 10.353342 1.548998 13 C 4.652178 3.361869 4.203306 11.780282 1.536037 14 C 3.034536 5.407033 6.926101 10.127953 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509469 4.205449 4.389644 12.885848 2.574302 17 C 5.475756 3.644290 4.509875 12.167616 2.548415 18 C 1.379286 6.027074 7.802558 6.864831 4.411206 19 C 6.842346 5.099644 4.860053 14.184231 3.864217 20 C 6.815269 4.634701 4.967844 13.523847 3.842662 21 C 6.049113 2.199935 1.323611 12.300915 3.533924 22 C 2.314163 6.502330 7.985052 7.766140 4.791678 23 C 7.380641 5.253409 5.111336 14.449676 4.328429 24 C 2.458217 6.738715 8.669633 5.389338 5.515991 25 C 6.440682 1.321883 1.355364 11.802810 4.085029 26 C 3.736022 7.974325 9.821198 4.831787 6.818831 27 C 2.841347 6.461818 8.566243 4.832338 5.546891 28 C 4.873834 8.821039 10.747637 3.509328 7.912092 29 C 4.223942 7.475583 9.609723 3.509784 6.841070 30 C 5.069638 8.599602 10.652098 2.595178 7.922585 31 C 6.470778 9.730586 11.798721 1.159995 9.244070 32 H 3.327951 4.961058 5.978744 10.940140 2.140764 33 H 2.963718 2.720382 4.198924 9.368147 2.164691 34 H 3.990873 3.305023 3.917091 10.997590 2.197736 35 H 2.808401 5.334567 7.110489 9.347197 2.829943 36 H 4.068597 5.512339 6.830478 11.091660 2.771301 37 H 3.275029 6.411619 7.883653 10.194447 3.500352 38 H 3.769386 1.992605 4.082461 9.652690 1.934929 39 H 5.246958 3.539901 4.826333 11.463887 2.713422 40 H 7.577860 5.922488 5.387744 15.027258 4.725764 41 H 7.554749 5.218167 5.569275 13.929842 4.711396 42 H 6.375054 3.227743 2.152829 12.896961 3.924982 43 H 3.356721 7.350453 8.732453 7.730755 5.807834 44 H 7.161899 2.101101 2.150392 12.001478 4.923954 45 H 4.091000 8.430940 10.131257 5.633760 7.126053 46 H 2.472449 5.646714 7.817599 5.649995 4.744233 47 H 5.836494 9.802083 11.669240 3.492063 8.899977 48 H 4.856363 7.560080 9.748459 3.492509 7.154062 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837935 4.492072 17 C 3.567077 3.638467 1.394848 3.628316 4.912651 18 C 3.672788 4.411615 5.890162 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.861002 5.831815 20 C 4.744645 4.798008 2.438514 4.689437 6.168601 21 C 4.829772 2.528393 3.456405 6.032853 5.414049 22 C 3.915460 4.551111 6.182001 4.770533 2.436316 23 C 5.075506 5.073314 2.792492 5.193671 6.529370 24 C 4.941022 5.523455 7.021079 5.352737 3.585954 25 C 5.612395 3.475155 4.082749 6.531268 6.171757 26 C 6.160047 6.702977 8.326555 6.588476 4.722501 27 C 5.225905 5.710140 7.008899 5.442228 4.126466 28 C 7.353926 7.816611 9.424304 7.674052 5.972484 29 C 6.587289 6.980511 8.277381 6.710107 5.511159 30 C 7.538319 7.938237 9.403747 7.727725 6.302813 31 C 8.919026 9.261866 10.705481 9.041728 7.719918 32 H 1.093368 2.820441 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072406 35 H 2.167554 4.191487 3.541534 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780719 3.754850 39 H 3.754688 3.880222 2.130412 3.633860 4.938890 40 H 5.160677 5.067999 3.424297 5.641550 6.474507 41 H 5.625711 5.706006 3.422494 5.392211 7.024275 42 H 4.987965 2.864162 3.752802 6.272083 5.569136 43 H 4.950313 5.421728 7.181568 5.813781 3.495954 44 H 6.467524 4.458264 4.880726 7.254566 7.021149 45 H 6.338548 6.920701 8.607354 6.861637 4.845954 46 H 4.582937 5.062938 6.147808 4.727809 3.726467 47 H 8.289243 8.742352 10.415584 8.629903 6.866055 48 H 7.054464 7.380010 8.513175 7.064691 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796717 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512279 4.146546 6.839059 4.231705 4.779639 22 C 6.655569 7.280652 1.367525 8.010992 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769793 1.475712 9.254077 9.142633 25 C 4.684463 4.172290 7.311647 5.295922 4.835150 26 C 9.124129 9.134327 2.510017 10.489402 10.501572 27 C 8.073743 7.529226 2.484027 9.380211 8.907350 28 C 10.313419 10.123089 3.780479 11.671385 11.503198 29 C 9.392532 8.694763 3.763652 10.680778 10.061234 30 C 10.435008 9.928206 4.269688 11.759727 11.305439 31 C 11.782743 11.147585 5.704849 13.092445 12.514353 32 H 2.751608 3.851136 4.310072 3.981717 4.821362 33 H 4.138240 4.472318 3.619741 5.461278 5.724284 34 H 2.923682 4.160079 4.698836 4.202640 5.157659 35 H 4.564355 3.834105 4.110074 5.586234 4.990224 36 H 3.375661 3.006518 5.356524 4.162631 3.855306 37 H 4.557292 4.631801 4.321662 5.525754 5.585540 38 H 3.997460 2.872343 4.913092 5.045454 4.186702 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413519 4.633192 7.090586 4.060038 5.146671 43 H 7.572859 8.317721 2.212360 8.918020 9.575064 44 H 5.568934 4.711321 8.037561 6.063930 5.265380 45 H 9.262042 9.535399 2.740323 10.627925 10.875488 46 H 7.296795 6.558428 2.673268 8.561100 7.928196 47 H 11.252777 11.158093 4.654791 12.618397 12.535918 48 H 9.717866 8.765483 4.630822 10.952265 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793418 8.844293 0.000000 24 C 7.843005 2.537890 9.783418 0.000000 25 C 2.091290 7.716082 5.337622 8.015729 0.000000 26 C 8.968707 3.031560 11.090655 1.400533 9.218999 27 C 7.911870 3.763485 9.721620 1.400282 7.722781 28 C 9.999161 4.411651 12.189205 2.421700 10.038004 29 C 9.059659 4.946475 10.951971 2.422021 8.678034 30 C 10.041076 5.207924 12.127719 2.794161 9.793655 31 C 11.273074 6.619128 13.399416 4.229344 10.874238 32 H 4.832731 4.221098 4.846600 5.693979 5.970466 33 H 3.238946 3.841592 6.110544 4.617471 3.884539 34 H 2.644526 4.519290 5.146417 5.957395 4.136241 35 H 6.343435 4.880625 5.735279 4.918605 6.513560 36 H 6.019888 5.791768 4.337519 6.413354 6.495722 37 H 6.910561 4.657002 5.955660 5.393447 7.551916 38 H 3.704656 5.656265 5.087348 5.588748 3.184479 39 H 4.595841 7.261607 3.369155 7.389788 4.182830 40 H 4.722238 8.516206 2.161390 9.973713 6.026514 41 H 5.584048 9.420637 2.144255 9.811983 5.308934 42 H 1.080325 6.935643 4.875529 8.213647 3.150650 43 H 7.626903 1.079885 9.814546 2.942671 8.520671 44 H 3.135550 8.553163 5.900943 8.605786 1.080411 45 H 9.184402 2.744558 11.344308 2.162202 9.659464 46 H 7.222059 4.025517 8.807347 2.146585 6.913811 47 H 10.899314 5.074800 13.184723 3.404352 11.000563 48 H 9.327017 5.884768 11.093226 3.404991 8.707452 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149359 8.073739 7.527827 8.391052 33 H 5.757611 4.828361 6.832258 6.066963 6.965577 34 H 7.023568 6.362646 8.230838 7.672739 8.517486 35 H 6.212395 4.762350 7.163770 5.942916 7.048851 36 H 7.669814 6.423111 8.738891 7.661794 8.736562 37 H 6.492471 5.654702 7.606926 6.901328 7.786412 38 H 6.948239 5.177876 7.789921 6.254233 7.489514 39 H 8.782827 6.971208 9.663836 8.044080 9.336607 40 H 11.151023 10.207414 12.381738 11.535240 12.558776 41 H 11.193726 9.449264 12.122593 10.524526 11.819428 42 H 9.271015 8.448523 10.383654 9.653923 10.558267 43 H 2.929457 4.299328 4.257881 5.300026 5.282870 44 H 9.812813 8.162296 10.524537 8.998446 10.153316 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279964 3.311365 0.000000 34 H 9.881791 2.593476 1.778241 0.000000 35 H 8.298198 3.058453 4.283874 4.731155 0.000000 36 H 10.024266 2.492571 4.743947 4.530550 1.775879 37 H 9.105310 2.474347 4.898132 4.856639 1.774418 38 H 8.656530 4.034875 2.572727 3.479122 3.481584 39 H 10.487015 4.307076 4.508512 4.617227 3.520238 40 H 13.918207 4.511742 6.141408 4.678046 6.461729 41 H 12.964784 5.797372 6.571422 6.157463 5.546200 42 H 11.838502 4.756461 3.632033 2.540595 6.742333 43 H 6.622782 5.156423 4.671944 5.293535 5.938727 44 H 11.138728 6.907505 4.774812 5.187908 7.120415 45 H 4.583628 6.828185 6.012252 7.076444 6.644640 46 H 4.597344 5.589882 4.283366 5.827671 3.960825 47 H 2.675813 8.947568 7.746815 9.088851 8.163830 48 H 2.675813 8.060007 6.517723 8.175796 6.188245 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815738 0.000000 39 H 3.152695 4.691584 2.393514 0.000000 40 H 4.970412 6.179286 6.022932 4.948349 0.000000 41 H 4.520320 6.286944 4.733638 2.493934 4.298068 42 H 6.245952 7.042935 4.522038 5.253975 4.318946 43 H 6.830344 5.623611 6.644752 8.319435 9.355960 44 H 7.183447 8.308051 3.708321 4.557413 6.825447 45 H 7.949692 6.655103 7.500169 9.294539 11.201780 46 H 5.631675 5.100317 4.219307 5.944357 9.440609 47 H 9.706798 8.492859 8.836184 10.724671 13.291490 48 H 7.932238 7.349068 6.309638 8.009347 11.864010 41 42 43 44 45 41 H 0.000000 42 H 6.041804 0.000000 43 H 10.463840 7.606702 0.000000 44 H 5.539513 4.166573 9.360737 0.000000 45 H 11.637236 9.364810 2.295265 10.335007 0.000000 46 H 8.426140 7.827968 4.765971 7.323244 4.294927 47 H 13.175609 11.237205 4.714648 11.497355 2.454826 48 H 10.460096 10.014854 6.315955 8.904653 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241451814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820284677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2865 1257. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000003509 -0.000002315 2 9 0.000000390 -0.000002277 -0.000000364 3 9 -0.000000351 0.000002007 0.000000456 4 8 -0.000000287 0.000001666 0.000000614 5 7 0.000000172 -0.000000872 0.000003311 6 7 -0.000000097 -0.000000452 -0.000001603 7 7 0.000000051 0.000000583 0.000004126 8 7 0.000000258 -0.000000766 0.000005720 9 7 -0.000000357 0.000001922 -0.000000558 10 6 -0.000000022 0.000000151 0.000000195 11 6 0.000000020 -0.000000364 -0.000001748 12 6 0.000000278 -0.000001346 0.000001499 13 6 -0.000000106 0.000000671 0.000000241 14 6 -0.000000265 0.000001160 -0.000003073 15 6 0.000000287 -0.000001166 -0.000001924 16 6 0.000000099 -0.000000557 -0.000000088 17 6 -0.000000404 0.000002397 0.000000602 18 6 0.000000156 -0.000001522 -0.000001844 19 6 0.000000003 -0.000000164 0.000000009 20 6 -0.000000497 0.000002874 0.000000673 21 6 0.000000385 -0.000001678 0.000004182 22 6 0.000000516 -0.000003260 -0.000002059 23 6 -0.000000238 0.000001579 0.000000420 24 6 0.000000168 -0.000000807 -0.000001542 25 6 -0.000000017 0.000000597 0.000005558 26 6 0.000000321 -0.000001736 -0.000002001 27 6 -0.000000176 0.000000883 -0.000000887 28 6 0.000000132 -0.000001047 -0.000001808 29 6 -0.000000209 0.000001587 -0.000000549 30 6 -0.000000141 0.000000608 -0.000001036 31 6 -0.000000282 0.000001340 -0.000000766 32 1 0.000000199 -0.000001397 -0.000002173 33 1 0.000000277 -0.000001480 0.000001615 34 1 0.000000473 -0.000002556 0.000001079 35 1 -0.000000441 0.000002170 -0.000002714 36 1 -0.000000369 0.000001743 -0.000003049 37 1 -0.000000218 0.000000702 -0.000004439 38 1 -0.000000260 0.000001806 0.000001907 39 1 -0.000000575 0.000003387 0.000000798 40 1 0.000000208 -0.000001170 -0.000000188 41 1 -0.000000719 0.000004225 0.000000945 42 1 0.000000579 -0.000002844 0.000003732 43 1 0.000000722 -0.000004369 -0.000002311 44 1 -0.000000140 0.000001636 0.000006570 45 1 0.000000473 -0.000003059 -0.000002614 46 1 -0.000000311 0.000001632 -0.000000460 47 1 0.000000265 -0.000001822 -0.000002146 48 1 -0.000000513 0.000002894 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000028 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 108 DE= 2.18D-11 DEPred=-4.05D-11 R=-5.38D-01 Trust test=-5.38D-01 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00179 0.00306 0.00371 0.00521 0.00622 Eigenvalues --- 0.00894 0.00970 0.01216 0.01479 0.01510 Eigenvalues --- 0.01747 0.01880 0.01956 0.02083 0.02104 Eigenvalues --- 0.02145 0.02163 0.02171 0.02196 0.02207 Eigenvalues --- 0.02212 0.02215 0.02230 0.02250 0.02259 Eigenvalues --- 0.02275 0.02286 0.02303 0.02321 0.02480 Eigenvalues --- 0.02522 0.02699 0.02926 0.03436 0.03955 Eigenvalues --- 0.04963 0.05253 0.05260 0.05523 0.05611 Eigenvalues --- 0.05705 0.05995 0.06455 0.06548 0.07002 Eigenvalues --- 0.07729 0.08517 0.08604 0.09323 0.12278 Eigenvalues --- 0.14532 0.15293 0.15420 0.15937 0.15994 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16012 Eigenvalues --- 0.16024 0.16106 0.16185 0.16471 0.17129 Eigenvalues --- 0.17534 0.19394 0.20906 0.21979 0.22149 Eigenvalues --- 0.22836 0.22901 0.23283 0.23909 0.24149 Eigenvalues --- 0.24210 0.24754 0.24857 0.25032 0.25283 Eigenvalues --- 0.25416 0.25925 0.26266 0.26650 0.27353 Eigenvalues --- 0.28870 0.29146 0.29831 0.30900 0.32223 Eigenvalues --- 0.32379 0.32672 0.33738 0.34514 0.34523 Eigenvalues --- 0.34588 0.34674 0.34893 0.35066 0.35227 Eigenvalues --- 0.35468 0.35490 0.35564 0.35647 0.35659 Eigenvalues --- 0.35734 0.35816 0.36058 0.36084 0.36148 Eigenvalues --- 0.36932 0.40564 0.41466 0.42211 0.42653 Eigenvalues --- 0.43110 0.43576 0.44173 0.46054 0.46501 Eigenvalues --- 0.46604 0.46825 0.47624 0.47687 0.47906 Eigenvalues --- 0.48147 0.49006 0.49743 0.50392 0.52200 Eigenvalues --- 0.52557 0.53519 0.55449 0.56416 0.61356 Eigenvalues --- 0.64412 0.66100 1.29263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.97971396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76553 0.23447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02794 D11 1.05841 0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 -0.00000 -0.00000 -0.00000 1.97338 D14 -2.22345 0.00000 -0.00000 -0.00000 -0.00000 -2.22345 D15 -0.16033 -0.00000 -0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 0.00000 -0.00000 0.06359 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 -0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 0.00000 -0.00000 0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 D64 -1.22227 -0.00000 -0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 -0.00000 -0.00000 0.00000 -0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00000 0.95997 D67 -0.10474 -0.00000 -0.00000 0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92628 -0.00000 -0.00001 0.00000 -0.00001 -2.92628 D90 0.21694 -0.00000 -0.00001 0.00000 -0.00001 0.21694 D91 0.22999 -0.00000 -0.00001 -0.00000 -0.00001 0.22998 D92 -2.90998 -0.00000 -0.00001 -0.00000 -0.00001 -2.90999 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.153898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701267 2.596200 2 9 0 -3.549682 -0.999951 1.766494 3 9 0 -6.991855 -0.956897 -1.399012 4 8 0 -0.814832 0.236518 -1.265614 5 7 0 -2.119240 2.019138 0.700683 6 7 0 1.555786 -1.052666 0.249857 7 7 0 -1.848963 2.725769 -0.421588 8 7 0 -3.658817 3.572154 0.623465 9 7 0 8.633202 0.990240 -1.670496 10 6 0 -1.514160 -0.222353 -0.134561 11 6 0 -0.878709 -1.580828 0.288851 12 6 0 -1.367235 0.817532 1.004054 13 6 0 -2.998765 -0.433028 -0.467692 14 6 0 -0.818962 -2.561854 -0.886509 15 6 0 0.489515 -1.408362 0.897829 16 6 0 -3.943041 -0.806162 0.487321 17 6 0 -3.470917 -0.247438 -1.767011 18 6 0 2.659046 -0.984249 1.074822 19 6 0 -5.286132 -0.988489 0.208130 20 6 0 -4.810073 -0.419750 -2.100279 21 6 0 -3.203845 2.529768 1.300502 22 6 0 2.417616 -1.300348 2.383224 23 6 0 -5.695390 -0.787372 -1.100672 24 6 0 3.954100 -0.573981 0.498418 25 6 0 -2.799302 3.644590 -0.422000 26 6 0 5.152289 -0.726618 1.207318 27 6 0 3.990541 -0.016987 -0.785801 28 6 0 6.357726 -0.323940 0.655559 29 6 0 5.190579 0.387193 -1.349134 30 6 0 6.379790 0.236086 -0.627260 31 6 0 7.625994 0.652881 -1.204331 32 1 0 -1.530185 -1.997607 1.061721 33 1 0 -0.313091 1.081632 1.107592 34 1 0 -1.735285 0.429393 1.952631 35 1 0 -0.160357 -2.178888 -1.666803 36 1 0 -1.815124 -2.714661 -1.308417 37 1 0 -0.436396 -3.527061 -0.546629 38 1 0 -1.012756 1.183315 -1.366080 39 1 0 -2.758123 0.033435 -2.532434 40 1 0 -5.983029 -1.275004 0.985254 41 1 0 -5.163974 -0.273245 -3.113407 42 1 0 -3.613206 2.120661 2.212728 43 1 0 3.102534 -1.307172 3.218084 44 1 0 -2.866916 4.390551 -1.200626 45 1 0 5.152796 -1.174264 2.194857 46 1 0 3.064259 0.097200 -1.336119 47 1 0 7.280729 -0.446913 1.210462 48 1 0 5.210239 0.820114 -2.342810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599875 4.266373 6.292666 0.000000 5 N 5.073751 3.506711 6.083410 2.957286 0.000000 6 N 2.560113 5.326234 8.705751 3.094912 4.810930 7 N 5.960634 4.643397 6.400525 2.824567 1.353465 8 N 7.159261 4.714083 5.975940 4.773190 2.188177 9 N 9.348026 12.813915 15.748252 9.486694 11.058758 10 C 3.851062 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107240 6.372497 2.392318 3.829919 12 C 3.663071 2.940686 6.368648 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419614 2.855133 14 C 3.920862 4.115191 6.398684 2.823938 5.019502 15 C 1.745041 4.151685 7.839017 3.014538 4.311871 16 C 5.234255 1.352246 3.588348 3.734388 3.369584 17 C 6.251328 3.613604 3.610506 2.745979 3.613019 18 C 2.534341 6.247156 9.962956 4.362997 5.656177 19 C 6.542593 2.333214 2.343800 4.864677 4.395182 20 C 7.400049 4.108181 2.353821 4.133921 4.586299 21 C 5.942900 3.577104 5.813194 4.189431 1.340483 22 C 1.715558 6.006599 10.146990 5.111232 5.867963 23 C 7.497709 3.587463 1.341106 4.989529 4.889809 24 C 3.981609 7.622087 11.115790 5.148925 6.606863 25 C 7.097833 5.188867 6.301249 4.032959 2.089257 26 C 4.705625 8.724201 12.422810 6.530662 7.789158 27 C 4.968940 8.020935 11.039587 4.835917 6.609453 28 C 6.079612 9.992392 13.521583 7.446516 8.794942 29 C 6.287200 9.382083 12.256458 6.007882 7.765208 30 C 6.759435 10.288453 13.446922 7.222886 8.785000 31 C 8.190470 11.681327 14.707508 8.451311 10.023240 32 H 2.775270 2.360167 6.080141 3.304472 4.075730 33 H 3.334504 3.904185 7.419201 2.568670 2.075251 34 H 3.346101 2.317264 6.386458 3.352840 2.059632 35 H 4.387973 4.966382 6.945094 2.534458 5.202465 36 H 4.787570 3.924793 5.467768 3.116388 5.151487 37 H 3.827527 4.629187 7.092696 3.850283 5.928581 38 H 5.212922 4.584285 6.350686 0.972467 2.488859 39 H 6.458474 4.491685 4.493316 2.328617 3.847627 40 H 6.949003 2.570441 2.608380 5.836211 5.085392 41 H 8.352869 5.191095 2.597628 4.752814 5.391911 42 H 5.822992 3.152996 5.825058 4.845591 2.128032 43 H 2.452441 6.815679 11.105718 6.150796 6.683456 44 H 8.043878 6.190919 6.756454 4.633709 3.130110 45 H 4.439283 8.714758 12.667110 7.041147 8.081639 46 H 4.898206 7.387433 10.111405 3.882233 5.891611 47 H 6.780241 10.858767 14.518129 8.493299 9.731429 48 H 7.108249 9.845569 12.366876 6.148367 8.026318 6 7 8 9 10 6 N 0.000000 7 N 5.130276 0.000000 8 N 6.980017 2.254789 0.000000 9 N 7.612557 10.698019 12.768017 0.000000 10 C 3.203399 2.980923 4.424076 10.334332 0.000000 11 C 2.491434 4.471341 5.864656 10.046187 1.558374 12 C 3.551128 2.430202 3.603351 10.353346 1.548998 13 C 4.652178 3.361869 4.203306 11.780283 1.536037 14 C 3.034535 5.407034 6.926100 10.127951 2.553819 15 C 1.297429 4.929542 6.487641 8.869567 2.546990 16 C 5.509469 4.205450 4.389644 12.885849 2.574302 17 C 5.475755 3.644291 4.509874 12.167615 2.548415 18 C 1.379286 6.027074 7.802560 6.864831 4.411206 19 C 6.842346 5.099645 4.860054 14.184232 3.864217 20 C 6.815268 4.634702 4.967844 13.523846 3.842662 21 C 6.049114 2.199935 1.323611 12.300921 3.533924 22 C 2.314163 6.502329 7.985053 7.766141 4.791678 23 C 7.380641 5.253409 5.111336 14.449676 4.328429 24 C 2.458217 6.738717 8.669636 5.389338 5.515992 25 C 6.440683 1.321883 1.355364 11.802815 4.085029 26 C 3.736023 7.974324 9.821197 4.831787 6.818831 27 C 2.841346 6.461824 8.566251 4.832338 5.546893 28 C 4.873834 8.821038 10.747638 3.509329 7.912092 29 C 4.223942 7.475590 9.609732 3.509784 6.841072 30 C 5.069638 8.599605 10.652103 2.595178 7.922586 31 C 6.470779 9.730590 11.798727 1.159995 9.244072 32 H 3.327951 4.961058 5.978744 10.940140 2.140765 33 H 2.963721 2.720382 4.198924 9.368152 2.164691 34 H 3.990876 3.305023 3.917091 10.997595 2.197736 35 H 2.808400 5.334568 7.110488 9.347195 2.829943 36 H 4.068597 5.512339 6.830477 11.091658 2.771301 37 H 3.275028 6.411619 7.883653 10.194444 3.500352 38 H 3.769386 1.992605 4.082461 9.652691 1.934929 39 H 5.246958 3.539902 4.826332 11.463886 2.713422 40 H 7.577861 5.922490 5.387745 15.027259 4.725764 41 H 7.554748 5.218168 5.569274 13.929840 4.711396 42 H 6.375056 3.227743 2.152829 12.896967 3.924981 43 H 3.356721 7.350452 8.732454 7.730756 5.807834 44 H 7.161900 2.101101 2.150392 12.001483 4.923955 45 H 4.091001 8.430936 10.131253 5.633760 7.126053 46 H 2.472448 5.646725 7.817611 5.649995 4.744236 47 H 5.836494 9.802081 11.669239 3.492063 8.899977 48 H 4.856362 7.560090 9.748471 3.492509 7.154065 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837934 4.492072 17 C 3.567077 3.638467 1.394848 3.628316 4.912651 18 C 3.672788 4.411617 5.890163 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.861000 5.831816 20 C 4.744646 4.798008 2.438514 4.689437 6.168601 21 C 4.829772 2.528393 3.456404 6.032853 5.414049 22 C 3.915460 4.551112 6.182001 4.770533 2.436317 23 C 5.075506 5.073314 2.792492 5.193670 6.529371 24 C 4.941022 5.523457 7.021080 5.352736 3.585954 25 C 5.612395 3.475155 4.082749 6.531268 6.171757 26 C 6.160048 6.702977 8.326555 6.588477 4.722501 27 C 5.225904 5.710146 7.008900 5.442225 4.126466 28 C 7.353927 7.816612 9.424304 7.674052 5.972484 29 C 6.587288 6.980517 8.277382 6.710103 5.511159 30 C 7.538319 7.938241 9.403748 7.727724 6.302813 31 C 8.919026 9.261871 10.705482 9.041726 7.719918 32 H 1.093368 2.820440 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072407 35 H 2.167554 4.191487 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713650 3.780719 3.754849 39 H 3.754689 3.880222 2.130412 3.633860 4.938890 40 H 5.160677 5.067999 3.424297 5.641548 6.474508 41 H 5.625711 5.706006 3.422495 5.392211 7.024275 42 H 4.987965 2.864162 3.752801 6.272083 5.569136 43 H 4.950313 5.421728 7.181569 5.813781 3.495954 44 H 6.467524 4.458264 4.880726 7.254566 7.021149 45 H 6.338549 6.920699 8.607354 6.861641 4.845955 46 H 4.582936 5.062947 6.147810 4.727803 3.726466 47 H 8.289244 8.742351 10.415584 8.629905 6.866055 48 H 7.054463 7.380018 8.513177 7.064686 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796716 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512279 4.146545 6.839061 4.231705 4.779638 22 C 6.655570 7.280652 1.367525 8.010993 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900561 7.769793 1.475712 9.254078 9.142633 25 C 4.684463 4.172290 7.311647 5.295923 4.835150 26 C 9.124129 9.134327 2.510017 10.489403 10.501572 27 C 8.073745 7.529226 2.484027 9.380212 8.907349 28 C 10.313420 10.123089 3.780479 11.671386 11.503197 29 C 9.392533 8.694763 3.763652 10.680779 10.061233 30 C 10.435009 9.928206 4.269688 11.759728 11.305439 31 C 11.782744 11.147584 5.704849 13.092446 12.514353 32 H 2.751608 3.851137 4.310072 3.981717 4.821363 33 H 4.138241 4.472318 3.619743 5.461278 5.724284 34 H 2.923682 4.160079 4.698838 4.202640 5.157659 35 H 4.564354 3.834104 4.110073 5.586233 4.990223 36 H 3.375659 3.006518 5.356523 4.162629 3.855306 37 H 4.557291 4.631801 4.321661 5.525753 5.585540 38 H 3.997460 2.872344 4.913091 5.045455 4.186703 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413519 4.633191 7.090588 4.060037 5.146670 43 H 7.572860 8.317721 2.212360 8.918021 9.575064 44 H 5.568935 4.711321 8.037562 6.063931 5.265380 45 H 9.262042 9.535399 2.740324 10.627926 10.875488 46 H 7.296797 6.558428 2.673268 8.561101 7.928195 47 H 11.252777 11.158093 4.654791 12.618398 12.535918 48 H 9.717868 8.765483 4.630822 10.952267 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887881 0.000000 23 C 4.793418 8.844294 0.000000 24 C 7.843008 2.537890 9.783418 0.000000 25 C 2.091290 7.716082 5.337622 8.015731 0.000000 26 C 8.968707 3.031560 11.090655 1.400533 9.218998 27 C 7.911878 3.763486 9.721620 1.400282 7.722788 28 C 9.999162 4.411651 12.189205 2.421700 10.038004 29 C 9.059667 4.946475 10.951971 2.422021 8.678042 30 C 10.041082 5.207924 12.127719 2.794161 9.793659 31 C 11.273080 6.619128 13.399416 4.229344 10.874243 32 H 4.832730 4.221098 4.846601 5.693979 5.970466 33 H 3.238946 3.841592 6.110544 4.617474 3.884539 34 H 2.644526 4.519291 5.146417 5.957398 4.136241 35 H 6.343435 4.880625 5.735278 4.918604 6.513560 36 H 6.019887 5.791768 4.337518 6.413353 6.495722 37 H 6.910561 4.657002 5.955659 5.393446 7.551916 38 H 3.704656 5.656263 5.087348 5.588748 3.184479 39 H 4.595840 7.261607 3.369155 7.389787 4.182830 40 H 4.722239 8.516207 2.161390 9.973714 6.026515 41 H 5.584047 9.420637 2.144255 9.811982 5.308934 42 H 1.080325 6.935645 4.875528 8.213651 3.150650 43 H 7.626904 1.079885 9.814546 2.942672 8.520670 44 H 3.135550 8.553162 5.900944 8.605788 1.080411 45 H 9.184399 2.744557 11.344309 2.162202 9.659459 46 H 7.222070 4.025518 8.807347 2.146585 6.913822 47 H 10.899314 5.074800 13.184723 3.404352 11.000561 48 H 9.327029 5.884768 11.093226 3.404991 8.707464 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149358 8.073739 7.527826 8.391052 33 H 5.757612 4.828369 6.832259 6.066971 6.965581 34 H 7.023569 6.362652 8.230840 7.672746 8.517491 35 H 6.212396 4.762346 7.163770 5.942912 7.048850 36 H 7.669816 6.423108 8.738891 7.661790 8.736561 37 H 6.492473 5.654697 7.606927 6.901322 7.786410 38 H 6.948237 5.177879 7.789919 6.254236 7.489515 39 H 8.782826 6.971207 9.663835 8.044079 9.336606 40 H 11.151024 10.207416 12.381739 11.535241 12.558777 41 H 11.193726 9.449263 12.122593 10.524525 11.819427 42 H 9.271016 8.448531 10.383657 9.653932 10.558273 43 H 2.929456 4.299329 4.257881 5.300027 5.282871 44 H 9.812811 8.162303 10.524536 8.998453 10.153320 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279969 3.311364 0.000000 34 H 9.881796 2.593476 1.778241 0.000000 35 H 8.298196 3.058453 4.283875 4.731155 0.000000 36 H 10.024264 2.492571 4.743947 4.530550 1.775879 37 H 9.105307 2.474347 4.898132 4.856639 1.774418 38 H 8.656531 4.034875 2.572727 3.479122 3.481584 39 H 10.487014 4.307076 4.508512 4.617227 3.520238 40 H 13.918208 4.511742 6.141408 4.678047 6.461727 41 H 12.964782 5.797373 6.571422 6.157463 5.546199 42 H 11.838508 4.756461 3.632033 2.540595 6.742333 43 H 6.622783 5.156423 4.671944 5.293536 5.938727 44 H 11.138732 6.907505 4.774812 5.187908 7.120415 45 H 4.583628 6.828186 6.012249 7.076443 6.644643 46 H 4.597344 5.589881 4.283378 5.827680 3.960818 47 H 2.675813 8.947569 7.746815 9.088852 8.163832 48 H 2.675813 8.060006 6.517733 8.175804 6.188239 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815738 0.000000 39 H 3.152696 4.691585 2.393514 0.000000 40 H 4.970409 6.179285 6.022933 4.948349 0.000000 41 H 4.520321 6.286944 4.733639 2.493933 4.298068 42 H 6.245950 7.042935 4.522038 5.253974 4.318946 43 H 6.830344 5.623611 6.644750 8.319434 9.355962 44 H 7.183447 8.308051 3.708321 4.557412 6.825448 45 H 7.949695 6.655108 7.500166 9.294539 11.201780 46 H 5.631670 5.100308 4.219312 5.944356 9.440611 47 H 9.706800 8.492861 8.836182 10.724670 13.291491 48 H 7.932233 7.349060 6.309642 8.009346 11.864012 41 42 43 44 45 41 H 0.000000 42 H 6.041803 0.000000 43 H 10.463840 7.606704 0.000000 44 H 5.539513 4.166573 9.360736 0.000000 45 H 11.637235 9.364808 2.295263 10.335001 0.000000 46 H 8.426139 7.827979 4.765972 7.323255 4.294927 47 H 13.175608 11.237205 4.714648 11.497352 2.454826 48 H 10.460094 10.014865 6.315957 8.904664 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240294206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819127094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1296 819. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000003477 -0.000002305 2 9 0.000000398 -0.000002261 -0.000000347 3 9 -0.000000350 0.000002015 0.000000466 4 8 -0.000000281 0.000001649 0.000000628 5 7 0.000000180 -0.000000891 0.000003336 6 7 -0.000000130 -0.000000421 -0.000001578 7 7 -0.000000022 0.000000516 0.000004095 8 7 0.000000253 -0.000000779 0.000005711 9 7 -0.000000375 0.000001938 -0.000000542 10 6 -0.000000033 0.000000163 0.000000194 11 6 0.000000023 -0.000000359 -0.000001743 12 6 0.000000281 -0.000001347 0.000001499 13 6 -0.000000106 0.000000668 0.000000236 14 6 -0.000000262 0.000001165 -0.000003076 15 6 0.000000349 -0.000001214 -0.000001956 16 6 0.000000083 -0.000000554 -0.000000120 17 6 -0.000000385 0.000002383 0.000000620 18 6 0.000000103 -0.000001548 -0.000001887 19 6 0.000000021 -0.000000148 0.000000027 20 6 -0.000000500 0.000002867 0.000000670 21 6 0.000000422 -0.000001648 0.000004184 22 6 0.000000529 -0.000003284 -0.000002034 23 6 -0.000000246 0.000001577 0.000000411 24 6 0.000000196 -0.000000798 -0.000001532 25 6 -0.000000000 0.000000656 0.000005570 26 6 0.000000355 -0.000001808 -0.000002016 27 6 -0.000000179 0.000000958 -0.000000898 28 6 0.000000136 -0.000001086 -0.000001835 29 6 -0.000000225 0.000001637 -0.000000526 30 6 -0.000000158 0.000000614 -0.000001023 31 6 -0.000000256 0.000001330 -0.000000780 32 1 0.000000201 -0.000001391 -0.000002173 33 1 0.000000285 -0.000001487 0.000001618 34 1 0.000000475 -0.000002549 0.000001075 35 1 -0.000000443 0.000002164 -0.000002714 36 1 -0.000000366 0.000001743 -0.000003049 37 1 -0.000000218 0.000000701 -0.000004442 38 1 -0.000000277 0.000001800 0.000001908 39 1 -0.000000576 0.000003380 0.000000793 40 1 0.000000201 -0.000001158 -0.000000188 41 1 -0.000000717 0.000004219 0.000000939 42 1 0.000000593 -0.000002835 0.000003733 43 1 0.000000729 -0.000004365 -0.000002309 44 1 -0.000000147 0.000001633 0.000006565 45 1 0.000000472 -0.000003109 -0.000002631 46 1 -0.000000322 0.000001664 -0.000000442 47 1 0.000000269 -0.000001863 -0.000002162 48 1 -0.000000521 0.000002942 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000050 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 109 DE= -5.46D-12 DEPred=-3.15D-12 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00132 0.00316 0.00382 0.00510 0.00631 Eigenvalues --- 0.00883 0.00998 0.01177 0.01480 0.01507 Eigenvalues --- 0.01744 0.01883 0.01962 0.02089 0.02103 Eigenvalues --- 0.02148 0.02163 0.02184 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02231 0.02250 0.02257 Eigenvalues --- 0.02275 0.02286 0.02300 0.02321 0.02478 Eigenvalues --- 0.02518 0.02698 0.02940 0.03554 0.03960 Eigenvalues --- 0.04969 0.05244 0.05348 0.05585 0.05612 Eigenvalues --- 0.05709 0.06072 0.06449 0.06572 0.06915 Eigenvalues --- 0.07713 0.08480 0.08571 0.09324 0.12301 Eigenvalues --- 0.14707 0.15286 0.15500 0.15931 0.15990 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16025 0.16105 0.16180 0.16473 0.17092 Eigenvalues --- 0.17560 0.19414 0.21029 0.21982 0.22272 Eigenvalues --- 0.22889 0.23194 0.23382 0.23970 0.24075 Eigenvalues --- 0.24323 0.24768 0.24854 0.25043 0.25229 Eigenvalues --- 0.25401 0.25923 0.26257 0.26623 0.27520 Eigenvalues --- 0.28933 0.29229 0.29875 0.30715 0.32093 Eigenvalues --- 0.32654 0.32729 0.34077 0.34514 0.34521 Eigenvalues --- 0.34587 0.34668 0.34867 0.35126 0.35201 Eigenvalues --- 0.35462 0.35491 0.35560 0.35652 0.35662 Eigenvalues --- 0.35740 0.35785 0.36043 0.36072 0.36238 Eigenvalues --- 0.36965 0.40731 0.41514 0.42231 0.42669 Eigenvalues --- 0.42919 0.43563 0.44335 0.46013 0.46463 Eigenvalues --- 0.46614 0.46832 0.47594 0.47788 0.47922 Eigenvalues --- 0.48084 0.49038 0.49925 0.50384 0.52058 Eigenvalues --- 0.52519 0.53540 0.55467 0.56431 0.61316 Eigenvalues --- 0.64393 0.66365 1.29101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.15015116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34741 0.65259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 -0.00000 -0.00000 -0.00000 -0.75743 D7 1.35575 0.00000 -0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 D14 -2.22345 0.00000 0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 -0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 -0.00000 0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25051 0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99928 0.00000 0.00000 0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00000 -1.22226 D65 -2.17095 0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95997 0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10475 0.00000 0.00000 0.00000 0.00000 -0.10474 D68 3.02617 0.00000 0.00000 0.00000 0.00000 3.02617 D69 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92628 0.00000 0.00000 -0.00000 0.00000 -2.92628 D90 0.21694 0.00000 0.00000 -0.00000 0.00000 0.21694 D91 0.22998 0.00000 0.00000 -0.00000 0.00000 0.22998 D92 -2.90999 0.00000 0.00000 -0.00000 0.00000 -2.90998 D93 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.813817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701271 2.596199 2 9 0 -3.549681 -0.999948 1.766495 3 9 0 -6.991856 -0.956894 -1.399009 4 8 0 -0.814832 0.236515 -1.265616 5 7 0 -2.119237 2.019138 0.700680 6 7 0 1.555786 -1.052668 0.249856 7 7 0 -1.848962 2.725766 -0.421592 8 7 0 -3.658812 3.572156 0.623464 9 7 0 8.633199 0.990248 -1.670491 10 6 0 -1.514160 -0.222355 -0.134563 11 6 0 -0.878710 -1.580830 0.288850 12 6 0 -1.367233 0.817531 1.004051 13 6 0 -2.998765 -0.433029 -0.467692 14 6 0 -0.818963 -2.561857 -0.886509 15 6 0 0.489514 -1.408365 0.897828 16 6 0 -3.943041 -0.806160 0.487323 17 6 0 -3.470918 -0.247440 -1.767011 18 6 0 2.659045 -0.984251 1.074821 19 6 0 -5.286132 -0.988485 0.208133 20 6 0 -4.810074 -0.419751 -2.100278 21 6 0 -3.203840 2.529770 1.300501 22 6 0 2.417615 -1.300351 2.383223 23 6 0 -5.695391 -0.787371 -1.100670 24 6 0 3.954099 -0.573981 0.498418 25 6 0 -2.799299 3.644589 -0.422003 26 6 0 5.152288 -0.726622 1.207317 27 6 0 3.990539 -0.016982 -0.785798 28 6 0 6.357725 -0.323941 0.655559 29 6 0 5.190577 0.387200 -1.349130 30 6 0 6.379789 0.236090 -0.627258 31 6 0 7.625992 0.652887 -1.204327 32 1 0 -1.530186 -1.997608 1.061721 33 1 0 -0.313088 1.081630 1.107587 34 1 0 -1.735281 0.429394 1.952629 35 1 0 -0.160358 -2.178892 -1.666803 36 1 0 -1.815125 -2.714663 -1.308417 37 1 0 -0.436398 -3.527064 -0.546628 38 1 0 -1.012756 1.183311 -1.366084 39 1 0 -2.758124 0.033430 -2.532434 40 1 0 -5.983029 -1.274999 0.985257 41 1 0 -5.163976 -0.273248 -3.113405 42 1 0 -3.613199 2.120664 2.212729 43 1 0 3.102534 -1.307175 3.218084 44 1 0 -2.866914 4.390549 -1.200630 45 1 0 5.152796 -1.174272 2.194854 46 1 0 3.064257 0.097207 -1.336115 47 1 0 7.280729 -0.446917 1.210460 48 1 0 5.210237 0.820125 -2.342804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073752 3.506709 6.083410 2.957286 0.000000 6 N 2.560113 5.326234 8.705751 3.094911 4.810927 7 N 5.960636 4.643395 6.400523 2.824567 1.353465 8 N 7.159262 4.714081 5.975942 4.773191 2.188177 9 N 9.348026 12.813912 15.748251 9.486692 11.058750 10 C 3.851063 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107241 6.372497 2.392318 3.829919 12 C 3.663072 2.940685 6.368648 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419614 2.855133 14 C 3.920861 4.115193 6.398685 2.823938 5.019502 15 C 1.745041 4.151685 7.839017 3.014538 4.311870 16 C 5.234254 1.352246 3.588348 3.734388 3.369583 17 C 6.251328 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247155 9.962955 4.362997 5.656175 19 C 6.542592 2.333214 2.343799 4.864677 4.395182 20 C 7.400049 4.108181 2.353821 4.133921 4.586300 21 C 5.942900 3.577103 5.813196 4.189432 1.340483 22 C 1.715558 6.006598 10.146989 5.111233 5.867963 23 C 7.497708 3.587464 1.341106 4.989529 4.889808 24 C 3.981609 7.622085 11.115790 5.148924 6.606859 25 C 7.097835 5.188865 6.301248 4.032960 2.089257 26 C 4.705625 8.724199 12.422809 6.530662 7.789156 27 C 4.968940 8.020932 11.039586 4.835915 6.609446 28 C 6.079612 9.992390 13.521582 7.446516 8.794939 29 C 6.287200 9.382080 12.256458 6.007880 7.765200 30 C 6.759434 10.288451 13.446921 7.222885 8.784994 31 C 8.190469 11.681324 14.707508 8.451310 10.023233 32 H 2.775270 2.360168 6.080141 3.304471 4.075730 33 H 3.334506 3.904185 7.419201 2.568670 2.075251 34 H 3.346101 2.317263 6.386458 3.352839 2.059632 35 H 4.387972 4.966383 6.945096 2.534458 5.202465 36 H 4.787570 3.924795 5.467769 3.116387 5.151488 37 H 3.827526 4.629189 7.092697 3.850283 5.928581 38 H 5.212924 4.584284 6.350685 0.972467 2.488860 39 H 6.458474 4.491685 4.493316 2.328616 3.847628 40 H 6.949003 2.570441 2.608380 5.836211 5.085391 41 H 8.352869 5.191095 2.597629 4.752814 5.391912 42 H 5.822991 3.152995 5.825062 4.845592 2.128032 43 H 2.452442 6.815678 11.105717 6.150797 6.683455 44 H 8.043880 6.190917 6.756452 4.633710 3.130110 45 H 4.439283 8.714757 12.667110 7.041147 8.081639 46 H 4.898206 7.387430 10.111404 3.882230 5.891602 47 H 6.780241 10.858766 14.518129 8.493299 9.731426 48 H 7.108249 9.845566 12.366876 6.148365 8.026308 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612557 10.698013 12.768008 0.000000 10 C 3.203398 2.980923 4.424077 10.334330 0.000000 11 C 2.491434 4.471341 5.864657 10.046187 1.558374 12 C 3.551125 2.430203 3.603352 10.353340 1.548998 13 C 4.652178 3.361868 4.203307 11.780281 1.536037 14 C 3.034536 5.407033 6.926102 10.127954 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509469 4.205448 4.389644 12.885847 2.574302 17 C 5.475755 3.644290 4.509877 12.167615 2.548415 18 C 1.379286 6.027074 7.802557 6.864831 4.411206 19 C 6.842346 5.099643 4.860053 14.184231 3.864217 20 C 6.815268 4.634700 4.967846 13.523846 3.842662 21 C 6.049112 2.199935 1.323611 12.300912 3.533925 22 C 2.314163 6.502330 7.985051 7.766140 4.791678 23 C 7.380641 5.253407 5.111337 14.449675 4.328429 24 C 2.458217 6.738714 8.669631 5.389338 5.515991 25 C 6.440681 1.321883 1.355364 11.802808 4.085029 26 C 3.736023 7.974323 9.821194 4.831787 6.818831 27 C 2.841347 6.461818 8.566242 4.832338 5.546891 28 C 4.873834 8.821037 10.747633 3.509328 7.912091 29 C 4.223942 7.475583 9.609722 3.509784 6.841069 30 C 5.069638 8.599600 10.652096 2.595178 7.922584 31 C 6.470779 9.730584 11.798719 1.159995 9.244069 32 H 3.327951 4.961058 5.978745 10.940140 2.140765 33 H 2.963717 2.720383 4.198924 9.368145 2.164691 34 H 3.990872 3.305023 3.917091 10.997588 2.197736 35 H 2.808400 5.334567 7.110489 9.347198 2.829943 36 H 4.068597 5.512338 6.830479 11.091661 2.771301 37 H 3.275030 6.411619 7.883654 10.194448 3.500352 38 H 3.769386 1.992605 4.082462 9.652688 1.934929 39 H 5.246958 3.539902 4.826336 11.463886 2.713422 40 H 7.577860 5.922487 5.387744 15.027258 4.725764 41 H 7.554748 5.218166 5.569277 13.929841 4.711396 42 H 6.375053 3.227743 2.152829 12.896957 3.924982 43 H 3.356721 7.350454 8.732452 7.730755 5.807834 44 H 7.161899 2.101101 2.150392 12.001476 4.923955 45 H 4.091001 8.430937 10.131253 5.633759 7.126053 46 H 2.472449 5.646716 7.817601 5.649995 4.744233 47 H 5.836494 9.802080 11.669236 3.492063 8.899976 48 H 4.856362 7.560080 9.748459 3.492509 7.154062 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837935 4.492072 17 C 3.567077 3.638467 1.394848 3.628316 4.912651 18 C 3.672787 4.411614 5.890162 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861002 5.831815 20 C 4.744645 4.798008 2.438514 4.689437 6.168600 21 C 4.829772 2.528393 3.456406 6.032854 5.414049 22 C 3.915460 4.551111 6.182001 4.770533 2.436317 23 C 5.075506 5.073314 2.792492 5.193671 6.529371 24 C 4.941022 5.523454 7.021079 5.352737 3.585954 25 C 5.612395 3.475155 4.082749 6.531269 6.171757 26 C 6.160048 6.702975 8.326555 6.588477 4.722501 27 C 5.225904 5.710140 7.008898 5.442228 4.126466 28 C 7.353926 7.816609 9.424303 7.674053 5.972484 29 C 6.587289 6.980510 8.277381 6.710107 5.511159 30 C 7.538319 7.938235 9.403747 7.727726 6.302813 31 C 8.919026 9.261865 10.705480 9.041729 7.719918 32 H 1.093368 2.820441 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072406 35 H 2.167554 4.191487 3.541534 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780719 3.754850 39 H 3.754688 3.880222 2.130412 3.633859 4.938889 40 H 5.160677 5.067999 3.424297 5.641551 6.474507 41 H 5.625711 5.706006 3.422495 5.392211 7.024275 42 H 4.987965 2.864162 3.752804 6.272084 5.569135 43 H 4.950313 5.421727 7.181568 5.813781 3.495954 44 H 6.467524 4.458264 4.880726 7.254566 7.021150 45 H 6.338549 6.920698 8.607354 6.861639 4.845954 46 H 4.582937 5.062939 6.147808 4.727808 3.726466 47 H 8.289244 8.742349 10.415583 8.629905 6.866055 48 H 7.054464 7.380010 8.513175 7.064690 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796716 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512280 4.146548 6.839057 4.231705 4.779640 22 C 6.655569 7.280651 1.367525 8.010992 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769792 1.475712 9.254077 9.142633 25 C 4.684462 4.172290 7.311646 5.295921 4.835150 26 C 9.124129 9.134327 2.510017 10.489402 10.501572 27 C 8.073743 7.529225 2.484027 9.380210 8.907349 28 C 10.313419 10.123088 3.780479 11.671385 11.503197 29 C 9.392531 8.694763 3.763652 10.680778 10.061233 30 C 10.435008 9.928205 4.269688 11.759727 11.305439 31 C 11.782742 11.147584 5.704849 13.092444 12.514352 32 H 2.751608 3.851136 4.310072 3.981717 4.821362 33 H 4.138240 4.472318 3.619740 5.461278 5.724284 34 H 2.923682 4.160079 4.698835 4.202641 5.157659 35 H 4.564355 3.834104 4.110074 5.586235 4.990224 36 H 3.375661 3.006518 5.356524 4.162632 3.855306 37 H 4.557292 4.631801 4.321662 5.525755 5.585541 38 H 3.997459 2.872343 4.913092 5.045454 4.186702 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413521 4.633194 7.090584 4.060040 5.146674 43 H 7.572859 8.317721 2.212360 8.918020 9.575064 44 H 5.568933 4.711321 8.037561 6.063929 5.265379 45 H 9.262042 9.535399 2.740324 10.627925 10.875488 46 H 7.296795 6.558427 2.673268 8.561100 7.928195 47 H 11.252776 11.158093 4.654791 12.618397 12.535917 48 H 9.717865 8.765483 4.630823 10.952265 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887879 0.000000 23 C 4.793420 8.844293 0.000000 24 C 7.843003 2.537890 9.783418 0.000000 25 C 2.091290 7.716082 5.337621 8.015728 0.000000 26 C 8.968704 3.031560 11.090655 1.400533 9.218997 27 C 7.911870 3.763486 9.721619 1.400282 7.722781 28 C 9.999157 4.411651 12.189205 2.421700 10.038001 29 C 9.059658 4.946475 10.951970 2.422021 8.678034 30 C 10.041074 5.207924 12.127718 2.794161 9.793653 31 C 11.273071 6.619128 13.399415 4.229344 10.874236 32 H 4.832731 4.221098 4.846601 5.693979 5.970466 33 H 3.238946 3.841591 6.110544 4.617470 3.884539 34 H 2.644526 4.519289 5.146418 5.957394 4.136241 35 H 6.343436 4.880624 5.735279 4.918605 6.513560 36 H 6.019889 5.791768 4.337520 6.413354 6.495722 37 H 6.910562 4.657002 5.955660 5.393448 7.551916 38 H 3.704657 5.656265 5.087347 5.588747 3.184480 39 H 4.595843 7.261607 3.369155 7.389787 4.182831 40 H 4.722238 8.516206 2.161390 9.973713 6.026513 41 H 5.584050 9.420637 2.144255 9.811983 5.308934 42 H 1.080325 6.935642 4.875531 8.213645 3.150650 43 H 7.626901 1.079885 9.814546 2.942672 8.520671 44 H 3.135550 8.553163 5.900942 8.605786 1.080411 45 H 9.184398 2.744557 11.344308 2.162202 9.659461 46 H 7.222060 4.025518 8.807346 2.146585 6.913813 47 H 10.899310 5.074800 13.184722 3.404352 11.000560 48 H 9.327017 5.884768 11.093226 3.404991 8.707453 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149359 8.073739 7.527827 8.391052 33 H 5.757609 4.828361 6.832255 6.066963 6.965575 34 H 7.023566 6.362646 8.230836 7.672738 8.517485 35 H 6.212396 4.762349 7.163771 5.942916 7.048852 36 H 7.669815 6.423110 8.738892 7.661793 8.736563 37 H 6.492473 5.654702 7.606928 6.901328 7.786413 38 H 6.948238 5.177876 7.789919 6.254233 7.489513 39 H 8.782826 6.971207 9.663835 8.044079 9.336606 40 H 11.151023 10.207414 12.381737 11.535239 12.558776 41 H 11.193726 9.449263 12.122593 10.524525 11.819427 42 H 9.271011 8.448522 10.383650 9.653922 10.558264 43 H 2.929457 4.299328 4.257881 5.300026 5.282870 44 H 9.812811 8.162296 10.524534 8.998446 10.153315 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279962 3.311365 0.000000 34 H 9.881790 2.593476 1.778241 0.000000 35 H 8.298199 3.058453 4.283874 4.731155 0.000000 36 H 10.024267 2.492571 4.743947 4.530551 1.775879 37 H 9.105311 2.474347 4.898132 4.856639 1.774418 38 H 8.656528 4.034875 2.572727 3.479122 3.481583 39 H 10.487014 4.307075 4.508512 4.617227 3.520238 40 H 13.918207 4.511743 6.141408 4.678047 6.461729 41 H 12.964783 5.797372 6.571422 6.157464 5.546200 42 H 11.838499 4.756462 3.632032 2.540595 6.742334 43 H 6.622782 5.156423 4.671944 5.293534 5.938727 44 H 11.138726 6.907505 4.774813 5.187907 7.120416 45 H 4.583627 6.828186 6.012249 7.076442 6.644641 46 H 4.597344 5.589881 4.283368 5.827672 3.960823 47 H 2.675813 8.947568 7.746812 9.088849 8.163832 48 H 2.675813 8.060007 6.517723 8.175796 6.188244 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815738 0.000000 39 H 3.152695 4.691584 2.393514 0.000000 40 H 4.970412 6.179287 6.022932 4.948349 0.000000 41 H 4.520320 6.286944 4.733637 2.493933 4.298068 42 H 6.245953 7.042936 4.522039 5.253977 4.318948 43 H 6.830344 5.623611 6.644752 8.319435 9.355961 44 H 7.183447 8.308052 3.708322 4.557414 6.825445 45 H 7.949694 6.655106 7.500167 9.294539 11.201780 46 H 5.631674 5.100315 4.219308 5.944356 9.440609 47 H 9.706800 8.492862 8.836182 10.724670 13.291490 48 H 7.932237 7.349067 6.309637 8.009346 11.864010 41 42 43 44 45 41 H 0.000000 42 H 6.041807 0.000000 43 H 10.463840 7.606700 0.000000 44 H 5.539513 4.166573 9.360737 0.000000 45 H 11.637235 9.364806 2.295264 10.335003 0.000000 46 H 8.426139 7.827969 4.765971 7.323247 4.294927 47 H 13.175608 11.237200 4.714648 11.497351 2.454826 48 H 10.460095 10.014854 6.315956 8.904654 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241611930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820444809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3122 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000517 -0.000003475 -0.000002291 2 9 0.000000388 -0.000002300 -0.000000362 3 9 -0.000000366 0.000001987 0.000000439 4 8 -0.000000281 0.000001683 0.000000616 5 7 0.000000176 -0.000000882 0.000003354 6 7 -0.000000114 -0.000000461 -0.000001527 7 7 0.000000093 0.000000635 0.000004176 8 7 0.000000200 -0.000000824 0.000005643 9 7 -0.000000404 0.000001859 -0.000000557 10 6 -0.000000051 0.000000149 0.000000189 11 6 0.000000035 -0.000000379 -0.000001717 12 6 0.000000275 -0.000001335 0.000001492 13 6 -0.000000127 0.000000673 0.000000261 14 6 -0.000000266 0.000001170 -0.000003068 15 6 0.000000360 -0.000001175 -0.000001989 16 6 0.000000108 -0.000000546 -0.000000136 17 6 -0.000000395 0.000002426 0.000000630 18 6 0.000000111 -0.000001518 -0.000001916 19 6 0.000000031 -0.000000196 0.000000026 20 6 -0.000000496 0.000002892 0.000000661 21 6 0.000000368 -0.000001719 0.000004133 22 6 0.000000543 -0.000003262 -0.000002062 23 6 -0.000000226 0.000001577 0.000000430 24 6 0.000000159 -0.000000781 -0.000001538 25 6 0.000000008 0.000000666 0.000005593 26 6 0.000000341 -0.000001706 -0.000001975 27 6 -0.000000178 0.000000879 -0.000000907 28 6 0.000000129 -0.000001060 -0.000001728 29 6 -0.000000308 0.000001547 -0.000000600 30 6 -0.000000239 0.000000563 -0.000000987 31 6 -0.000000067 0.000001440 -0.000000850 32 1 0.000000202 -0.000001393 -0.000002182 33 1 0.000000278 -0.000001479 0.000001621 34 1 0.000000473 -0.000002559 0.000001079 35 1 -0.000000443 0.000002169 -0.000002717 36 1 -0.000000371 0.000001740 -0.000003052 37 1 -0.000000216 0.000000700 -0.000004444 38 1 -0.000000258 0.000001799 0.000001920 39 1 -0.000000580 0.000003406 0.000000798 40 1 0.000000205 -0.000001185 -0.000000191 41 1 -0.000000718 0.000004232 0.000000944 42 1 0.000000568 -0.000002861 0.000003726 43 1 0.000000735 -0.000004371 -0.000002303 44 1 -0.000000134 0.000001635 0.000006580 45 1 0.000000465 -0.000003043 -0.000002601 46 1 -0.000000297 0.000001616 -0.000000453 47 1 0.000000270 -0.000001814 -0.000002144 48 1 -0.000000503 0.000002880 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006580 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000079 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 110 DE= 1.05D-11 DEPred=-4.81D-12 R=-2.17D+00 Trust test=-2.17D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00177 0.00300 0.00343 0.00561 0.00672 Eigenvalues --- 0.00900 0.00975 0.01247 0.01484 0.01520 Eigenvalues --- 0.01749 0.01874 0.01961 0.02086 0.02105 Eigenvalues --- 0.02145 0.02163 0.02175 0.02197 0.02207 Eigenvalues --- 0.02210 0.02216 0.02228 0.02250 0.02259 Eigenvalues --- 0.02274 0.02286 0.02313 0.02329 0.02476 Eigenvalues --- 0.02518 0.02704 0.02918 0.03399 0.03941 Eigenvalues --- 0.04964 0.05263 0.05282 0.05545 0.05612 Eigenvalues --- 0.05707 0.06018 0.06438 0.06548 0.06974 Eigenvalues --- 0.07729 0.08452 0.08566 0.09318 0.12306 Eigenvalues --- 0.14467 0.15305 0.15408 0.15938 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16011 Eigenvalues --- 0.16026 0.16106 0.16180 0.16474 0.17105 Eigenvalues --- 0.17498 0.19387 0.20725 0.21965 0.22152 Eigenvalues --- 0.22898 0.22933 0.23257 0.23894 0.24073 Eigenvalues --- 0.24238 0.24692 0.24859 0.25019 0.25270 Eigenvalues --- 0.25351 0.25906 0.26278 0.26644 0.27462 Eigenvalues --- 0.28919 0.29145 0.29851 0.30765 0.32103 Eigenvalues --- 0.32448 0.32741 0.34048 0.34504 0.34517 Eigenvalues --- 0.34584 0.34672 0.34873 0.35098 0.35177 Eigenvalues --- 0.35468 0.35490 0.35560 0.35650 0.35662 Eigenvalues --- 0.35735 0.35796 0.36050 0.36077 0.36226 Eigenvalues --- 0.36903 0.40669 0.41467 0.42238 0.42497 Eigenvalues --- 0.42906 0.43560 0.44122 0.45913 0.46350 Eigenvalues --- 0.46638 0.46837 0.47604 0.47767 0.47915 Eigenvalues --- 0.48135 0.48977 0.49643 0.50362 0.52140 Eigenvalues --- 0.52531 0.53544 0.55496 0.56451 0.61343 Eigenvalues --- 0.64627 0.66150 1.29325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.82162017D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42519 0.57481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35576 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02795 D11 1.05841 -0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00000 -0.00000 3.12153 D13 1.97338 -0.00000 -0.00000 -0.00001 -0.00001 1.97337 D14 -2.22345 -0.00000 -0.00000 -0.00001 -0.00001 -2.22346 D15 -0.16033 -0.00000 -0.00000 -0.00001 -0.00001 -0.16034 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92119 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00000 1.25050 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00000 -0.96994 D53 2.16521 0.00000 -0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 0.00000 -0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 D64 -1.22226 -0.00000 -0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 -0.00000 -0.00000 -0.00000 -0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00000 0.95997 D67 -0.10474 -0.00000 -0.00000 -0.00000 -0.00000 -0.10474 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92628 -0.00000 -0.00000 0.00000 0.00000 -2.92628 D90 0.21694 -0.00000 -0.00000 0.00000 0.00000 0.21694 D91 0.22998 -0.00000 -0.00000 0.00000 0.00000 0.22998 D92 -2.90998 -0.00000 -0.00000 0.00000 0.00000 -2.90998 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.050397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763217 -1.701261 2.596204 2 9 0 -3.549685 -0.999955 1.766492 3 9 0 -6.991851 -0.956902 -1.399022 4 8 0 -0.814830 0.236522 -1.265608 5 7 0 -2.119244 2.019140 0.700686 6 7 0 1.555787 -1.052663 0.249859 7 7 0 -1.848963 2.725773 -0.421582 8 7 0 -3.658827 3.572150 0.623460 9 7 0 8.633203 0.990230 -1.670504 10 6 0 -1.514160 -0.222351 -0.134557 11 6 0 -0.878709 -1.580825 0.288856 12 6 0 -1.367239 0.817534 1.004059 13 6 0 -2.998764 -0.433027 -0.467692 14 6 0 -0.818961 -2.561853 -0.886503 15 6 0 0.489516 -1.408358 0.897833 16 6 0 -3.943041 -0.806165 0.487319 17 6 0 -3.470914 -0.247435 -1.767011 18 6 0 2.659047 -0.984247 1.074823 19 6 0 -5.286131 -0.988493 0.208125 20 6 0 -4.810068 -0.419749 -2.100283 21 6 0 -3.203856 2.529765 1.300499 22 6 0 2.417618 -1.300344 2.383226 23 6 0 -5.695387 -0.787375 -1.100678 24 6 0 3.954101 -0.573980 0.498417 25 6 0 -2.799304 3.644590 -0.421999 26 6 0 5.152291 -0.726623 1.207314 27 6 0 3.990541 -0.016982 -0.785800 28 6 0 6.357728 -0.323948 0.655553 29 6 0 5.190579 0.387196 -1.349135 30 6 0 6.379791 0.236082 -0.627264 31 6 0 7.625995 0.652874 -1.204337 32 1 0 -1.530184 -1.997603 1.061727 33 1 0 -0.313096 1.081635 1.107599 34 1 0 -1.735290 0.429395 1.952635 35 1 0 -0.160357 -2.178887 -1.666798 36 1 0 -1.815123 -2.714660 -1.308410 37 1 0 -0.436395 -3.527059 -0.546621 38 1 0 -1.012753 1.183319 -1.366074 39 1 0 -2.758118 0.033440 -2.532432 40 1 0 -5.983030 -1.275011 0.985246 41 1 0 -5.163968 -0.273243 -3.113411 42 1 0 -3.613220 2.120655 2.212722 43 1 0 3.102538 -1.307167 3.218085 44 1 0 -2.866916 4.390552 -1.200625 45 1 0 5.152800 -1.174273 2.194851 46 1 0 3.064258 0.097210 -1.336115 47 1 0 7.280733 -0.446926 1.210452 48 1 0 5.210238 0.820120 -2.342809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447626 0.000000 3 F 8.755397 4.676627 0.000000 4 O 4.599872 4.266373 6.292666 0.000000 5 N 5.073752 3.506713 6.083411 2.957286 0.000000 6 N 2.560113 5.326236 8.705750 3.094908 4.810932 7 N 5.960633 4.643401 6.400529 2.824568 1.353465 8 N 7.159264 4.714084 5.975934 4.773187 2.188177 9 N 9.348026 12.813919 15.748248 9.486692 11.058766 10 C 3.851062 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107238 6.372497 2.392318 3.829919 12 C 3.663072 2.940687 6.368648 2.407098 1.449622 13 C 5.014816 2.369915 4.133590 2.419614 2.855133 14 C 3.920861 4.115186 6.398680 2.823940 5.019502 15 C 1.745041 4.151687 7.839018 3.014535 4.311872 16 C 5.234259 1.352246 3.588348 3.734388 3.369586 17 C 6.251329 3.613604 3.610506 2.745979 3.613019 18 C 2.534341 6.247160 9.962956 4.362993 5.656181 19 C 6.542597 2.333214 2.343800 4.864678 4.395184 20 C 7.400052 4.108181 2.353821 4.133921 4.586299 21 C 5.942904 3.577104 5.813189 4.189429 1.340483 22 C 1.715558 6.006605 10.146992 5.111229 5.867966 23 C 7.497713 3.587464 1.341106 4.989530 4.889809 24 C 3.981609 7.622091 11.115789 5.148922 6.606868 25 C 7.097833 5.188870 6.301249 4.032958 2.089257 26 C 4.705625 8.724206 12.422809 6.530660 7.789166 27 C 4.968940 8.020937 11.039584 4.835914 6.609456 28 C 6.079612 9.992398 13.521582 7.446514 8.794951 29 C 6.287200 9.382086 12.256455 6.007879 7.765212 30 C 6.759435 10.288457 13.446919 7.222884 8.785007 31 C 8.190469 11.681331 14.707505 8.451309 10.023247 32 H 2.775271 2.360165 6.080144 3.304472 4.075729 33 H 3.334502 3.904186 7.419201 2.568670 2.075251 34 H 3.346105 2.317265 6.386458 3.352840 2.059632 35 H 4.387972 4.966377 6.945089 2.534460 5.202466 36 H 4.787570 3.924785 5.467763 3.116391 5.151487 37 H 3.827526 4.629181 7.092693 3.850285 5.928581 38 H 5.212919 4.584286 6.350688 0.972467 2.488859 39 H 6.458475 4.491685 4.493316 2.328617 3.847625 40 H 6.949009 2.570441 2.608380 5.836212 5.085395 41 H 8.352871 5.191095 2.597629 4.752814 5.391910 42 H 5.822998 3.152993 5.825049 4.845588 2.128032 43 H 2.452442 6.815686 11.105721 6.150793 6.683459 44 H 8.043878 6.190923 6.756457 4.633708 3.130110 45 H 4.439283 8.714764 12.667111 7.041144 8.081648 46 H 4.898206 7.387434 10.111401 3.882229 5.891610 47 H 6.780241 10.858774 14.518129 8.493298 9.731439 48 H 7.108249 9.845571 12.366871 6.148365 8.026320 6 7 8 9 10 6 N 0.000000 7 N 5.130275 0.000000 8 N 6.980019 2.254789 0.000000 9 N 7.612557 10.698023 12.768029 0.000000 10 C 3.203399 2.980924 4.424074 10.334334 0.000000 11 C 2.491434 4.471342 5.864654 10.046187 1.558373 12 C 3.551131 2.430202 3.603351 10.353354 1.548998 13 C 4.652178 3.361872 4.203301 11.780283 1.536037 14 C 3.034535 5.407036 6.926097 10.127949 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546990 16 C 5.509470 4.205454 4.389642 12.885850 2.574302 17 C 5.475753 3.644293 4.509867 12.167611 2.548415 18 C 1.379286 6.027074 7.802565 6.864831 4.411207 19 C 6.842346 5.099650 4.860050 14.184232 3.864217 20 C 6.815266 4.634705 4.967835 13.523841 3.842662 21 C 6.049118 2.199935 1.323611 12.300934 3.533921 22 C 2.314163 6.502328 7.985058 7.766141 4.791678 23 C 7.380640 5.253414 5.111329 14.449673 4.328429 24 C 2.458217 6.738718 8.669643 5.389338 5.515993 25 C 6.440683 1.321883 1.355364 11.802822 4.085028 26 C 3.736023 7.974327 9.821209 4.831787 6.818833 27 C 2.841347 6.461823 8.566254 4.832338 5.546893 28 C 4.873834 8.821043 10.747650 3.509328 7.912093 29 C 4.223943 7.475590 9.609737 3.509784 6.841072 30 C 5.069638 8.599608 10.652113 2.595178 7.922587 31 C 6.470779 9.730593 11.798738 1.159995 9.244073 32 H 3.327951 4.961059 5.978741 10.940140 2.140764 33 H 2.963725 2.720381 4.198925 9.368162 2.164691 34 H 3.990880 3.305023 3.917092 10.997605 2.197736 35 H 2.808399 5.334570 7.110485 9.347193 2.829943 36 H 4.068596 5.512342 6.830472 11.091656 2.771301 37 H 3.275028 6.411621 7.883649 10.194440 3.500352 38 H 3.769383 1.992606 4.082459 9.652690 1.934929 39 H 5.246955 3.539902 4.826324 11.463880 2.713423 40 H 7.577861 5.922495 5.387744 15.027261 4.725764 41 H 7.554745 5.218170 5.569264 13.929833 4.711396 42 H 6.375061 3.227743 2.152829 12.896983 3.924978 43 H 3.356722 7.350452 8.732461 7.730756 5.807834 44 H 7.161898 2.101101 2.150393 12.001488 4.923954 45 H 4.091000 8.430940 10.131267 5.633759 7.126054 46 H 2.472449 5.646720 7.817609 5.649995 4.744235 47 H 5.836494 9.802086 11.669254 3.492063 8.899979 48 H 4.856363 7.560089 9.748473 3.492509 7.154065 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075523 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166957 3.088394 1.393893 3.837929 4.492073 17 C 3.567078 3.638466 1.394848 3.628316 4.912651 18 C 3.672787 4.411621 5.890163 4.293272 2.217671 19 C 4.447780 4.387820 2.448943 4.860996 5.831817 20 C 4.744646 4.798008 2.438514 4.689435 6.168601 21 C 4.829770 2.528393 3.456399 6.032849 5.414051 22 C 3.915460 4.551115 6.182003 4.770532 2.436317 23 C 5.075506 5.073314 2.792492 5.193666 6.529371 24 C 4.941022 5.523463 7.021080 5.352735 3.585955 25 C 5.612394 3.475155 4.082748 6.531267 6.171757 26 C 6.160047 6.702985 8.326556 6.588474 4.722501 27 C 5.225905 5.710150 7.008899 5.442225 4.126466 28 C 7.353926 7.816621 9.424305 7.674049 5.972484 29 C 6.587289 6.980522 8.277381 6.710104 5.511159 30 C 7.538319 7.938248 9.403747 7.727722 6.302813 31 C 8.919026 9.261878 10.705481 9.041724 7.719918 32 H 1.093368 2.820438 2.635099 2.149375 2.110275 33 H 2.842349 1.091645 3.462449 4.184178 2.624548 34 H 2.746429 1.088995 2.863235 4.224680 3.072411 35 H 2.167554 4.191489 3.541530 1.090542 2.755609 36 H 2.171109 4.245528 2.704378 1.092563 3.447505 37 H 2.163675 4.706014 4.018083 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780721 3.754847 39 H 3.754690 3.880221 2.130412 3.633862 4.938889 40 H 5.160676 5.068000 3.424297 5.641543 6.474509 41 H 5.625712 5.706006 3.422495 5.392210 7.024275 42 H 4.987962 2.864162 3.752794 6.272077 5.569139 43 H 4.950313 5.421732 7.181571 5.813780 3.495954 44 H 6.467524 4.458264 4.880726 7.254566 7.021148 45 H 6.338548 6.920707 8.607355 6.861636 4.845954 46 H 4.582937 5.062948 6.147808 4.727807 3.726467 47 H 8.289243 8.742361 10.415585 8.629900 6.866055 48 H 7.054464 7.380022 8.513175 7.064687 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796715 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512276 4.146538 6.839067 4.231701 4.779630 22 C 6.655574 7.280652 1.367525 8.010997 8.550833 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900563 7.769790 1.475712 9.254079 9.142630 25 C 4.684465 4.172287 7.311649 5.295925 4.835148 26 C 9.124132 9.134325 2.510018 10.489405 10.501570 27 C 8.073745 7.529222 2.484027 9.380211 8.907345 28 C 10.313423 10.123086 3.780479 11.671387 11.503195 29 C 9.392534 8.694759 3.763652 10.680779 10.061229 30 C 10.435011 9.928202 4.269688 11.759728 11.305435 31 C 11.782746 11.147580 5.704849 13.092446 12.514348 32 H 2.751609 3.851140 4.310072 3.981718 4.821366 33 H 4.138241 4.472318 3.619748 5.461279 5.724283 34 H 2.923683 4.160078 4.698845 4.202641 5.157659 35 H 4.564349 3.834102 4.110072 5.586227 4.990219 36 H 3.375652 3.006518 5.356522 4.162622 3.855304 37 H 4.557287 4.631801 4.321659 5.525749 5.585540 38 H 3.997462 2.872344 4.913088 5.045456 4.186704 39 H 3.350802 1.082976 6.587386 3.865986 2.145374 40 H 2.151581 3.865431 8.647431 1.082440 3.409956 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413513 4.633182 7.090597 4.060030 5.146659 43 H 7.572865 8.317721 2.212360 8.918026 9.575066 44 H 5.568937 4.711320 8.037561 6.063934 5.265379 45 H 9.262046 9.535398 2.740324 10.627929 10.875487 46 H 7.296796 6.558424 2.673268 8.561100 7.928191 47 H 11.252781 11.158091 4.654791 12.618400 12.535915 48 H 9.717867 8.765478 4.630823 10.952265 10.099635 21 22 23 24 25 21 C 0.000000 22 C 6.887888 0.000000 23 C 4.793412 8.844296 0.000000 24 C 7.843017 2.537890 9.783418 0.000000 25 C 2.091290 7.716083 5.337622 8.015734 0.000000 26 C 8.968720 3.031560 11.090655 1.400533 9.219004 27 C 7.911883 3.763486 9.721617 1.400282 7.722788 28 C 9.999176 4.411652 12.189204 2.421700 10.038011 29 C 9.059674 4.946475 10.951968 2.422021 8.678043 30 C 10.041092 5.207924 12.127717 2.794161 9.793664 31 C 11.273091 6.619128 13.399413 4.229344 10.874249 32 H 4.832727 4.221098 4.846603 5.693980 5.970465 33 H 3.238948 3.841594 6.110544 4.617481 3.884539 34 H 2.644527 4.519298 5.146418 5.957406 4.136241 35 H 6.343432 4.880623 5.735273 4.918602 6.513559 36 H 6.019881 5.791767 4.337514 6.413352 6.495721 37 H 6.910557 4.657001 5.955656 5.393444 7.551915 38 H 3.704654 5.656260 5.087350 5.588745 3.184478 39 H 4.595832 7.261605 3.369154 7.389783 4.182825 40 H 4.722236 8.516212 2.161390 9.973716 6.026518 41 H 5.584039 9.420637 2.144255 9.811979 5.308931 42 H 1.080325 6.935655 4.875518 8.213662 3.150649 43 H 7.626912 1.079885 9.814550 2.942672 8.520673 44 H 3.135550 8.553162 5.900946 8.605789 1.080411 45 H 9.184414 2.744558 11.344309 2.162202 9.659467 46 H 7.222071 4.025518 8.807343 2.146585 6.913818 47 H 10.899330 5.074801 13.184723 3.404352 11.000571 48 H 9.327033 5.884768 11.093222 3.404991 8.707463 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149359 8.073739 7.527827 8.391052 33 H 5.757621 4.828375 6.832269 6.066978 6.965590 34 H 7.023579 6.362658 8.230850 7.672752 8.517500 35 H 6.212393 4.762346 7.163767 5.942913 7.048847 36 H 7.669812 6.423109 8.738888 7.661791 8.736559 37 H 6.492468 5.654698 7.606922 6.901323 7.786407 38 H 6.948235 5.177875 7.789918 6.254233 7.489513 39 H 8.782822 6.971202 9.663831 8.044074 9.336601 40 H 11.151027 10.207416 12.381742 11.535241 12.558779 41 H 11.193722 9.449257 12.122588 10.524519 11.819421 42 H 9.271031 8.448538 10.383673 9.653941 10.558286 43 H 2.929457 4.299328 4.257882 5.300026 5.282871 44 H 9.812815 8.162300 10.524541 8.998452 10.153323 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279979 3.311362 0.000000 34 H 9.881806 2.593473 1.778241 0.000000 35 H 8.298194 3.058453 4.283878 4.731156 0.000000 36 H 10.024262 2.492571 4.743948 4.530548 1.775879 37 H 9.105304 2.474347 4.898133 4.856638 1.774418 38 H 8.656529 4.034875 2.572726 3.479122 3.481586 39 H 10.487008 4.307080 4.508511 4.617226 3.520238 40 H 13.918210 4.511743 6.141409 4.678048 6.461721 41 H 12.964776 5.797377 6.571421 6.157463 5.546196 42 H 11.838523 4.756456 3.632035 2.540596 6.742329 43 H 6.622782 5.156423 4.671946 5.293543 5.938726 44 H 11.138736 6.907504 4.774812 5.187908 7.120415 45 H 4.583627 6.828185 6.012258 7.076454 6.644638 46 H 4.597344 5.589882 4.283381 5.827683 3.960822 47 H 2.675813 8.947568 7.746826 9.088864 8.163827 48 H 2.675813 8.060007 6.517739 8.175810 6.188241 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815739 0.000000 39 H 3.152700 4.691587 2.393514 0.000000 40 H 4.970401 6.179279 6.022935 4.948349 0.000000 41 H 4.520321 6.286944 4.733639 2.493933 4.298068 42 H 6.245942 7.042930 4.522036 5.253965 4.318940 43 H 6.830343 5.623610 6.644747 8.319433 9.355969 44 H 7.183447 8.308051 3.708321 4.557409 6.825452 45 H 7.949691 6.655101 7.500164 9.294536 11.201785 46 H 5.631673 5.100313 4.219307 5.944350 9.440610 47 H 9.706796 8.492855 8.836181 10.724666 13.291495 48 H 7.932235 7.349063 6.309639 8.009339 11.864011 41 42 43 44 45 41 H 0.000000 42 H 6.041792 0.000000 43 H 10.463841 7.606716 0.000000 44 H 5.539511 4.166573 9.360736 0.000000 45 H 11.637233 9.364826 2.295265 10.335007 0.000000 46 H 8.426133 7.827981 4.765971 7.323249 4.294927 47 H 13.175604 11.237225 4.714649 11.497359 2.454826 48 H 10.460087 10.014872 6.315956 8.904661 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9239551453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8818384249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003496 -0.000002320 2 9 0.000000384 -0.000002250 -0.000000374 3 9 -0.000000353 0.000002029 0.000000471 4 8 -0.000000300 0.000001684 0.000000611 5 7 0.000000170 -0.000000950 0.000003155 6 7 0.000000192 -0.000000394 -0.000001622 7 7 -0.000000138 0.000000491 0.000004075 8 7 0.000000381 -0.000000657 0.000005687 9 7 -0.000000302 0.000001985 -0.000000567 10 6 -0.000000011 0.000000191 0.000000190 11 6 0.000000004 -0.000000363 -0.000001808 12 6 0.000000280 -0.000001328 0.000001494 13 6 -0.000000114 0.000000671 0.000000245 14 6 -0.000000271 0.000001143 -0.000003077 15 6 0.000000035 -0.000001276 -0.000001785 16 6 0.000000161 -0.000000557 0.000000018 17 6 -0.000000419 0.000002392 0.000000546 18 6 0.000000380 -0.000001503 -0.000001666 19 6 -0.000000047 -0.000000136 -0.000000016 20 6 -0.000000460 0.000002864 0.000000666 21 6 0.000000451 -0.000001610 0.000004286 22 6 0.000000533 -0.000003230 -0.000002298 23 6 -0.000000254 0.000001571 0.000000417 24 6 0.000000034 -0.000000835 -0.000001579 25 6 0.000000005 0.000000552 0.000005577 26 6 0.000000193 -0.000001766 -0.000002083 27 6 -0.000000164 0.000000855 -0.000000751 28 6 0.000000143 -0.000001010 -0.000001865 29 6 -0.000000227 0.000001566 -0.000000509 30 6 -0.000000024 0.000000664 -0.000001077 31 6 -0.000000438 0.000001252 -0.000000702 32 1 0.000000185 -0.000001403 -0.000002144 33 1 0.000000318 -0.000001482 0.000001626 34 1 0.000000452 -0.000002571 0.000001089 35 1 -0.000000428 0.000002181 -0.000002729 36 1 -0.000000373 0.000001738 -0.000003053 37 1 -0.000000205 0.000000695 -0.000004446 38 1 -0.000000281 0.000001792 0.000001921 39 1 -0.000000573 0.000003370 0.000000790 40 1 0.000000208 -0.000001150 -0.000000178 41 1 -0.000000709 0.000004216 0.000000955 42 1 0.000000559 -0.000002853 0.000003797 43 1 0.000000696 -0.000004356 -0.000002352 44 1 -0.000000161 0.000001624 0.000006580 45 1 0.000000479 -0.000003075 -0.000002586 46 1 -0.000000294 0.000001626 -0.000000476 47 1 0.000000267 -0.000001812 -0.000002131 48 1 -0.000000510 0.000002910 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006580 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000074 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 111 DE= -1.36D-11 DEPred=-1.05D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00155 0.00301 0.00405 0.00501 0.00688 Eigenvalues --- 0.00880 0.01012 0.01195 0.01475 0.01516 Eigenvalues --- 0.01744 0.01881 0.01979 0.02090 0.02103 Eigenvalues --- 0.02149 0.02163 0.02181 0.02198 0.02206 Eigenvalues --- 0.02213 0.02215 0.02235 0.02250 0.02260 Eigenvalues --- 0.02275 0.02286 0.02302 0.02324 0.02485 Eigenvalues --- 0.02520 0.02698 0.03012 0.03456 0.03974 Eigenvalues --- 0.04992 0.05251 0.05310 0.05588 0.05612 Eigenvalues --- 0.05703 0.06062 0.06356 0.06588 0.06969 Eigenvalues --- 0.07737 0.08452 0.08564 0.09318 0.12306 Eigenvalues --- 0.14730 0.15414 0.15498 0.15942 0.15990 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16026 0.16105 0.16176 0.16466 0.17108 Eigenvalues --- 0.17676 0.19410 0.20708 0.21992 0.22237 Eigenvalues --- 0.22900 0.23217 0.23377 0.23976 0.24165 Eigenvalues --- 0.24295 0.24798 0.24851 0.25042 0.25237 Eigenvalues --- 0.25537 0.25904 0.26255 0.26683 0.27465 Eigenvalues --- 0.28923 0.29230 0.29854 0.30816 0.32172 Eigenvalues --- 0.32505 0.32839 0.33933 0.34510 0.34519 Eigenvalues --- 0.34584 0.34672 0.34866 0.35140 0.35203 Eigenvalues --- 0.35461 0.35491 0.35558 0.35651 0.35659 Eigenvalues --- 0.35738 0.35801 0.36060 0.36074 0.36186 Eigenvalues --- 0.36949 0.40574 0.41405 0.42228 0.42657 Eigenvalues --- 0.42994 0.43552 0.44419 0.46048 0.46372 Eigenvalues --- 0.46631 0.46840 0.47602 0.47760 0.47924 Eigenvalues --- 0.48121 0.48938 0.49932 0.50481 0.52139 Eigenvalues --- 0.52505 0.53537 0.55462 0.56431 0.61321 Eigenvalues --- 0.64379 0.66174 1.29111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.14612298D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54694346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00001 0.00001 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 -0.00002 -0.00002 -2.84320 D6 -0.75743 -0.00000 0.00000 -0.00002 -0.00002 -0.75745 D7 1.35576 -0.00000 0.00000 -0.00002 -0.00002 1.35573 D8 3.03744 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00002 0.00002 -1.02793 D11 1.05841 0.00000 0.00000 0.00002 0.00002 1.05843 D12 3.12153 0.00000 0.00000 0.00002 0.00002 3.12155 D13 1.97337 0.00000 0.00000 0.00003 0.00003 1.97340 D14 -2.22346 0.00000 0.00000 0.00003 0.00003 -2.22343 D15 -0.16034 0.00000 0.00000 0.00003 0.00003 -0.16031 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00001 -0.00001 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99198 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82029 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93664 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23016 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00001 0.00001 -2.99823 D43 1.20080 -0.00000 0.00000 0.00001 0.00001 1.20080 D44 -0.90640 -0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88803 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97218 0.00000 0.00000 0.00001 0.00001 -2.97218 D47 1.20381 0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07156 0.00000 0.00000 0.00001 0.00001 -3.07154 D49 0.06358 0.00000 0.00000 0.00001 0.00001 0.06360 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99928 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96994 0.00000 0.00000 0.00001 0.00001 -0.96992 D53 2.16520 0.00000 0.00000 0.00001 0.00001 2.16522 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00000 -1.22226 D65 -2.17095 -0.00000 0.00000 -0.00000 -0.00000 -2.17095 D66 0.95997 0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10474 0.00000 0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 0.00000 0.00000 0.00000 0.00000 3.02618 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92628 -0.00000 0.00000 -0.00004 -0.00004 -2.92631 D90 0.21694 -0.00000 0.00000 -0.00004 -0.00004 0.21691 D91 0.22998 -0.00000 0.00000 -0.00003 -0.00003 0.22995 D92 -2.90998 0.00000 0.00000 -0.00003 -0.00003 -2.91001 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.966483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763208 -1.701284 2.596189 2 9 0 -3.549680 -0.999927 1.766497 3 9 0 -6.991862 -0.956876 -1.398999 4 8 0 -0.814833 0.236510 -1.265627 5 7 0 -2.119227 2.019132 0.700683 6 7 0 1.555785 -1.052676 0.249849 7 7 0 -1.848976 2.725756 -0.421598 8 7 0 -3.658796 3.572159 0.623500 9 7 0 8.633196 0.990267 -1.670475 10 6 0 -1.514158 -0.222359 -0.134572 11 6 0 -0.878711 -1.580837 0.288836 12 6 0 -1.367220 0.817524 1.004044 13 6 0 -2.998765 -0.433027 -0.467696 14 6 0 -0.818962 -2.561859 -0.886528 15 6 0 0.489512 -1.408376 0.897817 16 6 0 -3.943041 -0.806146 0.487324 17 6 0 -3.470920 -0.247446 -1.767014 18 6 0 2.659042 -0.984259 1.074817 19 6 0 -5.286134 -0.988465 0.208139 20 6 0 -4.810078 -0.419752 -2.100278 21 6 0 -3.203812 2.529773 1.300530 22 6 0 2.417608 -1.300360 2.383218 23 6 0 -5.695395 -0.787358 -1.100665 24 6 0 3.954096 -0.573984 0.498418 25 6 0 -2.799308 3.644583 -0.421989 26 6 0 5.152279 -0.726585 1.207336 27 6 0 3.990543 -0.017020 -0.785813 28 6 0 6.357716 -0.323900 0.655582 29 6 0 5.190581 0.387167 -1.349142 30 6 0 6.379786 0.236097 -0.627250 31 6 0 7.625990 0.652899 -1.204315 32 1 0 -1.530189 -1.997617 1.061703 33 1 0 -0.313075 1.081622 1.107570 34 1 0 -1.735260 0.429385 1.952624 35 1 0 -0.160351 -2.178893 -1.666817 36 1 0 -1.815123 -2.714658 -1.308442 37 1 0 -0.436404 -3.527069 -0.546648 38 1 0 -1.012769 1.183304 -1.366100 39 1 0 -2.758126 0.033414 -2.532442 40 1 0 -5.983032 -1.274968 0.985266 41 1 0 -5.163981 -0.273254 -3.113406 42 1 0 -3.613150 2.120672 2.212769 43 1 0 3.102524 -1.307184 3.218081 44 1 0 -2.866938 4.390541 -1.200616 45 1 0 5.152783 -1.174207 2.194885 46 1 0 3.064266 0.097139 -1.336144 47 1 0 7.280715 -0.446844 1.210498 48 1 0 5.210246 0.820064 -2.342828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755385 4.676626 0.000000 4 O 4.599878 4.266373 6.292666 0.000000 5 N 5.073743 3.506689 6.083408 2.957289 0.000000 6 N 2.560113 5.326234 8.705753 3.094915 4.810922 7 N 5.960639 4.643368 6.400497 2.824567 1.353465 8 N 7.159247 4.714055 5.975951 4.773204 2.188177 9 N 9.348026 12.813904 15.748254 9.486691 11.058733 10 C 3.851060 2.891717 5.669526 1.406735 2.467396 11 C 2.834481 3.107252 6.372498 2.392318 3.829918 12 C 3.663065 2.940679 6.368650 2.407096 1.449622 13 C 5.014808 2.369916 4.133589 2.419614 2.855132 14 C 3.920863 4.115215 6.398694 2.823935 5.019503 15 C 1.745041 4.151687 7.839016 3.014541 4.311867 16 C 5.234249 1.352245 3.588348 3.734388 3.369572 17 C 6.251322 3.613604 3.610506 2.745979 3.613029 18 C 2.534341 6.247151 9.962954 4.362999 5.656164 19 C 6.542586 2.333213 2.343799 4.864677 4.395172 20 C 7.400043 4.108181 2.353821 4.133921 4.586307 21 C 5.942880 3.577085 5.813217 4.189443 1.340483 22 C 1.715558 6.006591 10.146983 5.111234 5.867949 23 C 7.497702 3.587464 1.341106 4.989529 4.889807 24 C 3.981610 7.622080 11.115790 5.148926 6.606846 25 C 7.097831 5.188834 6.301228 4.032967 2.089257 26 C 4.705624 8.724189 12.422809 6.530661 7.789125 27 C 4.968942 8.020933 11.039590 4.835922 6.609454 28 C 6.079611 9.992379 13.521582 7.446514 8.794908 29 C 6.287201 9.382079 12.256462 6.007885 7.765204 30 C 6.759435 10.288444 13.446923 7.222885 8.784979 31 C 8.190469 11.681316 14.707510 8.451309 10.023216 32 H 2.775271 2.360183 6.080136 3.304470 4.075730 33 H 3.334507 3.904183 7.419202 2.568665 2.075252 34 H 3.346082 2.317260 6.386467 3.352838 2.059632 35 H 4.387971 4.966403 6.945113 2.534458 5.202467 36 H 4.787573 3.924824 5.467781 3.116378 5.151488 37 H 3.827530 4.629209 7.092702 3.850282 5.928581 38 H 5.212933 4.584275 6.350670 0.972467 2.488865 39 H 6.458469 4.491685 4.493316 2.328617 3.847644 40 H 6.948997 2.570442 2.608378 5.836211 5.085378 41 H 8.352862 5.191096 2.597629 4.752813 5.391923 42 H 5.822960 3.152987 5.825106 4.845604 2.128032 43 H 2.452441 6.815667 11.105709 6.150798 6.683439 44 H 8.043881 6.190884 6.756420 4.633717 3.130110 45 H 4.439282 8.714743 12.667108 7.041144 8.081596 46 H 4.898208 7.387436 10.111409 3.882242 5.891632 47 H 6.780241 10.858752 14.518128 8.493295 9.731386 48 H 7.108251 9.845568 12.366882 6.148372 8.026325 6 7 8 9 10 6 N 0.000000 7 N 5.130281 0.000000 8 N 6.980012 2.254789 0.000000 9 N 7.612557 10.698016 12.767990 0.000000 10 C 3.203397 2.980918 4.424083 10.334324 0.000000 11 C 2.491434 4.471339 5.864660 10.046186 1.558374 12 C 3.551115 2.430204 3.603352 10.353320 1.548998 13 C 4.652178 3.361852 4.203316 11.780279 1.536038 14 C 3.034536 5.407029 6.926111 10.127955 2.553820 15 C 1.297429 4.929547 6.487637 8.869566 2.546990 16 C 5.509470 4.205423 4.389635 12.885843 2.574303 17 C 5.475755 3.644280 4.509905 12.167617 2.548415 18 C 1.379286 6.027080 7.802544 6.864831 4.411203 19 C 6.842347 5.099613 4.860046 14.184228 3.864217 20 C 6.815269 4.634685 4.967874 13.523850 3.842662 21 C 6.049102 2.199935 1.323611 12.300883 3.533933 22 C 2.314163 6.502333 7.985031 7.766141 4.791674 23 C 7.380643 5.253383 5.111347 14.449677 4.328429 24 C 2.458217 6.738721 8.669618 5.389338 5.515988 25 C 6.440687 1.321883 1.355364 11.802808 4.085029 26 C 3.736026 7.974312 9.821156 4.831787 6.818823 27 C 2.841343 6.461846 8.566256 4.832337 5.546892 28 C 4.873836 8.821027 10.747596 3.509328 7.912083 29 C 4.223940 7.475607 9.609733 3.509784 6.841070 30 C 5.069638 8.599606 10.652080 2.595178 7.922580 31 C 6.470778 9.730588 11.798702 1.159995 9.244064 32 H 3.327951 4.961054 5.978745 10.940140 2.140764 33 H 2.963705 2.720390 4.198922 9.368119 2.164690 34 H 3.990855 3.305023 3.917089 10.997560 2.197736 35 H 2.808397 5.334567 7.110504 9.347196 2.829946 36 H 4.068596 5.512326 6.830490 11.091660 2.771300 37 H 3.275033 6.411616 7.883660 10.194457 3.500353 38 H 3.769399 1.992607 4.082474 9.652697 1.934927 39 H 5.246958 3.539904 4.826375 11.463890 2.713422 40 H 7.577863 5.922455 5.387726 15.027255 4.725765 41 H 7.554749 5.218156 5.569314 13.929847 4.711396 42 H 6.375036 3.227743 2.152829 12.896914 3.924993 43 H 3.356721 7.350457 8.732427 7.730757 5.807829 44 H 7.161909 2.101101 2.150393 12.001489 4.923953 45 H 4.091006 8.430915 10.131197 5.633759 7.126043 46 H 2.472441 5.646766 7.817642 5.649995 4.744241 47 H 5.836498 9.802060 11.669184 3.492063 8.899966 48 H 4.856358 7.560119 9.748488 3.492509 7.154065 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528208 0.000000 14 C 1.532141 3.910893 3.075531 0.000000 15 C 1.507526 2.900581 3.870919 2.495299 0.000000 16 C 3.166965 3.088391 1.393893 3.837951 4.492073 17 C 3.567072 3.638472 1.394848 3.628312 4.912648 18 C 3.672787 4.411600 5.890160 4.293275 2.217671 19 C 4.447785 4.387818 2.448942 4.861017 5.831815 20 C 4.744642 4.798013 2.438515 4.689437 6.168599 21 C 4.829776 2.528393 3.456422 6.032864 5.414041 22 C 3.915460 4.551097 6.181996 4.770536 2.436316 23 C 5.075507 5.073317 2.792492 5.193679 6.529370 24 C 4.941022 5.523437 7.021077 5.352739 3.585955 25 C 5.612395 3.475156 4.082741 6.531270 6.171760 26 C 6.160051 6.702945 8.326550 6.588492 4.722503 27 C 5.225900 5.710138 7.008901 5.442214 4.126464 28 C 7.353929 7.816580 9.424299 7.674066 5.972486 29 C 6.587285 6.980505 8.277383 6.710096 5.511157 30 C 7.538318 7.938217 9.403745 7.727727 6.302813 31 C 8.919025 9.261845 10.705478 9.041730 7.719918 32 H 1.093368 2.820444 2.635093 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184173 2.624544 34 H 2.746427 1.088995 2.863241 4.224681 3.072392 35 H 2.167554 4.191485 3.541544 1.090542 2.755607 36 H 2.171109 4.245529 2.704386 1.092563 3.447505 37 H 2.163675 4.706013 4.018088 1.092474 2.726291 38 H 3.224478 2.424255 2.713639 3.780714 3.754861 39 H 3.754679 3.880230 2.130411 3.633846 4.938886 40 H 5.160684 5.067997 3.424297 5.641570 6.474509 41 H 5.625705 5.706013 3.422495 5.392206 7.024272 42 H 4.987970 2.864160 3.752831 6.272099 5.569122 43 H 4.950313 5.421712 7.181562 5.813784 3.495954 44 H 6.467524 4.458265 4.880713 7.254566 7.021155 45 H 6.338556 6.920660 8.607347 6.861664 4.845959 46 H 4.582928 5.062954 6.147815 4.727778 3.726462 47 H 8.289248 8.742313 10.415577 8.629924 6.866058 48 H 7.054458 7.380015 8.513179 7.064670 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630564 6.796715 0.000000 19 C 1.383865 2.783045 7.992307 0.000000 20 C 2.756218 1.390718 8.135579 2.424634 0.000000 21 C 3.512281 4.146580 6.839037 4.231711 4.779674 22 C 6.655563 7.280647 1.367525 8.010986 8.550828 23 C 2.364911 2.384075 8.635283 1.385967 1.384971 24 C 7.900557 7.769793 1.475712 9.254075 9.142634 25 C 4.684439 4.172296 7.311647 5.295894 4.835149 26 C 9.124122 9.134326 2.510018 10.489397 10.501572 27 C 8.073745 7.529229 2.484027 9.380212 8.907353 28 C 10.313413 10.123088 3.780480 11.671380 11.503199 29 C 9.392533 8.694767 3.763652 10.680780 10.061238 30 C 10.435004 9.928207 4.269688 11.759725 11.305442 31 C 11.782739 11.147585 5.704849 13.092442 12.514356 32 H 2.751612 3.851127 4.310073 3.981718 4.821353 33 H 4.138240 4.472320 3.619725 5.461278 5.724286 34 H 2.923686 4.160088 4.698811 4.202646 5.157669 35 H 4.564373 3.834109 4.110071 5.586254 4.990233 36 H 3.375682 3.006508 5.356524 4.162653 3.855302 37 H 4.557305 4.631793 4.321669 5.525767 5.585536 38 H 3.997448 2.872331 4.913105 5.045439 4.186689 39 H 3.350802 1.082976 6.587388 3.865986 2.145375 40 H 2.151581 3.865430 8.647426 1.082440 3.409955 41 H 3.839261 2.163306 8.902046 3.399869 1.083115 42 H 3.413539 4.633237 7.090552 4.060068 5.146723 43 H 7.572850 8.317716 2.212361 8.918011 9.575059 44 H 5.568904 4.711319 8.037569 6.063893 5.265368 45 H 9.262033 9.535397 2.740325 10.627918 10.875487 46 H 7.296802 6.558433 2.673268 8.561105 7.928201 47 H 11.252768 11.158091 4.654792 12.618390 12.535918 48 H 9.717870 8.765488 4.630823 10.952269 10.099647 21 22 23 24 25 21 C 0.000000 22 C 6.887852 0.000000 23 C 4.793441 8.844288 0.000000 24 C 7.842981 2.537890 9.783418 0.000000 25 C 2.091290 7.716078 5.337604 8.015730 0.000000 26 C 8.968658 3.031558 11.090654 1.400534 9.218978 27 C 7.911873 3.763489 9.721623 1.400282 7.722809 28 C 9.999112 4.411650 12.189204 2.421700 10.037983 29 C 9.059656 4.946477 10.951974 2.422021 8.678059 30 C 10.041048 5.207924 12.127720 2.794161 9.793655 31 C 11.273043 6.619128 13.399417 4.229344 10.874237 32 H 4.832734 4.221099 4.846597 5.693980 5.970463 33 H 3.238941 3.841581 6.110545 4.617450 3.884543 34 H 2.644523 4.519263 5.146427 5.957368 4.136240 35 H 6.343449 4.880623 5.735295 4.918603 6.513568 36 H 6.019905 5.791770 4.337530 6.413355 6.495719 37 H 6.910569 4.657010 5.955665 5.393456 7.551917 38 H 3.704668 5.656276 5.087332 5.588760 3.184488 39 H 4.595881 7.261604 3.369154 7.389789 4.182852 40 H 4.722236 8.516200 2.161390 9.973711 6.026479 41 H 5.584089 9.420633 2.144255 9.811985 5.308941 42 H 1.080325 6.935601 4.875574 8.213610 3.150649 43 H 7.626868 1.079885 9.814538 2.942673 8.520665 44 H 3.135550 8.553166 5.900914 8.605797 1.080411 45 H 9.184336 2.744552 11.344306 2.162202 9.659426 46 H 7.222089 4.025522 8.807352 2.146584 6.913866 47 H 10.899251 5.074798 13.184720 3.404352 11.000530 48 H 9.327032 5.884771 11.093231 3.404991 8.707496 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435183 32 H 6.803831 6.149355 8.073743 7.527824 8.391052 33 H 5.757574 4.828358 6.832221 6.066954 6.965551 34 H 7.023526 6.362636 8.230797 7.672726 8.517458 35 H 6.212407 4.762330 7.163780 5.942900 7.048849 36 H 7.669828 6.423095 8.738902 7.661780 8.736562 37 H 6.492500 5.654689 7.606952 6.901319 7.786422 38 H 6.948242 5.177899 7.789924 6.254253 7.489524 39 H 8.782827 6.971212 9.663837 8.044084 9.336610 40 H 11.151018 10.207417 12.381732 11.535241 12.558774 41 H 11.193728 9.449268 12.122596 10.524531 11.819432 42 H 9.270950 8.448513 10.383590 9.653908 10.558225 43 H 2.929452 4.299334 4.257879 5.300032 5.282872 44 H 9.812801 8.162334 10.524527 8.998482 10.153328 45 H 1.084260 3.402124 2.131746 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279937 3.311372 0.000000 34 H 9.881762 2.593479 1.778241 0.000000 35 H 8.298196 3.058454 4.283866 4.731153 0.000000 36 H 10.024265 2.492573 4.743944 4.530556 1.775879 37 H 9.105320 2.474345 4.898130 4.856637 1.774418 38 H 8.656538 4.034874 2.572733 3.479126 3.481583 39 H 10.487018 4.307063 4.508515 4.617236 3.520234 40 H 13.918204 4.511748 6.141408 4.678052 6.461752 41 H 12.964788 5.797362 6.571424 6.157474 5.546205 42 H 11.838458 4.756468 3.632022 2.540590 6.742349 43 H 6.622783 5.156423 4.671934 5.293506 5.938725 44 H 11.138739 6.907499 4.774818 5.187906 7.120423 45 H 4.583627 6.828194 6.012206 7.076393 6.644662 46 H 4.597344 5.589874 4.283384 5.827678 3.960786 47 H 2.675813 8.947574 7.746770 9.088803 8.163847 48 H 2.675812 8.060002 6.517724 8.175793 6.188219 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980101 4.815736 0.000000 39 H 3.152671 4.691568 2.393507 0.000000 40 H 4.970439 6.179304 6.022918 4.948348 0.000000 41 H 4.520310 6.286934 4.733625 2.493933 4.298067 42 H 6.245978 7.042946 4.522051 5.254021 4.318967 43 H 6.830347 5.623619 6.644764 8.319432 9.355951 44 H 7.183439 8.308051 3.708328 4.557428 6.825402 45 H 7.949717 6.655147 7.500167 9.294539 11.201772 46 H 5.631643 5.100282 4.219344 5.944362 9.440615 47 H 9.706817 8.492896 8.836182 10.724672 13.291482 48 H 7.932214 7.349046 6.309663 8.009352 11.864014 41 42 43 44 45 41 H 0.000000 42 H 6.041862 0.000000 43 H 10.463835 7.606650 0.000000 44 H 5.539508 4.166573 9.360739 0.000000 45 H 11.637237 9.364728 2.295251 10.334978 0.000000 46 H 8.426144 7.827985 4.765979 7.323309 4.294927 47 H 13.175612 11.237125 4.714643 11.497331 2.454826 48 H 10.460102 10.014857 6.315963 8.904710 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9246109850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8824942776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000002 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3173 2883. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1607 720. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000003432 -0.000002287 2 9 0.000000418 -0.000002291 -0.000000360 3 9 -0.000000595 0.000001987 0.000000346 4 8 -0.000000410 0.000001756 0.000000417 5 7 -0.000000022 -0.000000630 0.000003563 6 7 -0.000000095 -0.000000498 -0.000001540 7 7 -0.000000022 0.000000564 0.000004136 8 7 0.000000348 -0.000000730 0.000005541 9 7 -0.000000468 0.000001822 -0.000000509 10 6 -0.000000040 0.000000138 0.000000360 11 6 0.000000094 -0.000000376 -0.000001782 12 6 0.000000266 -0.000001377 0.000001309 13 6 -0.000000175 0.000000557 0.000000564 14 6 -0.000000331 0.000001232 -0.000002983 15 6 0.000000200 -0.000001183 -0.000001965 16 6 0.000000590 -0.000000445 -0.000000175 17 6 -0.000000565 0.000002437 0.000000343 18 6 0.000000569 -0.000001329 -0.000001524 19 6 -0.000000514 -0.000000182 -0.000000373 20 6 -0.000000346 0.000002889 0.000000597 21 6 0.000000441 -0.000002003 0.000004130 22 6 0.000000499 -0.000003324 -0.000002344 23 6 0.000000097 0.000001524 0.000000895 24 6 -0.000000007 -0.000000885 -0.000001643 25 6 0.000000125 0.000000639 0.000005524 26 6 0.000000114 -0.000001682 -0.000002142 27 6 -0.000000179 0.000000799 -0.000000601 28 6 0.000000090 -0.000001091 -0.000001907 29 6 -0.000000280 0.000001613 -0.000000549 30 6 -0.000000126 0.000000526 -0.000000918 31 6 0.000000002 0.000001554 -0.000000943 32 1 0.000000179 -0.000001499 -0.000002096 33 1 0.000000302 -0.000001446 0.000001591 34 1 0.000000433 -0.000002545 0.000001105 35 1 -0.000000463 0.000002155 -0.000002700 36 1 -0.000000428 0.000001727 -0.000003086 37 1 -0.000000193 0.000000674 -0.000004463 38 1 -0.000000094 0.000001853 0.000001919 39 1 -0.000000574 0.000003400 0.000000842 40 1 0.000000303 -0.000001169 -0.000000131 41 1 -0.000000716 0.000004221 0.000000980 42 1 0.000000499 -0.000002862 0.000003778 43 1 0.000000723 -0.000004392 -0.000002333 44 1 -0.000000181 0.000001660 0.000006591 45 1 0.000000502 -0.000003114 -0.000002562 46 1 -0.000000293 0.000001692 -0.000000485 47 1 0.000000281 -0.000001862 -0.000002138 48 1 -0.000000501 0.000002932 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006591 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000091 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 112 DE= -2.64D-11 DEPred=-2.97D-11 R= 8.89D-01 Trust test= 8.89D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00192 0.00313 0.00377 0.00501 0.00657 Eigenvalues --- 0.00900 0.00990 0.01191 0.01477 0.01514 Eigenvalues --- 0.01747 0.01883 0.01968 0.02096 0.02104 Eigenvalues --- 0.02147 0.02163 0.02180 0.02198 0.02206 Eigenvalues --- 0.02213 0.02215 0.02236 0.02250 0.02259 Eigenvalues --- 0.02275 0.02286 0.02301 0.02322 0.02478 Eigenvalues --- 0.02518 0.02700 0.03094 0.03481 0.03970 Eigenvalues --- 0.04985 0.05250 0.05322 0.05577 0.05611 Eigenvalues --- 0.05705 0.06060 0.06408 0.06499 0.07069 Eigenvalues --- 0.07736 0.08402 0.08543 0.09321 0.12308 Eigenvalues --- 0.14648 0.15396 0.15453 0.15945 0.15988 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16012 Eigenvalues --- 0.16026 0.16103 0.16179 0.16466 0.17132 Eigenvalues --- 0.17689 0.19395 0.20933 0.21983 0.22228 Eigenvalues --- 0.22892 0.23161 0.23287 0.23918 0.24167 Eigenvalues --- 0.24267 0.24752 0.24855 0.25047 0.25250 Eigenvalues --- 0.25354 0.25917 0.26271 0.26626 0.27463 Eigenvalues --- 0.28917 0.29224 0.29866 0.30807 0.32174 Eigenvalues --- 0.32590 0.32701 0.33869 0.34509 0.34517 Eigenvalues --- 0.34589 0.34672 0.34878 0.35103 0.35226 Eigenvalues --- 0.35474 0.35491 0.35556 0.35651 0.35663 Eigenvalues --- 0.35735 0.35784 0.36061 0.36068 0.36199 Eigenvalues --- 0.36960 0.40609 0.41365 0.42246 0.42607 Eigenvalues --- 0.42943 0.43554 0.44240 0.46005 0.46473 Eigenvalues --- 0.46607 0.46830 0.47590 0.47742 0.47920 Eigenvalues --- 0.48180 0.48995 0.49790 0.50451 0.52127 Eigenvalues --- 0.52482 0.53536 0.55454 0.56444 0.61329 Eigenvalues --- 0.64332 0.66197 1.29096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.13300079D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91987500D-03 Quartic linear search produced a step of -0.24910. Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 -0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00001 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 0.00000 0.00000 3.12249 D5 -2.84320 -0.00000 0.00001 0.00000 0.00001 -2.84319 D6 -0.75745 0.00000 0.00001 0.00000 0.00001 -0.75744 D7 1.35573 0.00000 0.00001 0.00000 0.00001 1.35574 D8 3.03744 0.00000 -0.00000 0.00001 0.00000 3.03745 D9 0.00982 0.00000 0.00000 -0.00000 0.00000 0.00982 D10 -1.02793 -0.00000 -0.00000 0.00000 -0.00000 -1.02793 D11 1.05843 -0.00000 -0.00000 0.00000 -0.00000 1.05842 D12 3.12155 -0.00000 -0.00000 0.00000 -0.00000 3.12155 D13 1.97340 -0.00000 -0.00001 0.00001 -0.00000 1.97340 D14 -2.22343 -0.00000 -0.00001 0.00001 0.00000 -2.22343 D15 -0.16031 -0.00000 -0.00001 0.00001 0.00000 -0.16031 D16 -0.01599 -0.00000 -0.00000 0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00001 -0.00000 -3.02903 D19 0.11910 0.00000 0.00000 -0.00001 -0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 -0.00000 0.00000 -0.00000 -2.98702 D33 -2.99198 -0.00000 -0.00000 0.00000 -0.00000 -2.99199 D34 -0.82029 -0.00000 -0.00000 0.00000 -0.00000 -0.82030 D35 1.22536 -0.00000 -0.00000 0.00000 -0.00000 1.22536 D36 1.17485 -0.00000 -0.00000 0.00000 -0.00000 1.17485 D37 -2.93664 -0.00000 -0.00000 0.00000 -0.00000 -2.93665 D38 -0.89099 0.00000 -0.00000 0.00000 -0.00000 -0.89099 D39 1.23016 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85399 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00000 -2.96119 D42 -2.99823 0.00000 -0.00000 0.00000 -0.00000 -2.99823 D43 1.20080 0.00000 -0.00000 0.00000 -0.00000 1.20080 D44 -0.90639 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07154 -0.00000 -0.00000 0.00000 -0.00000 -3.07155 D49 0.06360 -0.00000 -0.00000 0.00000 -0.00000 0.06360 D50 1.14877 0.00000 -0.00000 0.00000 -0.00000 1.14877 D51 -1.99927 0.00000 -0.00000 0.00000 -0.00000 -1.99927 D52 -0.96992 -0.00000 -0.00000 0.00000 -0.00000 -0.96993 D53 2.16522 -0.00000 -0.00000 0.00000 -0.00000 2.16521 D54 1.11856 0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 0.00000 -0.00000 -1.07253 D58 3.10827 -0.00000 -0.00000 0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 0.00000 -0.00000 1.02059 D60 -3.12414 -0.00000 -0.00000 0.00000 -0.00000 -3.12414 D61 1.05666 0.00000 -0.00000 0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93000 D64 -1.22226 0.00000 -0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 0.00000 0.00000 -0.00000 0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00000 0.95997 D67 -0.10475 -0.00000 0.00000 -0.00000 -0.00000 -0.10475 D68 3.02618 -0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 -0.00000 0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92631 0.00000 0.00001 -0.00002 -0.00001 -2.92632 D90 0.21691 0.00000 0.00001 -0.00002 -0.00001 0.21690 D91 0.22995 0.00000 0.00001 -0.00002 -0.00001 0.22994 D92 -2.91001 0.00000 0.00001 -0.00002 -0.00001 -2.91003 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 0.00000 0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.607545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763210 -1.701278 2.596190 2 9 0 -3.549680 -0.999939 1.766495 3 9 0 -6.991859 -0.956893 -1.399005 4 8 0 -0.814836 0.236522 -1.265622 5 7 0 -2.119240 2.019135 0.700687 6 7 0 1.555787 -1.052667 0.249851 7 7 0 -1.848983 2.725763 -0.421590 8 7 0 -3.658809 3.572161 0.623501 9 7 0 8.633206 0.990241 -1.670485 10 6 0 -1.514160 -0.222353 -0.134569 11 6 0 -0.878709 -1.580829 0.288837 12 6 0 -1.367230 0.817530 1.004049 13 6 0 -2.998766 -0.433026 -0.467695 14 6 0 -0.818958 -2.561848 -0.886529 15 6 0 0.489514 -1.408366 0.897819 16 6 0 -3.943041 -0.806154 0.487322 17 6 0 -3.470921 -0.247442 -1.767014 18 6 0 2.659045 -0.984253 1.074818 19 6 0 -5.286133 -0.988479 0.208135 20 6 0 -4.810077 -0.419754 -2.100279 21 6 0 -3.203829 2.529773 1.300529 22 6 0 2.417611 -1.300357 2.383219 23 6 0 -5.695393 -0.787369 -1.100668 24 6 0 3.954100 -0.573984 0.498418 25 6 0 -2.799315 3.644590 -0.421983 26 6 0 5.152282 -0.726581 1.207338 27 6 0 3.990549 -0.017028 -0.785817 28 6 0 6.357721 -0.323902 0.655581 29 6 0 5.190589 0.387152 -1.349147 30 6 0 6.379793 0.236085 -0.627254 31 6 0 7.625998 0.652881 -1.204322 32 1 0 -1.530186 -1.997613 1.061703 33 1 0 -0.313086 1.081631 1.107580 34 1 0 -1.735273 0.429388 1.952627 35 1 0 -0.160349 -2.178879 -1.666817 36 1 0 -1.815119 -2.714649 -1.308442 37 1 0 -0.436397 -3.527058 -0.546652 38 1 0 -1.012769 1.183317 -1.366091 39 1 0 -2.758127 0.033426 -2.532439 40 1 0 -5.983029 -1.274990 0.985261 41 1 0 -5.163980 -0.273254 -3.113406 42 1 0 -3.613172 2.120668 2.212764 43 1 0 3.102528 -1.307187 3.218081 44 1 0 -2.866942 4.390551 -1.200608 45 1 0 5.152785 -1.174195 2.194891 46 1 0 3.064273 0.097129 -1.336150 47 1 0 7.280719 -0.446845 1.210500 48 1 0 5.210255 0.820043 -2.342836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755385 4.676627 0.000000 4 O 4.599879 4.266373 6.292666 0.000000 5 N 5.073748 3.506695 6.083408 2.957288 0.000000 6 N 2.560113 5.326235 8.705753 3.094918 4.810929 7 N 5.960640 4.643376 6.400505 2.824566 1.353465 8 N 7.159253 4.714068 5.975958 4.773202 2.188177 9 N 9.348027 12.813912 15.748259 9.486701 11.058760 10 C 3.851061 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107248 6.372496 2.392319 3.829919 12 C 3.663069 2.940681 6.368649 2.407097 1.449622 13 C 5.014809 2.369916 4.133590 2.419614 2.855131 14 C 3.920863 4.115208 6.398688 2.823935 5.019502 15 C 1.745041 4.151686 7.839015 3.014542 4.311870 16 C 5.234249 1.352246 3.588348 3.734388 3.369574 17 C 6.251323 3.613604 3.610506 2.745979 3.613026 18 C 2.534341 6.247153 9.962956 4.363004 5.656176 19 C 6.542586 2.333214 2.343799 4.864677 4.395175 20 C 7.400043 4.108181 2.353821 4.133921 4.586304 21 C 5.942888 3.577094 5.813217 4.189442 1.340483 22 C 1.715558 6.006593 10.146985 5.111238 5.867961 23 C 7.497702 3.587464 1.341106 4.989529 4.889807 24 C 3.981610 7.622084 11.115793 5.148933 6.606863 25 C 7.097834 5.188847 6.301241 4.032966 2.089257 26 C 4.705624 8.724192 12.422811 6.530666 7.789139 27 C 4.968942 8.020939 11.039594 4.835931 6.609477 28 C 6.079612 9.992384 13.521585 7.446520 8.794926 29 C 6.287202 9.382086 12.256466 6.007894 7.765229 30 C 6.759436 10.288451 13.446928 7.222894 8.785002 31 C 8.190471 11.681324 14.707515 8.451318 10.023241 32 H 2.775271 2.360178 6.080136 3.304471 4.075731 33 H 3.334509 3.904183 7.419202 2.568668 2.075251 34 H 3.346091 2.317260 6.386463 3.352839 2.059632 35 H 4.387971 4.966397 6.945106 2.534457 5.202466 36 H 4.787572 3.924815 5.467774 3.116378 5.151486 37 H 3.827529 4.629202 7.092696 3.850282 5.928581 38 H 5.212932 4.584279 6.350676 0.972467 2.488863 39 H 6.458471 4.491685 4.493316 2.328617 3.847639 40 H 6.948996 2.570441 2.608380 5.836211 5.085381 41 H 8.352863 5.191096 2.597629 4.752813 5.391920 42 H 5.822972 3.152995 5.825099 4.845603 2.128032 43 H 2.452441 6.815671 11.105711 6.150803 6.683454 44 H 8.043882 6.190897 6.756438 4.633715 3.130110 45 H 4.439282 8.714745 12.667110 7.041148 8.081606 46 H 4.898209 7.387444 10.111414 3.882253 5.891657 47 H 6.780240 10.858755 14.518131 8.493301 9.731402 48 H 7.108252 9.845577 12.366887 6.148382 8.026353 6 7 8 9 10 6 N 0.000000 7 N 5.130284 0.000000 8 N 6.980018 2.254789 0.000000 9 N 7.612557 10.698039 12.768019 0.000000 10 C 3.203400 2.980918 4.424084 10.334334 0.000000 11 C 2.491434 4.471339 5.864662 10.046186 1.558374 12 C 3.551123 2.430203 3.603352 10.353341 1.548998 13 C 4.652180 3.361856 4.203318 11.780287 1.536037 14 C 3.034535 5.407028 6.926111 10.127948 2.553819 15 C 1.297429 4.929547 6.487641 8.869567 2.546991 16 C 5.509471 4.205430 4.389644 12.885850 2.574303 17 C 5.475757 3.644283 4.509903 12.167623 2.548415 18 C 1.379286 6.027086 7.802556 6.864831 4.411207 19 C 6.842348 5.099622 4.860057 14.184235 3.864217 20 C 6.815270 4.634690 4.967874 13.523855 3.842662 21 C 6.049111 2.199935 1.323611 12.300913 3.533933 22 C 2.314163 6.502340 7.985044 7.766142 4.791678 23 C 7.380643 5.253391 5.111353 14.449682 4.328429 24 C 2.458217 6.738732 8.669633 5.389338 5.515994 25 C 6.440690 1.321883 1.355364 11.802833 4.085031 26 C 3.736026 7.974321 9.821170 4.831787 6.818828 27 C 2.841342 6.461865 8.566279 4.832337 5.546901 28 C 4.873837 8.821039 10.747614 3.509329 7.912089 29 C 4.223939 7.475629 9.609758 3.509784 6.841079 30 C 5.069638 8.599625 10.652104 2.595178 7.922588 31 C 6.470778 9.730609 11.798728 1.159995 9.244073 32 H 3.327951 4.961055 5.978749 10.940139 2.140765 33 H 2.963716 2.720388 4.198920 9.368145 2.164691 34 H 3.990865 3.305023 3.917090 10.997583 2.197735 35 H 2.808397 5.334566 7.110502 9.347189 2.829945 36 H 4.068595 5.512327 6.830489 11.091653 2.771299 37 H 3.275031 6.411615 7.883661 10.194443 3.500352 38 H 3.769399 1.992605 4.082472 9.652708 1.934928 39 H 5.246960 3.539903 4.826368 11.463897 2.713422 40 H 7.577862 5.922465 5.387740 15.027260 4.725764 41 H 7.554751 5.218160 5.569312 13.929852 4.711396 42 H 6.375047 3.227743 2.152829 12.896948 3.924993 43 H 3.356721 7.350466 8.732443 7.730760 5.807834 44 H 7.161911 2.101101 2.150392 12.001511 4.923955 45 H 4.091008 8.430919 10.131206 5.633759 7.126047 46 H 2.472440 5.646788 7.817666 5.649995 4.744251 47 H 5.836498 9.802071 11.669200 3.492064 8.899972 48 H 4.856357 7.560145 9.748517 3.492509 7.154075 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532141 3.910893 3.075528 0.000000 15 C 1.507526 2.900585 3.870919 2.495299 0.000000 16 C 3.166962 3.088391 1.393893 3.837945 4.492072 17 C 3.567072 3.638470 1.394848 3.628310 4.912649 18 C 3.672788 4.411612 5.890163 4.293273 2.217671 19 C 4.447783 4.387818 2.448943 4.861011 5.831815 20 C 4.744642 4.798012 2.438515 4.689434 6.168599 21 C 4.829778 2.528393 3.456421 6.032863 5.414046 22 C 3.915460 4.551107 6.181999 4.770534 2.436316 23 C 5.075505 5.073315 2.792492 5.193674 6.529369 24 C 4.941022 5.523452 7.021082 5.352735 3.585955 25 C 5.612397 3.475155 4.082747 6.531271 6.171761 26 C 6.160052 6.702958 8.326554 6.588490 4.722504 27 C 5.225900 5.710158 7.008907 5.442207 4.126463 28 C 7.353929 7.816595 9.424304 7.674062 5.972486 29 C 6.587284 6.980526 8.277390 6.710088 5.511157 30 C 7.538319 7.938236 9.403751 7.727721 6.302813 31 C 8.919025 9.261865 10.705485 9.041723 7.719918 32 H 1.093368 2.820444 2.635094 2.149375 2.110274 33 H 2.842352 1.091645 3.462449 4.184175 2.624548 34 H 2.746428 1.088995 2.863238 4.224681 3.072399 35 H 2.167554 4.191486 3.541541 1.090542 2.755607 36 H 2.171109 4.245528 2.704382 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726291 38 H 3.224478 2.424254 2.713644 3.780715 3.754859 39 H 3.754681 3.880227 2.130412 3.633847 4.938887 40 H 5.160681 5.067996 3.424296 5.641562 6.474507 41 H 5.625706 5.706011 3.422495 5.392204 7.024273 42 H 4.987972 2.864161 3.752827 6.272098 5.569129 43 H 4.950313 5.421724 7.181566 5.813781 3.495954 44 H 6.467526 4.458265 4.880720 7.254566 7.021156 45 H 6.338557 6.920669 8.607350 6.861665 4.845960 46 H 4.582928 5.062976 6.147822 4.727769 3.726461 47 H 8.289248 8.742327 10.415581 8.629921 6.866058 48 H 7.054457 7.380037 8.513187 7.064660 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796718 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512286 4.146575 6.839051 4.231715 4.779669 22 C 6.655566 7.280650 1.367525 8.010988 8.550830 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900561 7.769797 1.475712 9.254079 9.142637 25 C 4.684449 4.172299 7.311655 5.295908 4.835156 26 C 9.124125 9.134329 2.510018 10.489400 10.501575 27 C 8.073751 7.529234 2.484027 9.380218 8.907358 28 C 10.313417 10.123093 3.780479 11.671383 11.503202 29 C 9.392539 8.694773 3.763652 10.680786 10.061243 30 C 10.435010 9.928213 4.269689 11.759730 11.305446 31 C 11.782745 11.147592 5.704849 13.092448 12.514361 32 H 2.751610 3.851128 4.310073 3.981716 4.821354 33 H 4.138239 4.472320 3.619740 5.461278 5.724286 34 H 2.923683 4.160084 4.698825 4.202643 5.157665 35 H 4.564367 3.834107 4.110071 5.586247 4.990229 36 H 3.375674 3.006506 5.356523 4.162644 3.855299 37 H 4.557299 4.631792 4.321664 5.525760 5.585533 38 H 3.997452 2.872337 4.913107 5.045445 4.186695 39 H 3.350802 1.082976 6.587392 3.865986 2.145375 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839261 2.163305 8.902049 3.399868 1.083115 42 H 3.413539 4.633229 7.090569 4.060065 5.146713 43 H 7.572854 8.317719 2.212360 8.918014 9.575062 44 H 5.568917 4.711325 8.037575 6.063910 5.265378 45 H 9.262035 9.535400 2.740325 10.627920 10.875490 46 H 7.296809 6.558439 2.673269 8.561112 7.928206 47 H 11.252771 11.158095 4.654791 12.618393 12.535921 48 H 9.717877 8.765495 4.630823 10.952276 10.099652 21 22 23 24 25 21 C 0.000000 22 C 6.887866 0.000000 23 C 4.793441 8.844290 0.000000 24 C 7.842999 2.537891 9.783421 0.000000 25 C 2.091291 7.716086 5.337616 8.015742 0.000000 26 C 8.968674 3.031558 11.090656 1.400533 9.218987 27 C 7.911897 3.763490 9.721627 1.400282 7.722828 28 C 9.999132 4.411650 12.189207 2.421700 10.037997 29 C 9.059683 4.946479 10.951979 2.422021 8.678081 30 C 10.041074 5.207926 12.127724 2.794161 9.793675 31 C 11.273071 6.619130 13.399422 4.229344 10.874260 32 H 4.832736 4.221098 4.846596 5.693979 5.970466 33 H 3.238941 3.841592 6.110544 4.617469 3.884541 34 H 2.644524 4.519278 5.146422 5.957385 4.136240 35 H 6.343447 4.880622 5.735289 4.918600 6.513566 36 H 6.019902 5.791769 4.337523 6.413352 6.495720 37 H 6.910569 4.657005 5.955659 5.393448 7.551918 38 H 3.704666 5.656277 5.087339 5.588765 3.184486 39 H 4.595873 7.261607 3.369154 7.389793 4.182850 40 H 4.722242 8.516201 2.161390 9.973713 6.026494 41 H 5.584083 9.420635 2.144255 9.811988 5.308945 42 H 1.080325 6.935620 4.875567 8.213631 3.150650 43 H 7.626887 1.079885 9.814541 2.942674 8.520676 44 H 3.135550 8.553172 5.900930 8.605806 1.080411 45 H 9.184348 2.744551 11.344307 2.162202 9.659431 46 H 7.222114 4.025524 8.807357 2.146585 6.913888 47 H 10.899270 5.074797 13.184723 3.404352 11.000542 48 H 9.327062 5.884773 11.093237 3.404991 8.707523 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803831 6.149355 8.073742 7.527823 8.391052 33 H 5.757589 4.828383 6.832239 6.066980 6.965575 34 H 7.023541 6.362657 8.230815 7.672747 8.517479 35 H 6.212406 4.762323 7.163777 5.942892 7.048844 36 H 7.669827 6.423089 8.738899 7.661773 8.736557 37 H 6.492495 5.654676 7.606944 6.901305 7.786410 38 H 6.948245 5.177909 7.789929 6.254264 7.489533 39 H 8.782831 6.971217 9.663842 8.044090 9.336615 40 H 11.151019 10.207421 12.381735 11.535246 12.558778 41 H 11.193731 9.449272 12.122600 10.524535 11.819437 42 H 9.270971 8.448539 10.383615 9.653937 10.558254 43 H 2.929451 4.299336 4.257879 5.300034 5.282874 44 H 9.812808 8.162351 10.524538 8.998503 10.153345 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279962 3.311372 0.000000 34 H 9.881784 2.593479 1.778241 0.000000 35 H 8.298190 3.058453 4.283870 4.731154 0.000000 36 H 10.024259 2.492572 4.743945 4.530553 1.775879 37 H 9.105307 2.474345 4.898133 4.856638 1.774418 38 H 8.656548 4.034875 2.572731 3.479125 3.481583 39 H 10.487024 4.307066 4.508515 4.617232 3.520234 40 H 13.918209 4.511744 6.141407 4.678048 6.461744 41 H 12.964793 5.797363 6.571424 6.157470 5.546202 42 H 11.838489 4.756471 3.632024 2.540592 6.742347 43 H 6.622786 5.156422 4.671947 5.293523 5.938724 44 H 11.138759 6.907503 4.774815 5.187907 7.120421 45 H 4.583627 6.828194 6.012216 7.076405 6.644665 46 H 4.597344 5.589874 4.283412 5.827700 3.960775 47 H 2.675813 8.947573 7.746786 9.088819 8.163846 48 H 2.675812 8.060001 6.517752 8.175816 6.188208 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980104 4.815737 0.000000 39 H 3.152674 4.691570 2.393511 0.000000 40 H 4.970429 6.179296 6.022923 4.948348 0.000000 41 H 4.520308 6.286932 4.733631 2.493933 4.298068 42 H 6.245974 7.042946 4.522049 5.254012 4.318967 43 H 6.830345 5.623613 6.644766 8.319435 9.355953 44 H 7.183441 8.308052 3.708327 4.557428 6.825421 45 H 7.949718 6.655146 7.500167 9.294543 11.201773 46 H 5.631636 5.100267 4.219357 5.944368 9.440621 47 H 9.706815 8.492889 8.836186 10.724676 13.291484 48 H 7.932206 7.349030 6.309677 8.009359 11.864020 41 42 43 44 45 41 H 0.000000 42 H 6.041851 0.000000 43 H 10.463838 7.606674 0.000000 44 H 5.539518 4.166574 9.360748 0.000000 45 H 11.637240 9.364745 2.295247 10.334980 0.000000 46 H 8.426148 7.828013 4.765982 7.323329 4.294927 47 H 13.175615 11.237149 4.714642 11.497341 2.454825 48 H 10.460106 10.014888 6.315966 8.904735 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237494822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816328020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 837. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3060 377. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000568 -0.000003486 -0.000002311 2 9 0.000000385 -0.000002246 -0.000000393 3 9 -0.000000352 0.000002020 0.000000460 4 8 -0.000000272 0.000001623 0.000000581 5 7 0.000000327 -0.000000765 0.000003458 6 7 0.000000011 -0.000000480 -0.000001668 7 7 0.000000025 0.000000633 0.000004043 8 7 0.000000259 -0.000000764 0.000005738 9 7 -0.000000382 0.000001959 -0.000000533 10 6 -0.000000038 0.000000164 0.000000144 11 6 0.000000041 -0.000000347 -0.000001730 12 6 0.000000224 -0.000001424 0.000001448 13 6 -0.000000116 0.000000631 0.000000236 14 6 -0.000000272 0.000001145 -0.000003076 15 6 0.000000215 -0.000001261 -0.000001872 16 6 0.000000114 -0.000000619 -0.000000036 17 6 -0.000000452 0.000002425 0.000000566 18 6 0.000000216 -0.000001520 -0.000001824 19 6 0.000000002 -0.000000142 0.000000052 20 6 -0.000000461 0.000002875 0.000000674 21 6 0.000000198 -0.000001678 0.000004085 22 6 0.000000481 -0.000003210 -0.000002112 23 6 -0.000000271 0.000001584 0.000000362 24 6 0.000000101 -0.000000798 -0.000001561 25 6 0.000000010 0.000000550 0.000005591 26 6 0.000000266 -0.000001841 -0.000002039 27 6 -0.000000189 0.000000936 -0.000000790 28 6 0.000000160 -0.000001113 -0.000001699 29 6 -0.000000358 0.000001637 -0.000000612 30 6 -0.000000190 0.000000605 -0.000000987 31 6 -0.000000096 0.000001354 -0.000000876 32 1 0.000000224 -0.000001362 -0.000002149 33 1 0.000000305 -0.000001522 0.000001576 34 1 0.000000484 -0.000002535 0.000001123 35 1 -0.000000452 0.000002167 -0.000002720 36 1 -0.000000365 0.000001739 -0.000003035 37 1 -0.000000210 0.000000701 -0.000004428 38 1 -0.000000234 0.000001820 0.000001966 39 1 -0.000000561 0.000003360 0.000000813 40 1 0.000000201 -0.000001150 -0.000000172 41 1 -0.000000723 0.000004207 0.000000952 42 1 0.000000628 -0.000002816 0.000003750 43 1 0.000000706 -0.000004346 -0.000002303 44 1 -0.000000149 0.000001620 0.000006570 45 1 0.000000495 -0.000003074 -0.000002652 46 1 -0.000000287 0.000001651 -0.000000457 47 1 0.000000287 -0.000001838 -0.000002157 48 1 -0.000000502 0.000002930 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000037 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 113 DE= -4.09D-12 DEPred=-7.61D-12 R= 5.38D-01 Trust test= 5.38D-01 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00187 0.00311 0.00398 0.00466 0.00664 Eigenvalues --- 0.00888 0.00992 0.01177 0.01480 0.01514 Eigenvalues --- 0.01744 0.01884 0.01974 0.02093 0.02103 Eigenvalues --- 0.02148 0.02163 0.02179 0.02198 0.02207 Eigenvalues --- 0.02213 0.02215 0.02235 0.02250 0.02259 Eigenvalues --- 0.02275 0.02286 0.02300 0.02325 0.02482 Eigenvalues --- 0.02520 0.02699 0.03061 0.03507 0.03979 Eigenvalues --- 0.04993 0.05241 0.05324 0.05597 0.05612 Eigenvalues --- 0.05704 0.06073 0.06409 0.06522 0.07006 Eigenvalues --- 0.07731 0.08394 0.08563 0.09319 0.12310 Eigenvalues --- 0.14661 0.15438 0.15512 0.15931 0.15990 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16012 Eigenvalues --- 0.16028 0.16105 0.16169 0.16464 0.17127 Eigenvalues --- 0.17690 0.19403 0.20911 0.21981 0.22247 Eigenvalues --- 0.22888 0.23145 0.23353 0.23967 0.24199 Eigenvalues --- 0.24292 0.24792 0.24855 0.25045 0.25243 Eigenvalues --- 0.25425 0.25914 0.26261 0.26663 0.27501 Eigenvalues --- 0.28918 0.29214 0.29861 0.30789 0.32161 Eigenvalues --- 0.32569 0.32717 0.33953 0.34511 0.34520 Eigenvalues --- 0.34589 0.34671 0.34878 0.35104 0.35251 Eigenvalues --- 0.35466 0.35491 0.35557 0.35652 0.35668 Eigenvalues --- 0.35740 0.35779 0.36057 0.36069 0.36197 Eigenvalues --- 0.36990 0.40754 0.41345 0.42253 0.42645 Eigenvalues --- 0.42929 0.43554 0.44375 0.45991 0.46516 Eigenvalues --- 0.46610 0.46832 0.47594 0.47755 0.47930 Eigenvalues --- 0.48164 0.49005 0.49839 0.50465 0.52146 Eigenvalues --- 0.52498 0.53542 0.55461 0.56465 0.61380 Eigenvalues --- 0.64359 0.66288 1.29173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.74587919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86819770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00001 -0.00001 3.12249 D5 -2.84319 0.00000 0.00000 -0.00000 -0.00000 -2.84320 D6 -0.75744 0.00000 0.00000 -0.00001 -0.00001 -0.75745 D7 1.35574 0.00000 0.00000 -0.00000 -0.00000 1.35574 D8 3.03745 -0.00000 0.00000 -0.00001 -0.00001 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02793 0.00000 0.00000 -0.00000 -0.00000 -1.02793 D11 1.05842 0.00000 0.00000 -0.00000 -0.00000 1.05842 D12 3.12155 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97340 -0.00000 0.00000 -0.00002 -0.00002 1.97338 D14 -2.22343 -0.00000 0.00000 -0.00002 -0.00002 -2.22345 D15 -0.16031 -0.00000 0.00000 -0.00002 -0.00002 -0.16032 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00001 0.00001 -3.02902 D19 0.11910 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00001 0.00001 -3.12640 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13553 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 0.00000 0.00000 -0.92117 D31 1.25051 0.00000 0.00000 0.00000 0.00000 1.25052 D32 -2.98702 -0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99198 D34 -0.82030 0.00000 0.00000 0.00000 0.00000 -0.82029 D35 1.22536 0.00000 0.00000 0.00000 0.00000 1.22536 D36 1.17485 0.00000 0.00000 0.00000 0.00000 1.17485 D37 -2.93665 0.00000 0.00000 0.00000 0.00000 -2.93664 D38 -0.89099 0.00000 0.00000 0.00000 0.00000 -0.89099 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23016 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85399 D41 -2.96119 0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99823 -0.00000 0.00000 0.00000 0.00000 -2.99823 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90639 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00000 0.00000 -3.07154 D49 0.06360 0.00000 0.00000 0.00001 0.00001 0.06360 D50 1.14877 0.00000 0.00000 0.00000 0.00000 1.14878 D51 -1.99927 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96993 0.00000 0.00000 0.00001 0.00001 -0.96992 D53 2.16521 0.00000 0.00000 0.00001 0.00001 2.16522 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12414 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00001 0.00001 1.93001 D64 -1.22227 0.00000 0.00000 0.00002 0.00002 -1.22225 D65 -2.17095 0.00000 0.00000 0.00001 0.00001 -2.17094 D66 0.95997 0.00000 0.00000 0.00002 0.00002 0.95998 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10473 D68 3.02617 0.00000 0.00000 0.00002 0.00002 3.02619 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00001 0.00001 -3.12333 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13044 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 0.00000 0.00000 0.00007 0.00007 -2.92625 D90 0.21690 0.00000 0.00000 0.00007 0.00007 0.21697 D91 0.22994 0.00000 0.00000 0.00008 0.00008 0.23002 D92 -2.91003 0.00000 0.00000 0.00008 0.00008 -2.90994 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00001 0.00001 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11919 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.873439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763210 -1.701294 2.596194 2 9 0 -3.549677 -0.999901 1.766508 3 9 0 -6.991865 -0.956875 -1.398982 4 8 0 -0.814831 0.236489 -1.265635 5 7 0 -2.119213 2.019136 0.700661 6 7 0 1.555781 -1.052680 0.249854 7 7 0 -1.848956 2.725751 -0.421623 8 7 0 -3.658782 3.572161 0.623458 9 7 0 8.633184 0.990307 -1.670460 10 6 0 -1.514155 -0.222366 -0.134574 11 6 0 -0.878714 -1.580843 0.288846 12 6 0 -1.367210 0.817527 1.004032 13 6 0 -2.998764 -0.433031 -0.467693 14 6 0 -0.818972 -2.561876 -0.886508 15 6 0 0.489510 -1.408382 0.897824 16 6 0 -3.943040 -0.806134 0.487333 17 6 0 -3.470921 -0.247466 -1.767013 18 6 0 2.659040 -0.984265 1.074819 19 6 0 -5.286134 -0.988451 0.208153 20 6 0 -4.810080 -0.419770 -2.100272 21 6 0 -3.203803 2.529780 1.300497 22 6 0 2.417610 -1.300370 2.383220 23 6 0 -5.695397 -0.787359 -1.100653 24 6 0 3.954091 -0.573983 0.498421 25 6 0 -2.799289 3.644578 -0.422027 26 6 0 5.152285 -0.726658 1.207305 27 6 0 3.990525 -0.016936 -0.785775 28 6 0 6.357720 -0.323963 0.655553 29 6 0 5.190561 0.387262 -1.349100 30 6 0 6.379777 0.236118 -0.627242 31 6 0 7.625978 0.652931 -1.204304 32 1 0 -1.530194 -1.997612 1.061718 33 1 0 -0.313063 1.081621 1.107552 34 1 0 -1.735249 0.429399 1.952617 35 1 0 -0.160360 -2.178921 -1.666802 36 1 0 -1.815133 -2.714675 -1.308419 37 1 0 -0.436417 -3.527085 -0.546620 38 1 0 -1.012760 1.183283 -1.366116 39 1 0 -2.758126 0.033382 -2.532446 40 1 0 -5.983032 -1.274940 0.985285 41 1 0 -5.163984 -0.273284 -3.113401 42 1 0 -3.613145 2.120685 2.212737 43 1 0 3.102528 -1.307192 3.218081 44 1 0 -2.866915 4.390530 -1.200660 45 1 0 5.152797 -1.174349 2.194824 46 1 0 3.064239 0.097279 -1.336080 47 1 0 7.280727 -0.446966 1.210443 48 1 0 5.210215 0.820224 -2.342758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755385 4.676626 0.000000 4 O 4.599885 4.266373 6.292666 0.000000 5 N 5.073756 3.506685 6.083410 2.957290 0.000000 6 N 2.560114 5.326230 8.705750 3.094909 4.810910 7 N 5.960651 4.643367 6.400506 2.824570 1.353465 8 N 7.159262 4.714045 5.975941 4.773200 2.188178 9 N 9.348024 12.813890 15.748249 9.486680 11.058695 10 C 3.851067 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107253 6.372496 2.392318 3.829918 12 C 3.663077 2.940676 6.368651 2.407097 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855133 14 C 3.920857 4.115217 6.398693 2.823934 5.019503 15 C 1.745041 4.151686 7.839014 3.014542 4.311866 16 C 5.234252 1.352246 3.588348 3.734388 3.369571 17 C 6.251324 3.613604 3.610506 2.745980 3.613034 18 C 2.534341 6.247146 9.962951 4.362997 5.656156 19 C 6.542587 2.333214 2.343799 4.864677 4.395172 20 C 7.400044 4.108181 2.353821 4.133922 4.586311 21 C 5.942895 3.577072 5.813206 4.189439 1.340483 22 C 1.715558 6.006590 10.146982 5.111238 5.867953 23 C 7.497703 3.587464 1.341106 4.989530 4.889809 24 C 3.981609 7.622073 11.115786 5.148920 6.606829 25 C 7.097845 5.188830 6.301230 4.032966 2.089257 26 C 4.705625 8.724191 12.422806 6.530663 7.789143 27 C 4.968937 8.020911 11.039583 4.835900 6.609385 28 C 6.079612 9.992379 13.521579 7.446513 8.794915 29 C 6.287197 9.382057 12.256454 6.007863 7.765135 30 C 6.759433 10.288432 13.446918 7.222875 8.784947 31 C 8.190467 11.681303 14.707505 8.451298 10.023180 32 H 2.775270 2.360184 6.080133 3.304470 4.075730 33 H 3.334521 3.904181 7.419203 2.568664 2.075252 34 H 3.346093 2.317258 6.386468 3.352839 2.059632 35 H 4.387966 4.966405 6.945112 2.534457 5.202468 36 H 4.787567 3.924827 5.467779 3.116377 5.151489 37 H 3.827518 4.629212 7.092700 3.850281 5.928581 38 H 5.212941 4.584275 6.350673 0.972467 2.488866 39 H 6.458472 4.491684 4.493316 2.328618 3.847650 40 H 6.948999 2.570442 2.608379 5.836211 5.085376 41 H 8.352863 5.191096 2.597629 4.752814 5.391929 42 H 5.822975 3.152967 5.825086 4.845599 2.128031 43 H 2.452442 6.815668 11.105709 6.150802 6.683445 44 H 8.043894 6.190880 6.756425 4.633716 3.130111 45 H 4.439285 8.714755 12.667105 7.041152 8.081646 46 H 4.898202 7.387404 10.111400 3.882206 5.891521 47 H 6.780242 10.858757 14.518126 8.493299 9.731413 48 H 7.108246 9.845539 12.366873 6.148343 8.026226 6 7 8 9 10 6 N 0.000000 7 N 5.130268 0.000000 8 N 6.980000 2.254789 0.000000 9 N 7.612558 10.697972 12.767946 0.000000 10 C 3.203391 2.980920 4.424079 10.334313 0.000000 11 C 2.491434 4.471341 5.864656 10.046188 1.558373 12 C 3.551103 2.430204 3.603352 10.353291 1.548998 13 C 4.652173 3.361858 4.203308 11.780270 1.536037 14 C 3.034541 5.407032 6.926105 10.127973 2.553819 15 C 1.297429 4.929546 6.487636 8.869567 2.546989 16 C 5.509466 4.205426 4.389624 12.885833 2.574303 17 C 5.475751 3.644292 4.509899 12.167611 2.548415 18 C 1.379286 6.027071 7.802539 6.864830 4.411199 19 C 6.842344 5.099619 4.860034 14.184220 3.864217 20 C 6.815265 4.634697 4.967866 13.523845 3.842662 21 C 6.049091 2.199935 1.323611 12.300846 3.533928 22 C 2.314164 6.502336 7.985039 7.766137 4.791676 23 C 7.380639 5.253392 5.111337 14.449671 4.328430 24 C 2.458217 6.738701 8.669601 5.389337 5.515981 25 C 6.440674 1.321883 1.355364 11.802761 4.085028 26 C 3.736020 7.974328 9.821183 4.831787 6.818825 27 C 2.841350 6.461770 8.566180 4.832338 5.546870 28 C 4.873832 8.821031 10.747610 3.509327 7.912082 29 C 4.223945 7.475529 9.609653 3.509785 6.841048 30 C 5.069638 8.599569 10.652046 2.595178 7.922568 31 C 6.470779 9.730547 11.798662 1.159995 9.244052 32 H 3.327952 4.961056 5.978740 10.940142 2.140764 33 H 2.963691 2.720388 4.198925 9.368086 2.164690 34 H 3.990844 3.305023 3.917090 10.997532 2.197736 35 H 2.808402 5.334570 7.110499 9.347215 2.829945 36 H 4.068600 5.512331 6.830483 11.091677 2.771300 37 H 3.275042 6.411618 7.883654 10.194484 3.500352 38 H 3.769388 1.992611 4.082472 9.652673 1.934927 39 H 5.246953 3.539918 4.826372 11.463886 2.713422 40 H 7.577860 5.922458 5.387713 15.027245 4.725765 41 H 7.554745 5.218170 5.569308 13.929845 4.711396 42 H 6.375025 3.227742 2.152829 12.896881 3.924986 43 H 3.356721 7.350460 8.732438 7.730749 5.807832 44 H 7.161896 2.101101 2.150393 12.001437 4.923953 45 H 4.090995 8.430962 10.131262 5.633759 7.126052 46 H 2.472456 5.646643 7.817519 5.649996 4.744205 47 H 5.836492 9.802086 11.669224 3.492061 8.899971 48 H 4.856367 7.560006 9.748369 3.492510 7.154036 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526744 2.528208 0.000000 14 C 1.532140 3.910892 3.075530 0.000000 15 C 1.507526 2.900580 3.870918 2.495299 0.000000 16 C 3.166964 3.088391 1.393893 3.837952 4.492072 17 C 3.567069 3.638475 1.394848 3.628308 4.912647 18 C 3.672787 4.411593 5.890157 4.293277 2.217670 19 C 4.447785 4.387818 2.448943 4.861018 5.831814 20 C 4.744640 4.798016 2.438515 4.689434 6.168597 21 C 4.829771 2.528393 3.456412 6.032858 5.414040 22 C 3.915459 4.551100 6.181997 4.770533 2.436316 23 C 5.075505 5.073318 2.792492 5.193678 6.529368 24 C 4.941022 5.523422 7.021072 5.352745 3.585954 25 C 5.612394 3.475156 4.082741 6.531269 6.171759 26 C 6.160045 6.702958 8.326550 6.588474 4.722499 27 C 5.225907 5.710084 7.008885 5.442254 4.126467 28 C 7.353925 7.816584 9.424297 7.674055 5.972483 29 C 6.587291 6.980453 8.277367 6.710133 5.511160 30 C 7.538319 7.938192 9.403736 7.727740 6.302813 31 C 8.919027 9.261818 10.705469 9.041745 7.719918 32 H 1.093368 2.820444 2.635092 2.149376 2.110275 33 H 2.842350 1.091645 3.462450 4.184172 2.624543 34 H 2.746426 1.088995 2.863242 4.224680 3.072390 35 H 2.167554 4.191485 3.541544 1.090542 2.755606 36 H 2.171109 4.245529 2.704386 1.092563 3.447505 37 H 2.163675 4.706012 4.018087 1.092474 2.726291 38 H 3.224478 2.424255 2.713642 3.780714 3.754859 39 H 3.754677 3.880232 2.130411 3.633841 4.938884 40 H 5.160684 5.067996 3.424297 5.641572 6.474508 41 H 5.625703 5.706016 3.422495 5.392202 7.024270 42 H 4.987963 2.864160 3.752816 6.272089 5.569119 43 H 4.950313 5.421716 7.181564 5.813781 3.495954 44 H 6.467523 4.458265 4.880714 7.254565 7.021154 45 H 6.338543 6.920698 8.607352 6.861622 4.845950 46 H 4.582942 5.062867 6.147791 4.727848 3.726469 47 H 8.289241 8.742332 10.415579 8.629900 6.866053 48 H 7.054469 7.379941 8.513158 7.064727 6.144357 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630560 6.796712 0.000000 19 C 1.383865 2.783045 7.992304 0.000000 20 C 2.756218 1.390718 8.135576 2.424634 0.000000 21 C 3.512269 4.146572 6.839032 4.231698 4.779665 22 C 6.655563 7.280648 1.367525 8.010985 8.550827 23 C 2.364911 2.384075 8.635280 1.385967 1.384972 24 C 7.900551 7.769788 1.475712 9.254070 9.142630 25 C 4.684436 4.172299 7.311640 5.295893 4.835153 26 C 9.124123 9.134324 2.510017 10.489397 10.501569 27 C 8.073729 7.529219 2.484027 9.380199 8.907346 28 C 10.313411 10.123085 3.780479 11.671378 11.503195 29 C 9.392516 8.694756 3.763651 10.680766 10.061231 30 C 10.434995 9.928201 4.269687 11.759716 11.305436 31 C 11.782729 11.147579 5.704848 13.092433 12.514351 32 H 2.751611 3.851123 4.310073 3.981716 4.821350 33 H 4.138239 4.472322 3.619717 5.461278 5.724287 34 H 2.923686 4.160090 4.698802 4.202647 5.157672 35 H 4.564374 3.834107 4.110073 5.586255 4.990231 36 H 3.375684 3.006503 5.356526 4.162654 3.855298 37 H 4.557306 4.631789 4.321672 5.525767 5.585532 38 H 3.997449 2.872336 4.913099 5.045442 4.186693 39 H 3.350802 1.082976 6.587386 3.865986 2.145375 40 H 2.151581 3.865430 8.647422 1.082440 3.409955 41 H 3.839261 2.163305 8.902043 3.399869 1.083115 42 H 3.413520 4.633225 7.090548 4.060046 5.146708 43 H 7.572851 8.317717 2.212360 8.918011 9.575059 44 H 5.568904 4.711325 8.037562 6.063894 5.265375 45 H 9.262039 9.535396 2.740323 10.627921 10.875484 46 H 7.296777 6.558419 2.673267 8.561086 7.928191 47 H 11.252771 11.158090 4.654791 12.618392 12.535916 48 H 9.717847 8.765476 4.630822 10.952251 10.099638 21 22 23 24 25 21 C 0.000000 22 C 6.887860 0.000000 23 C 4.793430 8.844288 0.000000 24 C 7.842966 2.537889 9.783414 0.000000 25 C 2.091290 7.716084 5.337606 8.015711 0.000000 26 C 8.968683 3.031562 11.090651 1.400533 9.219000 27 C 7.911804 3.763482 9.721614 1.400282 7.722730 28 C 9.999126 4.411652 12.189201 2.421700 10.037993 29 C 9.059585 4.946471 10.951964 2.422021 8.677976 30 C 10.041018 5.207921 12.127713 2.794160 9.793618 31 C 11.273009 6.619125 13.399410 4.229343 10.874194 32 H 4.832728 4.221099 4.846594 5.693980 5.970461 33 H 3.238945 3.841586 6.110546 4.617432 3.884543 34 H 2.644525 4.519265 5.146428 5.957353 4.136241 35 H 6.343443 4.880621 5.735295 4.918610 6.513567 36 H 6.019896 5.791768 4.337529 6.413360 6.495718 37 H 6.910562 4.657005 5.955662 5.393467 7.551916 38 H 3.704665 5.656278 5.087336 5.588747 3.184487 39 H 4.595876 7.261605 3.369154 7.389785 4.182857 40 H 4.722221 8.516199 2.161390 9.973705 6.026476 41 H 5.584082 9.420632 2.144255 9.811981 5.308947 42 H 1.080325 6.935610 4.875555 8.213597 3.150650 43 H 7.626879 1.079885 9.814539 2.942669 8.520672 44 H 3.135550 8.553171 5.900919 8.605777 1.080411 45 H 9.184397 2.744563 11.344304 2.162201 9.659484 46 H 7.221976 4.025512 8.807339 2.146585 6.913738 47 H 10.899289 5.074803 13.184719 3.404352 11.000564 48 H 9.326928 5.884763 11.093219 3.404991 8.707372 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435184 32 H 6.803826 6.149362 8.073739 7.527829 8.391053 33 H 5.757591 4.828290 6.832226 6.066890 6.965521 34 H 7.023538 6.362585 8.230800 7.672676 8.517433 35 H 6.212387 4.762376 7.163767 5.942943 7.048864 36 H 7.669811 6.423131 8.738891 7.661815 8.736574 37 H 6.492475 5.654746 7.606938 6.901374 7.786443 38 H 6.948248 5.177854 7.789923 6.254208 7.489502 39 H 8.782825 6.971204 9.663834 8.044076 9.336604 40 H 11.151017 10.207402 12.381730 11.535226 12.558765 41 H 11.193724 9.449264 12.122592 10.524527 11.819428 42 H 9.270977 8.448449 10.383606 9.653842 10.558198 43 H 2.929461 4.299321 4.257882 5.300019 5.282866 44 H 9.812822 8.162252 10.524536 8.998394 10.153287 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797741 0.000000 33 H 8.279905 3.311372 0.000000 34 H 9.881735 2.593479 1.778241 0.000000 35 H 8.298213 3.058454 4.283864 4.731152 0.000000 36 H 10.024280 2.492573 4.743943 4.530556 1.775879 37 H 9.105345 2.474345 4.898129 4.856636 1.774418 38 H 8.656514 4.034874 2.572731 3.479126 3.481582 39 H 10.487012 4.307060 4.508517 4.617239 3.520230 40 H 13.918195 4.511747 6.141407 4.678051 6.461754 41 H 12.964785 5.797357 6.571427 6.157477 5.546202 42 H 11.838427 4.756459 3.632028 2.540591 6.742340 43 H 6.622776 5.156423 4.671940 5.293509 5.938723 44 H 11.138692 6.907499 4.774817 5.187907 7.120422 45 H 4.583628 6.828182 6.012253 7.076429 6.644618 46 H 4.597345 5.589885 4.283274 5.827599 3.960871 47 H 2.675812 8.947568 7.746794 9.088821 8.163821 48 H 2.675813 8.060011 6.517636 8.175724 6.188284 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980102 4.815736 0.000000 39 H 3.152664 4.691563 2.393513 0.000000 40 H 4.970442 6.179306 6.022919 4.948348 0.000000 41 H 4.520304 6.286929 4.733630 2.493933 4.298068 42 H 6.245966 7.042936 4.522047 5.254012 4.318943 43 H 6.830345 5.623614 6.644766 8.319433 9.355951 44 H 7.183439 8.308051 3.708328 4.557436 6.825401 45 H 7.949677 6.655088 7.500187 9.294536 11.201777 46 H 5.631707 5.100378 4.219268 5.944351 9.440595 47 H 9.706794 8.492863 8.836192 10.724669 13.291484 48 H 7.932269 7.349127 6.309600 8.009343 11.863995 41 42 43 44 45 41 H 0.000000 42 H 6.041848 0.000000 43 H 10.463836 7.606663 0.000000 44 H 5.539518 4.166574 9.360745 0.000000 45 H 11.637231 9.364791 2.295279 10.335036 0.000000 46 H 8.426140 7.827881 4.765961 7.323177 4.294926 47 H 13.175607 11.237165 4.714653 11.497366 2.454828 48 H 10.460098 10.014760 6.315946 8.904577 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478158 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627177 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9254506541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8833339025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000004 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2704 1546. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2062 123. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000494 -0.000003519 -0.000002384 2 9 0.000000356 -0.000002300 -0.000000334 3 9 -0.000000532 0.000002006 0.000000370 4 8 -0.000000553 0.000001836 0.000000431 5 7 -0.000000253 -0.000000740 0.000003285 6 7 -0.000000129 -0.000000532 -0.000001403 7 7 0.000000179 0.000000391 0.000003921 8 7 0.000000219 -0.000000987 0.000005529 9 7 -0.000000529 0.000001830 -0.000000530 10 6 -0.000000001 0.000000093 0.000000463 11 6 0.000000102 -0.000000397 -0.000001790 12 6 0.000000244 -0.000001280 0.000001255 13 6 -0.000000145 0.000000666 0.000000292 14 6 -0.000000319 0.000001114 -0.000003091 15 6 0.000000244 -0.000001091 -0.000001916 16 6 0.000000501 -0.000000466 -0.000000035 17 6 -0.000000524 0.000002502 0.000000450 18 6 0.000000446 -0.000001340 -0.000001583 19 6 -0.000000447 -0.000000171 -0.000000352 20 6 -0.000000385 0.000002861 0.000000631 21 6 0.000000650 -0.000001712 0.000004299 22 6 0.000000627 -0.000003310 -0.000002250 23 6 0.000000080 0.000001514 0.000000816 24 6 0.000000108 -0.000000930 -0.000001564 25 6 0.000000176 0.000000640 0.000005857 26 6 0.000000214 -0.000001652 -0.000002184 27 6 -0.000000204 0.000000895 -0.000000785 28 6 -0.000000063 -0.000001103 -0.000001813 29 6 -0.000000144 0.000001511 -0.000000415 30 6 -0.000000120 0.000000642 -0.000001149 31 6 -0.000000036 0.000001475 -0.000000806 32 1 0.000000211 -0.000001482 -0.000002091 33 1 0.000000286 -0.000001421 0.000001606 34 1 0.000000410 -0.000002528 0.000001066 35 1 -0.000000468 0.000002172 -0.000002661 36 1 -0.000000417 0.000001719 -0.000003072 37 1 -0.000000199 0.000000684 -0.000004473 38 1 -0.000000122 0.000001878 0.000001907 39 1 -0.000000519 0.000003418 0.000000824 40 1 0.000000300 -0.000001185 -0.000000146 41 1 -0.000000734 0.000004228 0.000000970 42 1 0.000000446 -0.000002806 0.000003774 43 1 0.000000747 -0.000004401 -0.000002352 44 1 -0.000000161 0.000001643 0.000006566 45 1 0.000000472 -0.000003064 -0.000002502 46 1 -0.000000294 0.000001623 -0.000000489 47 1 0.000000290 -0.000001813 -0.000002112 48 1 -0.000000506 0.000002890 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006566 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000085 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 114 DE= 8.73D-11 DEPred=-2.87D-11 R=-3.04D+00 Trust test=-3.04D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00226 0.00309 0.00401 0.00513 0.00656 Eigenvalues --- 0.00890 0.00987 0.01169 0.01477 0.01515 Eigenvalues --- 0.01746 0.01884 0.01969 0.02094 0.02103 Eigenvalues --- 0.02147 0.02164 0.02177 0.02198 0.02206 Eigenvalues --- 0.02212 0.02215 0.02236 0.02250 0.02260 Eigenvalues --- 0.02275 0.02286 0.02305 0.02327 0.02478 Eigenvalues --- 0.02518 0.02703 0.03083 0.03486 0.03980 Eigenvalues --- 0.04990 0.05240 0.05314 0.05597 0.05611 Eigenvalues --- 0.05702 0.06054 0.06368 0.06534 0.07032 Eigenvalues --- 0.07727 0.08415 0.08557 0.09318 0.12311 Eigenvalues --- 0.14533 0.15386 0.15526 0.15929 0.15991 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16012 Eigenvalues --- 0.16027 0.16104 0.16171 0.16466 0.17126 Eigenvalues --- 0.17689 0.19390 0.20846 0.21969 0.22214 Eigenvalues --- 0.22888 0.23029 0.23290 0.23922 0.24223 Eigenvalues --- 0.24258 0.24762 0.24854 0.25048 0.25247 Eigenvalues --- 0.25337 0.25907 0.26266 0.26644 0.27428 Eigenvalues --- 0.28906 0.29186 0.29852 0.30824 0.32210 Eigenvalues --- 0.32583 0.32614 0.33916 0.34510 0.34518 Eigenvalues --- 0.34588 0.34672 0.34879 0.35074 0.35306 Eigenvalues --- 0.35467 0.35491 0.35558 0.35650 0.35656 Eigenvalues --- 0.35740 0.35778 0.36063 0.36069 0.36194 Eigenvalues --- 0.36955 0.40606 0.41509 0.42251 0.42562 Eigenvalues --- 0.42927 0.43560 0.44221 0.45939 0.46539 Eigenvalues --- 0.46642 0.46829 0.47593 0.47750 0.47926 Eigenvalues --- 0.48151 0.48999 0.49628 0.50510 0.52161 Eigenvalues --- 0.52493 0.53541 0.55439 0.56449 0.61368 Eigenvalues --- 0.64420 0.66143 1.29164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.09909339D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25610795D-03 Quartic linear search produced a step of -0.89314. Iteration 1 RMS(Cart)= 0.00004729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00001 -0.00000 0.00001 3.12249 D5 -2.84320 0.00000 0.00000 0.00000 0.00001 -2.84319 D6 -0.75745 0.00000 0.00001 0.00000 0.00001 -0.75744 D7 1.35574 0.00000 0.00000 0.00000 0.00001 1.35575 D8 3.03744 0.00000 0.00001 -0.00000 0.00001 3.03744 D9 0.00983 0.00000 -0.00000 0.00000 -0.00000 0.00982 D10 -1.02793 -0.00000 0.00000 -0.00000 -0.00000 -1.02794 D11 1.05842 -0.00000 0.00000 -0.00000 0.00000 1.05842 D12 3.12154 -0.00000 0.00000 -0.00000 0.00000 3.12155 D13 1.97338 -0.00000 0.00001 -0.00000 0.00001 1.97339 D14 -2.22345 -0.00000 0.00002 -0.00000 0.00001 -2.22344 D15 -0.16032 0.00000 0.00001 -0.00000 0.00001 -0.16031 D16 -0.01600 0.00000 0.00000 -0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 -0.00001 0.00000 -0.00001 -3.02903 D19 0.11911 -0.00000 -0.00001 0.00000 -0.00001 0.11910 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12640 -0.00000 -0.00001 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01437 -0.00000 -0.00000 0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92117 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25052 -0.00000 -0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00000 -2.98702 D33 -2.99198 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82029 -0.00000 -0.00000 -0.00000 -0.00000 -0.82030 D35 1.22536 -0.00000 -0.00000 -0.00000 -0.00000 1.22536 D36 1.17485 -0.00000 -0.00000 -0.00000 -0.00000 1.17485 D37 -2.93664 -0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89099 -0.00000 -0.00000 -0.00000 -0.00000 -0.89099 D39 1.23016 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85399 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00001 -2.96119 D42 -2.99823 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90639 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07154 0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06360 0.00000 -0.00000 -0.00000 -0.00001 0.06359 D50 1.14878 -0.00000 -0.00000 -0.00000 -0.00000 1.14877 D51 -1.99927 -0.00000 -0.00000 -0.00000 -0.00001 -1.99928 D52 -0.96992 -0.00000 -0.00001 -0.00000 -0.00001 -0.96993 D53 2.16522 -0.00000 -0.00001 -0.00000 -0.00001 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07253 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12414 -0.00000 -0.00000 -0.00000 -0.00000 -3.12414 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 -0.00001 0.00000 -0.00001 1.93000 D64 -1.22225 -0.00000 -0.00002 0.00000 -0.00001 -1.22226 D65 -2.17094 -0.00000 -0.00001 0.00000 -0.00001 -2.17095 D66 0.95998 -0.00000 -0.00002 0.00000 -0.00001 0.95997 D67 -0.10473 -0.00000 -0.00001 0.00000 -0.00001 -0.10474 D68 3.02619 -0.00000 -0.00002 0.00000 -0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 0.00000 0.00000 -3.13278 D74 0.01624 -0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12333 -0.00000 -0.00001 0.00000 -0.00001 -3.12334 D87 3.13044 0.00000 0.00001 -0.00000 0.00001 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92625 -0.00000 -0.00007 -0.00000 -0.00007 -2.92632 D90 0.21697 -0.00000 -0.00007 -0.00000 -0.00007 0.21690 D91 0.23002 -0.00000 -0.00007 -0.00000 -0.00008 0.22994 D92 -2.90994 -0.00000 -0.00007 -0.00000 -0.00008 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00001 0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00001 -0.00000 -0.00001 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.090785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763210 -1.701286 2.596191 2 9 0 -3.549681 -0.999937 1.766496 3 9 0 -6.991860 -0.956879 -1.399003 4 8 0 -0.814833 0.236513 -1.265622 5 7 0 -2.119232 2.019133 0.700684 6 7 0 1.555785 -1.052673 0.249851 7 7 0 -1.848969 2.725760 -0.421593 8 7 0 -3.658799 3.572161 0.623490 9 7 0 8.633196 0.990265 -1.670482 10 6 0 -1.514159 -0.222358 -0.134568 11 6 0 -0.878711 -1.580835 0.288840 12 6 0 -1.367226 0.817525 1.004048 13 6 0 -2.998766 -0.433028 -0.467694 14 6 0 -0.818963 -2.561857 -0.886524 15 6 0 0.489513 -1.408373 0.897820 16 6 0 -3.943042 -0.806152 0.487323 17 6 0 -3.470920 -0.247443 -1.767013 18 6 0 2.659044 -0.984259 1.074818 19 6 0 -5.286134 -0.988471 0.208136 20 6 0 -4.810077 -0.419749 -2.100278 21 6 0 -3.203822 2.529773 1.300521 22 6 0 2.417612 -1.300364 2.383218 23 6 0 -5.695394 -0.787360 -1.100667 24 6 0 3.954097 -0.573985 0.498418 25 6 0 -2.799301 3.644588 -0.421990 26 6 0 5.152281 -0.726585 1.207334 27 6 0 3.990543 -0.017022 -0.785814 28 6 0 6.357718 -0.323900 0.655578 29 6 0 5.190581 0.387165 -1.349144 30 6 0 6.379787 0.236096 -0.627254 31 6 0 7.625990 0.652899 -1.204320 32 1 0 -1.530188 -1.997616 1.061708 33 1 0 -0.313081 1.081623 1.107580 34 1 0 -1.735271 0.429386 1.952626 35 1 0 -0.160356 -2.178890 -1.666815 36 1 0 -1.815124 -2.714659 -1.308434 37 1 0 -0.436401 -3.527066 -0.546645 38 1 0 -1.012762 1.183309 -1.366090 39 1 0 -2.758125 0.033422 -2.532439 40 1 0 -5.983031 -1.274978 0.985262 41 1 0 -5.163980 -0.273249 -3.113405 42 1 0 -3.613170 2.120669 2.212755 43 1 0 3.102529 -1.307193 3.218080 44 1 0 -2.866924 4.390548 -1.200616 45 1 0 5.152786 -1.174205 2.194884 46 1 0 3.064266 0.097137 -1.336145 47 1 0 7.280717 -0.446845 1.210495 48 1 0 5.210245 0.820063 -2.342830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755389 4.676627 0.000000 4 O 4.599878 4.266373 6.292666 0.000000 5 N 5.073750 3.506697 6.083407 2.957287 0.000000 6 N 2.560113 5.326235 8.705753 3.094914 4.810924 7 N 5.960640 4.643379 6.400507 2.824566 1.353465 8 N 7.159256 4.714069 5.975950 4.773199 2.188177 9 N 9.348027 12.813907 15.748253 9.486691 11.058739 10 C 3.851062 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107249 6.372498 2.392318 3.829919 12 C 3.663071 2.940681 6.368648 2.407097 1.449622 13 C 5.014811 2.369916 4.133590 2.419614 2.855132 14 C 3.920861 4.115208 6.398692 2.823935 5.019502 15 C 1.745041 4.151687 7.839017 3.014540 4.311869 16 C 5.234252 1.352246 3.588348 3.734388 3.369576 17 C 6.251325 3.613604 3.610506 2.745979 3.613025 18 C 2.534341 6.247154 9.962956 4.362999 5.656170 19 C 6.542590 2.333214 2.343800 4.864677 4.395175 20 C 7.400046 4.108181 2.353821 4.133921 4.586303 21 C 5.942892 3.577094 5.813209 4.189439 1.340483 22 C 1.715558 6.006595 10.146987 5.111235 5.867958 23 C 7.497705 3.587464 1.341106 4.989529 4.889806 24 C 3.981610 7.622083 11.115791 5.148926 6.606853 25 C 7.097835 5.188849 6.301238 4.032964 2.089257 26 C 4.705625 8.724192 12.422810 6.530660 7.789131 27 C 4.968942 8.020935 11.039589 4.835922 6.609460 28 C 6.079612 9.992383 13.521583 7.446513 8.794914 29 C 6.287201 9.382082 12.256461 6.007884 7.765210 30 C 6.759436 10.288448 13.446923 7.222886 8.784985 31 C 8.190470 11.681320 14.707509 8.451309 10.023222 32 H 2.775270 2.360179 6.080140 3.304471 4.075731 33 H 3.334509 3.904183 7.419201 2.568668 2.075252 34 H 3.346094 2.317260 6.386461 3.352839 2.059632 35 H 4.387971 4.966395 6.945106 2.534456 5.202465 36 H 4.787570 3.924813 5.467778 3.116382 5.151488 37 H 3.827527 4.629204 7.092703 3.850282 5.928582 38 H 5.212929 4.584280 6.350678 0.972467 2.488862 39 H 6.458471 4.491685 4.493316 2.328616 3.847637 40 H 6.949001 2.570441 2.608380 5.836211 5.085381 41 H 8.352865 5.191096 2.597629 4.752813 5.391918 42 H 5.822978 3.152992 5.825088 4.845600 2.128032 43 H 2.452441 6.815673 11.105713 6.150800 6.683451 44 H 8.043883 6.190899 6.756436 4.633714 3.130110 45 H 4.439283 8.714747 12.667111 7.041144 8.081602 46 H 4.898208 7.387439 10.111408 3.882243 5.891637 47 H 6.780241 10.858755 14.518129 8.493295 9.731392 48 H 7.108251 9.845571 12.366879 6.148371 8.026330 6 7 8 9 10 6 N 0.000000 7 N 5.130277 0.000000 8 N 6.980013 2.254789 0.000000 9 N 7.612557 10.698012 12.767992 0.000000 10 C 3.203398 2.980920 4.424082 10.334327 0.000000 11 C 2.491434 4.471339 5.864661 10.046187 1.558374 12 C 3.551119 2.430203 3.603352 10.353328 1.548998 13 C 4.652178 3.361859 4.203315 11.780280 1.536037 14 C 3.034537 5.407030 6.926109 10.127955 2.553819 15 C 1.297429 4.929544 6.487639 8.869567 2.546990 16 C 5.509470 4.205433 4.389642 12.885845 2.574303 17 C 5.475755 3.644285 4.509897 12.167615 2.548415 18 C 1.379286 6.027078 7.802550 6.864832 4.411205 19 C 6.842348 5.099625 4.860052 14.184230 3.864217 20 C 6.815269 4.634692 4.967866 13.523847 3.842662 21 C 6.049106 2.199935 1.323611 12.300892 3.533931 22 C 2.314163 6.502335 7.985043 7.766142 4.791677 23 C 7.380643 5.253393 5.111346 14.449676 4.328429 24 C 2.458217 6.738718 8.669622 5.389339 5.515989 25 C 6.440684 1.321883 1.355364 11.802802 4.085030 26 C 3.736026 7.974308 9.821161 4.831787 6.818825 27 C 2.841342 6.461843 8.566259 4.832338 5.546894 28 C 4.873837 8.821023 10.747601 3.509329 7.912085 29 C 4.223939 7.475604 9.609735 3.509784 6.841071 30 C 5.069638 8.599602 10.652084 2.595178 7.922582 31 C 6.470779 9.730584 11.798705 1.159995 9.244067 32 H 3.327951 4.961057 5.978748 10.940140 2.140765 33 H 2.963710 2.720387 4.198922 9.368129 2.164691 34 H 3.990863 3.305023 3.917090 10.997573 2.197736 35 H 2.808400 5.334565 7.110498 9.347198 2.829943 36 H 4.068597 5.512331 6.830488 11.091661 2.771301 37 H 3.275032 6.411616 7.883660 10.194453 3.500352 38 H 3.769392 1.992605 4.082469 9.652690 1.934928 39 H 5.246957 3.539904 4.826362 11.463888 2.713422 40 H 7.577863 5.922467 5.387735 15.027256 4.725764 41 H 7.554749 5.218161 5.569302 13.929844 4.711396 42 H 6.375044 3.227743 2.152829 12.896931 3.924990 43 H 3.356721 7.350460 8.732442 7.730759 5.807833 44 H 7.161904 2.101102 2.150392 12.001477 4.923955 45 H 4.091007 8.430911 10.131204 5.633759 7.126045 46 H 2.472441 5.646764 7.817644 5.649995 4.744243 47 H 5.836498 9.802056 11.669189 3.492064 8.899968 48 H 4.856358 7.560115 9.748488 3.492509 7.154066 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528207 0.000000 14 C 1.532141 3.910893 3.075528 0.000000 15 C 1.507526 2.900584 3.870919 2.495299 0.000000 16 C 3.166963 3.088391 1.393893 3.837945 4.492073 17 C 3.567074 3.638470 1.394848 3.628313 4.912649 18 C 3.672788 4.411608 5.890162 4.293275 2.217671 19 C 4.447785 4.387817 2.448943 4.861013 5.831817 20 C 4.744644 4.798011 2.438515 4.689436 6.168599 21 C 4.829776 2.528394 3.456417 6.032861 5.414046 22 C 3.915460 4.551106 6.181999 4.770534 2.436316 23 C 5.075507 5.073314 2.792492 5.193677 6.529371 24 C 4.941022 5.523445 7.021078 5.352738 3.585955 25 C 5.612396 3.475156 4.082747 6.531270 6.171759 26 C 6.160052 6.702953 8.326551 6.588492 4.722504 27 C 5.225900 5.710146 7.008902 5.442213 4.126463 28 C 7.353929 7.816588 9.424300 7.674065 5.972486 29 C 6.587285 6.980513 8.277383 6.710095 5.511157 30 C 7.538319 7.938225 9.403746 7.727727 6.302813 31 C 8.919026 9.261853 10.705479 9.041730 7.719918 32 H 1.093368 2.820444 2.635096 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184174 2.624546 34 H 2.746428 1.088995 2.863237 4.224681 3.072400 35 H 2.167554 4.191485 3.541539 1.090542 2.755608 36 H 2.171109 4.245529 2.704384 1.092563 3.447506 37 H 2.163675 4.706013 4.018087 1.092474 2.726290 38 H 3.224478 2.424252 2.713645 3.780716 3.754855 39 H 3.754682 3.880226 2.130411 3.633849 4.938887 40 H 5.160682 5.067996 3.424296 5.641564 6.474509 41 H 5.625708 5.706010 3.422495 5.392208 7.024273 42 H 4.987970 2.864161 3.752821 6.272095 5.569130 43 H 4.950312 5.421722 7.181566 5.813781 3.495954 44 H 6.467525 4.458265 4.880721 7.254566 7.021153 45 H 6.338557 6.920667 8.607349 6.861664 4.845960 46 H 4.582928 5.062962 6.147815 4.727777 3.726461 47 H 8.289248 8.742320 10.415578 8.629923 6.866058 48 H 7.054458 7.380022 8.513179 7.064670 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796716 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512282 4.146569 6.839047 4.231710 4.779662 22 C 6.655567 7.280650 1.367525 8.010990 8.550830 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900559 7.769793 1.475712 9.254077 9.142634 25 C 4.684451 4.172297 7.311647 5.295908 4.835153 26 C 9.124124 9.134326 2.510018 10.489399 10.501572 27 C 8.073746 7.529228 2.484027 9.380213 8.907352 28 C 10.313415 10.123088 3.780479 11.671382 11.503198 29 C 9.392533 8.694765 3.763652 10.680780 10.061236 30 C 10.435006 9.928207 4.269689 11.759726 11.305440 31 C 11.782741 11.147585 5.704850 13.092444 12.514354 32 H 2.751612 3.851131 4.310072 3.981720 4.821358 33 H 4.138239 4.472320 3.619733 5.461277 5.724285 34 H 2.923682 4.160083 4.698823 4.202642 5.157664 35 H 4.564366 3.834105 4.110074 5.586246 4.990228 36 H 3.375674 3.006511 5.356525 4.162646 3.855304 37 H 4.557302 4.631796 4.321665 5.525765 5.585538 38 H 3.997454 2.872339 4.913099 5.045447 4.186696 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839261 2.163305 8.902047 3.399868 1.083115 42 H 3.413533 4.633221 7.090567 4.060057 5.146704 43 H 7.572855 8.317719 2.212360 8.918016 9.575062 44 H 5.568919 4.711324 8.037566 6.063910 5.265377 45 H 9.262036 9.535398 2.740325 10.627922 10.875489 46 H 7.296802 6.558432 2.673268 8.561106 7.928199 47 H 11.252770 11.158091 4.654792 12.618392 12.535918 48 H 9.717870 8.765486 4.630823 10.952269 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887867 0.000000 23 C 4.793433 8.844291 0.000000 24 C 7.842990 2.537891 9.783419 0.000000 25 C 2.091290 7.716082 5.337614 8.015728 0.000000 26 C 8.968669 3.031558 11.090655 1.400533 9.218975 27 C 7.911881 3.763489 9.721622 1.400282 7.722806 28 C 9.999123 4.411650 12.189204 2.421700 10.037980 29 C 9.059664 4.946478 10.951973 2.422021 8.678055 30 C 10.041058 5.207925 12.127719 2.794161 9.793651 31 C 11.273053 6.619129 13.399416 4.229344 10.874232 32 H 4.832736 4.221098 4.846600 5.693979 5.970467 33 H 3.238942 3.841589 6.110544 4.617459 3.884541 34 H 2.644524 4.519279 5.146421 5.957381 4.136241 35 H 6.343444 4.880624 5.735288 4.918605 6.513564 36 H 6.019900 5.791768 4.337527 6.413355 6.495723 37 H 6.910568 4.657004 5.955665 5.393451 7.551918 38 H 3.704663 5.656272 5.087340 5.588753 3.184485 39 H 4.595867 7.261606 3.369155 7.389788 4.182847 40 H 4.722237 8.516204 2.161390 9.973712 6.026494 41 H 5.584075 9.420635 2.144255 9.811984 5.308942 42 H 1.080325 6.935622 4.875557 8.213626 3.150650 43 H 7.626887 1.079885 9.814543 2.942673 8.520671 44 H 3.135550 8.553167 5.900929 8.605791 1.080411 45 H 9.184348 2.744552 11.344308 2.162202 9.659425 46 H 7.222095 4.025523 8.807351 2.146585 6.913863 47 H 10.899262 5.074798 13.184721 3.404352 11.000526 48 H 9.327038 5.884772 11.093229 3.404991 8.707490 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803831 6.149355 8.073742 7.527823 8.391052 33 H 5.757582 4.828369 6.832230 6.066965 6.965562 34 H 7.023539 6.362648 8.230810 7.672737 8.517471 35 H 6.212409 4.762331 7.163782 5.942901 7.048851 36 H 7.669829 6.423096 8.738903 7.661781 8.736563 37 H 6.492496 5.654684 7.606948 6.901314 7.786417 38 H 6.948234 5.177893 7.789916 6.254246 7.489517 39 H 8.782826 6.971210 9.663836 8.044082 9.336608 40 H 11.151020 10.207417 12.381734 11.535241 12.558775 41 H 11.193728 9.449266 12.122595 10.524528 11.819430 42 H 9.270969 8.448526 10.383608 9.653921 10.558241 43 H 2.929452 4.299335 4.257879 5.300033 5.282873 44 H 9.812794 8.162327 10.524519 8.998473 10.153319 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279948 3.311369 0.000000 34 H 9.881775 2.593479 1.778241 0.000000 35 H 8.298199 3.058453 4.283869 4.731154 0.000000 36 H 10.024267 2.492572 4.743945 4.530553 1.775879 37 H 9.105316 2.474346 4.898131 4.856639 1.774418 38 H 8.656531 4.034875 2.572729 3.479123 3.481582 39 H 10.487015 4.307068 4.508514 4.617232 3.520232 40 H 13.918205 4.511748 6.141406 4.678047 6.461743 41 H 12.964786 5.797367 6.571424 6.157468 5.546201 42 H 11.838474 4.756469 3.632026 2.540593 6.742344 43 H 6.622785 5.156422 4.671942 5.293523 5.938726 44 H 11.138728 6.907504 4.774815 5.187907 7.120419 45 H 4.583627 6.828194 6.012212 7.076406 6.644666 46 H 4.597344 5.589874 4.283395 5.827689 3.960786 47 H 2.675814 8.947573 7.746778 9.088816 8.163850 48 H 2.675813 8.060001 6.517735 8.175803 6.188219 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980109 4.815736 0.000000 39 H 3.152680 4.691573 2.393512 0.000000 40 H 4.970430 6.179301 6.022924 4.948348 0.000000 41 H 4.520314 6.286938 4.733633 2.493934 4.298068 42 H 6.245970 7.042945 4.522046 5.254005 4.318959 43 H 6.830344 5.623612 6.644760 8.319434 9.355956 44 H 7.183445 8.308052 3.708326 4.557426 6.825421 45 H 7.949718 6.655144 7.500159 9.294539 11.201775 46 H 5.631644 5.100277 4.219339 5.944360 9.440616 47 H 9.706818 8.492892 8.836174 10.724670 13.291484 48 H 7.932216 7.349042 6.309657 8.009349 11.864014 41 42 43 44 45 41 H 0.000000 42 H 6.041840 0.000000 43 H 10.463838 7.606677 0.000000 44 H 5.539515 4.166573 9.360742 0.000000 45 H 11.637238 9.364748 2.295249 10.334972 0.000000 46 H 8.426142 7.827996 4.765981 7.323302 4.294927 47 H 13.175610 11.237145 4.714642 11.497323 2.454825 48 H 10.460098 10.014868 6.315964 8.904699 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242063150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820896199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3084 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3610 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000583 -0.000003508 -0.000002315 2 9 0.000000395 -0.000002282 -0.000000421 3 9 -0.000000363 0.000001997 0.000000453 4 8 -0.000000324 0.000001683 0.000000558 5 7 0.000000310 -0.000000823 0.000003325 6 7 0.000000097 -0.000000387 -0.000001637 7 7 0.000000084 0.000000597 0.000004184 8 7 0.000000182 -0.000000726 0.000005631 9 7 -0.000000244 0.000001928 -0.000000619 10 6 -0.000000023 0.000000153 0.000000199 11 6 0.000000023 -0.000000399 -0.000001738 12 6 0.000000166 -0.000001302 0.000001504 13 6 -0.000000118 0.000000665 0.000000264 14 6 -0.000000284 0.000001149 -0.000003049 15 6 0.000000108 -0.000001282 -0.000001849 16 6 0.000000118 -0.000000550 -0.000000039 17 6 -0.000000408 0.000002388 0.000000583 18 6 0.000000296 -0.000001598 -0.000001744 19 6 0.000000018 -0.000000180 -0.000000001 20 6 -0.000000479 0.000002890 0.000000664 21 6 0.000000356 -0.000001751 0.000004127 22 6 0.000000510 -0.000003130 -0.000002184 23 6 -0.000000232 0.000001563 0.000000457 24 6 0.000000054 -0.000000773 -0.000001547 25 6 -0.000000000 0.000000553 0.000005611 26 6 0.000000267 -0.000001828 -0.000002060 27 6 -0.000000170 0.000000963 -0.000000777 28 6 0.000000202 -0.000001018 -0.000001842 29 6 -0.000000224 0.000001594 -0.000000551 30 6 -0.000000057 0.000000611 -0.000001068 31 6 -0.000000504 0.000001302 -0.000000660 32 1 0.000000179 -0.000001363 -0.000002184 33 1 0.000000269 -0.000001467 0.000001589 34 1 0.000000500 -0.000002546 0.000001084 35 1 -0.000000436 0.000002176 -0.000002722 36 1 -0.000000384 0.000001747 -0.000003045 37 1 -0.000000219 0.000000699 -0.000004432 38 1 -0.000000227 0.000001814 0.000001896 39 1 -0.000000580 0.000003401 0.000000797 40 1 0.000000208 -0.000001180 -0.000000191 41 1 -0.000000724 0.000004224 0.000000941 42 1 0.000000563 -0.000002863 0.000003777 43 1 0.000000706 -0.000004377 -0.000002326 44 1 -0.000000126 0.000001629 0.000006581 45 1 0.000000484 -0.000003091 -0.000002618 46 1 -0.000000290 0.000001650 -0.000000458 47 1 0.000000252 -0.000001857 -0.000002163 48 1 -0.000000516 0.000002905 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006581 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000044 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 115 DE= -5.23D-11 DEPred=-4.09D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00232 0.00319 0.00401 0.00497 0.00660 Eigenvalues --- 0.00894 0.00994 0.01193 0.01479 0.01513 Eigenvalues --- 0.01747 0.01884 0.01973 0.02095 0.02104 Eigenvalues --- 0.02148 0.02163 0.02181 0.02199 0.02207 Eigenvalues --- 0.02212 0.02216 0.02235 0.02250 0.02258 Eigenvalues --- 0.02275 0.02286 0.02302 0.02326 0.02481 Eigenvalues --- 0.02520 0.02702 0.03097 0.03477 0.03975 Eigenvalues --- 0.04989 0.05244 0.05340 0.05594 0.05612 Eigenvalues --- 0.05704 0.06066 0.06241 0.06528 0.07027 Eigenvalues --- 0.07716 0.08407 0.08554 0.09322 0.12327 Eigenvalues --- 0.14697 0.15410 0.15477 0.15937 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16012 Eigenvalues --- 0.16026 0.16103 0.16172 0.16475 0.17122 Eigenvalues --- 0.17654 0.19392 0.20978 0.21988 0.22240 Eigenvalues --- 0.22884 0.23174 0.23329 0.23948 0.24167 Eigenvalues --- 0.24285 0.24775 0.24855 0.25052 0.25280 Eigenvalues --- 0.25425 0.25917 0.26268 0.26638 0.27512 Eigenvalues --- 0.28915 0.29231 0.29857 0.30814 0.32192 Eigenvalues --- 0.32625 0.32734 0.33865 0.34510 0.34518 Eigenvalues --- 0.34591 0.34672 0.34879 0.35112 0.35287 Eigenvalues --- 0.35471 0.35491 0.35559 0.35652 0.35669 Eigenvalues --- 0.35738 0.35780 0.36064 0.36069 0.36189 Eigenvalues --- 0.37016 0.40647 0.41500 0.42238 0.42647 Eigenvalues --- 0.42975 0.43557 0.44315 0.46016 0.46546 Eigenvalues --- 0.46635 0.46833 0.47595 0.47750 0.47929 Eigenvalues --- 0.48172 0.49007 0.49908 0.50495 0.52134 Eigenvalues --- 0.52483 0.53549 0.55448 0.56449 0.61348 Eigenvalues --- 0.64348 0.66409 1.29036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.21107233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31694778D-03 Quartic linear search produced a step of -0.10443. Iteration 1 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 -0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 -0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20545 0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 -0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 0.00000 -0.00000 3.12249 D5 -2.84319 -0.00000 -0.00000 0.00001 0.00001 -2.84318 D6 -0.75744 0.00000 -0.00000 0.00001 0.00001 -0.75743 D7 1.35575 0.00000 -0.00000 0.00001 0.00001 1.35576 D8 3.03744 -0.00000 -0.00000 -0.00001 -0.00001 3.03744 D9 0.00982 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02794 D11 1.05842 -0.00000 -0.00000 -0.00001 -0.00001 1.05841 D12 3.12155 -0.00000 -0.00000 -0.00001 -0.00001 3.12154 D13 1.97339 -0.00000 -0.00000 -0.00002 -0.00002 1.97337 D14 -2.22344 -0.00000 -0.00000 -0.00002 -0.00002 -2.22346 D15 -0.16031 -0.00000 -0.00000 -0.00002 -0.00002 -0.16033 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00001 0.00001 -3.02902 D19 0.11910 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 -0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 0.00000 -0.00000 -0.00000 -2.98702 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99199 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00000 -0.82030 D35 1.22536 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89099 0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 0.00000 -0.00001 -0.00001 -3.07155 D49 0.06359 -0.00000 0.00000 -0.00001 -0.00001 0.06359 D50 1.14877 -0.00000 0.00000 -0.00001 -0.00001 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00001 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00001 -0.00001 -0.96993 D53 2.16521 -0.00000 0.00000 -0.00001 -0.00001 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12414 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93000 D64 -1.22226 -0.00000 0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 0.00000 0.00000 -0.00000 0.00000 -2.17095 D66 0.95997 -0.00000 0.00000 -0.00000 -0.00000 0.95997 D67 -0.10474 0.00000 0.00000 -0.00000 0.00000 -0.10474 D68 3.02617 -0.00000 0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 0.00000 -0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92632 0.00000 0.00001 0.00001 0.00001 -2.92630 D90 0.21690 0.00000 0.00001 0.00001 0.00001 0.21692 D91 0.22994 0.00000 0.00001 0.00001 0.00001 0.22996 D92 -2.91002 0.00000 0.00001 0.00001 0.00001 -2.91001 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 -0.00000 0.00000 0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 -0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.199705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701276 2.596196 2 9 0 -3.549680 -0.999953 1.766494 3 9 0 -6.991857 -0.956890 -1.399009 4 8 0 -0.814832 0.236518 -1.265616 5 7 0 -2.119237 2.019137 0.700685 6 7 0 1.555786 -1.052667 0.249855 7 7 0 -1.848962 2.725768 -0.421585 8 7 0 -3.658814 3.572154 0.623470 9 7 0 8.633200 0.990247 -1.670492 10 6 0 -1.514160 -0.222354 -0.134563 11 6 0 -0.878709 -1.580829 0.288847 12 6 0 -1.367233 0.817530 1.004054 13 6 0 -2.998765 -0.433027 -0.467692 14 6 0 -0.818962 -2.561854 -0.886515 15 6 0 0.489515 -1.408366 0.897826 16 6 0 -3.943040 -0.806161 0.487322 17 6 0 -3.470919 -0.247435 -1.767010 18 6 0 2.659046 -0.984253 1.074820 19 6 0 -5.286132 -0.988486 0.208132 20 6 0 -4.810075 -0.419745 -2.100277 21 6 0 -3.203842 2.529767 1.300505 22 6 0 2.417615 -1.300356 2.383221 23 6 0 -5.695391 -0.787367 -1.100670 24 6 0 3.954100 -0.573983 0.498418 25 6 0 -2.799300 3.644589 -0.421996 26 6 0 5.152286 -0.726599 1.207327 27 6 0 3.990543 -0.017007 -0.785809 28 6 0 6.357723 -0.323919 0.655568 29 6 0 5.190582 0.387175 -1.349141 30 6 0 6.379790 0.236089 -0.627258 31 6 0 7.625993 0.652886 -1.204328 32 1 0 -1.530185 -1.997610 1.061716 33 1 0 -0.313089 1.081629 1.107590 34 1 0 -1.735282 0.429390 1.952630 35 1 0 -0.160357 -2.178887 -1.666808 36 1 0 -1.815125 -2.714659 -1.308423 37 1 0 -0.436398 -3.527062 -0.546636 38 1 0 -1.012755 1.183316 -1.366080 39 1 0 -2.758125 0.033438 -2.532433 40 1 0 -5.983028 -1.275001 0.985256 41 1 0 -5.163978 -0.273239 -3.113404 42 1 0 -3.613202 2.120659 2.212732 43 1 0 3.102534 -1.307184 3.218082 44 1 0 -2.866915 4.390551 -1.200621 45 1 0 5.152792 -1.174230 2.194872 46 1 0 3.064264 0.097164 -1.336134 47 1 0 7.280724 -0.446877 1.210478 48 1 0 5.210243 0.820082 -2.342823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599877 4.266373 6.292666 0.000000 5 N 5.073753 3.506710 6.083409 2.957286 0.000000 6 N 2.560113 5.326233 8.705752 3.094912 4.810928 7 N 5.960637 4.643397 6.400523 2.824567 1.353465 8 N 7.159263 4.714082 5.975937 4.773190 2.188177 9 N 9.348027 12.813912 15.748252 9.486693 11.058753 10 C 3.851063 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107240 6.372498 2.392318 3.829919 12 C 3.663073 2.940686 6.368647 2.407098 1.449622 13 C 5.014814 2.369915 4.133590 2.419615 2.855133 14 C 3.920861 4.115193 6.398686 2.823937 5.019502 15 C 1.745041 4.151684 7.839018 3.014539 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369584 17 C 6.251328 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247155 9.962957 4.362998 5.656176 19 C 6.542592 2.333214 2.343800 4.864678 4.395182 20 C 7.400049 4.108181 2.353821 4.133921 4.586299 21 C 5.942901 3.577103 5.813192 4.189431 1.340483 22 C 1.715558 6.006597 10.146989 5.111234 5.867964 23 C 7.497708 3.587463 1.341106 4.989529 4.889808 24 C 3.981609 7.622085 11.115791 5.148926 6.606861 25 C 7.097836 5.188866 6.301246 4.032958 2.089257 26 C 4.705625 8.724197 12.422810 6.530661 7.789147 27 C 4.968941 8.020936 11.039588 4.835920 6.609461 28 C 6.079612 9.992388 13.521583 7.446515 8.794931 29 C 6.287201 9.382083 12.256460 6.007884 7.765213 30 C 6.759435 10.288451 13.446923 7.222886 8.784996 31 C 8.190470 11.681324 14.707509 8.451311 10.023235 32 H 2.775270 2.360168 6.080141 3.304472 4.075731 33 H 3.334507 3.904185 7.419201 2.568670 2.075251 34 H 3.346102 2.317264 6.386457 3.352840 2.059632 35 H 4.387972 4.966383 6.945097 2.534457 5.202465 36 H 4.787570 3.924795 5.467770 3.116386 5.151487 37 H 3.827525 4.629188 7.092698 3.850283 5.928582 38 H 5.212923 4.584285 6.350687 0.972467 2.488859 39 H 6.458475 4.491685 4.493316 2.328616 3.847627 40 H 6.949002 2.570441 2.608380 5.836211 5.085392 41 H 8.352869 5.191095 2.597628 4.752814 5.391911 42 H 5.822993 3.152995 5.825056 4.845591 2.128032 43 H 2.452441 6.815677 11.105717 6.150798 6.683457 44 H 8.043881 6.190918 6.756451 4.633709 3.130110 45 H 4.439283 8.714753 12.667111 7.041145 8.081621 46 H 4.898207 7.387437 10.111407 3.882239 5.891629 47 H 6.780241 10.858762 14.518130 8.493297 9.731412 48 H 7.108250 9.845571 12.366877 6.148370 8.026329 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612557 10.698015 12.768012 0.000000 10 C 3.203399 2.980923 4.424076 10.334331 0.000000 11 C 2.491434 4.471341 5.864656 10.046187 1.558374 12 C 3.551125 2.430202 3.603351 10.353342 1.548998 13 C 4.652179 3.361869 4.203305 11.780282 1.536037 14 C 3.034537 5.407033 6.926100 10.127952 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546991 16 C 5.509469 4.205450 4.389643 12.885848 2.574302 17 C 5.475756 3.644290 4.509873 12.167616 2.548415 18 C 1.379286 6.027074 7.802558 6.864831 4.411207 19 C 6.842347 5.099644 4.860051 14.184231 3.864217 20 C 6.815270 4.634701 4.967842 13.523847 3.842662 21 C 6.049112 2.199935 1.323611 12.300915 3.533924 22 C 2.314163 6.502330 7.985053 7.766142 4.791678 23 C 7.380642 5.253408 5.111333 14.449676 4.328429 24 C 2.458217 6.738715 8.669633 5.389338 5.515992 25 C 6.440681 1.321883 1.355364 11.802810 4.085028 26 C 3.736025 7.974313 9.821184 4.831787 6.818829 27 C 2.841344 6.461834 8.566260 4.832338 5.546895 28 C 4.873836 8.821027 10.747624 3.509328 7.912089 29 C 4.223940 7.475597 9.609739 3.509784 6.841073 30 C 5.069638 8.599602 10.652100 2.595178 7.922585 31 C 6.470778 9.730585 11.798722 1.159995 9.244070 32 H 3.327951 4.961059 5.978744 10.940140 2.140765 33 H 2.963718 2.720382 4.198924 9.368147 2.164691 34 H 3.990873 3.305023 3.917092 10.997590 2.197736 35 H 2.808401 5.334567 7.110488 9.347196 2.829943 36 H 4.068598 5.512338 6.830476 11.091659 2.771301 37 H 3.275030 6.411619 7.883652 10.194446 3.500352 38 H 3.769386 1.992605 4.082461 9.652688 1.934929 39 H 5.246959 3.539901 4.826331 11.463887 2.713422 40 H 7.577861 5.922488 5.387742 15.027258 4.725764 41 H 7.554750 5.218167 5.569271 13.929842 4.711396 42 H 6.375054 3.227743 2.152829 12.896961 3.924981 43 H 3.356721 7.350455 8.732455 7.730758 5.807835 44 H 7.161899 2.101101 2.150392 12.001478 4.923954 45 H 4.091005 8.430919 10.131233 5.633759 7.126050 46 H 2.472444 5.646746 7.817632 5.649995 4.744242 47 H 5.836496 9.802064 11.669219 3.492063 8.899973 48 H 4.856359 7.560104 9.748486 3.492509 7.154067 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837935 4.492072 17 C 3.567077 3.638467 1.394848 3.628317 4.912651 18 C 3.672788 4.411616 5.890163 4.293274 2.217671 19 C 4.447782 4.387819 2.448943 4.861002 5.831816 20 C 4.744646 4.798008 2.438514 4.689438 6.168601 21 C 4.829772 2.528393 3.456404 6.032853 5.414049 22 C 3.915460 4.551112 6.182002 4.770533 2.436317 23 C 5.075506 5.073313 2.792492 5.193672 6.529371 24 C 4.941023 5.523455 7.021080 5.352737 3.585955 25 C 5.612394 3.475155 4.082748 6.531267 6.171757 26 C 6.160050 6.702968 8.326554 6.588485 4.722503 27 C 5.225902 5.710151 7.008902 5.442218 4.126464 28 C 7.353928 7.816604 9.424303 7.674059 5.972485 29 C 6.587286 6.980520 8.277384 6.710098 5.511158 30 C 7.538319 7.938238 9.403748 7.727725 6.302813 31 C 8.919026 9.261866 10.705481 9.041727 7.719918 32 H 1.093368 2.820441 2.635097 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072406 35 H 2.167554 4.191487 3.541534 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780719 3.754850 39 H 3.754688 3.880222 2.130411 3.633860 4.938890 40 H 5.160677 5.067998 3.424296 5.641551 6.474507 41 H 5.625712 5.706006 3.422495 5.392212 7.024276 42 H 4.987965 2.864162 3.752801 6.272083 5.569136 43 H 4.950313 5.421729 7.181569 5.813781 3.495954 44 H 6.467524 4.458264 4.880725 7.254565 7.021149 45 H 6.338554 6.920685 8.607352 6.861654 4.845958 46 H 4.582932 5.062960 6.147814 4.727788 3.726463 47 H 8.289246 8.742339 10.415582 8.629915 6.866057 48 H 7.054460 7.380026 8.513179 7.064676 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796718 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512278 4.146544 6.839059 4.231703 4.779636 22 C 6.655569 7.280652 1.367525 8.010992 8.550833 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900560 7.769794 1.475712 9.254078 9.142634 25 C 4.684462 4.172288 7.311647 5.295921 4.835148 26 C 9.124127 9.134328 2.510018 10.489402 10.501573 27 C 8.073746 7.529228 2.484027 9.380213 8.907351 28 C 10.313418 10.123089 3.780479 11.671384 11.503198 29 C 9.392534 8.694765 3.763652 10.680781 10.061235 30 C 10.435008 9.928207 4.269689 11.759728 11.305440 31 C 11.782743 11.147585 5.704849 13.092445 12.514353 32 H 2.751608 3.851136 4.310072 3.981717 4.821362 33 H 4.138240 4.472318 3.619742 5.461278 5.724283 34 H 2.923682 4.160079 4.698836 4.202640 5.157659 35 H 4.564355 3.834105 4.110074 5.586235 4.990225 36 H 3.375661 3.006518 5.356524 4.162632 3.855307 37 H 4.557292 4.631801 4.321662 5.525755 5.585541 38 H 3.997461 2.872345 4.913092 5.045455 4.186704 39 H 3.350802 1.082976 6.587390 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839260 2.163305 8.902048 3.399868 1.083115 42 H 3.413519 4.633191 7.090586 4.060036 5.146669 43 H 7.572859 8.317722 2.212360 8.918020 9.575065 44 H 5.568933 4.711320 8.037562 6.063929 5.265378 45 H 9.262039 9.535400 2.740324 10.627924 10.875489 46 H 7.296801 6.558431 2.673268 8.561104 7.928198 47 H 11.252774 11.158093 4.654791 12.618396 12.535918 48 H 9.717870 8.765485 4.630822 10.952268 10.099642 21 22 23 24 25 21 C 0.000000 22 C 6.887881 0.000000 23 C 4.793416 8.844294 0.000000 24 C 7.843006 2.537890 9.783419 0.000000 25 C 2.091290 7.716083 5.337620 8.015729 0.000000 26 C 8.968694 3.031559 11.090656 1.400533 9.218986 27 C 7.911887 3.763488 9.721621 1.400282 7.722799 28 C 9.999150 4.411651 12.189205 2.421700 10.037991 29 C 9.059673 4.946477 10.951972 2.422021 8.678050 30 C 10.041078 5.207925 12.127720 2.794161 9.793656 31 C 11.273074 6.619129 13.399416 4.229344 10.874238 32 H 4.832731 4.221098 4.846601 5.693979 5.970466 33 H 3.238947 3.841592 6.110543 4.617471 3.884539 34 H 2.644526 4.519290 5.146417 5.957395 4.136241 35 H 6.343435 4.880625 5.735280 4.918605 6.513559 36 H 6.019887 5.791768 4.337521 6.413354 6.495721 37 H 6.910561 4.657002 5.955661 5.393448 7.551915 38 H 3.704656 5.656264 5.087349 5.588747 3.184479 39 H 4.595839 7.261608 3.369155 7.389789 4.182829 40 H 4.722236 8.516206 2.161390 9.973713 6.026513 41 H 5.584046 9.420638 2.144255 9.811984 5.308932 42 H 1.080325 6.935644 4.875526 8.213648 3.150649 43 H 7.626904 1.079885 9.814546 2.942673 8.520673 44 H 3.135550 8.553164 5.900941 8.605787 1.080411 45 H 9.184379 2.744554 11.344309 2.162202 9.659440 46 H 7.222089 4.025521 8.807349 2.146585 6.913845 47 H 10.899295 5.074799 13.184722 3.404352 11.000543 48 H 9.327041 5.884771 11.093228 3.404991 8.707479 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149356 8.073741 7.527825 8.391052 33 H 5.757600 4.828376 6.832249 6.066975 6.965577 34 H 7.023559 6.362656 8.230830 7.672748 8.517487 35 H 6.212404 4.762338 7.163777 5.942906 7.048851 36 H 7.669823 6.423101 8.738898 7.661785 8.736562 37 H 6.492485 5.654688 7.606937 6.901316 7.786412 38 H 6.948232 5.177884 7.789914 6.254239 7.489513 39 H 8.782827 6.971210 9.663837 8.044081 9.336608 40 H 11.151022 10.207417 12.381736 11.535242 12.558777 41 H 11.193728 9.449265 12.122595 10.524527 11.819429 42 H 9.271003 8.448538 10.383644 9.653937 10.558268 43 H 2.929454 4.299333 4.257880 5.300031 5.282873 44 H 9.812799 8.162314 10.524524 8.998462 10.153317 45 H 1.084260 3.402124 2.131747 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279964 3.311365 0.000000 34 H 9.881791 2.593477 1.778241 0.000000 35 H 8.298197 3.058453 4.283874 4.731155 0.000000 36 H 10.024265 2.492571 4.743947 4.530551 1.775879 37 H 9.105310 2.474347 4.898132 4.856639 1.774418 38 H 8.656528 4.034875 2.572726 3.479122 3.481584 39 H 10.487015 4.307076 4.508512 4.617227 3.520239 40 H 13.918207 4.511743 6.141407 4.678046 6.461730 41 H 12.964784 5.797373 6.571422 6.157463 5.546201 42 H 11.838503 4.756462 3.632033 2.540595 6.742333 43 H 6.622784 5.156422 4.671946 5.293535 5.938727 44 H 11.138728 6.907504 4.774812 5.187907 7.120414 45 H 4.583627 6.828190 6.012232 7.076429 6.644657 46 H 4.597344 5.589877 4.283395 5.827691 3.960800 47 H 2.675813 8.947571 7.746800 9.088839 8.163842 48 H 2.675812 8.060003 6.517742 8.175810 6.188228 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815738 0.000000 39 H 3.152695 4.691585 2.393515 0.000000 40 H 4.970412 6.179287 6.022933 4.948349 0.000000 41 H 4.520321 6.286945 4.733639 2.493934 4.298068 42 H 6.245951 7.042935 4.522038 5.253973 4.318944 43 H 6.830344 5.623610 6.644752 8.319436 9.355960 44 H 7.183446 8.308050 3.708321 4.557411 6.825446 45 H 7.949708 6.655127 7.500158 9.294541 11.201778 46 H 5.631656 5.100289 4.219325 5.944359 9.440614 47 H 9.706810 8.492876 8.836174 10.724671 13.291488 48 H 7.932223 7.349047 6.309649 8.009348 11.864013 41 42 43 44 45 41 H 0.000000 42 H 6.041802 0.000000 43 H 10.463841 7.606703 0.000000 44 H 5.539510 4.166573 9.360739 0.000000 45 H 11.637238 9.364788 2.295255 10.334983 0.000000 46 H 8.426141 7.827996 4.765977 7.323279 4.294927 47 H 13.175610 11.237187 4.714645 11.497334 2.454825 48 H 10.460096 10.014877 6.315961 8.904682 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240592579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819425475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2901 1144. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000003461 -0.000002280 2 9 0.000000399 -0.000002256 -0.000000354 3 9 -0.000000276 0.000002013 0.000000489 4 8 -0.000000291 0.000001637 0.000000688 5 7 0.000000173 -0.000000929 0.000003197 6 7 0.000000001 -0.000000427 -0.000001638 7 7 -0.000000137 0.000000528 0.000004010 8 7 0.000000327 -0.000000787 0.000005758 9 7 -0.000000451 0.000001931 -0.000000508 10 6 0.000000035 0.000000189 0.000000090 11 6 0.000000027 -0.000000389 -0.000001751 12 6 0.000000313 -0.000001388 0.000001534 13 6 -0.000000057 0.000000717 0.000000197 14 6 -0.000000248 0.000001149 -0.000003083 15 6 0.000000257 -0.000001246 -0.000001894 16 6 0.000000027 -0.000000576 0.000000014 17 6 -0.000000410 0.000002372 0.000000576 18 6 0.000000180 -0.000001508 -0.000001863 19 6 0.000000061 -0.000000143 0.000000063 20 6 -0.000000499 0.000002857 0.000000697 21 6 0.000000329 -0.000001528 0.000004304 22 6 0.000000505 -0.000003273 -0.000002110 23 6 -0.000000339 0.000001598 0.000000295 24 6 0.000000155 -0.000000776 -0.000001528 25 6 0.000000084 0.000000623 0.000005568 26 6 0.000000238 -0.000001796 -0.000002034 27 6 -0.000000192 0.000000883 -0.000000810 28 6 0.000000108 -0.000001115 -0.000001599 29 6 -0.000000418 0.000001587 -0.000000658 30 6 -0.000000234 0.000000610 -0.000001006 31 6 0.000000081 0.000001397 -0.000000933 32 1 0.000000167 -0.000001367 -0.000002150 33 1 0.000000317 -0.000001484 0.000001630 34 1 0.000000463 -0.000002578 0.000001099 35 1 -0.000000432 0.000002173 -0.000002724 36 1 -0.000000365 0.000001746 -0.000003047 37 1 -0.000000219 0.000000707 -0.000004438 38 1 -0.000000321 0.000001788 0.000001922 39 1 -0.000000564 0.000003369 0.000000786 40 1 0.000000186 -0.000001149 -0.000000188 41 1 -0.000000703 0.000004208 0.000000955 42 1 0.000000620 -0.000002842 0.000003732 43 1 0.000000715 -0.000004365 -0.000002312 44 1 -0.000000156 0.000001623 0.000006564 45 1 0.000000481 -0.000003030 -0.000002624 46 1 -0.000000290 0.000001603 -0.000000478 47 1 0.000000300 -0.000001781 -0.000002130 48 1 -0.000000488 0.000002887 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000080 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 116 DE= 3.55D-11 DEPred=-1.20D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00209 0.00311 0.00398 0.00524 0.00671 Eigenvalues --- 0.00893 0.00997 0.01203 0.01479 0.01536 Eigenvalues --- 0.01747 0.01884 0.01974 0.02096 0.02103 Eigenvalues --- 0.02148 0.02164 0.02181 0.02199 0.02206 Eigenvalues --- 0.02214 0.02216 0.02238 0.02250 0.02264 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02482 Eigenvalues --- 0.02519 0.02701 0.03135 0.03475 0.03995 Eigenvalues --- 0.04997 0.05237 0.05291 0.05593 0.05613 Eigenvalues --- 0.05701 0.06015 0.06202 0.06528 0.07026 Eigenvalues --- 0.07740 0.08417 0.08557 0.09318 0.12300 Eigenvalues --- 0.14673 0.15466 0.15637 0.15934 0.15994 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16012 Eigenvalues --- 0.16031 0.16110 0.16167 0.16471 0.17116 Eigenvalues --- 0.17921 0.19401 0.20705 0.21994 0.22229 Eigenvalues --- 0.22895 0.23172 0.23338 0.23960 0.24237 Eigenvalues --- 0.24360 0.24788 0.24862 0.25038 0.25237 Eigenvalues --- 0.25418 0.25905 0.26260 0.26759 0.27449 Eigenvalues --- 0.28903 0.29212 0.29849 0.31010 0.32307 Eigenvalues --- 0.32536 0.32747 0.33836 0.34513 0.34520 Eigenvalues --- 0.34588 0.34675 0.34878 0.35096 0.35308 Eigenvalues --- 0.35472 0.35491 0.35557 0.35653 0.35664 Eigenvalues --- 0.35742 0.35797 0.36061 0.36084 0.36174 Eigenvalues --- 0.36992 0.40824 0.41320 0.42277 0.42647 Eigenvalues --- 0.43054 0.43544 0.44392 0.46004 0.46463 Eigenvalues --- 0.46673 0.46841 0.47607 0.47756 0.47947 Eigenvalues --- 0.48175 0.48958 0.49740 0.50499 0.52257 Eigenvalues --- 0.52524 0.53553 0.55454 0.56460 0.61422 Eigenvalues --- 0.64484 0.66240 1.29411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.23666544D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36056 0.63944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 0.00000 2.73939 R9 2.53315 0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 -0.00000 0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 0.00000 -0.00000 0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 -0.00000 0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D1 0.00688 0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 -0.00001 0.00000 -0.00001 -2.84318 D6 -0.75743 -0.00000 -0.00001 0.00000 -0.00001 -0.75743 D7 1.35576 -0.00000 -0.00001 0.00000 -0.00000 1.35575 D8 3.03744 0.00000 0.00000 -0.00000 0.00000 3.03744 D9 0.00983 0.00000 -0.00000 0.00000 -0.00000 0.00983 D10 -1.02794 0.00000 0.00001 -0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00001 -0.00000 0.00000 1.05842 D12 3.12154 0.00000 0.00001 -0.00000 0.00000 3.12154 D13 1.97337 0.00000 0.00001 -0.00000 0.00001 1.97338 D14 -2.22346 0.00000 0.00001 -0.00000 0.00001 -2.22345 D15 -0.16033 0.00000 0.00001 -0.00000 0.00001 -0.16032 D16 -0.01599 -0.00000 0.00000 -0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 -0.00001 0.00000 -0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 -0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 0.00000 3.13552 D26 0.01436 0.00000 -0.00000 0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 -0.00000 0.00000 -0.92118 D31 1.25051 0.00000 0.00000 -0.00000 0.00000 1.25051 D32 -2.98702 -0.00000 0.00000 -0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 -0.00000 0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 -0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 -0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 -0.00000 0.00000 1.17485 D37 -2.93665 0.00000 0.00000 -0.00000 0.00000 -2.93665 D38 -0.89100 -0.00000 0.00000 -0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00000 0.00000 0.06359 D50 1.14876 -0.00000 0.00000 -0.00000 0.00000 1.14877 D51 -1.99928 -0.00000 0.00000 -0.00000 0.00000 -1.99928 D52 -0.96993 0.00000 0.00000 -0.00000 0.00000 -0.96993 D53 2.16521 0.00000 0.00000 -0.00000 0.00000 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 D64 -1.22227 -0.00000 0.00000 -0.00000 0.00000 -1.22226 D65 -2.17095 -0.00000 -0.00000 -0.00000 -0.00000 -2.17095 D66 0.95997 0.00000 0.00000 -0.00000 0.00000 0.95997 D67 -0.10474 -0.00000 -0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 0.00000 0.00000 -0.00000 0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 0.00000 0.00000 -0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92630 -0.00000 -0.00001 -0.00000 -0.00001 -2.92631 D90 0.21692 -0.00000 -0.00001 -0.00000 -0.00001 0.21691 D91 0.22996 -0.00000 -0.00001 -0.00000 -0.00001 0.22995 D92 -2.91001 -0.00000 -0.00001 -0.00000 -0.00001 -2.91002 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 -0.00000 -0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 -0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.713639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701279 2.596193 2 9 0 -3.549681 -0.999945 1.766494 3 9 0 -6.991858 -0.956886 -1.399007 4 8 0 -0.814833 0.236517 -1.265619 5 7 0 -2.119235 2.019135 0.700686 6 7 0 1.555786 -1.052670 0.249853 7 7 0 -1.848967 2.725765 -0.421587 8 7 0 -3.658806 3.572157 0.623485 9 7 0 8.633199 0.990252 -1.670488 10 6 0 -1.514159 -0.222356 -0.134566 11 6 0 -0.878710 -1.580832 0.288842 12 6 0 -1.367229 0.817527 1.004051 13 6 0 -2.998765 -0.433027 -0.467694 14 6 0 -0.818963 -2.561855 -0.886521 15 6 0 0.489514 -1.408370 0.897822 16 6 0 -3.943041 -0.806156 0.487322 17 6 0 -3.470919 -0.247438 -1.767012 18 6 0 2.659044 -0.984255 1.074819 19 6 0 -5.286133 -0.988479 0.208133 20 6 0 -4.810075 -0.419747 -2.100278 21 6 0 -3.203832 2.529769 1.300517 22 6 0 2.417612 -1.300357 2.383220 23 6 0 -5.695392 -0.787364 -1.100669 24 6 0 3.954098 -0.573983 0.498418 25 6 0 -2.799301 3.644589 -0.421989 26 6 0 5.152283 -0.726587 1.207333 27 6 0 3.990544 -0.017019 -0.785814 28 6 0 6.357720 -0.323905 0.655575 29 6 0 5.190583 0.387164 -1.349145 30 6 0 6.379789 0.236091 -0.627256 31 6 0 7.625992 0.652890 -1.204325 32 1 0 -1.530187 -1.997613 1.061711 33 1 0 -0.313085 1.081626 1.107584 34 1 0 -1.735275 0.429387 1.952629 35 1 0 -0.160357 -2.178888 -1.666813 36 1 0 -1.815125 -2.714658 -1.308430 37 1 0 -0.436400 -3.527064 -0.546643 38 1 0 -1.012758 1.183314 -1.366085 39 1 0 -2.758125 0.033431 -2.532437 40 1 0 -5.983030 -1.274991 0.985258 41 1 0 -5.163978 -0.273244 -3.113406 42 1 0 -3.613184 2.120662 2.212747 43 1 0 3.102529 -1.307185 3.218082 44 1 0 -2.866921 4.390551 -1.200614 45 1 0 5.152787 -1.174208 2.194882 46 1 0 3.064266 0.097143 -1.336143 47 1 0 7.280719 -0.446853 1.210490 48 1 0 5.210246 0.820062 -2.342831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755389 4.676627 0.000000 4 O 4.599877 4.266373 6.292666 0.000000 5 N 5.073748 3.506703 6.083409 2.957287 0.000000 6 N 2.560113 5.326234 8.705752 3.094914 4.810927 7 N 5.960636 4.643386 6.400515 2.824567 1.353465 8 N 7.159256 4.714074 5.975947 4.773195 2.188177 9 N 9.348027 12.813910 15.748253 9.486693 11.058748 10 C 3.851061 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107244 6.372497 2.392319 3.829919 12 C 3.663069 2.940683 6.368648 2.407097 1.449622 13 C 5.014811 2.369915 4.133590 2.419614 2.855133 14 C 3.920862 4.115200 6.398687 2.823937 5.019502 15 C 1.745041 4.151686 7.839017 3.014540 4.311870 16 C 5.234252 1.352246 3.588348 3.734388 3.369579 17 C 6.251325 3.613604 3.610506 2.745979 3.613024 18 C 2.534341 6.247154 9.962956 4.362999 5.656172 19 C 6.542590 2.333214 2.343800 4.864677 4.395178 20 C 7.400046 4.108181 2.353821 4.133921 4.586302 21 C 5.942893 3.577097 5.813204 4.189436 1.340483 22 C 1.715558 6.006595 10.146987 5.111234 5.867958 23 C 7.497706 3.587464 1.341106 4.989529 4.889808 24 C 3.981610 7.622084 11.115790 5.148926 6.606856 25 C 7.097833 5.188856 6.301244 4.032962 2.089257 26 C 4.705625 8.724193 12.422810 6.530661 7.789136 27 C 4.968942 8.020936 11.039589 4.835922 6.609463 28 C 6.079612 9.992385 13.521583 7.446514 8.794921 29 C 6.287201 9.382083 12.256460 6.007885 7.765215 30 C 6.759436 10.288449 13.446923 7.222887 8.784992 31 C 8.190470 11.681322 14.707509 8.451311 10.023230 32 H 2.775270 2.360173 6.080140 3.304471 4.075730 33 H 3.334506 3.904184 7.419201 2.568668 2.075251 34 H 3.346094 2.317262 6.386461 3.352839 2.059632 35 H 4.387973 4.966389 6.945100 2.534458 5.202466 36 H 4.787571 3.924804 5.467772 3.116384 5.151488 37 H 3.827528 4.629195 7.092699 3.850283 5.928582 38 H 5.212925 4.584282 6.350683 0.972467 2.488861 39 H 6.458472 4.491685 4.493316 2.328616 3.847634 40 H 6.949000 2.570441 2.608380 5.836211 5.085386 41 H 8.352866 5.191095 2.597629 4.752813 5.391916 42 H 5.822981 3.152993 5.825076 4.845597 2.128032 43 H 2.452441 6.815673 11.105714 6.150798 6.683450 44 H 8.043879 6.190907 6.756445 4.633712 3.130110 45 H 4.439283 8.714748 12.667110 7.041144 8.081607 46 H 4.898208 7.387439 10.111408 3.882243 5.891639 47 H 6.780241 10.858757 14.518129 8.493296 9.731399 48 H 7.108251 9.845572 12.366879 6.148373 8.026335 6 7 8 9 10 6 N 0.000000 7 N 5.130277 0.000000 8 N 6.980014 2.254789 0.000000 9 N 7.612557 10.698017 12.768005 0.000000 10 C 3.203399 2.980921 4.424080 10.334329 0.000000 11 C 2.491434 4.471340 5.864658 10.046187 1.558374 12 C 3.551122 2.430203 3.603352 10.353336 1.548998 13 C 4.652179 3.361863 4.203311 11.780282 1.536037 14 C 3.034537 5.407032 6.926105 10.127954 2.553819 15 C 1.297429 4.929543 6.487640 8.869567 2.546990 16 C 5.509470 4.205440 4.389642 12.885846 2.574302 17 C 5.475756 3.644288 4.509888 12.167616 2.548415 18 C 1.379286 6.027076 7.802553 6.864832 4.411205 19 C 6.842347 5.099634 4.860052 14.184231 3.864217 20 C 6.815269 4.634697 4.967857 13.523847 3.842662 21 C 6.049110 2.199935 1.323611 12.300906 3.533928 22 C 2.314163 6.502330 7.985044 7.766142 4.791676 23 C 7.380642 5.253401 5.111342 14.449676 4.328429 24 C 2.458217 6.738717 8.669627 5.389339 5.515991 25 C 6.440684 1.321883 1.355364 11.802810 4.085030 26 C 3.736026 7.974309 9.821169 4.831787 6.818826 27 C 2.841343 6.461843 8.566264 4.832338 5.546895 28 C 4.873836 8.821024 10.747610 3.509329 7.912087 29 C 4.223940 7.475605 9.609742 3.509784 6.841073 30 C 5.069638 8.599604 10.652093 2.595178 7.922584 31 C 6.470778 9.730588 11.798716 1.159995 9.244069 32 H 3.327951 4.961057 5.978746 10.940140 2.140764 33 H 2.963714 2.720384 4.198923 9.368139 2.164691 34 H 3.990867 3.305023 3.917091 10.997581 2.197736 35 H 2.808401 5.334567 7.110494 9.347197 2.829943 36 H 4.068598 5.512335 6.830483 11.091660 2.771301 37 H 3.275031 6.411618 7.883656 10.194449 3.500352 38 H 3.769390 1.992606 4.082467 9.652690 1.934929 39 H 5.246958 3.539904 4.826350 11.463888 2.713422 40 H 7.577861 5.922477 5.387739 15.027257 4.725764 41 H 7.554749 5.218165 5.569291 13.929843 4.711396 42 H 6.375049 3.227743 2.152829 12.896947 3.924986 43 H 3.356721 7.350454 8.732443 7.730759 5.807832 44 H 7.161903 2.101101 2.150392 12.001482 4.923955 45 H 4.091006 8.430911 10.131212 5.633759 7.126046 46 H 2.472442 5.646763 7.817645 5.649995 4.744244 47 H 5.836497 9.802058 11.669200 3.492064 8.899970 48 H 4.856358 7.560117 9.748495 3.492509 7.154068 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900585 3.870919 2.495299 0.000000 16 C 3.166961 3.088392 1.393893 3.837940 4.492072 17 C 3.567075 3.638469 1.394848 3.628314 4.912650 18 C 3.672788 4.411610 5.890162 4.293275 2.217671 19 C 4.447783 4.387818 2.448943 4.861007 5.831816 20 C 4.744644 4.798010 2.438514 4.689436 6.168600 21 C 4.829774 2.528393 3.456412 6.032857 5.414047 22 C 3.915460 4.551106 6.181999 4.770535 2.436316 23 C 5.075506 5.073315 2.792492 5.193673 6.529370 24 C 4.941023 5.523449 7.021079 5.352738 3.585955 25 C 5.612395 3.475155 4.082748 6.531270 6.171758 26 C 6.160051 6.702958 8.326552 6.588490 4.722503 27 C 5.225901 5.710151 7.008902 5.442214 4.126464 28 C 7.353929 7.816594 9.424301 7.674064 5.972486 29 C 6.587285 6.980519 8.277384 6.710095 5.511157 30 C 7.538319 7.938232 9.403747 7.727726 6.302813 31 C 8.919026 9.261860 10.705480 9.041728 7.719918 32 H 1.093368 2.820442 2.635096 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184175 2.624546 34 H 2.746428 1.088995 2.863237 4.224681 3.072402 35 H 2.167554 4.191486 3.541536 1.090542 2.755609 36 H 2.171109 4.245528 2.704382 1.092563 3.447506 37 H 2.163675 4.706013 4.018086 1.092474 2.726290 38 H 3.224477 2.424251 2.713648 3.780718 3.754853 39 H 3.754685 3.880224 2.130412 3.633854 4.938888 40 H 5.160679 5.067997 3.424296 5.641556 6.474508 41 H 5.625709 5.706009 3.422495 5.392209 7.024274 42 H 4.987967 2.864162 3.752813 6.272089 5.569132 43 H 4.950313 5.421722 7.181566 5.813782 3.495954 44 H 6.467525 4.458264 4.880723 7.254567 7.021152 45 H 6.338556 6.920672 8.607350 6.861662 4.845959 46 H 4.582929 5.062965 6.147816 4.727780 3.726462 47 H 8.289248 8.742327 10.415579 8.629921 6.866058 48 H 7.054458 7.380027 8.513180 7.064670 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796717 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146559 6.839051 4.231708 4.779652 22 C 6.655567 7.280650 1.367525 8.010990 8.550830 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900559 7.769793 1.475712 9.254077 9.142634 25 C 4.684456 4.172294 7.311646 5.295914 4.835152 26 C 9.124125 9.134326 2.510018 10.489400 10.501572 27 C 8.073747 7.529228 2.484027 9.380214 8.907352 28 C 10.313416 10.123088 3.780479 11.671382 11.503198 29 C 9.392534 8.694765 3.763652 10.680781 10.061236 30 C 10.435007 9.928207 4.269689 11.759727 11.305440 31 C 11.782742 11.147585 5.704849 13.092445 12.514354 32 H 2.751610 3.851133 4.310073 3.981718 4.821359 33 H 4.138240 4.472319 3.619736 5.461278 5.724284 34 H 2.923683 4.160082 4.698827 4.202642 5.157662 35 H 4.564360 3.834105 4.110075 5.586240 4.990226 36 H 3.375667 3.006514 5.356525 4.162638 3.855304 37 H 4.557296 4.631798 4.321665 5.525759 5.585538 38 H 3.997457 2.872342 4.913095 5.045451 4.186700 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839261 2.163305 8.902047 3.399868 1.083115 42 H 3.413527 4.633209 7.090574 4.060049 5.146690 43 H 7.572856 8.317719 2.212360 8.918017 9.575062 44 H 5.568925 4.711323 8.037563 6.063919 5.265379 45 H 9.262036 9.535399 2.740324 10.627922 10.875489 46 H 7.296803 6.558432 2.673269 8.561106 7.928199 47 H 11.252771 11.158092 4.654791 12.618393 12.535918 48 H 9.717871 8.765486 4.630823 10.952270 10.099643 21 22 23 24 25 21 C 0.000000 22 C 6.887869 0.000000 23 C 4.793427 8.844291 0.000000 24 C 7.842997 2.537891 9.783419 0.000000 25 C 2.091290 7.716080 5.337618 8.015729 0.000000 26 C 8.968678 3.031558 11.090654 1.400533 9.218978 27 C 7.911887 3.763489 9.721622 1.400282 7.722807 28 C 9.999134 4.411651 12.189204 2.421701 10.037984 29 C 9.059672 4.946478 10.951973 2.422021 8.678058 30 C 10.041068 5.207925 12.127719 2.794161 9.793656 31 C 11.273065 6.619129 13.399416 4.229344 10.874239 32 H 4.832732 4.221098 4.846599 5.693980 5.970466 33 H 3.238944 3.841588 6.110544 4.617464 3.884540 34 H 2.644525 4.519280 5.146420 5.957386 4.136241 35 H 6.343440 4.880625 5.735283 4.918606 6.513563 36 H 6.019894 5.791769 4.337522 6.413355 6.495722 37 H 6.910564 4.657005 5.955661 5.393450 7.551917 38 H 3.704661 5.656267 5.087345 5.588750 3.184483 39 H 4.595856 7.261606 3.369155 7.389788 4.182840 40 H 4.722237 8.516204 2.161390 9.973712 6.026503 41 H 5.584064 9.420635 2.144255 9.811984 5.308939 42 H 1.080325 6.935628 4.875545 8.213635 3.150650 43 H 7.626890 1.079885 9.814543 2.942673 8.520668 44 H 3.135550 8.553163 5.900936 8.605790 1.080411 45 H 9.184357 2.744553 11.344307 2.162202 9.659428 46 H 7.222098 4.025523 8.807350 2.146585 6.913862 47 H 10.899275 5.074798 13.184721 3.404352 11.000532 48 H 9.327046 5.884772 11.093229 3.404991 8.707493 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803831 6.149355 8.073742 7.527824 8.391052 33 H 5.757588 4.828375 6.832237 6.066972 6.965570 34 H 7.023545 6.362653 8.230818 7.672744 8.517478 35 H 6.212409 4.762333 7.163782 5.942902 7.048851 36 H 7.669828 6.423097 8.738902 7.661782 8.736563 37 H 6.492493 5.654684 7.606945 6.901313 7.786415 38 H 6.948232 5.177891 7.789915 6.254245 7.489516 39 H 8.782827 6.971210 9.663836 8.044082 9.336608 40 H 11.151020 10.207417 12.381734 11.535242 12.558776 41 H 11.193727 9.449265 12.122595 10.524528 11.819430 42 H 9.270981 8.448535 10.383623 9.653932 10.558255 43 H 2.929453 4.299335 4.257880 5.300032 5.282874 44 H 9.812794 8.162326 10.524521 8.998474 10.153321 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279957 3.311367 0.000000 34 H 9.881783 2.593477 1.778241 0.000000 35 H 8.298198 3.058453 4.283872 4.731154 0.000000 36 H 10.024266 2.492571 4.743946 4.530552 1.775879 37 H 9.105313 2.474347 4.898132 4.856638 1.774418 38 H 8.656531 4.034875 2.572727 3.479123 3.481583 39 H 10.487016 4.307071 4.508513 4.617230 3.520235 40 H 13.918206 4.511744 6.141407 4.678048 6.461736 41 H 12.964785 5.797369 6.571423 6.157467 5.546200 42 H 11.838489 4.756464 3.632029 2.540594 6.742339 43 H 6.622785 5.156422 4.671941 5.293525 5.938728 44 H 11.138732 6.907504 4.774813 5.187907 7.120418 45 H 4.583627 6.828193 6.012218 7.076412 6.644665 46 H 4.597344 5.589875 4.283400 5.827693 3.960789 47 H 2.675814 8.947573 7.746786 9.088823 8.163849 48 H 2.675812 8.060002 6.517742 8.175809 6.188220 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980113 4.815738 0.000000 39 H 3.152687 4.691578 2.393514 0.000000 40 H 4.970420 6.179292 6.022929 4.948349 0.000000 41 H 4.520316 6.286940 4.733636 2.493934 4.298068 42 H 6.245961 7.042940 4.522043 5.253992 4.318953 43 H 6.830345 5.623614 6.644754 8.319434 9.355957 44 H 7.183446 8.308052 3.708325 4.557421 6.825433 45 H 7.949716 6.655141 7.500157 9.294540 11.201775 46 H 5.631647 5.100279 4.219336 5.944360 9.440616 47 H 9.706816 8.492887 8.836173 10.724671 13.291485 48 H 7.932217 7.349041 6.309657 8.009349 11.864015 41 42 43 44 45 41 H 0.000000 42 H 6.041825 0.000000 43 H 10.463838 7.606684 0.000000 44 H 5.539515 4.166573 9.360737 0.000000 45 H 11.637238 9.364761 2.295251 10.334973 0.000000 46 H 8.426141 7.828001 4.765980 7.323299 4.294927 47 H 13.175610 11.237161 4.714643 11.497326 2.454825 48 H 10.460097 10.014878 6.315964 8.904700 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241545977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820378955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 594. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000003481 -0.000002307 2 9 0.000000385 -0.000002282 -0.000000398 3 9 -0.000000336 0.000002001 0.000000465 4 8 -0.000000276 0.000001653 0.000000631 5 7 0.000000204 -0.000000897 0.000003269 6 7 0.000000035 -0.000000411 -0.000001668 7 7 0.000000084 0.000000672 0.000004278 8 7 0.000000156 -0.000000815 0.000005643 9 7 -0.000000308 0.000001931 -0.000000592 10 6 -0.000000040 0.000000207 0.000000164 11 6 0.000000047 -0.000000422 -0.000001766 12 6 0.000000270 -0.000001281 0.000001518 13 6 -0.000000106 0.000000666 0.000000216 14 6 -0.000000268 0.000001159 -0.000003071 15 6 0.000000161 -0.000001195 -0.000001828 16 6 0.000000091 -0.000000582 -0.000000029 17 6 -0.000000401 0.000002418 0.000000613 18 6 0.000000207 -0.000001523 -0.000001797 19 6 0.000000055 -0.000000187 0.000000049 20 6 -0.000000497 0.000002888 0.000000675 21 6 0.000000381 -0.000001724 0.000004153 22 6 0.000000518 -0.000003263 -0.000002132 23 6 -0.000000278 0.000001576 0.000000366 24 6 0.000000121 -0.000000794 -0.000001541 25 6 0.000000042 0.000000614 0.000005532 26 6 0.000000282 -0.000001818 -0.000002026 27 6 -0.000000175 0.000000945 -0.000000822 28 6 0.000000170 -0.000001114 -0.000001846 29 6 -0.000000240 0.000001656 -0.000000528 30 6 -0.000000077 0.000000636 -0.000001077 31 6 -0.000000392 0.000001295 -0.000000703 32 1 0.000000191 -0.000001387 -0.000002163 33 1 0.000000293 -0.000001496 0.000001622 34 1 0.000000470 -0.000002565 0.000001085 35 1 -0.000000435 0.000002174 -0.000002726 36 1 -0.000000364 0.000001746 -0.000003041 37 1 -0.000000215 0.000000704 -0.000004435 38 1 -0.000000273 0.000001788 0.000001921 39 1 -0.000000580 0.000003410 0.000000802 40 1 0.000000197 -0.000001184 -0.000000192 41 1 -0.000000719 0.000004235 0.000000953 42 1 0.000000561 -0.000002868 0.000003714 43 1 0.000000719 -0.000004376 -0.000002325 44 1 -0.000000141 0.000001647 0.000006569 45 1 0.000000479 -0.000003111 -0.000002638 46 1 -0.000000314 0.000001686 -0.000000444 47 1 0.000000271 -0.000001874 -0.000002165 48 1 -0.000000522 0.000002942 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006569 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000091 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 117 DE= -1.46D-11 DEPred=-1.71D-11 R= 8.49D-01 Trust test= 8.49D-01 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.67310503D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75743 0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35575 0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 -0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02795 D11 1.05842 -0.00000 0.00000 -0.00001 -0.00001 1.05840 D12 3.12154 -0.00000 0.00000 -0.00001 -0.00001 3.12153 D13 1.97338 -0.00000 0.00000 -0.00002 -0.00002 1.97336 D14 -2.22345 -0.00000 0.00000 -0.00003 -0.00003 -2.22347 D15 -0.16032 -0.00000 0.00000 -0.00003 -0.00003 -0.16035 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02902 D19 0.11911 0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 -0.00001 -0.00001 1.25050 D32 -2.98702 0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17485 0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00001 -0.00001 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07155 -0.00000 0.00000 -0.00001 -0.00001 -3.07156 D49 0.06359 -0.00000 0.00000 -0.00001 -0.00001 0.06359 D50 1.14877 0.00000 0.00000 -0.00001 -0.00001 1.14876 D51 -1.99928 0.00000 0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16521 -0.00000 0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00001 0.00001 1.93001 D64 -1.22226 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17095 0.00000 0.00000 0.00001 0.00001 -2.17094 D66 0.95997 -0.00000 0.00000 0.00001 0.00001 0.95998 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10473 D68 3.02617 -0.00000 0.00000 0.00001 0.00001 3.02618 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92631 0.00000 0.00000 0.00006 0.00006 -2.92625 D90 0.21691 0.00000 0.00000 0.00006 0.00006 0.21697 D91 0.22995 0.00000 0.00000 0.00006 0.00006 0.23001 D92 -2.91002 0.00000 0.00000 0.00006 0.00006 -2.90995 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.658357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763217 -1.701276 2.596204 2 9 0 -3.549681 -0.999944 1.766498 3 9 0 -6.991855 -0.956903 -1.399007 4 8 0 -0.814829 0.236507 -1.265615 5 7 0 -2.119230 2.019143 0.700674 6 7 0 1.555783 -1.052665 0.249861 7 7 0 -1.848944 2.725772 -0.421596 8 7 0 -3.658808 3.572158 0.623438 9 7 0 8.633193 0.990259 -1.670492 10 6 0 -1.514159 -0.222356 -0.134561 11 6 0 -0.878712 -1.580829 0.288859 12 6 0 -1.367231 0.817534 1.004050 13 6 0 -2.998764 -0.433030 -0.467690 14 6 0 -0.818968 -2.561863 -0.886496 15 6 0 0.489513 -1.408365 0.897834 16 6 0 -3.943040 -0.806160 0.487325 17 6 0 -3.470917 -0.247446 -1.767009 18 6 0 2.659044 -0.984253 1.074823 19 6 0 -5.286131 -0.988488 0.208135 20 6 0 -4.810073 -0.419759 -2.100277 21 6 0 -3.203843 2.529772 1.300480 22 6 0 2.417617 -1.300356 2.383225 23 6 0 -5.695390 -0.787377 -1.100668 24 6 0 3.954096 -0.573980 0.498420 25 6 0 -2.799283 3.644592 -0.422020 26 6 0 5.152291 -0.726653 1.207302 27 6 0 3.990529 -0.016944 -0.785781 28 6 0 6.357727 -0.323970 0.655543 29 6 0 5.190566 0.387242 -1.349114 30 6 0 6.379783 0.236098 -0.627258 31 6 0 7.625985 0.652898 -1.204328 32 1 0 -1.530189 -1.997602 1.061731 33 1 0 -0.313086 1.081630 1.107587 34 1 0 -1.735282 0.429401 1.952629 35 1 0 -0.160364 -2.178902 -1.666793 36 1 0 -1.815131 -2.714670 -1.308401 37 1 0 -0.436404 -3.527068 -0.546610 38 1 0 -1.012747 1.183305 -1.366085 39 1 0 -2.758123 0.033424 -2.532434 40 1 0 -5.983028 -1.275000 0.985260 41 1 0 -5.163974 -0.273259 -3.113405 42 1 0 -3.613211 2.120665 2.212703 43 1 0 3.102538 -1.307181 3.218084 44 1 0 -2.866889 4.390552 -1.200647 45 1 0 5.152804 -1.174334 2.194825 46 1 0 3.064243 0.097271 -1.336085 47 1 0 7.280735 -0.446972 1.210431 48 1 0 5.210220 0.820195 -2.342776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447624 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599878 4.266373 6.292668 0.000000 5 N 5.073761 3.506716 6.083419 2.957287 0.000000 6 N 2.560114 5.326230 8.705748 3.094904 4.810920 7 N 5.960642 4.643406 6.400544 2.824570 1.353465 8 N 7.159275 4.714086 5.975942 4.773186 2.188177 9 N 9.348025 12.813907 15.748246 9.486684 11.058735 10 C 3.851067 2.891715 5.669527 1.406735 2.467396 11 C 2.834480 3.107236 6.372494 2.392318 3.829919 12 C 3.663081 2.940687 6.368650 2.407098 1.449622 13 C 5.014817 2.369915 4.133590 2.419615 2.855137 14 C 3.920856 4.115186 6.398679 2.823938 5.019502 15 C 1.745042 4.151683 7.839015 3.014536 4.311870 16 C 5.234258 1.352246 3.588348 3.734389 3.369590 17 C 6.251331 3.613604 3.610506 2.745981 3.613024 18 C 2.534341 6.247154 9.962953 4.362993 5.656172 19 C 6.542595 2.333214 2.343800 4.864679 4.395191 20 C 7.400052 4.108181 2.353821 4.133923 4.586306 21 C 5.942914 3.577103 5.813189 4.189427 1.340483 22 C 1.715557 6.006600 10.146989 5.111232 5.867966 23 C 7.497711 3.587464 1.341106 4.989531 4.889816 24 C 3.981609 7.622082 11.115786 5.148918 6.606851 25 C 7.097843 5.188874 6.301263 4.032958 2.089257 26 C 4.705625 8.724202 12.422807 6.530660 7.789165 27 C 4.968938 8.020922 11.039580 4.835902 6.609414 28 C 6.079612 9.992391 13.521579 7.446512 8.794942 29 C 6.287198 9.382070 12.256451 6.007867 7.765169 30 C 6.759434 10.288446 13.446916 7.222876 8.784980 31 C 8.190468 11.681318 14.707501 8.451301 10.023217 32 H 2.775270 2.360162 6.080138 3.304471 4.075730 33 H 3.334513 3.904185 7.419204 2.568670 2.075251 34 H 3.346113 2.317265 6.386459 3.352840 2.059633 35 H 4.387969 4.966377 6.945089 2.534457 5.202465 36 H 4.787565 3.924787 5.467762 3.116389 5.151489 37 H 3.827516 4.629181 7.092691 3.850283 5.928581 38 H 5.212925 4.584287 6.350693 0.972467 2.488860 39 H 6.458478 4.491684 4.493316 2.328619 3.847629 40 H 6.949005 2.570441 2.608380 5.836212 5.085401 41 H 8.352871 5.191095 2.597629 4.752815 5.391917 42 H 5.823008 3.152988 5.825042 4.845584 2.128031 43 H 2.452442 6.815681 11.105718 6.150796 6.683460 44 H 8.043887 6.190928 6.756475 4.633709 3.130111 45 H 4.439285 8.714764 12.667109 7.041148 8.081662 46 H 4.898203 7.387414 10.111396 3.882209 5.891551 47 H 6.780243 10.858770 14.518127 8.493297 9.731440 48 H 7.108247 9.845552 12.366867 6.148348 8.026263 6 7 8 9 10 6 N 0.000000 7 N 5.130263 0.000000 8 N 6.980007 2.254789 0.000000 9 N 7.612557 10.697987 12.767990 0.000000 10 C 3.203394 2.980927 4.424073 10.334324 0.000000 11 C 2.491434 4.471343 5.864653 10.046188 1.558373 12 C 3.551120 2.430203 3.603352 10.353332 1.548998 13 C 4.652174 3.361880 4.203302 11.780276 1.536037 14 C 3.034539 5.407038 6.926096 10.127959 2.553818 15 C 1.297429 4.929539 6.487640 8.869566 2.546990 16 C 5.509465 4.205463 4.389645 12.885842 2.574302 17 C 5.475752 3.644305 4.509869 12.167609 2.548415 18 C 1.379286 6.027064 7.802556 6.864830 4.411204 19 C 6.842342 5.099661 4.860056 14.184226 3.864217 20 C 6.815265 4.634718 4.967840 13.523840 3.842662 21 C 6.049107 2.199935 1.323611 12.300902 3.533919 22 C 2.314164 6.502327 7.985059 7.766139 4.791679 23 C 7.380637 5.253427 5.111336 14.449670 4.328430 24 C 2.458217 6.738699 8.669625 5.389338 5.515988 25 C 6.440670 1.321883 1.355364 11.802781 4.085029 26 C 3.736020 7.974323 9.821208 4.831787 6.818832 27 C 2.841349 6.461777 8.566207 4.832338 5.546880 28 C 4.873832 8.821031 10.747642 3.509327 7.912091 29 C 4.223944 7.475540 9.609686 3.509785 6.841059 30 C 5.069638 8.599576 10.652081 2.595178 7.922579 31 C 6.470778 9.730558 11.798702 1.159995 9.244063 32 H 3.327952 4.961061 5.978741 10.940141 2.140764 33 H 2.963710 2.720379 4.198926 9.368136 2.164691 34 H 3.990870 3.305023 3.917093 10.997583 2.197736 35 H 2.808404 5.334571 7.110483 9.347205 2.829942 36 H 4.068599 5.512347 6.830472 11.091667 2.771302 37 H 3.275033 6.411622 7.883648 10.194456 3.500352 38 H 3.769375 1.992608 4.082458 9.652672 1.934929 39 H 5.246955 3.539913 4.826324 11.463880 2.713423 40 H 7.577857 5.922505 5.387750 15.027253 4.725764 41 H 7.554745 5.218184 5.569269 13.929835 4.711396 42 H 6.375050 3.227743 2.152829 12.896954 3.924973 43 H 3.356721 7.350452 8.732464 7.730753 5.807836 44 H 7.161886 2.101102 2.150393 12.001443 4.923956 45 H 4.090996 8.430952 10.131285 5.633759 7.126058 46 H 2.472454 5.646655 7.817543 5.649996 4.744216 47 H 5.836492 9.802084 11.669257 3.492061 8.899978 48 H 4.856365 7.560023 9.748404 3.492510 7.154048 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526743 2.528207 0.000000 14 C 1.532140 3.910892 3.075523 0.000000 15 C 1.507526 2.900587 3.870919 2.495298 0.000000 16 C 3.166955 3.088395 1.393893 3.837929 4.492070 17 C 3.567076 3.638468 1.394848 3.628314 4.912650 18 C 3.672787 4.411614 5.890161 4.293274 2.217671 19 C 4.447778 4.387821 2.448943 4.860995 5.831814 20 C 4.744644 4.798010 2.438515 4.689434 6.168599 21 C 4.829768 2.528393 3.456396 6.032846 5.414049 22 C 3.915459 4.551115 6.182003 4.770530 2.436316 23 C 5.075503 5.073316 2.792492 5.193665 6.529369 24 C 4.941022 5.523449 7.021076 5.352739 3.585954 25 C 5.612394 3.475155 4.082753 6.531268 6.171755 26 C 6.160045 6.702984 8.326555 6.588469 4.722499 27 C 5.225907 5.710118 7.008890 5.442244 4.126467 28 C 7.353924 7.816614 9.424302 7.674047 5.972483 29 C 6.587291 6.980489 8.277372 6.710122 5.511159 30 C 7.538319 7.938228 9.403741 7.727730 6.302812 31 C 8.919026 9.261856 10.705474 9.041733 7.719917 32 H 1.093368 2.820439 2.635095 2.149375 2.110275 33 H 2.842348 1.091645 3.462450 4.184175 2.624545 34 H 2.746429 1.088995 2.863236 4.224680 3.072408 35 H 2.167554 4.191487 3.541530 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447505 37 H 2.163675 4.706013 4.018083 1.092474 2.726287 38 H 3.224476 2.424250 2.713654 3.780719 3.754846 39 H 3.754689 3.880223 2.130412 3.633861 4.938890 40 H 5.160673 5.068001 3.424297 5.641542 6.474505 41 H 5.625710 5.706008 3.422495 5.392209 7.024274 42 H 4.987957 2.864161 3.752787 6.272072 5.569136 43 H 4.950313 5.421733 7.181571 5.813778 3.495954 44 H 6.467524 4.458264 4.880733 7.254567 7.021146 45 H 6.338544 6.920718 8.607356 6.861620 4.845951 46 H 4.582942 5.062902 6.147795 4.727838 3.726468 47 H 8.289240 8.742361 10.415584 8.629893 6.866053 48 H 7.054468 7.379980 8.513163 7.064713 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630565 6.796715 0.000000 19 C 1.383866 2.783045 7.992308 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512275 4.146536 6.839060 4.231701 4.779629 22 C 6.655571 7.280653 1.367525 8.010993 8.550833 23 C 2.364911 2.384075 8.635282 1.385967 1.384972 24 C 7.900557 7.769789 1.475711 9.254074 9.142629 25 C 4.684472 4.172295 7.311639 5.295936 4.835159 26 C 9.124129 9.134325 2.510017 10.489402 10.501569 27 C 8.073734 7.529218 2.484027 9.380203 8.907343 28 C 10.313419 10.123086 3.780479 11.671383 11.503194 29 C 9.392522 8.694755 3.763651 10.680770 10.061226 30 C 10.435002 9.928200 4.269688 11.759722 11.305433 31 C 11.782737 11.147577 5.704848 13.092439 12.514346 32 H 2.751604 3.851136 4.310073 3.981713 4.821361 33 H 4.138242 4.472320 3.619738 5.461280 5.724286 34 H 2.923684 4.160080 4.698836 4.202642 5.157660 35 H 4.564349 3.834101 4.110075 5.586227 4.990219 36 H 3.375654 3.006517 5.356524 4.162623 3.855303 37 H 4.557286 4.631800 4.321661 5.525748 5.585538 38 H 3.997464 2.872349 4.913084 5.045460 4.186709 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647426 1.082440 3.409956 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413506 4.633175 7.090590 4.060023 5.146652 43 H 7.572862 8.317722 2.212360 8.918023 9.575066 44 H 5.568946 4.711331 8.037551 6.063948 5.265395 45 H 9.262046 9.535398 2.740323 10.627928 10.875486 46 H 7.296782 6.558418 2.673267 8.561088 7.928187 47 H 11.252779 11.158091 4.654791 12.618398 12.535915 48 H 9.717853 8.765472 4.630822 10.952254 10.099631 21 22 23 24 25 21 C 0.000000 22 C 6.887890 0.000000 23 C 4.793411 8.844294 0.000000 24 C 7.843001 2.537889 9.783415 0.000000 25 C 2.091291 7.716083 5.337635 8.015714 0.000000 26 C 8.968721 3.031563 11.090653 1.400533 9.219002 27 C 7.911842 3.763482 9.721613 1.400282 7.722740 28 C 9.999170 4.411653 12.189202 2.421700 10.038000 29 C 9.059629 4.946472 10.951963 2.422021 8.677990 30 C 10.041066 5.207923 12.127713 2.794160 9.793630 31 C 11.273061 6.619127 13.399409 4.229344 10.874210 32 H 4.832725 4.221099 4.846598 5.693980 5.970466 33 H 3.238950 3.841594 6.110546 4.617464 3.884539 34 H 2.644528 4.519296 5.146419 5.957392 4.136243 35 H 6.343429 4.880623 5.735273 4.918608 6.513558 36 H 6.019880 5.791765 4.337513 6.413356 6.495724 37 H 6.910555 4.656996 5.955655 5.393451 7.551915 38 H 3.704652 5.656262 5.087355 5.588735 3.184478 39 H 4.595830 7.261608 3.369154 7.389784 4.182831 40 H 4.722237 8.516207 2.161390 9.973710 6.026529 41 H 5.584038 9.420637 2.144255 9.811979 5.308943 42 H 1.080325 6.935657 4.875511 8.213648 3.150650 43 H 7.626916 1.079885 9.814548 2.942670 8.520674 44 H 3.135550 8.553162 5.900962 8.605768 1.080411 45 H 9.184433 2.744563 11.344308 2.162201 9.659482 46 H 7.222011 4.025513 8.807337 2.146585 6.913750 47 H 10.899334 5.074803 13.184721 3.404352 11.000570 48 H 9.326973 5.884764 11.093216 3.404991 8.707391 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803826 6.149361 8.073739 7.527829 8.391053 33 H 5.757619 4.828334 6.832262 6.066938 6.965566 34 H 7.023577 6.362627 8.230844 7.672721 8.517480 35 H 6.212387 4.762369 7.163765 5.942934 7.048857 36 H 7.669807 6.423126 8.738886 7.661808 8.736567 37 H 6.492460 5.654725 7.606919 6.901350 7.786420 38 H 6.948234 5.177849 7.789913 6.254206 7.489497 39 H 8.782824 6.971201 9.663832 8.044072 9.336600 40 H 11.151023 10.207406 12.381737 11.535231 12.558771 41 H 11.193722 9.449258 12.122588 10.524519 11.819421 42 H 9.271034 8.448499 10.383669 9.653900 10.558262 43 H 2.929461 4.299323 4.257884 5.300021 5.282868 44 H 9.812811 8.162250 10.524529 8.998395 10.153286 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279953 3.311361 0.000000 34 H 9.881784 2.593474 1.778241 0.000000 35 H 8.298204 3.058453 4.283874 4.731155 0.000000 36 H 10.024271 2.492570 4.743947 4.530549 1.775879 37 H 9.105319 2.474347 4.898130 4.856638 1.774418 38 H 8.656511 4.034874 2.572726 3.479122 3.481583 39 H 10.487007 4.307077 4.508514 4.617228 3.520238 40 H 13.918201 4.511738 6.141410 4.678048 6.461722 41 H 12.964776 5.797371 6.571424 6.157464 5.546195 42 H 11.838495 4.756452 3.632038 2.540596 6.742323 43 H 6.622780 5.156423 4.671948 5.293542 5.938725 44 H 11.138694 6.907505 4.774811 5.187909 7.120415 45 H 4.583628 6.828182 6.012272 7.076465 6.644622 46 H 4.597344 5.589886 4.283322 5.827640 3.960861 47 H 2.675813 8.947567 7.746826 9.088864 8.163820 48 H 2.675813 8.060010 6.517688 8.175770 6.188272 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815738 0.000000 39 H 3.152698 4.691586 2.393520 0.000000 40 H 4.970402 6.179278 6.022938 4.948348 0.000000 41 H 4.520318 6.286942 4.733645 2.493933 4.298068 42 H 6.245937 7.042925 4.522033 5.253958 4.318934 43 H 6.830341 5.623604 6.644749 8.319436 9.355963 44 H 7.183452 8.308052 3.708321 4.557418 6.825466 45 H 7.949676 6.655078 7.500171 9.294537 11.201783 46 H 5.631702 5.100356 4.219267 5.944348 9.440597 47 H 9.706788 8.492845 8.836180 10.724667 13.291491 48 H 7.932260 7.349100 6.309603 8.009336 11.863999 41 42 43 44 45 41 H 0.000000 42 H 6.041785 0.000000 43 H 10.463841 7.606720 0.000000 44 H 5.539528 4.166574 9.360737 0.000000 45 H 11.637232 9.364847 2.295278 10.335021 0.000000 46 H 8.426133 7.827925 4.765963 7.323178 4.294926 47 H 13.175603 11.237231 4.714654 11.497357 2.454827 48 H 10.460087 10.014816 6.315949 8.904583 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627176 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9243421241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8822253967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3162. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3389 3117. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2900 1143. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000003449 -0.000002457 2 9 0.000000316 -0.000002275 -0.000000348 3 9 -0.000000354 0.000002019 0.000000456 4 8 -0.000000554 0.000001847 0.000000569 5 7 -0.000000144 -0.000001152 0.000002957 6 7 0.000000007 -0.000000602 -0.000001409 7 7 0.000000203 0.000000360 0.000003857 8 7 0.000000049 -0.000001202 0.000005428 9 7 -0.000000563 0.000001907 -0.000000528 10 6 0.000000035 0.000000128 0.000000397 11 6 0.000000089 -0.000000406 -0.000001728 12 6 0.000000278 -0.000001246 0.000001329 13 6 -0.000000118 0.000000807 -0.000000116 14 6 -0.000000266 0.000001010 -0.000003237 15 6 0.000000236 -0.000001172 -0.000001739 16 6 0.000000182 -0.000000521 0.000000185 17 6 -0.000000346 0.000002505 0.000000709 18 6 0.000000086 -0.000001367 -0.000001776 19 6 -0.000000027 -0.000000143 -0.000000022 20 6 -0.000000503 0.000002819 0.000000684 21 6 0.000000741 -0.000001219 0.000004456 22 6 0.000000684 -0.000003350 -0.000002114 23 6 -0.000000185 0.000001595 0.000000382 24 6 0.000000210 -0.000000871 -0.000001503 25 6 0.000000122 0.000000725 0.000006141 26 6 0.000000406 -0.000001669 -0.000002118 27 6 -0.000000168 0.000001003 -0.000001098 28 6 -0.000000124 -0.000001150 -0.000001681 29 6 -0.000000246 0.000001454 -0.000000350 30 6 -0.000000127 0.000000751 -0.000001257 31 6 -0.000000034 0.000001324 -0.000000742 32 1 0.000000285 -0.000001425 -0.000002110 33 1 0.000000292 -0.000001454 0.000001639 34 1 0.000000398 -0.000002548 0.000001034 35 1 -0.000000454 0.000002172 -0.000002657 36 1 -0.000000369 0.000001722 -0.000003061 37 1 -0.000000223 0.000000698 -0.000004473 38 1 -0.000000270 0.000001835 0.000001895 39 1 -0.000000478 0.000003409 0.000000793 40 1 0.000000220 -0.000001182 -0.000000173 41 1 -0.000000740 0.000004230 0.000000936 42 1 0.000000467 -0.000002779 0.000003760 43 1 0.000000769 -0.000004367 -0.000002343 44 1 -0.000000160 0.000001595 0.000006566 45 1 0.000000461 -0.000003086 -0.000002517 46 1 -0.000000274 0.000001612 -0.000000451 47 1 0.000000304 -0.000001814 -0.000002104 48 1 -0.000000520 0.000002923 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006566 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000091 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= 2.00D-11 DEPred=-4.66D-11 R=-4.30D-01 Trust test=-4.30D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.28774394D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987534D-03 Quartic linear search produced a step of -0.68796. Iteration 1 RMS(Cart)= 0.00003656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 -0.00000 0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00001 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 -0.00001 0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 -0.00000 0.00000 -0.00000 -0.75743 D7 1.35576 -0.00000 -0.00001 0.00000 -0.00000 1.35576 D8 3.03743 0.00000 0.00001 0.00000 0.00001 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 0.00000 0.00001 -0.00000 0.00001 -1.02795 D11 1.05840 -0.00000 0.00001 -0.00000 0.00001 1.05841 D12 3.12153 0.00000 0.00001 -0.00000 0.00001 3.12154 D13 1.97336 0.00000 0.00002 -0.00000 0.00002 1.97338 D14 -2.22347 0.00000 0.00002 0.00000 0.00002 -2.22345 D15 -0.16035 0.00000 0.00002 0.00000 0.00002 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00001 -0.01599 D17 3.13213 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 -0.00001 0.00000 -0.00000 -3.02902 D19 0.11912 -0.00000 -0.00001 -0.00000 -0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00001 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00001 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 0.00000 -0.00000 0.00000 -0.92118 D31 1.25050 0.00000 0.00000 -0.00000 0.00000 1.25051 D32 -2.98703 -0.00000 0.00000 -0.00000 0.00000 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82031 0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 0.00000 -0.00000 0.00000 -2.93665 D38 -0.89100 -0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 -0.00000 0.00000 -0.88804 D46 -2.97218 0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 -0.00000 0.00000 1.20380 D48 -3.07156 0.00000 0.00001 -0.00000 0.00000 -3.07156 D49 0.06359 0.00000 0.00000 -0.00001 -0.00000 0.06358 D50 1.14876 -0.00000 0.00000 -0.00000 0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00000 -1.99929 D52 -0.96994 -0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16521 -0.00000 0.00000 -0.00001 -0.00000 2.16520 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93001 -0.00000 -0.00001 0.00000 -0.00001 1.93000 D64 -1.22226 -0.00000 -0.00001 -0.00001 -0.00001 -1.22227 D65 -2.17094 -0.00000 -0.00001 0.00000 -0.00001 -2.17095 D66 0.95998 -0.00000 -0.00001 -0.00001 -0.00001 0.95997 D67 -0.10473 -0.00000 -0.00001 -0.00000 -0.00001 -0.10474 D68 3.02618 -0.00000 -0.00001 -0.00001 -0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00001 -3.12334 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92625 -0.00000 -0.00004 -0.00001 -0.00006 -2.92631 D90 0.21697 -0.00000 -0.00004 -0.00001 -0.00005 0.21691 D91 0.23001 -0.00000 -0.00004 -0.00002 -0.00006 0.22995 D92 -2.90995 -0.00000 -0.00004 -0.00002 -0.00006 -2.91001 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 -0.00000 -0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.957712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763217 -1.701272 2.596199 2 9 0 -3.549683 -0.999962 1.766491 3 9 0 -6.991853 -0.956899 -1.399017 4 8 0 -0.814832 0.236526 -1.265609 5 7 0 -2.119247 2.019139 0.700688 6 7 0 1.555787 -1.052660 0.249858 7 7 0 -1.848967 2.725772 -0.421580 8 7 0 -3.658826 3.572153 0.623469 9 7 0 8.633204 0.990230 -1.670503 10 6 0 -1.514161 -0.222350 -0.134559 11 6 0 -0.878708 -1.580824 0.288851 12 6 0 -1.367240 0.817533 1.004059 13 6 0 -2.998765 -0.433026 -0.467692 14 6 0 -0.818958 -2.561847 -0.886512 15 6 0 0.489516 -1.408359 0.897829 16 6 0 -3.943041 -0.806167 0.487319 17 6 0 -3.470917 -0.247431 -1.767010 18 6 0 2.659048 -0.984249 1.074822 19 6 0 -5.286131 -0.988495 0.208127 20 6 0 -4.810072 -0.419744 -2.100280 21 6 0 -3.203854 2.529767 1.300505 22 6 0 2.417619 -1.300355 2.383223 23 6 0 -5.695389 -0.787373 -1.100675 24 6 0 3.954102 -0.573982 0.498418 25 6 0 -2.799306 3.644592 -0.421993 26 6 0 5.152289 -0.726597 1.207327 27 6 0 3.990546 -0.017011 -0.785811 28 6 0 6.357726 -0.323922 0.655565 29 6 0 5.190585 0.387167 -1.349146 30 6 0 6.379793 0.236081 -0.627263 31 6 0 7.625997 0.652873 -1.204336 32 1 0 -1.530183 -1.997606 1.061719 33 1 0 -0.313097 1.081635 1.107601 34 1 0 -1.735292 0.429392 1.952634 35 1 0 -0.160353 -2.178878 -1.666805 36 1 0 -1.815120 -2.714653 -1.308421 37 1 0 -0.436392 -3.527055 -0.546634 38 1 0 -1.012757 1.183323 -1.366073 39 1 0 -2.758122 0.033448 -2.532431 40 1 0 -5.983028 -1.275016 0.985248 41 1 0 -5.163973 -0.273235 -3.113407 42 1 0 -3.613217 2.120657 2.212729 43 1 0 3.102538 -1.307186 3.218082 44 1 0 -2.866919 4.390555 -1.200618 45 1 0 5.152795 -1.174224 2.194874 46 1 0 3.064267 0.097160 -1.336136 47 1 0 7.280727 -0.446879 1.210475 48 1 0 5.210247 0.820070 -2.342829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755396 4.676627 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073758 3.506715 6.083408 2.957284 0.000000 6 N 2.560113 5.326235 8.705752 3.094912 4.810933 7 N 5.960639 4.643402 6.400526 2.824565 1.353465 8 N 7.159270 4.714090 5.975938 4.773188 2.188177 9 N 9.348027 12.813919 15.748251 9.486696 11.058770 10 C 3.851065 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107238 6.372498 2.392318 3.829919 12 C 3.663078 2.940688 6.368646 2.407098 1.449622 13 C 5.014816 2.369916 4.133590 2.419615 2.855132 14 C 3.920860 4.115187 6.398683 2.823938 5.019501 15 C 1.745041 4.151685 7.839018 3.014538 4.311873 16 C 5.234257 1.352246 3.588348 3.734388 3.369585 17 C 6.251331 3.613604 3.610506 2.745979 3.613016 18 C 2.534341 6.247159 9.962958 4.362999 5.656184 19 C 6.542596 2.333214 2.343800 4.864678 4.395183 20 C 7.400052 4.108181 2.353821 4.133921 4.586296 21 C 5.942909 3.577111 5.813191 4.189430 1.340483 22 C 1.715558 6.006603 10.146993 5.111234 5.867973 23 C 7.497712 3.587463 1.341106 4.989529 4.889807 24 C 3.981610 7.622090 11.115792 5.148927 6.606872 25 C 7.097839 5.188874 6.301249 4.032957 2.089257 26 C 4.705625 8.724202 12.422811 6.530662 7.789158 27 C 4.968942 8.020941 11.039588 4.835923 6.609475 28 C 6.079612 9.992394 13.521584 7.446517 8.794944 29 C 6.287202 9.382089 12.256459 6.007887 7.765230 30 C 6.759436 10.288457 13.446923 7.222889 8.785012 31 C 8.190470 11.681331 14.707508 8.451313 10.023252 32 H 2.775270 2.360165 6.080143 3.304472 4.075731 33 H 3.334509 3.904186 7.419200 2.568671 2.075251 34 H 3.346111 2.317264 6.386454 3.352840 2.059632 35 H 4.387971 4.966379 6.945094 2.534459 5.202464 36 H 4.787569 3.924788 5.467767 3.116387 5.151485 37 H 3.827524 4.629181 7.092695 3.850284 5.928581 38 H 5.212924 4.584287 6.350687 0.972467 2.488857 39 H 6.458477 4.491685 4.493316 2.328616 3.847621 40 H 6.949006 2.570441 2.608380 5.836211 5.085394 41 H 8.352872 5.191095 2.597628 4.752814 5.391907 42 H 5.823003 3.153002 5.825053 4.845590 2.128032 43 H 2.452441 6.815684 11.105721 6.150799 6.683469 44 H 8.043883 6.190926 6.756456 4.633707 3.130110 45 H 4.439283 8.714757 12.667113 7.041146 8.081630 46 H 4.898208 7.387442 10.111406 3.882243 5.891644 47 H 6.780241 10.858767 14.518131 8.493299 9.731425 48 H 7.108251 9.845577 12.366876 6.148374 8.026347 6 7 8 9 10 6 N 0.000000 7 N 5.130276 0.000000 8 N 6.980019 2.254789 0.000000 9 N 7.612556 10.698029 12.768031 0.000000 10 C 3.203400 2.980923 4.424076 10.334335 0.000000 11 C 2.491434 4.471340 5.864657 10.046186 1.558374 12 C 3.551131 2.430202 3.603352 10.353357 1.548998 13 C 4.652179 3.361870 4.203305 11.780285 1.536038 14 C 3.034535 5.407033 6.926099 10.127945 2.553819 15 C 1.297429 4.929542 6.487643 8.869566 2.546991 16 C 5.509470 4.205453 4.389647 12.885852 2.574302 17 C 5.475756 3.644288 4.509869 12.167615 2.548415 18 C 1.379286 6.027079 7.802567 6.864831 4.411209 19 C 6.842347 5.099648 4.860056 14.184234 3.864217 20 C 6.815269 4.634700 4.967838 13.523845 3.842662 21 C 6.049118 2.199935 1.323611 12.300936 3.533924 22 C 2.314163 6.502336 7.985064 7.766142 4.791681 23 C 7.380642 5.253410 5.111333 14.449676 4.328429 24 C 2.458217 6.738723 8.669645 5.389338 5.515995 25 C 6.440684 1.321883 1.355364 11.802827 4.085028 26 C 3.736025 7.974320 9.821195 4.831787 6.818832 27 C 2.841343 6.461845 8.566275 4.832337 5.546900 28 C 4.873835 8.821037 10.747639 3.509329 7.912093 29 C 4.223940 7.475610 9.609756 3.509784 6.841078 30 C 5.069638 8.599615 10.652116 2.595178 7.922590 31 C 6.470778 9.730599 11.798741 1.159995 9.244075 32 H 3.327951 4.961059 5.978746 10.940139 2.140765 33 H 2.963726 2.720382 4.198924 9.368166 2.164692 34 H 3.990881 3.305023 3.917092 10.997608 2.197735 35 H 2.808398 5.334567 7.110487 9.347187 2.829943 36 H 4.068596 5.512337 6.830474 11.091651 2.771300 37 H 3.275028 6.411618 7.883652 10.194436 3.500352 38 H 3.769386 1.992602 4.082458 9.652695 1.934929 39 H 5.246959 3.539896 4.826324 11.463886 2.713423 40 H 7.577861 5.922494 5.387750 15.027262 4.725764 41 H 7.554749 5.218164 5.569265 13.929839 4.711396 42 H 6.375062 3.227743 2.152829 12.896984 3.924981 43 H 3.356721 7.350463 8.732469 7.730760 5.807838 44 H 7.161899 2.101101 2.150392 12.001493 4.923954 45 H 4.091005 8.430923 10.131242 5.633759 7.126052 46 H 2.472443 5.646759 7.817647 5.649995 4.744246 47 H 5.836496 9.802073 11.669234 3.492064 8.899977 48 H 4.856358 7.560119 9.748504 3.492508 7.154072 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526744 2.528205 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900590 3.870920 2.495299 0.000000 16 C 3.166957 3.088393 1.393893 3.837931 4.492072 17 C 3.567078 3.638465 1.394848 3.628317 4.912652 18 C 3.672788 4.411624 5.890165 4.293271 2.217671 19 C 4.447781 4.387819 2.448943 4.860998 5.831816 20 C 4.744647 4.798006 2.438514 4.689438 6.168602 21 C 4.829773 2.528394 3.456403 6.032852 5.414053 22 C 3.915460 4.551121 6.182005 4.770530 2.436317 23 C 5.075506 5.073313 2.792492 5.193669 6.529372 24 C 4.941022 5.523466 7.021082 5.352733 3.585955 25 C 5.612394 3.475155 4.082750 6.531267 6.171758 26 C 6.160050 6.702978 8.326556 6.588482 4.722503 27 C 5.225901 5.710165 7.008904 5.442212 4.126464 28 C 7.353928 7.816615 9.424305 7.674054 5.972485 29 C 6.587286 6.980534 8.277386 6.710091 5.511157 30 C 7.538318 7.938251 9.403750 7.727719 6.302813 31 C 8.919025 9.261881 10.705484 9.041720 7.719918 32 H 1.093368 2.820441 2.635098 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624550 34 H 2.746430 1.088995 2.863233 4.224681 3.072412 35 H 2.167554 4.191488 3.541533 1.090542 2.755608 36 H 2.171109 4.245527 2.704378 1.092563 3.447505 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780719 3.754849 39 H 3.754690 3.880220 2.130412 3.633863 4.938891 40 H 5.160676 5.067999 3.424296 5.641546 6.474508 41 H 5.625713 5.706004 3.422495 5.392213 7.024277 42 H 4.987966 2.864162 3.752799 6.272083 5.569141 43 H 4.950313 5.421739 7.181573 5.813777 3.495954 44 H 6.467524 4.458264 4.880727 7.254564 7.021149 45 H 6.338554 6.920693 8.607355 6.861652 4.845958 46 H 4.582931 5.062974 6.147816 4.727781 3.726463 47 H 8.289246 8.742350 10.415584 8.629910 6.866057 48 H 7.054459 7.380041 8.513182 7.064668 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630570 6.796719 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135582 2.424634 0.000000 21 C 3.512282 4.146540 6.839069 4.231706 4.779632 22 C 6.655574 7.280655 1.367525 8.010996 8.550835 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900563 7.769795 1.475712 9.254080 9.142634 25 C 4.684467 4.172286 7.311653 5.295927 4.835147 26 C 9.124130 9.134328 2.510018 10.489404 10.501573 27 C 8.073750 7.529228 2.484027 9.380215 8.907351 28 C 10.313422 10.123090 3.780479 11.671387 11.503198 29 C 9.392538 8.694765 3.763652 10.680783 10.061234 30 C 10.435012 9.928207 4.269689 11.759730 11.305439 31 C 11.782747 11.147585 5.704849 13.092448 12.514353 32 H 2.751608 3.851139 4.310072 3.981718 4.821365 33 H 4.138240 4.472318 3.619752 5.461278 5.724283 34 H 2.923680 4.160076 4.698848 4.202638 5.157655 35 H 4.564352 3.834105 4.110070 5.586231 4.990224 36 H 3.375655 3.006519 5.356522 4.162626 3.855306 37 H 4.557288 4.631802 4.321658 5.525750 5.585541 38 H 3.997462 2.872344 4.913094 5.045456 4.186703 39 H 3.350802 1.082976 6.587391 3.865986 2.145375 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839260 2.163305 8.902048 3.399868 1.083115 42 H 3.413520 4.633185 7.090599 4.060036 5.146663 43 H 7.572864 8.317724 2.212360 8.918025 9.575068 44 H 5.568939 4.711318 8.037566 6.063936 5.265378 45 H 9.262042 9.535401 2.740324 10.627927 10.875490 46 H 7.296804 6.558431 2.673269 8.561106 7.928197 47 H 11.252778 11.158093 4.654791 12.618399 12.535918 48 H 9.717873 8.765485 4.630822 10.952271 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887893 0.000000 23 C 4.793415 8.844297 0.000000 24 C 7.843019 2.537891 9.783420 0.000000 25 C 2.091290 7.716090 5.337623 8.015738 0.000000 26 C 8.968708 3.031559 11.090657 1.400533 9.218994 27 C 7.911902 3.763489 9.721622 1.400282 7.722811 28 C 9.999165 4.411651 12.189206 2.421700 10.038002 29 C 9.059691 4.946478 10.951973 2.422021 8.678064 30 C 10.041095 5.207925 12.127720 2.794161 9.793669 31 C 11.273094 6.619130 13.399417 4.229344 10.874254 32 H 4.832732 4.221098 4.846602 5.693979 5.970467 33 H 3.238946 3.841601 6.110543 4.617485 3.884539 34 H 2.644526 4.519303 5.146414 5.957409 4.136241 35 H 6.343435 4.880621 5.735278 4.918600 6.513558 36 H 6.019885 5.791766 4.337517 6.413350 6.495720 37 H 6.910561 4.656998 5.955658 5.393442 7.551915 38 H 3.704654 5.656267 5.087349 5.588751 3.184476 39 H 4.595833 7.261609 3.369155 7.389788 4.182823 40 H 4.722241 8.516210 2.161390 9.973716 6.026521 41 H 5.584040 9.420639 2.144255 9.811984 5.308929 42 H 1.080325 6.935659 4.875523 8.213663 3.150650 43 H 7.626919 1.079885 9.814550 2.942673 8.520683 44 H 3.135550 8.553169 5.900946 8.605794 1.080411 45 H 9.184390 2.744553 11.344311 2.162202 9.659446 46 H 7.222105 4.025522 8.807349 2.146585 6.913858 47 H 10.899311 5.074799 13.184724 3.404352 11.000553 48 H 9.327060 5.884772 11.093228 3.404991 8.707496 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803829 6.149356 8.073741 7.527824 8.391052 33 H 5.757612 4.828394 6.832263 6.066993 6.965594 34 H 7.023572 6.362672 8.230846 7.672764 8.517503 35 H 6.212400 4.762330 7.163772 5.942898 7.048843 36 H 7.669820 6.423095 8.738893 7.661778 8.736556 37 H 6.492480 5.654679 7.606930 6.901306 7.786403 38 H 6.948235 5.177890 7.789918 6.254246 7.489520 39 H 8.782827 6.971209 9.663836 8.044080 9.336607 40 H 11.151025 10.207419 12.381740 11.535245 12.558780 41 H 11.193727 9.449263 12.122594 10.524525 11.819427 42 H 9.271018 8.448555 10.383662 9.653956 10.558288 43 H 2.929453 4.299334 4.257881 5.300032 5.282874 44 H 9.812805 8.162324 10.524533 8.998475 10.153329 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279982 3.311364 0.000000 34 H 9.881809 2.593476 1.778241 0.000000 35 H 8.298189 3.058453 4.283877 4.731157 0.000000 36 H 10.024258 2.492571 4.743947 4.530549 1.775879 37 H 9.105300 2.474346 4.898134 4.856640 1.774418 38 H 8.656535 4.034875 2.572727 3.479122 3.481585 39 H 10.487014 4.307079 4.508511 4.617224 3.520241 40 H 13.918211 4.511742 6.141408 4.678044 6.461725 41 H 12.964782 5.797376 6.571421 6.157459 5.546201 42 H 11.838524 4.756463 3.632033 2.540596 6.742333 43 H 6.622786 5.156422 4.671956 5.293550 5.938723 44 H 11.138742 6.907506 4.774812 5.187908 7.120413 45 H 4.583627 6.828191 6.012241 7.076440 6.644654 46 H 4.597344 5.589877 4.283414 5.827706 3.960791 47 H 2.675814 8.947571 7.746813 9.088854 8.163837 48 H 2.675812 8.060002 6.517761 8.175827 6.188218 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815739 0.000000 39 H 3.152699 4.691588 2.393513 0.000000 40 H 4.970405 6.179280 6.022934 4.948349 0.000000 41 H 4.520322 6.286946 4.733639 2.493934 4.298068 42 H 6.245948 7.042935 4.522036 5.253967 4.318947 43 H 6.830341 5.623605 6.644755 8.319438 9.355966 44 H 7.183445 8.308050 3.708319 4.557405 6.825455 45 H 7.949706 6.655125 7.500160 9.294541 11.201781 46 H 5.631649 5.100280 4.219333 5.944358 9.440616 47 H 9.706805 8.492870 8.836178 10.724671 13.291491 48 H 7.932215 7.349037 6.309657 8.009346 11.864016 41 42 43 44 45 41 H 0.000000 42 H 6.041795 0.000000 43 H 10.463844 7.606722 0.000000 44 H 5.539508 4.166573 9.360747 0.000000 45 H 11.637239 9.364802 2.295253 10.334986 0.000000 46 H 8.426139 7.828012 4.765979 7.323290 4.294927 47 H 13.175609 11.237205 4.714645 11.497342 2.454825 48 H 10.460093 10.014896 6.315963 8.904697 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9235538628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8814371672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 15. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3029 1925. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1630 980. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000560 -0.000003443 -0.000002321 2 9 0.000000383 -0.000002250 -0.000000389 3 9 -0.000000341 0.000002000 0.000000467 4 8 -0.000000260 0.000001638 0.000000667 5 7 0.000000377 -0.000000863 0.000003319 6 7 0.000000152 -0.000000458 -0.000001670 7 7 -0.000000034 0.000000497 0.000004461 8 7 0.000000232 -0.000000591 0.000005660 9 7 -0.000000436 0.000001901 -0.000000504 10 6 -0.000000094 0.000000138 0.000000139 11 6 -0.000000039 -0.000000292 -0.000001758 12 6 0.000000182 -0.000001242 0.000001537 13 6 -0.000000216 0.000000642 0.000000216 14 6 -0.000000264 0.000001134 -0.000003075 15 6 0.000000088 -0.000001367 -0.000001830 16 6 0.000000095 -0.000000560 -0.000000221 17 6 -0.000000259 0.000002384 0.000000808 18 6 0.000000292 -0.000001610 -0.000001774 19 6 0.000000192 -0.000000165 0.000000152 20 6 -0.000000513 0.000002884 0.000000633 21 6 0.000000510 -0.000001891 0.000004013 22 6 0.000000490 -0.000003121 -0.000002189 23 6 -0.000000347 0.000001576 0.000000360 24 6 0.000000063 -0.000000735 -0.000001580 25 6 -0.000000127 0.000000675 0.000005454 26 6 0.000000203 -0.000001917 -0.000002095 27 6 -0.000000192 0.000000993 -0.000000699 28 6 0.000000197 -0.000001167 -0.000001609 29 6 -0.000000559 0.000001650 -0.000000654 30 6 -0.000000289 0.000000549 -0.000000906 31 6 0.000000182 0.000001467 -0.000001000 32 1 0.000000217 -0.000001331 -0.000002190 33 1 0.000000277 -0.000001528 0.000001603 34 1 0.000000520 -0.000002535 0.000001061 35 1 -0.000000435 0.000002175 -0.000002737 36 1 -0.000000353 0.000001738 -0.000003043 37 1 -0.000000204 0.000000690 -0.000004440 38 1 -0.000000261 0.000001782 0.000001894 39 1 -0.000000604 0.000003380 0.000000771 40 1 0.000000169 -0.000001168 -0.000000206 41 1 -0.000000726 0.000004224 0.000000913 42 1 0.000000565 -0.000002862 0.000003769 43 1 0.000000689 -0.000004330 -0.000002320 44 1 -0.000000140 0.000001642 0.000006590 45 1 0.000000503 -0.000003132 -0.000002659 46 1 -0.000000273 0.000001701 -0.000000428 47 1 0.000000314 -0.000001891 -0.000002188 48 1 -0.000000484 0.000002992 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006590 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000085 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -2.86D-11 DEPred=-2.96D-11 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.19891949D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30520 0.69480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 0.00000 -0.00000 0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93203 -0.00000 0.00000 -0.00000 0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00000 0.00000 -2.84318 D6 -0.75743 0.00000 0.00000 -0.00000 0.00000 -0.75743 D7 1.35576 0.00000 0.00000 -0.00000 0.00000 1.35576 D8 3.03744 -0.00000 -0.00000 0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 -0.00000 0.00000 -0.00000 -1.02795 D11 1.05841 -0.00000 -0.00000 0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00001 0.00000 -0.00000 3.12153 D13 1.97338 -0.00000 -0.00001 0.00001 -0.00000 1.97337 D14 -2.22345 -0.00000 -0.00001 0.00001 -0.00000 -2.22346 D15 -0.16033 -0.00000 -0.00001 0.00001 -0.00000 -0.16033 D16 -0.01599 -0.00000 -0.00000 0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 0.00000 -3.02902 D19 0.11911 0.00000 0.00001 -0.00001 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 -0.00000 0.00000 0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 -0.00000 0.00000 0.00000 -2.98703 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 -0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93665 -0.00000 -0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88804 -0.00000 -0.00000 0.00000 0.00000 -0.88804 D46 -2.97218 -0.00000 -0.00000 0.00000 0.00000 -2.97218 D47 1.20380 -0.00000 -0.00000 0.00000 0.00000 1.20380 D48 -3.07156 -0.00000 -0.00000 0.00000 0.00000 -3.07156 D49 0.06358 -0.00000 0.00000 -0.00000 0.00000 0.06358 D50 1.14876 0.00000 -0.00000 0.00000 -0.00000 1.14876 D51 -1.99929 0.00000 0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96994 -0.00000 0.00000 -0.00000 0.00000 -0.96994 D53 2.16520 0.00000 0.00000 -0.00000 0.00000 2.16520 D54 1.11856 0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 0.00001 -0.00000 0.00000 1.93001 D64 -1.22227 0.00000 0.00001 -0.00000 0.00001 -1.22226 D65 -2.17095 0.00000 0.00001 -0.00000 0.00000 -2.17094 D66 0.95997 0.00000 0.00001 -0.00000 0.00001 0.95997 D67 -0.10474 0.00000 0.00001 -0.00000 0.00000 -0.10474 D68 3.02617 0.00000 0.00001 -0.00000 0.00001 3.02618 D69 -0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 -0.00000 0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92631 0.00000 0.00004 0.00000 0.00004 -2.92627 D90 0.21691 0.00000 0.00004 0.00000 0.00004 0.21695 D91 0.22995 0.00000 0.00004 0.00000 0.00004 0.23000 D92 -2.91001 0.00000 0.00004 0.00000 0.00004 -2.90997 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.437644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701273 2.596202 2 9 0 -3.549680 -0.999950 1.766496 3 9 0 -6.991856 -0.956895 -1.399007 4 8 0 -0.814832 0.236511 -1.265616 5 7 0 -2.119236 2.019139 0.700675 6 7 0 1.555785 -1.052666 0.249859 7 7 0 -1.848956 2.725766 -0.421596 8 7 0 -3.658811 3.572156 0.623450 9 7 0 8.633196 0.990253 -1.670493 10 6 0 -1.514159 -0.222356 -0.134562 11 6 0 -0.878710 -1.580830 0.288854 12 6 0 -1.367233 0.817532 1.004050 13 6 0 -2.998765 -0.433030 -0.467691 14 6 0 -0.818964 -2.561861 -0.886503 15 6 0 0.489514 -1.408365 0.897831 16 6 0 -3.943040 -0.806162 0.487324 17 6 0 -3.470918 -0.247440 -1.767009 18 6 0 2.659046 -0.984252 1.074823 19 6 0 -5.286131 -0.988487 0.208134 20 6 0 -4.810074 -0.419751 -2.100276 21 6 0 -3.203842 2.529772 1.300491 22 6 0 2.417617 -1.300354 2.383225 23 6 0 -5.695391 -0.787371 -1.100668 24 6 0 3.954098 -0.573980 0.498419 25 6 0 -2.799293 3.644588 -0.422013 26 6 0 5.152290 -0.726637 1.207310 27 6 0 3.990535 -0.016964 -0.785790 28 6 0 6.357727 -0.323955 0.655551 29 6 0 5.190573 0.387220 -1.349122 30 6 0 6.379787 0.236094 -0.627257 31 6 0 7.625990 0.652892 -1.204328 32 1 0 -1.530186 -1.997606 1.061726 33 1 0 -0.313089 1.081631 1.107588 34 1 0 -1.735284 0.429397 1.952628 35 1 0 -0.160359 -2.178898 -1.666798 36 1 0 -1.815127 -2.714667 -1.308410 37 1 0 -0.436400 -3.527067 -0.546619 38 1 0 -1.012753 1.183309 -1.366085 39 1 0 -2.758124 0.033431 -2.532433 40 1 0 -5.983028 -1.275001 0.985259 41 1 0 -5.163977 -0.273247 -3.113403 42 1 0 -3.613205 2.120667 2.212717 43 1 0 3.102537 -1.307178 3.218084 44 1 0 -2.866905 4.390548 -1.200641 45 1 0 5.152800 -1.174301 2.194840 46 1 0 3.064251 0.097238 -1.336101 47 1 0 7.280732 -0.446944 1.210447 48 1 0 5.210230 0.820159 -2.342790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599878 4.266373 6.292666 0.000000 5 N 5.073758 3.506714 6.083409 2.957285 0.000000 6 N 2.560113 5.326231 8.705751 3.094910 4.810925 7 N 5.960640 4.643401 6.400527 2.824566 1.353465 8 N 7.159269 4.714088 5.975937 4.773187 2.188177 9 N 9.348026 12.813910 15.748249 9.486690 11.058745 10 C 3.851065 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107238 6.372497 2.392319 3.829919 12 C 3.663078 2.940687 6.368647 2.407098 1.449622 13 C 5.014816 2.369915 4.133590 2.419614 2.855132 14 C 3.920859 4.115189 6.398685 2.823939 5.019502 15 C 1.745041 4.151683 7.839017 3.014538 4.311871 16 C 5.234256 1.352246 3.588348 3.734388 3.369585 17 C 6.251330 3.613604 3.610506 2.745979 3.613017 18 C 2.534341 6.247154 9.962955 4.362997 5.656175 19 C 6.542594 2.333214 2.343800 4.864677 4.395183 20 C 7.400052 4.108181 2.353821 4.133921 4.586297 21 C 5.942908 3.577108 5.813191 4.189429 1.340483 22 C 1.715558 6.006599 10.146990 5.111234 5.867967 23 C 7.497710 3.587463 1.341106 4.989529 4.889808 24 C 3.981609 7.622084 11.115789 5.148923 6.606857 25 C 7.097840 5.188872 6.301250 4.032957 2.089257 26 C 4.705625 8.724201 12.422809 6.530663 7.789163 27 C 4.968939 8.020927 11.039584 4.835911 6.609433 28 C 6.079612 9.992391 13.521582 7.446516 8.794943 29 C 6.287199 9.382076 12.256456 6.007876 7.765187 30 C 6.759434 10.288449 13.446920 7.222883 8.784990 31 C 8.190469 11.681322 14.707506 8.451307 10.023228 32 H 2.775270 2.360164 6.080141 3.304472 4.075730 33 H 3.334510 3.904185 7.419200 2.568671 2.075251 34 H 3.346109 2.317264 6.386455 3.352840 2.059632 35 H 4.387970 4.966379 6.945095 2.534459 5.202465 36 H 4.787568 3.924790 5.467769 3.116388 5.151487 37 H 3.827522 4.629183 7.092697 3.850284 5.928581 38 H 5.212925 4.584286 6.350688 0.972467 2.488858 39 H 6.458477 4.491685 4.493316 2.328616 3.847623 40 H 6.949004 2.570441 2.608380 5.836211 5.085394 41 H 8.352871 5.191095 2.597628 4.752813 5.391908 42 H 5.823001 3.152999 5.825051 4.845589 2.128032 43 H 2.452442 6.815680 11.105719 6.150798 6.683461 44 H 8.043884 6.190925 6.756458 4.633707 3.130110 45 H 4.439284 8.714760 12.667110 7.041149 8.081652 46 H 4.898205 7.387423 10.111402 3.882222 5.891579 47 H 6.780242 10.858768 14.518129 8.493300 9.731435 48 H 7.108248 9.845560 12.366873 6.148358 8.026288 6 7 8 9 10 6 N 0.000000 7 N 5.130269 0.000000 8 N 6.980012 2.254789 0.000000 9 N 7.612557 10.698003 12.768001 0.000000 10 C 3.203397 2.980923 4.424075 10.334328 0.000000 11 C 2.491434 4.471341 5.864656 10.046187 1.558374 12 C 3.551124 2.430202 3.603351 10.353338 1.548998 13 C 4.652177 3.361871 4.203304 11.780279 1.536037 14 C 3.034538 5.407034 6.926099 10.127956 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546991 16 C 5.509467 4.205454 4.389645 12.885845 2.574302 17 C 5.475755 3.644290 4.509868 12.167612 2.548415 18 C 1.379286 6.027071 7.802558 6.864831 4.411206 19 C 6.842345 5.099649 4.860054 14.184229 3.864217 20 C 6.815268 4.634702 4.967838 13.523844 3.842662 21 C 6.049110 2.199935 1.323611 12.300908 3.533923 22 C 2.314163 6.502331 7.985057 7.766140 4.791679 23 C 7.380640 5.253412 5.111332 14.449673 4.328429 24 C 2.458217 6.738709 8.669630 5.389338 5.515990 25 C 6.440677 1.321883 1.355364 11.802797 4.085029 26 C 3.736021 7.974325 9.821203 4.831787 6.818832 27 C 2.841348 6.461800 8.566227 4.832338 5.546886 28 C 4.873833 8.821036 10.747639 3.509329 7.912091 29 C 4.223943 7.475565 9.609706 3.509784 6.841065 30 C 5.069638 8.599592 10.652091 2.595178 7.922583 31 C 6.470778 9.730574 11.798713 1.159995 9.244068 32 H 3.327951 4.961059 5.978744 10.940140 2.140764 33 H 2.963716 2.720381 4.198924 9.368143 2.164691 34 H 3.990873 3.305023 3.917092 10.997589 2.197735 35 H 2.808402 5.334568 7.110487 9.347200 2.829943 36 H 4.068598 5.512340 6.830476 11.091663 2.771301 37 H 3.275033 6.411620 7.883652 10.194452 3.500352 38 H 3.769382 1.992603 4.082458 9.652682 1.934929 39 H 5.246958 3.539899 4.826324 11.463884 2.713422 40 H 7.577859 5.922494 5.387748 15.027255 4.725764 41 H 7.554749 5.218167 5.569266 13.929839 4.711396 42 H 6.375054 3.227743 2.152829 12.896957 3.924980 43 H 3.356721 7.350456 8.732460 7.730755 5.807836 44 H 7.161893 2.101101 2.150392 12.001462 4.923954 45 H 4.090998 8.430946 10.131270 5.633760 7.126056 46 H 2.472452 5.646688 7.817574 5.649995 4.744226 47 H 5.836493 9.802084 11.669248 3.492063 8.899978 48 H 4.856364 7.560055 9.748434 3.492509 7.154056 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528205 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166957 3.088393 1.393893 3.837933 4.492071 17 C 3.567078 3.638465 1.394848 3.628318 4.912652 18 C 3.672788 4.411616 5.890162 4.293274 2.217671 19 C 4.447780 4.387819 2.448943 4.861000 5.831815 20 C 4.744647 4.798006 2.438514 4.689439 6.168601 21 C 4.829772 2.528393 3.456402 6.032852 5.414050 22 C 3.915460 4.551115 6.182003 4.770532 2.436317 23 C 5.075506 5.073313 2.792492 5.193670 6.529371 24 C 4.941022 5.523454 7.021078 5.352738 3.585954 25 C 5.612394 3.475155 4.082750 6.531268 6.171757 26 C 6.160046 6.702981 8.326556 6.588473 4.722500 27 C 5.225906 5.710131 7.008895 5.442236 4.126466 28 C 7.353925 7.816614 9.424304 7.674050 5.972483 29 C 6.587290 6.980502 8.277378 6.710114 5.511159 30 C 7.538319 7.938234 9.403745 7.727728 6.302813 31 C 8.919026 9.261863 10.705478 9.041731 7.719918 32 H 1.093368 2.820440 2.635097 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863234 4.224681 3.072409 35 H 2.167554 4.191488 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447506 37 H 2.163676 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780720 3.754849 39 H 3.754690 3.880220 2.130411 3.633864 4.938891 40 H 5.160675 5.067999 3.424296 5.641547 6.474506 41 H 5.625713 5.706005 3.422494 5.392214 7.024277 42 H 4.987964 2.864162 3.752798 6.272082 5.569138 43 H 4.950313 5.421733 7.181570 5.813779 3.495955 44 H 6.467524 4.458264 4.880727 7.254566 7.021148 45 H 6.338546 6.920709 8.607356 6.861630 4.845952 46 H 4.582940 5.062923 6.147803 4.727822 3.726468 47 H 8.289242 8.742357 10.415584 8.629899 6.866054 48 H 7.054466 7.379998 8.513170 7.064702 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796717 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512280 4.146539 6.839060 4.231704 4.779632 22 C 6.655571 7.280653 1.367525 8.010994 8.550834 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900559 7.769792 1.475712 9.254076 9.142632 25 C 4.684467 4.172287 7.311644 5.295927 4.835148 26 C 9.124129 9.134327 2.510017 10.489402 10.501572 27 C 8.073740 7.529223 2.484027 9.380207 8.907347 28 C 10.313419 10.123088 3.780479 11.671385 11.503197 29 C 9.392528 8.694760 3.763652 10.680775 10.061231 30 C 10.435006 9.928204 4.269688 11.759725 11.305437 31 C 11.782741 11.147582 5.704849 13.092443 12.514351 32 H 2.751607 3.851138 4.310072 3.981716 4.821364 33 H 4.138240 4.472318 3.619741 5.461278 5.724283 34 H 2.923681 4.160076 4.698838 4.202638 5.157656 35 H 4.564353 3.834107 4.110074 5.586232 4.990225 36 H 3.375658 3.006521 5.356524 4.162629 3.855308 37 H 4.557289 4.631804 4.321663 5.525752 5.585543 38 H 3.997462 2.872344 4.913090 5.045456 4.186704 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413517 4.633184 7.090589 4.060034 5.146662 43 H 7.572861 8.317723 2.212360 8.918022 9.575066 44 H 5.568939 4.711320 8.037557 6.063936 5.265379 45 H 9.262044 9.535400 2.740323 10.627927 10.875488 46 H 7.296790 6.558424 2.673268 8.561095 7.928193 47 H 11.252778 11.158093 4.654791 12.618398 12.535917 48 H 9.717860 8.765479 4.630822 10.952261 10.099637 21 22 23 24 25 21 C 0.000000 22 C 6.887886 0.000000 23 C 4.793414 8.844295 0.000000 24 C 7.843004 2.537890 9.783417 0.000000 25 C 2.091290 7.716084 5.337623 8.015723 0.000000 26 C 8.968713 3.031561 11.090655 1.400533 9.219001 27 C 7.911858 3.763485 9.721617 1.400282 7.722763 28 C 9.999165 4.411652 12.189204 2.421700 10.038002 29 C 9.059645 4.946474 10.951968 2.422021 8.678014 30 C 10.041071 5.207923 12.127717 2.794161 9.793644 31 C 11.273068 6.619127 13.399414 4.229344 10.874226 32 H 4.832730 4.221098 4.846601 5.693979 5.970466 33 H 3.238947 3.841595 6.110543 4.617469 3.884539 34 H 2.644526 4.519296 5.146415 5.957396 4.136241 35 H 6.343434 4.880623 5.735279 4.918606 6.513559 36 H 6.019886 5.791767 4.337519 6.413355 6.495722 37 H 6.910560 4.657000 5.955660 5.393450 7.551915 38 H 3.704654 5.656265 5.087349 5.588743 3.184477 39 H 4.595833 7.261609 3.369155 7.389786 4.182825 40 H 4.722239 8.516207 2.161390 9.973712 6.026520 41 H 5.584040 9.420639 2.144255 9.811982 5.308931 42 H 1.080325 6.935652 4.875521 8.213648 3.150649 43 H 7.626911 1.079885 9.814548 2.942671 8.520675 44 H 3.135550 8.553164 5.900947 8.605779 1.080411 45 H 9.184416 2.744560 11.344309 2.162202 9.659472 46 H 7.222038 4.025516 8.807343 2.146585 6.913784 47 H 10.899323 5.074801 13.184722 3.404352 11.000567 48 H 9.326997 5.884766 11.093222 3.404991 8.707424 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803826 6.149360 8.073738 7.527827 8.391052 33 H 5.757616 4.828351 6.832261 6.066954 6.965573 34 H 7.023574 6.362640 8.230843 7.672733 8.517485 35 H 6.212391 4.762359 7.163767 5.942924 7.048854 36 H 7.669811 6.423118 8.738889 7.661800 8.736565 37 H 6.492468 5.654713 7.606924 6.901339 7.786417 38 H 6.948238 5.177865 7.789918 6.254222 7.489508 39 H 8.782826 6.971205 9.663835 8.044077 9.336604 40 H 11.151023 10.207411 12.381737 11.535236 12.558774 41 H 11.193726 9.449262 12.122592 10.524524 11.819426 42 H 9.271024 8.448513 10.383661 9.653913 10.558265 43 H 2.929459 4.299326 4.257882 5.300024 5.282869 44 H 9.812812 8.162275 10.524534 8.998423 10.153303 45 H 1.084260 3.402124 2.131747 3.872912 3.385107 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279961 3.311363 0.000000 34 H 9.881790 2.593475 1.778241 0.000000 35 H 8.298201 3.058453 4.283876 4.731156 0.000000 36 H 10.024269 2.492571 4.743947 4.530550 1.775879 37 H 9.105315 2.474347 4.898132 4.856639 1.774418 38 H 8.656523 4.034875 2.572727 3.479122 3.481585 39 H 10.487012 4.307078 4.508511 4.617224 3.520242 40 H 13.918205 4.511741 6.141408 4.678045 6.461726 41 H 12.964781 5.797375 6.571421 6.157460 5.546203 42 H 11.838499 4.756461 3.632034 2.540596 6.742332 43 H 6.622781 5.156422 4.671949 5.293542 5.938725 44 H 11.138713 6.907505 4.774812 5.187907 7.120414 45 H 4.583628 6.828183 6.012262 7.076456 6.644632 46 H 4.597344 5.589884 4.283348 5.827659 3.960841 47 H 2.675813 8.947567 7.746822 9.088859 8.163825 48 H 2.675813 8.060008 6.517709 8.175786 6.188257 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815739 0.000000 39 H 3.152700 4.691589 2.393514 0.000000 40 H 4.970408 6.179282 6.022934 4.948349 0.000000 41 H 4.520324 6.286947 4.733639 2.493934 4.298068 42 H 6.245948 7.042934 4.522036 5.253966 4.318944 43 H 6.830343 5.623608 6.644753 8.319437 9.355962 44 H 7.183448 8.308051 3.708319 4.557408 6.825454 45 H 7.949685 6.655093 7.500170 9.294539 11.201781 46 H 5.631687 5.100336 4.219290 5.944353 9.440604 47 H 9.706794 8.492854 8.836183 10.724670 13.291491 48 H 7.932248 7.349083 6.309623 8.009342 11.864005 41 42 43 44 45 41 H 0.000000 42 H 6.041794 0.000000 43 H 10.463842 7.606712 0.000000 44 H 5.539511 4.166573 9.360740 0.000000 45 H 11.637235 9.364827 2.295270 10.335014 0.000000 46 H 8.426138 7.827949 4.765968 7.323214 4.294927 47 H 13.175608 11.237217 4.714650 11.497356 2.454826 48 H 10.460093 10.014837 6.315953 8.904621 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242257522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821090356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2409 1629. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000596 -0.000003525 -0.000002253 2 9 0.000000408 -0.000002268 -0.000000368 3 9 -0.000000291 0.000002015 0.000000484 4 8 -0.000000220 0.000001599 0.000000632 5 7 0.000000291 -0.000000851 0.000003282 6 7 0.000000012 -0.000000407 -0.000001683 7 7 -0.000000039 0.000000729 0.000004086 8 7 0.000000372 -0.000000717 0.000005761 9 7 -0.000000326 0.000001924 -0.000000560 10 6 0.000000035 0.000000211 0.000000094 11 6 0.000000030 -0.000000422 -0.000001813 12 6 0.000000293 -0.000001393 0.000001570 13 6 -0.000000031 0.000000674 0.000000285 14 6 -0.000000268 0.000001197 -0.000003040 15 6 0.000000236 -0.000001144 -0.000001889 16 6 -0.000000000 -0.000000608 0.000000030 17 6 -0.000000470 0.000002382 0.000000466 18 6 0.000000185 -0.000001557 -0.000001835 19 6 0.000000005 -0.000000161 -0.000000001 20 6 -0.000000516 0.000002869 0.000000708 21 6 0.000000161 -0.000001662 0.000004245 22 6 0.000000490 -0.000003231 -0.000002116 23 6 -0.000000281 0.000001586 0.000000343 24 6 0.000000138 -0.000000793 -0.000001534 25 6 0.000000008 0.000000500 0.000005458 26 6 0.000000247 -0.000001777 -0.000002006 27 6 -0.000000180 0.000000863 -0.000000794 28 6 0.000000167 -0.000001028 -0.000001800 29 6 -0.000000241 0.000001598 -0.000000600 30 6 -0.000000135 0.000000595 -0.000001010 31 6 -0.000000292 0.000001349 -0.000000776 32 1 0.000000148 -0.000001401 -0.000002159 33 1 0.000000316 -0.000001483 0.000001611 34 1 0.000000465 -0.000002578 0.000001119 35 1 -0.000000431 0.000002183 -0.000002733 36 1 -0.000000375 0.000001748 -0.000003051 37 1 -0.000000215 0.000000713 -0.000004435 38 1 -0.000000291 0.000001793 0.000001944 39 1 -0.000000589 0.000003390 0.000000800 40 1 0.000000204 -0.000001164 -0.000000195 41 1 -0.000000696 0.000004225 0.000000965 42 1 0.000000602 -0.000002877 0.000003739 43 1 0.000000705 -0.000004375 -0.000002320 44 1 -0.000000142 0.000001636 0.000006582 45 1 0.000000471 -0.000003048 -0.000002622 46 1 -0.000000315 0.000001621 -0.000000476 47 1 0.000000269 -0.000001811 -0.000002140 48 1 -0.000000506 0.000002883 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006582 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000040 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -1.59D-11 DEPred=-6.44D-11 R= 2.47D-01 Trust test= 2.47D-01 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.19942047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76515 0.23485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 -0.00000 0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 -0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 -0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 -0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84318 0.00000 -0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 -0.00000 0.00000 0.00000 -0.75743 D7 1.35576 0.00000 -0.00000 0.00000 0.00000 1.35576 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00000 -0.00000 -1.02795 D11 1.05841 0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12153 -0.00000 0.00000 -0.00000 -0.00000 3.12153 D13 1.97337 -0.00000 0.00000 -0.00000 -0.00000 1.97337 D14 -2.22346 0.00000 0.00000 -0.00000 -0.00000 -2.22346 D15 -0.16033 -0.00000 0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 -0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 -0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 -0.00000 -0.00000 -0.00000 1.25051 D32 -2.98703 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 0.00000 -0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 -0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 -0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 -0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 -0.00000 -0.00000 0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 -0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 -0.00000 0.00000 0.00000 1.20380 D48 -3.07156 -0.00000 -0.00000 -0.00000 -0.00000 -3.07156 D49 0.06358 -0.00000 -0.00000 0.00000 0.00000 0.06358 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99929 -0.00000 0.00000 0.00000 0.00000 -1.99929 D52 -0.96994 0.00000 -0.00000 -0.00000 -0.00000 -0.96994 D53 2.16520 0.00000 -0.00000 0.00000 0.00000 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 D64 -1.22226 -0.00000 -0.00000 -0.00000 -0.00000 -1.22226 D65 -2.17094 -0.00000 -0.00000 -0.00000 -0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00000 0.95997 D67 -0.10474 -0.00000 -0.00000 -0.00000 -0.00000 -0.10474 D68 3.02618 -0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00410 D89 -2.92627 -0.00000 -0.00001 0.00000 -0.00001 -2.92628 D90 0.21695 -0.00000 -0.00001 -0.00000 -0.00001 0.21694 D91 0.23000 -0.00000 -0.00001 0.00000 -0.00001 0.22999 D92 -2.90997 -0.00000 -0.00001 0.00000 -0.00001 -2.90998 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.870811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701270 2.596201 2 9 0 -3.549681 -0.999953 1.766495 3 9 0 -6.991855 -0.956898 -1.399011 4 8 0 -0.814831 0.236516 -1.265614 5 7 0 -2.119239 2.019139 0.700680 6 7 0 1.555786 -1.052665 0.249858 7 7 0 -1.848958 2.725770 -0.421589 8 7 0 -3.658817 3.572154 0.623455 9 7 0 8.633200 0.990243 -1.670496 10 6 0 -1.514160 -0.222354 -0.134561 11 6 0 -0.878710 -1.580828 0.288854 12 6 0 -1.367235 0.817533 1.004053 13 6 0 -2.998764 -0.433028 -0.467691 14 6 0 -0.818963 -2.561856 -0.886505 15 6 0 0.489515 -1.408362 0.897831 16 6 0 -3.943040 -0.806164 0.487322 17 6 0 -3.470918 -0.247437 -1.767010 18 6 0 2.659046 -0.984250 1.074822 19 6 0 -5.286131 -0.988490 0.208132 20 6 0 -4.810073 -0.419749 -2.100278 21 6 0 -3.203847 2.529768 1.300494 22 6 0 2.417617 -1.300351 2.383224 23 6 0 -5.695390 -0.787373 -1.100671 24 6 0 3.954099 -0.573980 0.498419 25 6 0 -2.799297 3.644590 -0.422006 26 6 0 5.152290 -0.726626 1.207315 27 6 0 3.990538 -0.016976 -0.785796 28 6 0 6.357727 -0.323947 0.655555 29 6 0 5.190576 0.387205 -1.349129 30 6 0 6.379789 0.236089 -0.627260 31 6 0 7.625993 0.652884 -1.204331 32 1 0 -1.530186 -1.997605 1.061724 33 1 0 -0.313091 1.081632 1.107592 34 1 0 -1.735286 0.429395 1.952630 35 1 0 -0.160358 -2.178892 -1.666800 36 1 0 -1.815125 -2.714663 -1.308412 37 1 0 -0.436397 -3.527063 -0.546623 38 1 0 -1.012753 1.183314 -1.366080 39 1 0 -2.758123 0.033436 -2.532432 40 1 0 -5.983028 -1.275006 0.985255 41 1 0 -5.163975 -0.273244 -3.113405 42 1 0 -3.613211 2.120660 2.212719 43 1 0 3.102536 -1.307176 3.218084 44 1 0 -2.866909 4.390551 -1.200632 45 1 0 5.152799 -1.174280 2.194849 46 1 0 3.064256 0.097217 -1.336111 47 1 0 7.280731 -0.446928 1.210454 48 1 0 5.210235 0.820133 -2.342802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073755 3.506714 6.083410 2.957285 0.000000 6 N 2.560113 5.326232 8.705751 3.094910 4.810928 7 N 5.960637 4.643402 6.400530 2.824567 1.353465 8 N 7.159267 4.714087 5.975936 4.773187 2.188177 9 N 9.348026 12.813913 15.748250 9.486692 11.058754 10 C 3.851064 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107238 6.372497 2.392319 3.829919 12 C 3.663076 2.940687 6.368647 2.407098 1.449622 13 C 5.014815 2.369915 4.133590 2.419615 2.855133 14 C 3.920860 4.115188 6.398683 2.823939 5.019502 15 C 1.745041 4.151684 7.839017 3.014537 4.311871 16 C 5.234256 1.352246 3.588348 3.734388 3.369586 17 C 6.251330 3.613604 3.610506 2.745979 3.613018 18 C 2.534341 6.247155 9.962956 4.362996 5.656177 19 C 6.542594 2.333214 2.343800 4.864678 4.395184 20 C 7.400051 4.108181 2.353821 4.133921 4.586298 21 C 5.942906 3.577107 5.813189 4.189429 1.340483 22 C 1.715558 6.006599 10.146990 5.111233 5.867966 23 C 7.497710 3.587463 1.341106 4.989530 4.889809 24 C 3.981609 7.622085 11.115789 5.148924 6.606861 25 C 7.097837 5.188872 6.301251 4.032957 2.089257 26 C 4.705625 8.724201 12.422809 6.530662 7.789161 27 C 4.968940 8.020931 11.039585 4.835914 6.609445 28 C 6.079612 9.992392 13.521582 7.446516 8.794944 29 C 6.287200 9.382079 12.256456 6.007878 7.765200 30 C 6.759435 10.288451 13.446920 7.222884 8.784997 31 C 8.190469 11.681325 14.707507 8.451309 10.023236 32 H 2.775270 2.360163 6.080141 3.304472 4.075730 33 H 3.334508 3.904185 7.419201 2.568671 2.075251 34 H 3.346107 2.317264 6.386456 3.352840 2.059632 35 H 4.387971 4.966378 6.945093 2.534459 5.202465 36 H 4.787568 3.924788 5.467767 3.116388 5.151487 37 H 3.827523 4.629182 7.092696 3.850284 5.928581 38 H 5.212923 4.584287 6.350689 0.972467 2.488858 39 H 6.458477 4.491685 4.493316 2.328617 3.847624 40 H 6.949004 2.570441 2.608380 5.836212 5.085395 41 H 8.352871 5.191095 2.597628 4.752814 5.391909 42 H 5.823000 3.152996 5.825048 4.845588 2.128032 43 H 2.452442 6.815680 11.105719 6.150797 6.683460 44 H 8.043882 6.190925 6.756459 4.633708 3.130110 45 H 4.439284 8.714759 12.667110 7.041147 8.081646 46 H 4.898205 7.387428 10.111403 3.882227 5.891597 47 H 6.780242 10.858768 14.518129 8.493299 9.731433 48 H 7.108249 9.845565 12.366874 6.148363 8.026306 6 7 8 9 10 6 N 0.000000 7 N 5.130272 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612557 10.698011 12.768013 0.000000 10 C 3.203398 2.980924 4.424074 10.334331 0.000000 11 C 2.491434 4.471341 5.864655 10.046187 1.558373 12 C 3.551126 2.430202 3.603351 10.353344 1.548998 13 C 4.652177 3.361873 4.203303 11.780281 1.536037 14 C 3.034537 5.407035 6.926098 10.127953 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546990 16 C 5.509468 4.205455 4.389644 12.885847 2.574302 17 C 5.475755 3.644293 4.509867 12.167614 2.548415 18 C 1.379286 6.027072 7.802560 6.864831 4.411206 19 C 6.842345 5.099651 4.860053 14.184231 3.864217 20 C 6.815268 4.634705 4.967836 13.523844 3.842662 21 C 6.049113 2.199935 1.323611 12.300919 3.533922 22 C 2.314163 6.502329 7.985057 7.766141 4.791679 23 C 7.380641 5.253414 5.111331 14.449674 4.328429 24 C 2.458217 6.738712 8.669634 5.389338 5.515991 25 C 6.440679 1.321883 1.355364 11.802807 4.085028 26 C 3.736022 7.974323 9.821202 4.831787 6.818832 27 C 2.841347 6.461812 8.566241 4.832338 5.546890 28 C 4.873834 8.821036 10.747641 3.509329 7.912092 29 C 4.223942 7.475577 9.609722 3.509784 6.841069 30 C 5.069638 8.599598 10.652100 2.595178 7.922585 31 C 6.470778 9.730582 11.798723 1.159995 9.244070 32 H 3.327951 4.961059 5.978743 10.940140 2.140764 33 H 2.963719 2.720380 4.198925 9.368150 2.164691 34 H 3.990875 3.305023 3.917092 10.997595 2.197736 35 H 2.808401 5.334569 7.110486 9.347197 2.829943 36 H 4.068597 5.512341 6.830474 11.091660 2.771301 37 H 3.275030 6.411620 7.883650 10.194446 3.500352 38 H 3.769383 1.992605 4.082458 9.652686 1.934929 39 H 5.246958 3.539901 4.826323 11.463885 2.713423 40 H 7.577859 5.922496 5.387747 15.027258 4.725764 41 H 7.554749 5.218170 5.569264 13.929839 4.711396 42 H 6.375056 3.227743 2.152829 12.896968 3.924978 43 H 3.356721 7.350454 8.732460 7.730756 5.807835 44 H 7.161895 2.101101 2.150392 12.001473 4.923954 45 H 4.091000 8.430939 10.131263 5.633760 7.126054 46 H 2.472449 5.646707 7.817595 5.649995 4.744232 47 H 5.836494 9.802081 11.669246 3.492063 8.899978 48 H 4.856362 7.560073 9.748455 3.492509 7.154061 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166957 3.088393 1.393893 3.837931 4.492071 17 C 3.567078 3.638466 1.394848 3.628318 4.912652 18 C 3.672788 4.411617 5.890163 4.293273 2.217671 19 C 4.447780 4.387819 2.448943 4.860998 5.831815 20 C 4.744646 4.798007 2.438514 4.689438 6.168601 21 C 4.829770 2.528393 3.456400 6.032850 5.414050 22 C 3.915460 4.551115 6.182003 4.770532 2.436317 23 C 5.075506 5.073313 2.792492 5.193669 6.529371 24 C 4.941022 5.523457 7.021079 5.352737 3.585954 25 C 5.612394 3.475155 4.082750 6.531268 6.171757 26 C 6.160047 6.702980 8.326556 6.588475 4.722501 27 C 5.225905 5.710140 7.008898 5.442229 4.126466 28 C 7.353926 7.816614 9.424304 7.674051 5.972484 29 C 6.587289 6.980511 8.277380 6.710108 5.511159 30 C 7.538319 7.938239 9.403746 7.727725 6.302813 31 C 8.919026 9.261869 10.705480 9.041728 7.719918 32 H 1.093368 2.820440 2.635097 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863234 4.224681 3.072409 35 H 2.167554 4.191488 3.541532 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447505 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713652 3.780720 3.754848 39 H 3.754690 3.880220 2.130412 3.633864 4.938891 40 H 5.160675 5.067999 3.424297 5.641545 6.474507 41 H 5.625712 5.706005 3.422495 5.392213 7.024276 42 H 4.987962 2.864162 3.752795 6.272079 5.569138 43 H 4.950313 5.421732 7.181570 5.813780 3.495954 44 H 6.467524 4.458264 4.880728 7.254566 7.021148 45 H 6.338548 6.920705 8.607355 6.861636 4.845954 46 H 4.582938 5.062937 6.147807 4.727811 3.726466 47 H 8.289243 8.742355 10.415584 8.629902 6.866055 48 H 7.054464 7.380010 8.513173 7.064692 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796717 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512278 4.146538 6.839062 4.231702 4.779630 22 C 6.655571 7.280653 1.367525 8.010994 8.550833 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769792 1.475712 9.254077 9.142632 25 C 4.684467 4.172287 7.311646 5.295927 4.835149 26 C 9.124129 9.134327 2.510017 10.489403 10.501572 27 C 8.073742 7.529224 2.484027 9.380210 8.907348 28 C 10.313420 10.123088 3.780479 11.671385 11.503197 29 C 9.392531 8.694761 3.763652 10.680777 10.061232 30 C 10.435008 9.928205 4.269688 11.759727 11.305438 31 C 11.782743 11.147583 5.704849 13.092444 12.514351 32 H 2.751606 3.851138 4.310072 3.981716 4.821364 33 H 4.138241 4.472318 3.619744 5.461278 5.724283 34 H 2.923682 4.160077 4.698840 4.202639 5.157657 35 H 4.564352 3.834105 4.110074 5.586231 4.990224 36 H 3.375656 3.006520 5.356524 4.162627 3.855307 37 H 4.557288 4.631803 4.321661 5.525751 5.585542 38 H 3.997462 2.872345 4.913089 5.045457 4.186705 39 H 3.350802 1.082976 6.587390 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413514 4.633181 7.090592 4.060030 5.146658 43 H 7.572861 8.317722 2.212360 8.918022 9.575066 44 H 5.568940 4.711321 8.037559 6.063937 5.265381 45 H 9.262043 9.535400 2.740323 10.627927 10.875488 46 H 7.296794 6.558426 2.673268 8.561098 7.928194 47 H 11.252778 11.158093 4.654791 12.618398 12.535917 48 H 9.717864 8.765481 4.630822 10.952264 10.099638 21 22 23 24 25 21 C 0.000000 22 C 6.887886 0.000000 23 C 4.793412 8.844295 0.000000 24 C 7.843009 2.537890 9.783418 0.000000 25 C 2.091290 7.716084 5.337624 8.015727 0.000000 26 C 8.968713 3.031561 11.090655 1.400533 9.218999 27 C 7.911871 3.763486 9.721618 1.400282 7.722776 28 C 9.999167 4.411652 12.189204 2.421700 10.038003 29 C 9.059660 4.946475 10.951969 2.422021 8.678029 30 C 10.041080 5.207924 12.127718 2.794161 9.793652 31 C 11.273078 6.619128 13.399415 4.229344 10.874235 32 H 4.832728 4.221098 4.846601 5.693979 5.970466 33 H 3.238948 3.841594 6.110543 4.617473 3.884539 34 H 2.644527 4.519296 5.146416 5.957399 4.136241 35 H 6.343433 4.880624 5.735277 4.918605 6.513559 36 H 6.019884 5.791767 4.337518 6.413354 6.495722 37 H 6.910559 4.657000 5.955659 5.393447 7.551915 38 H 3.704653 5.656263 5.087351 5.588744 3.184478 39 H 4.595832 7.261608 3.369155 7.389787 4.182825 40 H 4.722238 8.516208 2.161390 9.973713 6.026521 41 H 5.584038 9.420638 2.144255 9.811982 5.308931 42 H 1.080325 6.935653 4.875517 8.213653 3.150650 43 H 7.626911 1.079885 9.814548 2.942672 8.520674 44 H 3.135550 8.553163 5.900948 8.605783 1.080411 45 H 9.184410 2.744558 11.344309 2.162202 9.659465 46 H 7.222057 4.025517 8.807345 2.146585 6.913804 47 H 10.899322 5.074801 13.184723 3.404352 11.000564 48 H 9.327017 5.884768 11.093224 3.404991 8.707446 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149359 8.073739 7.527827 8.391052 33 H 5.757615 4.828363 6.832262 6.066965 6.965580 34 H 7.023573 6.362648 8.230843 7.672742 8.517490 35 H 6.212394 4.762351 7.163769 5.942917 7.048851 36 H 7.669813 6.423112 8.738890 7.661795 8.736562 37 H 6.492470 5.654703 7.606925 6.901329 7.786412 38 H 6.948235 5.177871 7.789917 6.254228 7.489510 39 H 8.782826 6.971206 9.663835 8.044078 9.336605 40 H 11.151024 10.207413 12.381738 11.535238 12.558776 41 H 11.193726 9.449262 12.122592 10.524524 11.819426 42 H 9.271024 8.448526 10.383663 9.653927 10.558274 43 H 2.929458 4.299328 4.257882 5.300026 5.282871 44 H 9.812810 8.162289 10.524534 8.998438 10.153311 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279967 3.311363 0.000000 34 H 9.881795 2.593475 1.778241 0.000000 35 H 8.298198 3.058453 4.283876 4.731156 0.000000 36 H 10.024266 2.492571 4.743947 4.530549 1.775879 37 H 9.105310 2.474347 4.898132 4.856639 1.774418 38 H 8.656526 4.034875 2.572726 3.479122 3.481585 39 H 10.487013 4.307078 4.508511 4.617225 3.520241 40 H 13.918207 4.511740 6.141408 4.678046 6.461724 41 H 12.964781 5.797375 6.571421 6.157461 5.546201 42 H 11.838509 4.756458 3.632035 2.540596 6.742329 43 H 6.622782 5.156423 4.671947 5.293541 5.938726 44 H 11.138723 6.907505 4.774811 5.187908 7.120414 45 H 4.583628 6.828185 6.012256 7.076451 6.644638 46 H 4.597344 5.589882 4.283366 5.827672 3.960828 47 H 2.675813 8.947568 7.746819 9.088857 8.163829 48 H 2.675813 8.060007 6.517724 8.175798 6.188247 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815739 0.000000 39 H 3.152700 4.691589 2.393515 0.000000 40 H 4.970406 6.179281 6.022935 4.948349 0.000000 41 H 4.520323 6.286947 4.733640 2.493934 4.298068 42 H 6.245945 7.042932 4.522036 5.253964 4.318941 43 H 6.830343 5.623608 6.644750 8.319436 9.355963 44 H 7.183448 8.308051 3.708320 4.557409 6.825455 45 H 7.949691 6.655101 7.500166 9.294539 11.201781 46 H 5.631677 5.100320 4.219301 5.944355 9.440608 47 H 9.706797 8.492857 8.836180 10.724670 13.291491 48 H 7.932240 7.349070 6.309632 8.009344 11.864008 41 42 43 44 45 41 H 0.000000 42 H 6.041791 0.000000 43 H 10.463842 7.606713 0.000000 44 H 5.539512 4.166574 9.360738 0.000000 45 H 11.637236 9.364822 2.295266 10.335006 0.000000 46 H 8.426138 7.827968 4.765971 7.323236 4.294927 47 H 13.175608 11.237216 4.714649 11.497353 2.454826 48 H 10.460092 10.014856 6.315955 8.904644 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240941638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819774463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3061 377. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000003456 -0.000002331 2 9 0.000000375 -0.000002261 -0.000000394 3 9 -0.000000348 0.000002011 0.000000465 4 8 -0.000000282 0.000001678 0.000000632 5 7 0.000000239 -0.000000960 0.000003253 6 7 0.000000044 -0.000000378 -0.000001626 7 7 -0.000000090 0.000000462 0.000004185 8 7 0.000000241 -0.000000730 0.000005645 9 7 -0.000000311 0.000001966 -0.000000582 10 6 -0.000000052 0.000000187 0.000000200 11 6 0.000000036 -0.000000398 -0.000001765 12 6 0.000000248 -0.000001289 0.000001514 13 6 -0.000000142 0.000000663 0.000000209 14 6 -0.000000272 0.000001156 -0.000003083 15 6 0.000000131 -0.000001276 -0.000001824 16 6 0.000000113 -0.000000552 -0.000000059 17 6 -0.000000358 0.000002391 0.000000652 18 6 0.000000245 -0.000001548 -0.000001776 19 6 0.000000069 -0.000000152 0.000000062 20 6 -0.000000491 0.000002873 0.000000661 21 6 0.000000492 -0.000001653 0.000004185 22 6 0.000000530 -0.000003255 -0.000002168 23 6 -0.000000283 0.000001587 0.000000373 24 6 0.000000103 -0.000000798 -0.000001554 25 6 -0.000000003 0.000000682 0.000005593 26 6 0.000000293 -0.000001789 -0.000002038 27 6 -0.000000154 0.000000926 -0.000000843 28 6 0.000000160 -0.000001059 -0.000001866 29 6 -0.000000231 0.000001612 -0.000000505 30 6 -0.000000068 0.000000650 -0.000001069 31 6 -0.000000429 0.000001255 -0.000000682 32 1 0.000000214 -0.000001395 -0.000002171 33 1 0.000000293 -0.000001494 0.000001622 34 1 0.000000472 -0.000002555 0.000001069 35 1 -0.000000434 0.000002170 -0.000002728 36 1 -0.000000361 0.000001744 -0.000003050 37 1 -0.000000214 0.000000699 -0.000004445 38 1 -0.000000279 0.000001792 0.000001895 39 1 -0.000000573 0.000003382 0.000000793 40 1 0.000000189 -0.000001161 -0.000000189 41 1 -0.000000718 0.000004220 0.000000936 42 1 0.000000580 -0.000002842 0.000003756 43 1 0.000000721 -0.000004368 -0.000002325 44 1 -0.000000154 0.000001634 0.000006570 45 1 0.000000478 -0.000003116 -0.000002614 46 1 -0.000000305 0.000001665 -0.000000452 47 1 0.000000262 -0.000001859 -0.000002154 48 1 -0.000000521 0.000002939 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000041 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -2.36D-11 DEPred=-5.87D-12 R= 4.03D+00 Trust test= 4.03D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.77089485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35576 0.00000 0.00000 -0.00001 -0.00001 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00001 0.00001 -1.02794 D11 1.05841 0.00000 0.00000 0.00001 0.00001 1.05842 D12 3.12153 0.00000 0.00000 0.00001 0.00001 3.12154 D13 1.97337 0.00000 0.00000 0.00001 0.00001 1.97338 D14 -2.22346 0.00000 0.00000 0.00001 0.00001 -2.22345 D15 -0.16033 0.00000 0.00000 0.00001 0.00001 -0.16032 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25051 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99199 0.00000 0.00000 0.00001 0.00001 -2.99199 D34 -0.82030 0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93665 0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06358 0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96994 -0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16520 -0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93001 0.00000 0.00000 0.00001 0.00001 1.93002 D64 -1.22226 0.00000 0.00000 0.00001 0.00001 -1.22225 D65 -2.17095 0.00000 0.00000 0.00001 0.00001 -2.17094 D66 0.95997 0.00000 0.00000 0.00001 0.00001 0.95998 D67 -0.10474 0.00000 0.00000 0.00001 0.00001 -0.10473 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02619 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12333 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92628 0.00000 0.00000 0.00005 0.00005 -2.92623 D90 0.21694 0.00000 0.00000 0.00005 0.00005 0.21699 D91 0.22999 0.00000 0.00000 0.00005 0.00005 0.23004 D92 -2.90998 0.00000 0.00000 0.00005 0.00005 -2.90993 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.296191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701285 2.596200 2 9 0 -3.549676 -0.999921 1.766505 3 9 0 -6.991861 -0.956900 -1.398988 4 8 0 -0.814833 0.236495 -1.265630 5 7 0 -2.119222 2.019142 0.700658 6 7 0 1.555781 -1.052668 0.249859 7 7 0 -1.848954 2.725758 -0.421624 8 7 0 -3.658788 3.572169 0.623441 9 7 0 8.633190 0.990284 -1.670471 10 6 0 -1.514158 -0.222362 -0.134570 11 6 0 -0.878713 -1.580835 0.288854 12 6 0 -1.367221 0.817534 1.004035 13 6 0 -2.998766 -0.433033 -0.467691 14 6 0 -0.818969 -2.561871 -0.886499 15 6 0 0.489511 -1.408371 0.897830 16 6 0 -3.943040 -0.806149 0.487332 17 6 0 -3.470922 -0.247461 -1.767011 18 6 0 2.659042 -0.984257 1.074823 19 6 0 -5.286132 -0.988473 0.208149 20 6 0 -4.810080 -0.419772 -2.100271 21 6 0 -3.203817 2.529787 1.300484 22 6 0 2.417614 -1.300364 2.383223 23 6 0 -5.695395 -0.787375 -1.100656 24 6 0 3.954094 -0.573980 0.498423 25 6 0 -2.799285 3.644586 -0.422036 26 6 0 5.152291 -0.726680 1.207295 27 6 0 3.990525 -0.016912 -0.785765 28 6 0 6.357727 -0.323991 0.655541 29 6 0 5.190561 0.387280 -1.349093 30 6 0 6.379781 0.236110 -0.627246 31 6 0 7.625983 0.652915 -1.204311 32 1 0 -1.530192 -1.997605 1.061726 33 1 0 -0.313076 1.081629 1.107564 34 1 0 -1.735267 0.429407 1.952618 35 1 0 -0.160361 -2.178914 -1.666795 36 1 0 -1.815131 -2.714676 -1.308407 37 1 0 -0.436409 -3.527077 -0.546610 38 1 0 -1.012758 1.183290 -1.366108 39 1 0 -2.758129 0.033397 -2.532441 40 1 0 -5.983028 -1.274974 0.985279 41 1 0 -5.163984 -0.273282 -3.113400 42 1 0 -3.613169 2.120692 2.212719 43 1 0 3.102535 -1.307189 3.218082 44 1 0 -2.866903 4.390539 -1.200669 45 1 0 5.152805 -1.174388 2.194806 46 1 0 3.064236 0.097323 -1.336061 47 1 0 7.280737 -0.447014 1.210421 48 1 0 5.210214 0.820259 -2.342744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755388 4.676627 0.000000 4 O 4.599886 4.266373 6.292667 0.000000 5 N 5.073765 3.506703 6.083415 2.957287 0.000000 6 N 2.560114 5.326227 8.705749 3.094909 4.810913 7 N 5.960653 4.643387 6.400523 2.824567 1.353465 8 N 7.159273 4.714076 5.975957 4.773195 2.188177 9 N 9.348024 12.813896 15.748252 9.486687 11.058714 10 C 3.851069 2.891715 5.669526 1.406735 2.467396 11 C 2.834480 3.107243 6.372494 2.392318 3.829918 12 C 3.663085 2.940682 6.368650 2.407098 1.449622 13 C 5.014815 2.369915 4.133590 2.419615 2.855134 14 C 3.920854 4.115201 6.398685 2.823935 5.019502 15 C 1.745041 4.151682 7.839014 3.014541 4.311868 16 C 5.234254 1.352246 3.588348 3.734388 3.369582 17 C 6.251329 3.613604 3.610506 2.745980 3.613027 18 C 2.534341 6.247148 9.962952 4.362999 5.656166 19 C 6.542589 2.333214 2.343799 4.864678 4.395183 20 C 7.400048 4.108181 2.353821 4.133922 4.586307 21 C 5.942910 3.577098 5.813210 4.189435 1.340483 22 C 1.715558 6.006593 10.146985 5.111240 5.867966 23 C 7.497705 3.587464 1.341106 4.989530 4.889813 24 C 3.981608 7.622075 11.115787 5.148923 6.606841 25 C 7.097850 5.188857 6.301254 4.032962 2.089257 26 C 4.705625 8.724196 12.422807 6.530668 7.789167 27 C 4.968937 8.020911 11.039584 4.835902 6.609385 28 C 6.079611 9.992385 13.521581 7.446519 8.794940 29 C 6.287197 9.382059 12.256456 6.007867 7.765139 30 C 6.759432 10.288437 13.446920 7.222880 8.784963 31 C 8.190467 11.681309 14.707507 8.451304 10.023199 32 H 2.775269 2.360171 6.080133 3.304471 4.075730 33 H 3.334523 3.904182 7.419203 2.568669 2.075251 34 H 3.346109 2.317260 6.386461 3.352840 2.059632 35 H 4.387966 4.966390 6.945101 2.534456 5.202465 36 H 4.787564 3.924808 5.467771 3.116381 5.151489 37 H 3.827514 4.629196 7.092694 3.850281 5.928581 38 H 5.212939 4.584281 6.350683 0.972467 2.488862 39 H 6.458477 4.491684 4.493316 2.328618 3.847637 40 H 6.948998 2.570442 2.608379 5.836212 5.085391 41 H 8.352867 5.191095 2.597629 4.752814 5.391921 42 H 5.822996 3.152992 5.825080 4.845595 2.128032 43 H 2.452442 6.815673 11.105713 6.150805 6.683461 44 H 8.043896 6.190909 6.756457 4.633712 3.130111 45 H 4.439285 8.714761 12.667106 7.041158 8.081676 46 H 4.898201 7.387401 10.111401 3.882204 5.891507 47 H 6.780242 10.858765 14.518128 8.493307 9.731445 48 H 7.108245 9.845540 12.366875 6.148345 8.026222 6 7 8 9 10 6 N 0.000000 7 N 5.130264 0.000000 8 N 6.980001 2.254789 0.000000 9 N 7.612557 10.697982 12.767963 0.000000 10 C 3.203392 2.980922 4.424080 10.334320 0.000000 11 C 2.491434 4.471340 5.864658 10.046188 1.558373 12 C 3.551110 2.430203 3.603352 10.353311 1.548998 13 C 4.652174 3.361866 4.203313 11.780275 1.536037 14 C 3.034541 5.407032 6.926106 10.127967 2.553819 15 C 1.297429 4.929543 6.487639 8.869567 2.546990 16 C 5.509464 4.205444 4.389646 12.885838 2.574302 17 C 5.475753 3.644293 4.509892 12.167615 2.548415 18 C 1.379286 6.027071 7.802547 6.864830 4.411203 19 C 6.842342 5.099639 4.860059 14.184224 3.864217 20 C 6.815266 4.634704 4.967865 13.523848 3.842662 21 C 6.049097 2.199935 1.323611 12.300868 3.533927 22 C 2.314164 6.502340 7.985053 7.766137 4.791681 23 C 7.380638 5.253408 5.111350 14.449674 4.328429 24 C 2.458217 6.738703 8.669611 5.389337 5.515986 25 C 6.440671 1.321883 1.355364 11.802770 4.085030 26 C 3.736018 7.974342 9.821207 4.831787 6.818833 27 C 2.841352 6.461760 8.566175 4.832338 5.546873 28 C 4.873831 8.821046 10.747635 3.509327 7.912090 29 C 4.223946 7.475523 9.609651 3.509784 6.841052 30 C 5.069638 8.599575 10.652060 2.595178 7.922575 31 C 6.470778 9.730555 11.798677 1.159995 9.244060 32 H 3.327952 4.961057 5.978746 10.940141 2.140764 33 H 2.963699 2.720385 4.198923 9.368110 2.164691 34 H 3.990856 3.305023 3.917091 10.997556 2.197736 35 H 2.808405 5.334566 7.110495 9.347212 2.829943 36 H 4.068601 5.512335 6.830485 11.091673 2.771301 37 H 3.275039 6.411618 7.883657 10.194470 3.500352 38 H 3.769383 1.992606 4.082466 9.652678 1.934928 39 H 5.246956 3.539909 4.826353 11.463890 2.713423 40 H 7.577856 5.922482 5.387747 15.027249 4.725764 41 H 7.554747 5.218172 5.569299 13.929847 4.711396 42 H 6.375036 3.227743 2.152829 12.896910 3.924985 43 H 3.356721 7.350466 8.732456 7.730749 5.807838 44 H 7.161890 2.101101 2.150393 12.001441 4.923955 45 H 4.090992 8.430982 10.131296 5.633760 7.126061 46 H 2.472460 5.646619 7.817497 5.649996 4.744204 47 H 5.836489 9.802107 11.669258 3.492061 8.899980 48 H 4.856369 7.559992 9.748357 3.492510 7.154038 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526743 2.528207 0.000000 14 C 1.532140 3.910892 3.075527 0.000000 15 C 1.507526 2.900584 3.870918 2.495299 0.000000 16 C 3.166959 3.088392 1.393893 3.837941 4.492070 17 C 3.567073 3.638470 1.394848 3.628312 4.912649 18 C 3.672787 4.411605 5.890160 4.293275 2.217670 19 C 4.447780 4.387820 2.448943 4.861006 5.831812 20 C 4.744642 4.798012 2.438515 4.689434 6.168598 21 C 4.829773 2.528393 3.456412 6.032857 5.414045 22 C 3.915460 4.551113 6.182002 4.770530 2.436316 23 C 5.075503 5.073317 2.792492 5.193672 6.529368 24 C 4.941022 5.523437 7.021075 5.352742 3.585954 25 C 5.612395 3.475155 4.082750 6.531270 6.171758 26 C 6.160043 6.702981 8.326555 6.588463 4.722497 27 C 5.225910 5.710090 7.008887 5.442260 4.126469 28 C 7.353923 7.816607 9.424303 7.674044 5.972481 29 C 6.587294 6.980461 8.277370 6.710137 5.511161 30 C 7.538319 7.938210 9.403741 7.727736 6.302812 31 C 8.919027 9.261837 10.705474 9.041740 7.719918 32 H 1.093368 2.820442 2.635093 2.149376 2.110274 33 H 2.842349 1.091645 3.462450 4.184174 2.624545 34 H 2.746428 1.088995 2.863237 4.224681 3.072400 35 H 2.167554 4.191485 3.541538 1.090542 2.755608 36 H 2.171109 4.245529 2.704383 1.092563 3.447505 37 H 2.163675 4.706013 4.018085 1.092474 2.726289 38 H 3.224477 2.424253 2.713647 3.780716 3.754855 39 H 3.754684 3.880227 2.130412 3.633852 4.938889 40 H 5.160677 5.067999 3.424297 5.641556 6.474504 41 H 5.625706 5.706011 3.422495 5.392206 7.024273 42 H 4.987966 2.864161 3.752812 6.272089 5.569129 43 H 4.950313 5.421731 7.181569 5.813777 3.495955 44 H 6.467525 4.458265 4.880726 7.254567 7.021151 45 H 6.338538 6.920725 8.607357 6.861606 4.845947 46 H 4.582948 5.062862 6.147791 4.727864 3.726472 47 H 8.289237 8.742360 10.415585 8.629885 6.866051 48 H 7.054473 7.379945 8.513160 7.064736 6.144358 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630562 6.796716 0.000000 19 C 1.383865 2.783045 7.992305 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512283 4.146561 6.839045 4.231712 4.779656 22 C 6.655567 7.280653 1.367525 8.010988 8.550832 23 C 2.364911 2.384075 8.635281 1.385967 1.384972 24 C 7.900553 7.769792 1.475711 9.254072 9.142632 25 C 4.684459 4.172299 7.311642 5.295921 4.835160 26 C 9.124127 9.134328 2.510017 10.489400 10.501572 27 C 8.073730 7.529222 2.484027 9.380200 8.907349 28 C 10.313416 10.123090 3.780478 11.671382 11.503198 29 C 9.392518 8.694760 3.763651 10.680768 10.061234 30 C 10.434999 9.928205 4.269687 11.759720 11.305439 31 C 11.782733 11.147583 5.704848 13.092438 12.514354 32 H 2.751606 3.851129 4.310072 3.981712 4.821354 33 H 4.138240 4.472321 3.619729 5.461279 5.724287 34 H 2.923683 4.160082 4.698821 4.202642 5.157663 35 H 4.564362 3.834106 4.110074 5.586241 4.990227 36 H 3.375670 3.006511 5.356525 4.162639 3.855301 37 H 4.557296 4.631796 4.321665 5.525757 5.585535 38 H 3.997457 2.872342 4.913097 5.045451 4.186700 39 H 3.350802 1.082976 6.587390 3.865986 2.145375 40 H 2.151581 3.865431 8.647422 1.082440 3.409955 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413528 4.633209 7.090567 4.060051 5.146692 43 H 7.572857 8.317723 2.212359 8.918016 9.575065 44 H 5.568929 4.711329 8.037559 6.063927 5.265388 45 H 9.262044 9.535400 2.740322 10.627924 10.875486 46 H 7.296776 6.558421 2.673268 8.561086 7.928193 47 H 11.252777 11.158095 4.654791 12.618396 12.535919 48 H 9.717848 8.765479 4.630822 10.952253 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887878 0.000000 23 C 4.793432 8.844291 0.000000 24 C 7.842981 2.537889 9.783416 0.000000 25 C 2.091290 7.716090 5.337626 8.015714 0.000000 26 C 8.968712 3.031563 11.090654 1.400533 9.219015 27 C 7.911805 3.763480 9.721615 1.400282 7.722718 28 C 9.999156 4.411653 12.189204 2.421700 10.038010 29 C 9.059590 4.946470 10.951967 2.422021 8.677967 30 C 10.041037 5.207921 12.127716 2.794160 9.793624 31 C 11.273030 6.619125 13.399414 4.229343 10.874202 32 H 4.832732 4.221098 4.846593 5.693980 5.970466 33 H 3.238945 3.841597 6.110546 4.617448 3.884541 34 H 2.644525 4.519286 5.146421 5.957373 4.136241 35 H 6.343440 4.880620 5.735285 4.918610 6.513562 36 H 6.019895 5.791765 4.337521 6.413359 6.495723 37 H 6.910564 4.656997 5.955658 5.393458 7.551917 38 H 3.704660 5.656278 5.087345 5.588746 3.184482 39 H 4.595858 7.261611 3.369155 7.389789 4.182845 40 H 4.722242 8.516201 2.161390 9.973706 6.026510 41 H 5.584068 9.420637 2.144255 9.811984 5.308948 42 H 1.080325 6.935635 4.875548 8.213619 3.150650 43 H 7.626902 1.079885 9.814544 2.942669 8.520681 44 H 3.135550 8.553174 5.900946 8.605774 1.080411 45 H 9.184435 2.744565 11.344306 2.162201 9.659508 46 H 7.221962 4.025510 8.807340 2.146585 6.913711 47 H 10.899326 5.074804 13.184722 3.404352 11.000588 48 H 9.326923 5.884761 11.093221 3.404991 8.707354 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453949 2.454140 1.435184 32 H 6.803823 6.149364 8.073737 7.527831 8.391053 33 H 5.757618 4.828298 6.832254 6.066902 6.965543 34 H 7.023567 6.362596 8.230830 7.672690 8.517456 35 H 6.212379 4.762386 7.163760 5.942950 7.048862 36 H 7.669801 6.423140 8.738882 7.661822 8.736572 37 H 6.492454 5.654750 7.606918 6.901374 7.786431 38 H 6.948253 5.177848 7.789929 6.254205 7.489505 39 H 8.782829 6.971208 9.663839 8.044080 9.336609 40 H 11.151020 10.207402 12.381733 11.535227 12.558768 41 H 11.193726 9.449267 12.122595 10.524530 11.819431 42 H 9.271013 8.448456 10.383643 9.653853 10.558224 43 H 2.929463 4.299318 4.257884 5.300016 5.282865 44 H 9.812833 8.162235 10.524547 8.998380 10.153288 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279928 3.311368 0.000000 34 H 9.881759 2.593478 1.778241 0.000000 35 H 8.298211 3.058453 4.283869 4.731154 0.000000 36 H 10.024278 2.492571 4.743945 4.530553 1.775879 37 H 9.105332 2.474347 4.898130 4.856638 1.774418 38 H 8.656519 4.034875 2.572730 3.479124 3.481582 39 H 10.487017 4.307068 4.508515 4.617231 3.520236 40 H 13.918198 4.511739 6.141408 4.678048 6.461737 41 H 12.964788 5.797363 6.571426 6.157468 5.546201 42 H 11.838454 4.756463 3.632029 2.540593 6.742338 43 H 6.622776 5.156423 4.671952 5.293533 5.938722 44 H 11.138694 6.907504 4.774814 5.187908 7.120418 45 H 4.583628 6.828177 6.012284 7.076464 6.644604 46 H 4.597345 5.589890 4.283269 5.827600 3.960892 47 H 2.675812 8.947564 7.746826 9.088855 8.163809 48 H 2.675813 8.060014 6.517642 8.175732 6.188297 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980109 4.815736 0.000000 39 H 3.152682 4.691576 2.393514 0.000000 40 H 4.970422 6.179291 6.022929 4.948348 0.000000 41 H 4.520312 6.286936 4.733637 2.493933 4.298068 42 H 6.245962 7.042939 4.522042 5.253992 4.318957 43 H 6.830341 5.623605 6.644766 8.319439 9.355955 44 H 7.183446 8.308052 3.708324 4.557426 6.825440 45 H 7.949661 6.655059 7.500194 9.294540 11.201779 46 H 5.631725 5.100394 4.219254 5.944354 9.440593 47 H 9.706781 8.492837 8.836201 10.724674 13.291488 48 H 7.932281 7.349134 6.309594 8.009346 11.863995 41 42 43 44 45 41 H 0.000000 42 H 6.041828 0.000000 43 H 10.463841 7.606694 0.000000 44 H 5.539526 4.166574 9.360750 0.000000 45 H 11.637232 9.364836 2.295286 10.335055 0.000000 46 H 8.426143 7.827873 4.765957 7.323144 4.294926 47 H 13.175610 11.237210 4.714655 11.497385 2.454828 48 H 10.460102 10.014761 6.315942 8.904552 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478158 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627177 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9245460901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8824293777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2801 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1330 231. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000003588 -0.000002373 2 9 0.000000362 -0.000002275 -0.000000357 3 9 -0.000000441 0.000002018 0.000000420 4 8 -0.000000427 0.000001786 0.000000495 5 7 -0.000000009 -0.000000842 0.000003295 6 7 -0.000000038 -0.000000578 -0.000001504 7 7 0.000000151 0.000000558 0.000003900 8 7 0.000000173 -0.000001017 0.000005525 9 7 -0.000000456 0.000001868 -0.000000539 10 6 -0.000000026 0.000000157 0.000000333 11 6 0.000000070 -0.000000345 -0.000001736 12 6 0.000000263 -0.000001360 0.000001317 13 6 -0.000000119 0.000000701 0.000000197 14 6 -0.000000273 0.000001109 -0.000003115 15 6 0.000000248 -0.000001098 -0.000001860 16 6 0.000000287 -0.000000525 0.000000031 17 6 -0.000000478 0.000002459 0.000000502 18 6 0.000000267 -0.000001408 -0.000001721 19 6 -0.000000223 -0.000000158 -0.000000152 20 6 -0.000000439 0.000002856 0.000000658 21 6 0.000000460 -0.000001571 0.000004329 22 6 0.000000564 -0.000003251 -0.000002166 23 6 -0.000000080 0.000001554 0.000000565 24 6 0.000000105 -0.000000882 -0.000001572 25 6 0.000000133 0.000000628 0.000005841 26 6 0.000000292 -0.000001683 -0.000002085 27 6 -0.000000194 0.000000885 -0.000000873 28 6 0.000000003 -0.000001107 -0.000001764 29 6 -0.000000227 0.000001528 -0.000000467 30 6 -0.000000096 0.000000633 -0.000001118 31 6 -0.000000119 0.000001445 -0.000000788 32 1 0.000000234 -0.000001450 -0.000002120 33 1 0.000000302 -0.000001461 0.000001602 34 1 0.000000435 -0.000002552 0.000001080 35 1 -0.000000456 0.000002167 -0.000002679 36 1 -0.000000389 0.000001732 -0.000003060 37 1 -0.000000213 0.000000688 -0.000004457 38 1 -0.000000212 0.000001824 0.000001942 39 1 -0.000000518 0.000003412 0.000000825 40 1 0.000000249 -0.000001175 -0.000000163 41 1 -0.000000728 0.000004231 0.000000961 42 1 0.000000510 -0.000002815 0.000003769 43 1 0.000000724 -0.000004372 -0.000002328 44 1 -0.000000154 0.000001618 0.000006577 45 1 0.000000477 -0.000003051 -0.000002555 46 1 -0.000000286 0.000001620 -0.000000467 47 1 0.000000282 -0.000001812 -0.000002115 48 1 -0.000000511 0.000002898 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006577 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000060 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 3.91D-11 DEPred=-2.30D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-8.31717861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987524D-03 Quartic linear search produced a step of -0.83139. Iteration 1 RMS(Cart)= 0.00003149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 0.00000 2.11332 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 0.00000 -0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00001 0.00000 0.00001 -2.84318 D6 -0.75744 0.00000 0.00001 0.00000 0.00001 -0.75743 D7 1.35575 -0.00000 0.00001 0.00000 0.00001 1.35576 D8 3.03744 0.00000 -0.00000 0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00001 0.00000 -0.00001 -1.02795 D11 1.05842 -0.00000 -0.00001 0.00000 -0.00001 1.05841 D12 3.12154 -0.00000 -0.00001 0.00000 -0.00001 3.12154 D13 1.97338 -0.00000 -0.00001 0.00000 -0.00001 1.97337 D14 -2.22345 -0.00000 -0.00001 0.00000 -0.00001 -2.22346 D15 -0.16032 -0.00000 -0.00001 0.00000 -0.00001 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00001 0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 -0.00001 0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 -0.00001 0.00000 -0.00000 -2.98702 D33 -2.99199 -0.00000 -0.00001 0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00001 0.00000 -0.00000 -0.82030 D35 1.22536 -0.00000 -0.00001 0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 -0.00001 0.00000 -0.00000 1.17485 D37 -2.93665 0.00000 -0.00001 0.00000 -0.00000 -2.93665 D38 -0.89099 -0.00000 -0.00001 0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20380 D48 -3.07155 0.00000 -0.00000 0.00000 -0.00000 -3.07155 D49 0.06359 0.00000 -0.00001 -0.00000 -0.00001 0.06358 D50 1.14877 -0.00000 -0.00001 0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00001 -0.00000 -0.00001 -1.99928 D52 -0.96993 -0.00000 -0.00001 -0.00000 -0.00001 -0.96993 D53 2.16521 -0.00000 -0.00001 -0.00000 -0.00001 2.16520 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93002 -0.00000 -0.00001 0.00000 -0.00001 1.93001 D64 -1.22225 -0.00000 -0.00001 0.00000 -0.00001 -1.22226 D65 -2.17094 -0.00000 -0.00001 0.00000 -0.00001 -2.17094 D66 0.95998 -0.00000 -0.00001 0.00000 -0.00001 0.95997 D67 -0.10473 -0.00000 -0.00001 0.00000 -0.00001 -0.10474 D68 3.02619 -0.00000 -0.00001 0.00000 -0.00001 3.02618 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12333 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92623 -0.00000 -0.00004 -0.00001 -0.00005 -2.92627 D90 0.21699 -0.00000 -0.00004 -0.00001 -0.00004 0.21695 D91 0.23004 -0.00000 -0.00004 -0.00001 -0.00005 0.22999 D92 -2.90993 -0.00000 -0.00004 -0.00001 -0.00005 -2.90998 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.196692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701279 2.596199 2 9 0 -3.549679 -0.999947 1.766498 3 9 0 -6.991858 -0.956895 -1.399002 4 8 0 -0.814833 0.236511 -1.265618 5 7 0 -2.119234 2.019140 0.700674 6 7 0 1.555785 -1.052665 0.249858 7 7 0 -1.848956 2.725766 -0.421599 8 7 0 -3.658809 3.572158 0.623450 9 7 0 8.633196 0.990259 -1.670488 10 6 0 -1.514160 -0.222356 -0.134563 11 6 0 -0.878710 -1.580830 0.288852 12 6 0 -1.367232 0.817533 1.004049 13 6 0 -2.998765 -0.433030 -0.467690 14 6 0 -0.818964 -2.561859 -0.886506 15 6 0 0.489514 -1.408365 0.897830 16 6 0 -3.943040 -0.806160 0.487326 17 6 0 -3.470920 -0.247441 -1.767008 18 6 0 2.659046 -0.984254 1.074822 19 6 0 -5.286132 -0.988485 0.208138 20 6 0 -4.810076 -0.419752 -2.100274 21 6 0 -3.203839 2.529773 1.300491 22 6 0 2.417617 -1.300361 2.383223 23 6 0 -5.695392 -0.787371 -1.100665 24 6 0 3.954098 -0.573982 0.498419 25 6 0 -2.799293 3.644588 -0.422015 26 6 0 5.152289 -0.726633 1.207313 27 6 0 3.990536 -0.016969 -0.785791 28 6 0 6.357726 -0.323950 0.655555 29 6 0 5.190574 0.387217 -1.349122 30 6 0 6.379787 0.236095 -0.627255 31 6 0 7.625990 0.652895 -1.204324 32 1 0 -1.530186 -1.997607 1.061723 33 1 0 -0.313087 1.081631 1.107584 34 1 0 -1.735281 0.429398 1.952627 35 1 0 -0.160360 -2.178894 -1.666801 36 1 0 -1.815126 -2.714666 -1.308413 37 1 0 -0.436398 -3.527065 -0.546624 38 1 0 -1.012754 1.183308 -1.366086 39 1 0 -2.758127 0.033430 -2.532433 40 1 0 -5.983028 -1.274998 0.985263 41 1 0 -5.163980 -0.273248 -3.113401 42 1 0 -3.613200 2.120670 2.212718 43 1 0 3.102537 -1.307189 3.218082 44 1 0 -2.866906 4.390547 -1.200644 45 1 0 5.152799 -1.174294 2.194844 46 1 0 3.064253 0.097229 -1.336104 47 1 0 7.280731 -0.446935 1.210452 48 1 0 5.210231 0.820153 -2.342791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599880 4.266373 6.292666 0.000000 5 N 5.073761 3.506714 6.083410 2.957285 0.000000 6 N 2.560113 5.326231 8.705751 3.094911 4.810924 7 N 5.960644 4.643400 6.400527 2.824565 1.353465 8 N 7.159272 4.714087 5.975938 4.773187 2.188177 9 N 9.348026 12.813908 15.748251 9.486691 11.058742 10 C 3.851067 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107239 6.372497 2.392318 3.829919 12 C 3.663081 2.940687 6.368647 2.407097 1.449622 13 C 5.014816 2.369915 4.133590 2.419614 2.855133 14 C 3.920858 4.115192 6.398686 2.823937 5.019501 15 C 1.745041 4.151683 7.839017 3.014539 4.311871 16 C 5.234255 1.352246 3.588348 3.734388 3.369585 17 C 6.251331 3.613604 3.610506 2.745979 3.613018 18 C 2.534341 6.247153 9.962956 4.362999 5.656175 19 C 6.542593 2.333214 2.343800 4.864677 4.395184 20 C 7.400051 4.108181 2.353821 4.133921 4.586298 21 C 5.942911 3.577107 5.813192 4.189429 1.340483 22 C 1.715558 6.006598 10.146990 5.111237 5.867970 23 C 7.497710 3.587464 1.341106 4.989529 4.889808 24 C 3.981609 7.622083 11.115790 5.148925 6.606857 25 C 7.097844 5.188871 6.301250 4.032957 2.089257 26 C 4.705625 8.724199 12.422810 6.530665 7.789159 27 C 4.968940 8.020928 11.039587 4.835914 6.609434 28 C 6.079611 9.992389 13.521583 7.446517 8.794939 29 C 6.287199 9.382075 12.256458 6.007878 7.765187 30 C 6.759434 10.288448 13.446922 7.222885 8.784987 31 C 8.190469 11.681320 14.707508 8.451309 10.023225 32 H 2.775269 2.360166 6.080140 3.304471 4.075732 33 H 3.334515 3.904185 7.419201 2.568670 2.075251 34 H 3.346111 2.317264 6.386456 3.352840 2.059632 35 H 4.387970 4.966382 6.945097 2.534456 5.202463 36 H 4.787566 3.924794 5.467771 3.116386 5.151488 37 H 3.827519 4.629187 7.092699 3.850282 5.928581 38 H 5.212928 4.584286 6.350687 0.972467 2.488857 39 H 6.458478 4.491685 4.493316 2.328616 3.847624 40 H 6.949002 2.570441 2.608380 5.836211 5.085394 41 H 8.352871 5.191095 2.597629 4.752813 5.391909 42 H 5.823003 3.152998 5.825053 4.845589 2.128032 43 H 2.452442 6.815679 11.105718 6.150802 6.683465 44 H 8.043889 6.190923 6.756456 4.633707 3.130111 45 H 4.439284 8.714758 12.667110 7.041151 8.081648 46 H 4.898205 7.387424 10.111404 3.882226 5.891582 47 H 6.780241 10.858765 14.518130 8.493302 9.731431 48 H 7.108248 9.845560 12.366876 6.148361 8.026289 6 7 8 9 10 6 N 0.000000 7 N 5.130269 0.000000 8 N 6.980011 2.254789 0.000000 9 N 7.612557 10.698001 12.767997 0.000000 10 C 3.203397 2.980923 4.424075 10.334328 0.000000 11 C 2.491434 4.471341 5.864656 10.046187 1.558373 12 C 3.551122 2.430202 3.603352 10.353334 1.548998 13 C 4.652177 3.361871 4.203304 11.780280 1.536037 14 C 3.034538 5.407033 6.926099 10.127956 2.553819 15 C 1.297429 4.929541 6.487641 8.869566 2.546991 16 C 5.509467 4.205453 4.389645 12.885845 2.574302 17 C 5.475756 3.644290 4.509870 12.167615 2.548415 18 C 1.379286 6.027073 7.802558 6.864831 4.411207 19 C 6.842345 5.099648 4.860054 14.184229 3.864217 20 C 6.815269 4.634702 4.967839 13.523846 3.842662 21 C 6.049109 2.199935 1.323611 12.300903 3.533923 22 C 2.314163 6.502336 7.985061 7.766140 4.791681 23 C 7.380641 5.253411 5.111333 14.449675 4.328429 24 C 2.458217 6.738710 8.669629 5.389338 5.515991 25 C 6.440676 1.321883 1.355364 11.802795 4.085028 26 C 3.736022 7.974324 9.821199 4.831787 6.818832 27 C 2.841347 6.461803 8.566229 4.832337 5.546888 28 C 4.873834 8.821035 10.747635 3.509328 7.912091 29 C 4.223943 7.475566 9.609707 3.509784 6.841066 30 C 5.069638 8.599591 10.652088 2.595178 7.922583 31 C 6.470778 9.730573 11.798709 1.159995 9.244068 32 H 3.327951 4.961060 5.978745 10.940140 2.140765 33 H 2.963713 2.720382 4.198925 9.368138 2.164691 34 H 3.990871 3.305023 3.917092 10.997584 2.197736 35 H 2.808403 5.334565 7.110485 9.347201 2.829942 36 H 4.068599 5.512339 6.830477 11.091664 2.771302 37 H 3.275031 6.411618 7.883652 10.194451 3.500352 38 H 3.769383 1.992603 4.082458 9.652683 1.934929 39 H 5.246959 3.539899 4.826326 11.463887 2.713422 40 H 7.577859 5.922493 5.387747 15.027255 4.725764 41 H 7.554750 5.218167 5.569267 13.929843 4.711396 42 H 6.375051 3.227743 2.152829 12.896951 3.924980 43 H 3.356721 7.350462 8.732465 7.730755 5.807838 44 H 7.161893 2.101102 2.150392 12.001461 4.923954 45 H 4.090999 8.430944 10.131265 5.633760 7.126055 46 H 2.472450 5.646694 7.817579 5.649995 4.744228 47 H 5.836493 9.802082 11.669242 3.492063 8.899978 48 H 4.856363 7.560057 9.748436 3.492509 7.154057 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837935 4.492071 17 C 3.567078 3.638466 1.394848 3.628318 4.912652 18 C 3.672788 4.411616 5.890163 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.861002 5.831815 20 C 4.744646 4.798007 2.438514 4.689439 6.168601 21 C 4.829772 2.528393 3.456403 6.032852 5.414049 22 C 3.915460 4.551118 6.182004 4.770530 2.436317 23 C 5.075506 5.073313 2.792492 5.193672 6.529371 24 C 4.941022 5.523452 7.021079 5.352737 3.585954 25 C 5.612394 3.475155 4.082749 6.531267 6.171757 26 C 6.160047 6.702978 8.326556 6.588475 4.722500 27 C 5.225905 5.710131 7.008897 5.442233 4.126466 28 C 7.353926 7.816610 9.424304 7.674051 5.972484 29 C 6.587289 6.980501 8.277379 6.710112 5.511159 30 C 7.538319 7.938231 9.403746 7.727728 6.302813 31 C 8.919026 9.261860 10.705479 9.041731 7.719918 32 H 1.093368 2.820442 2.635097 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184176 2.624547 34 H 2.746430 1.088995 2.863234 4.224682 3.072408 35 H 2.167554 4.191486 3.541533 1.090542 2.755609 36 H 2.171109 4.245529 2.704382 1.092563 3.447505 37 H 2.163675 4.706014 4.018086 1.092474 2.726288 38 H 3.224477 2.424250 2.713651 3.780718 3.754850 39 H 3.754689 3.880220 2.130411 3.633862 4.938891 40 H 5.160676 5.067999 3.424296 5.641550 6.474506 41 H 5.625712 5.706005 3.422494 5.392214 7.024276 42 H 4.987965 2.864162 3.752799 6.272083 5.569137 43 H 4.950313 5.421736 7.181571 5.813778 3.495954 44 H 6.467524 4.458264 4.880727 7.254564 7.021149 45 H 6.338547 6.920706 8.607355 6.861633 4.845953 46 H 4.582939 5.062925 6.147805 4.727818 3.726467 47 H 8.289243 8.742353 10.415584 8.629901 6.866054 48 H 7.054465 7.379998 8.513172 7.064699 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796718 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512280 4.146541 6.839059 4.231704 4.779633 22 C 6.655571 7.280654 1.367525 8.010993 8.550834 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900559 7.769794 1.475712 9.254077 9.142634 25 C 4.684466 4.172287 7.311646 5.295926 4.835148 26 C 9.124129 9.134328 2.510017 10.489402 10.501573 27 C 8.073741 7.529226 2.484027 9.380209 8.907350 28 C 10.313419 10.123090 3.780479 11.671384 11.503199 29 C 9.392529 8.694763 3.763652 10.680776 10.061234 30 C 10.435006 9.928206 4.269688 11.759726 11.305440 31 C 11.782740 11.147584 5.704849 13.092443 12.514353 32 H 2.751607 3.851137 4.310072 3.981716 4.821362 33 H 4.138241 4.472318 3.619741 5.461278 5.724283 34 H 2.923682 4.160077 4.698837 4.202639 5.157657 35 H 4.564354 3.834106 4.110074 5.586234 4.990225 36 H 3.375661 3.006520 5.356524 4.162632 3.855309 37 H 4.557292 4.631803 4.321660 5.525755 5.585543 38 H 3.997461 2.872344 4.913092 5.045456 4.186703 39 H 3.350802 1.082976 6.587391 3.865986 2.145375 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839260 2.163305 8.902049 3.399868 1.083115 42 H 3.413518 4.633186 7.090587 4.060035 5.146664 43 H 7.572861 8.317724 2.212360 8.918022 9.575067 44 H 5.568938 4.711319 8.037560 6.063935 5.265379 45 H 9.262042 9.535401 2.740323 10.627926 10.875489 46 H 7.296791 6.558427 2.673268 8.561097 7.928196 47 H 11.252777 11.158094 4.654791 12.618397 12.535919 48 H 9.717862 8.765482 4.630822 10.952263 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887888 0.000000 23 C 4.793415 8.844295 0.000000 24 C 7.843002 2.537890 9.783418 0.000000 25 C 2.091290 7.716089 5.337623 8.015724 0.000000 26 C 8.968709 3.031560 11.090656 1.400533 9.218999 27 C 7.911859 3.763485 9.721619 1.400282 7.722766 28 C 9.999160 4.411651 12.189205 2.421700 10.038000 29 C 9.059645 4.946474 10.951970 2.422021 8.678016 30 C 10.041068 5.207923 12.127718 2.794161 9.793644 31 C 11.273064 6.619127 13.399415 4.229344 10.874224 32 H 4.832732 4.221098 4.846600 5.693979 5.970467 33 H 3.238947 3.841599 6.110543 4.617468 3.884539 34 H 2.644526 4.519297 5.146416 5.957393 4.136241 35 H 6.343433 4.880623 5.735280 4.918607 6.513556 36 H 6.019887 5.791765 4.337521 6.413355 6.495722 37 H 6.910561 4.656996 5.955662 5.393447 7.551915 38 H 3.704653 5.656269 5.087349 5.588746 3.184477 39 H 4.595835 7.261611 3.369155 7.389789 4.182825 40 H 4.722240 8.516206 2.161390 9.973711 6.026519 41 H 5.584042 9.420639 2.144255 9.811985 5.308931 42 H 1.080325 6.935653 4.875523 8.213646 3.150650 43 H 7.626914 1.079885 9.814548 2.942671 8.520681 44 H 3.135550 8.553170 5.900945 8.605781 1.080411 45 H 9.184410 2.744558 11.344309 2.162202 9.659470 46 H 7.222041 4.025517 8.807345 2.146585 6.913790 47 H 10.899317 5.074800 13.184723 3.404352 11.000563 48 H 9.326998 5.884767 11.093225 3.404991 8.707428 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803826 6.149359 8.073739 7.527827 8.391052 33 H 5.757612 4.828350 6.832257 6.066952 6.965570 34 H 7.023570 6.362638 8.230838 7.672731 8.517482 35 H 6.212394 4.762357 7.163770 5.942923 7.048855 36 H 7.669813 6.423116 8.738890 7.661799 8.736565 37 H 6.492468 5.654709 7.606924 6.901335 7.786415 38 H 6.948239 5.177869 7.789919 6.254225 7.489509 39 H 8.782829 6.971209 9.663837 8.044081 9.336608 40 H 11.151022 10.207412 12.381736 11.535237 12.558774 41 H 11.193728 9.449265 12.122595 10.524527 11.819429 42 H 9.271018 8.448513 10.383655 9.653911 10.558260 43 H 2.929457 4.299327 4.257881 5.300025 5.282869 44 H 9.812812 8.162280 10.524533 8.998426 10.153304 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279956 3.311365 0.000000 34 H 9.881786 2.593478 1.778241 0.000000 35 H 8.298202 3.058453 4.283873 4.731155 0.000000 36 H 10.024269 2.492571 4.743947 4.530552 1.775879 37 H 9.105314 2.474347 4.898131 4.856641 1.774418 38 H 8.656524 4.034875 2.572726 3.479121 3.481582 39 H 10.487015 4.307076 4.508511 4.617225 3.520240 40 H 13.918205 4.511741 6.141408 4.678046 6.461729 41 H 12.964785 5.797373 6.571421 6.157461 5.546202 42 H 11.838494 4.756463 3.632034 2.540595 6.742331 43 H 6.622781 5.156422 4.671954 5.293543 5.938725 44 H 11.138713 6.907505 4.774812 5.187908 7.120411 45 H 4.583627 6.828184 6.012258 7.076450 6.644636 46 H 4.597344 5.589883 4.283350 5.827660 3.960837 47 H 2.675813 8.947567 7.746816 9.088853 8.163828 48 H 2.675813 8.060008 6.517707 8.175785 6.188255 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815737 0.000000 39 H 3.152698 4.691587 2.393514 0.000000 40 H 4.970412 6.179287 6.022934 4.948349 0.000000 41 H 4.520324 6.286947 4.733639 2.493934 4.298068 42 H 6.245951 7.042936 4.522036 5.253968 4.318945 43 H 6.830341 5.623604 6.644757 8.319439 9.355961 44 H 7.183446 8.308050 3.708319 4.557408 6.825452 45 H 7.949688 6.655096 7.500171 9.294541 11.201780 46 H 5.631684 5.100328 4.219296 5.944357 9.440606 47 H 9.706796 8.492855 8.836184 10.724672 13.291489 48 H 7.932247 7.349078 6.309626 8.009346 11.864007 41 42 43 44 45 41 H 0.000000 42 H 6.041796 0.000000 43 H 10.463843 7.606714 0.000000 44 H 5.539510 4.166573 9.360747 0.000000 45 H 11.637237 9.364820 2.295267 10.335012 0.000000 46 H 8.426141 7.827952 4.765970 7.323221 4.294927 47 H 13.175610 11.237209 4.714649 11.497354 2.454826 48 H 10.460097 10.014837 6.315954 8.904626 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241477557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820310435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3610 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000003466 -0.000002297 2 9 0.000000395 -0.000002292 -0.000000404 3 9 -0.000000360 0.000001988 0.000000443 4 8 -0.000000243 0.000001687 0.000000610 5 7 0.000000160 -0.000000836 0.000003273 6 7 0.000000076 -0.000000512 -0.000001646 7 7 0.000000137 0.000000654 0.000004232 8 7 0.000000204 -0.000000780 0.000005666 9 7 -0.000000366 0.000001849 -0.000000558 10 6 -0.000000053 0.000000159 0.000000140 11 6 0.000000013 -0.000000369 -0.000001746 12 6 0.000000279 -0.000001292 0.000001519 13 6 -0.000000144 0.000000699 0.000000269 14 6 -0.000000259 0.000001148 -0.000003065 15 6 0.000000177 -0.000001271 -0.000001871 16 6 0.000000115 -0.000000536 -0.000000079 17 6 -0.000000386 0.000002389 0.000000620 18 6 0.000000266 -0.000001568 -0.000001804 19 6 0.000000044 -0.000000203 0.000000037 20 6 -0.000000493 0.000002894 0.000000659 21 6 0.000000366 -0.000001759 0.000004164 22 6 0.000000477 -0.000003106 -0.000002136 23 6 -0.000000251 0.000001569 0.000000411 24 6 0.000000080 -0.000000763 -0.000001546 25 6 -0.000000012 0.000000584 0.000005569 26 6 0.000000239 -0.000001825 -0.000002044 27 6 -0.000000201 0.000000950 -0.000000748 28 6 0.000000163 -0.000001112 -0.000001666 29 6 -0.000000391 0.000001591 -0.000000640 30 6 -0.000000192 0.000000553 -0.000001000 31 6 -0.000000060 0.000001474 -0.000000874 32 1 0.000000182 -0.000001372 -0.000002188 33 1 0.000000278 -0.000001480 0.000001635 34 1 0.000000470 -0.000002585 0.000001080 35 1 -0.000000438 0.000002171 -0.000002716 36 1 -0.000000375 0.000001751 -0.000003049 37 1 -0.000000221 0.000000697 -0.000004435 38 1 -0.000000264 0.000001805 0.000001891 39 1 -0.000000585 0.000003415 0.000000803 40 1 0.000000202 -0.000001191 -0.000000196 41 1 -0.000000722 0.000004235 0.000000946 42 1 0.000000551 -0.000002878 0.000003731 43 1 0.000000695 -0.000004347 -0.000002313 44 1 -0.000000121 0.000001640 0.000006588 45 1 0.000000491 -0.000003057 -0.000002638 46 1 -0.000000281 0.000001646 -0.000000453 47 1 0.000000289 -0.000001844 -0.000002159 48 1 -0.000000492 0.000002899 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006588 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000078 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -2.50D-11 DEPred=-3.20D-11 R= 7.82D-01 Trust test= 7.82D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.49131988D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 0.00002 0.00002 -2.84316 D6 -0.75743 -0.00000 0.00000 0.00002 0.00002 -0.75741 D7 1.35576 0.00000 0.00000 0.00002 0.00002 1.35577 D8 3.03744 -0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00001 -0.00001 -1.02796 D11 1.05841 -0.00000 0.00000 -0.00001 -0.00001 1.05840 D12 3.12154 -0.00000 0.00000 -0.00001 -0.00001 3.12152 D13 1.97337 -0.00000 0.00000 -0.00002 -0.00002 1.97335 D14 -2.22346 -0.00000 0.00000 -0.00002 -0.00002 -2.22348 D15 -0.16033 -0.00000 0.00000 -0.00002 -0.00002 -0.16035 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13214 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11911 -0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00001 -0.00001 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92120 D31 1.25051 -0.00000 0.00000 -0.00001 -0.00001 1.25049 D32 -2.98702 -0.00000 0.00000 -0.00001 -0.00001 -2.98704 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99201 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00001 -0.82032 D35 1.22535 -0.00000 0.00000 -0.00001 -0.00001 1.22534 D36 1.17485 -0.00000 0.00000 -0.00001 -0.00001 1.17483 D37 -2.93665 -0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00001 -0.00001 -0.89101 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23014 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88804 -0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97219 D47 1.20380 -0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07155 -0.00000 0.00000 -0.00001 -0.00001 -3.07157 D49 0.06358 -0.00000 0.00000 -0.00001 -0.00001 0.06357 D50 1.14876 -0.00000 0.00000 -0.00001 -0.00001 1.14875 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00001 -1.99930 D52 -0.96993 -0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16520 0.00000 0.00000 -0.00001 -0.00001 2.16519 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02058 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03103 D63 1.93001 -0.00000 0.00000 -0.00002 -0.00002 1.92999 D64 -1.22226 -0.00000 0.00000 -0.00001 -0.00001 -1.22228 D65 -2.17094 -0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95997 -0.00000 0.00000 -0.00001 -0.00001 0.95996 D67 -0.10474 -0.00000 0.00000 -0.00001 -0.00001 -0.10475 D68 3.02618 -0.00000 0.00000 -0.00001 -0.00001 3.02616 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92627 0.00000 0.00000 -0.00000 -0.00000 -2.92628 D90 0.21695 0.00000 0.00000 -0.00000 -0.00000 0.21694 D91 0.22999 0.00000 0.00000 -0.00001 -0.00001 0.22998 D92 -2.90998 -0.00000 0.00000 -0.00001 -0.00001 -2.90999 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00620 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.938681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763220 -1.701237 2.596212 2 9 0 -3.549687 -0.999987 1.766483 3 9 0 -6.991843 -0.956920 -1.399042 4 8 0 -0.814828 0.236538 -1.265594 5 7 0 -2.119260 2.019143 0.700699 6 7 0 1.555790 -1.052654 0.249863 7 7 0 -1.848960 2.725787 -0.421558 8 7 0 -3.658853 3.572142 0.623453 9 7 0 8.633213 0.990185 -1.670529 10 6 0 -1.514162 -0.222343 -0.134549 11 6 0 -0.878706 -1.580814 0.288864 12 6 0 -1.367254 0.817538 1.004073 13 6 0 -2.998763 -0.433026 -0.467691 14 6 0 -0.818958 -2.561843 -0.886495 15 6 0 0.489519 -1.408344 0.897838 16 6 0 -3.943041 -0.806183 0.487311 17 6 0 -3.470910 -0.247420 -1.767010 18 6 0 2.659052 -0.984234 1.074826 19 6 0 -5.286129 -0.988519 0.208110 20 6 0 -4.810062 -0.419739 -2.100288 21 6 0 -3.203888 2.529754 1.300492 22 6 0 2.417622 -1.300321 2.383231 23 6 0 -5.695381 -0.787386 -1.100692 24 6 0 3.954106 -0.573977 0.498416 25 6 0 -2.799309 3.644598 -0.421988 26 6 0 5.152296 -0.726618 1.207313 27 6 0 3.990547 -0.016991 -0.785806 28 6 0 6.357735 -0.323954 0.655546 29 6 0 5.190586 0.387176 -1.349147 30 6 0 6.379799 0.236063 -0.627277 31 6 0 7.626004 0.652842 -1.204357 32 1 0 -1.530179 -1.997595 1.061735 33 1 0 -0.313113 1.081643 1.107623 34 1 0 -1.735312 0.429394 1.952644 35 1 0 -0.160358 -2.178874 -1.666793 36 1 0 -1.815121 -2.714655 -1.308399 37 1 0 -0.436386 -3.527047 -0.546615 38 1 0 -1.012744 1.183337 -1.366051 39 1 0 -2.758114 0.033471 -2.532425 40 1 0 -5.983026 -1.275053 0.985225 41 1 0 -5.163960 -0.273222 -3.113415 42 1 0 -3.613268 2.120634 2.212704 43 1 0 3.102541 -1.307141 3.218091 44 1 0 -2.866910 4.390566 -1.200608 45 1 0 5.152804 -1.174257 2.194854 46 1 0 3.064264 0.097200 -1.336122 47 1 0 7.280739 -0.446933 1.210445 48 1 0 5.210246 0.820091 -2.342825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447625 0.000000 3 F 8.755402 4.676627 0.000000 4 O 4.599865 4.266373 6.292667 0.000000 5 N 5.073745 3.506732 6.083414 2.957284 0.000000 6 N 2.560113 5.326238 8.705750 3.094908 4.810944 7 N 5.960618 4.643424 6.400550 2.824569 1.353465 8 N 7.159262 4.714106 5.975928 4.773178 2.188177 9 N 9.348028 12.813934 15.748248 9.486699 11.058804 10 C 3.851059 2.891715 5.669527 1.406735 2.467396 11 C 2.834480 3.107227 6.372497 2.392319 3.829919 12 C 3.663067 2.940694 6.368647 2.407098 1.449622 13 C 5.014816 2.369915 4.133590 2.419615 2.855135 14 C 3.920864 4.115163 6.398671 2.823945 5.019502 15 C 1.745042 4.151685 7.839019 3.014532 4.311875 16 C 5.234260 1.352246 3.588348 3.734388 3.369597 17 C 6.251332 3.613604 3.610506 2.745980 3.613012 18 C 2.534341 6.247165 9.962958 4.362991 5.656192 19 C 6.542600 2.333214 2.343800 4.864678 4.395195 20 C 7.400056 4.108181 2.353821 4.133921 4.586294 21 C 5.942906 3.577122 5.813173 4.189421 1.340483 22 C 1.715558 6.006609 10.146996 5.111222 5.867968 23 C 7.497716 3.587463 1.341107 4.989530 4.889812 24 C 3.981609 7.622099 11.115790 5.148922 6.606887 25 C 7.097823 5.188896 6.301265 4.032953 2.089256 26 C 4.705625 8.724214 12.422811 6.530659 7.789184 27 C 4.968940 8.020947 11.039583 4.835918 6.609483 28 C 6.079612 9.992408 13.521583 7.446515 8.794975 29 C 6.287201 9.382097 12.256454 6.007885 7.765245 30 C 6.759436 10.288469 13.446919 7.222888 8.785038 31 C 8.190471 11.681345 14.707504 8.451314 10.023282 32 H 2.775270 2.360149 6.080148 3.304472 4.075727 33 H 3.334488 3.904189 7.419201 2.568673 2.075250 34 H 3.346107 2.317270 6.386453 3.352841 2.059633 35 H 4.387977 4.966358 6.945074 2.534464 5.202467 36 H 4.787571 3.924755 5.467751 3.116401 5.151487 37 H 3.827531 4.629157 7.092687 3.850288 5.928582 38 H 5.212902 4.584295 6.350702 0.972467 2.488856 39 H 6.458477 4.491684 4.493316 2.328617 3.847612 40 H 6.949011 2.570441 2.608381 5.836212 5.085409 41 H 8.352876 5.191095 2.597628 4.752814 5.391902 42 H 5.823009 3.153003 5.825016 4.845579 2.128032 43 H 2.452441 6.815691 11.105726 6.150785 6.683460 44 H 8.043864 6.190951 6.756482 4.633704 3.130110 45 H 4.439284 8.714771 12.667114 7.041142 8.081660 46 H 4.898206 7.387444 10.111400 3.882235 5.891640 47 H 6.780242 10.858784 14.518130 8.493298 9.731462 48 H 7.108250 9.845584 12.366869 6.148372 8.026357 6 7 8 9 10 6 N 0.000000 7 N 5.130278 0.000000 8 N 6.980029 2.254789 0.000000 9 N 7.612556 10.698047 12.768075 0.000000 10 C 3.203404 2.980929 4.424069 10.334345 0.000000 11 C 2.491435 4.471343 5.864651 10.046187 1.558373 12 C 3.551146 2.430201 3.603351 10.353388 1.548998 13 C 4.652180 3.361885 4.203294 11.780290 1.536037 14 C 3.034533 5.407042 6.926090 10.127939 2.553819 15 C 1.297429 4.929537 6.487644 8.869567 2.546991 16 C 5.509471 4.205476 4.389650 12.885860 2.574302 17 C 5.475755 3.644300 4.509843 12.167612 2.548415 18 C 1.379286 6.027072 7.802577 6.864832 4.411210 19 C 6.842347 5.099674 4.860058 14.184239 3.864217 20 C 6.815267 4.634716 4.967813 13.523840 3.842662 21 C 6.049133 2.199935 1.323611 12.300984 3.533915 22 C 2.314163 6.502316 7.985065 7.766143 4.791678 23 C 7.380640 5.253434 5.111322 14.449675 4.328429 24 C 2.458216 6.738722 8.669664 5.389339 5.515999 25 C 6.440687 1.321883 1.355364 11.802852 4.085028 26 C 3.736022 7.974328 9.821231 4.831788 6.818838 27 C 2.841346 6.461838 8.566282 4.832338 5.546902 28 C 4.873834 8.821050 10.747680 3.509329 7.912101 29 C 4.223942 7.475609 9.609772 3.509785 6.841083 30 C 5.069638 8.599624 10.652149 2.595178 7.922597 31 C 6.470778 9.730613 11.798780 1.159995 9.244083 32 H 3.327951 4.961060 5.978738 10.940139 2.140764 33 H 2.963743 2.720374 4.198926 9.368204 2.164692 34 H 3.990900 3.305023 3.917094 10.997645 2.197735 35 H 2.808399 5.334575 7.110477 9.347184 2.829942 36 H 4.068595 5.512353 6.830462 11.091648 2.771302 37 H 3.275021 6.411625 7.883644 10.194420 3.500352 38 H 3.769377 1.992605 4.082451 9.652694 1.934930 39 H 5.246958 3.539899 4.826291 11.463879 2.713423 40 H 7.577861 5.922522 5.387761 15.027269 4.725764 41 H 7.554747 5.218177 5.569233 13.929828 4.711396 42 H 6.375081 3.227744 2.152829 12.897043 3.924969 43 H 3.356721 7.350437 8.732468 7.730760 5.807833 44 H 7.161898 2.101101 2.150392 12.001510 4.923955 45 H 4.091001 8.430935 10.131283 5.633759 7.126058 46 H 2.472449 5.646740 7.817637 5.649995 4.744246 47 H 5.836494 9.802092 11.669284 3.492063 8.899985 48 H 4.856362 7.560115 9.748513 3.492510 7.154077 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526744 2.528205 0.000000 14 C 1.532141 3.910894 3.075518 0.000000 15 C 1.507526 2.900594 3.870921 2.495299 0.000000 16 C 3.166952 3.088396 1.393892 3.837913 4.492073 17 C 3.567083 3.638462 1.394848 3.628321 4.912653 18 C 3.672788 4.411635 5.890166 4.293271 2.217671 19 C 4.447776 4.387821 2.448943 4.860980 5.831817 20 C 4.744650 4.798004 2.438514 4.689436 6.168603 21 C 4.829766 2.528393 3.456387 6.032841 5.414056 22 C 3.915460 4.551120 6.182005 4.770533 2.436317 23 C 5.075505 5.073313 2.792492 5.193658 6.529372 24 C 4.941022 5.523484 7.021084 5.352731 3.585954 25 C 5.612393 3.475154 4.082754 6.531268 6.171754 26 C 6.160047 6.703004 8.326560 6.588471 4.722501 27 C 5.225905 5.710178 7.008904 5.442219 4.126466 28 C 7.353926 7.816644 9.424310 7.674044 5.972484 29 C 6.587289 6.980553 8.277387 6.710095 5.511159 30 C 7.538319 7.938277 9.403753 7.727714 6.302813 31 C 8.919026 9.261910 10.705488 9.041715 7.719918 32 H 1.093368 2.820433 2.635102 2.149375 2.110274 33 H 2.842348 1.091645 3.462449 4.184181 2.624550 34 H 2.746429 1.088995 2.863232 4.224679 3.072421 35 H 2.167554 4.191492 3.541521 1.090542 2.755610 36 H 2.171109 4.245526 2.704372 1.092563 3.447505 37 H 2.163675 4.706014 4.018081 1.092474 2.726288 38 H 3.224476 2.424247 2.713660 3.780727 3.754837 39 H 3.754699 3.880215 2.130412 3.633878 4.938893 40 H 5.160668 5.068003 3.424296 5.641522 6.474508 41 H 5.625718 5.706000 3.422494 5.392217 7.024278 42 H 4.987957 2.864163 3.752774 6.272064 5.569149 43 H 4.950313 5.421734 7.181572 5.813782 3.495954 44 H 6.467524 4.458263 4.880736 7.254568 7.021143 45 H 6.338549 6.920720 8.607359 6.861636 4.845955 46 H 4.582938 5.062978 6.147813 4.727799 3.726467 47 H 8.289243 8.742383 10.415589 8.629895 6.866055 48 H 7.054464 7.380056 8.513181 7.064677 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630573 6.796717 0.000000 19 C 1.383866 2.783046 7.992315 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512277 4.146512 6.839086 4.231698 4.779604 22 C 6.655577 7.280653 1.367525 8.011001 8.550835 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900567 7.769791 1.475712 9.254083 9.142630 25 C 4.684485 4.172281 7.311650 5.295948 4.835148 26 C 9.124137 9.134326 2.510017 10.489409 10.501570 27 C 8.073751 7.529223 2.484027 9.380215 8.907344 28 C 10.313429 10.123087 3.780479 11.671392 11.503195 29 C 9.392541 8.694760 3.763652 10.680784 10.061227 30 C 10.435018 9.928203 4.269689 11.759734 11.305434 31 C 11.782754 11.147581 5.704849 13.092452 12.514347 32 H 2.751604 3.851149 4.310072 3.981717 4.821374 33 H 4.138243 4.472316 3.619763 5.461280 5.724281 34 H 2.923682 4.160072 4.698866 4.202639 5.157652 35 H 4.564332 3.834099 4.110074 5.586209 4.990213 36 H 3.375630 3.006528 5.356522 4.162600 3.855308 37 H 4.557272 4.631809 4.321655 5.525734 5.585544 38 H 3.997472 2.872354 4.913077 5.045469 4.186715 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865431 8.647434 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413501 4.633148 7.090625 4.060011 5.146621 43 H 7.572869 8.317722 2.212360 8.918031 9.575068 44 H 5.568961 4.711320 8.037557 6.063964 5.265387 45 H 9.262050 9.535400 2.740324 10.627934 10.875488 46 H 7.296802 6.558425 2.673268 8.561104 7.928190 47 H 11.252787 11.158092 4.654791 12.618406 12.535915 48 H 9.717875 8.765478 4.630822 10.952270 10.099632 21 22 23 24 25 21 C 0.000000 22 C 6.887900 0.000000 23 C 4.793396 8.844299 0.000000 24 C 7.843044 2.537890 9.783419 0.000000 25 C 2.091291 7.716077 5.337636 8.015742 0.000000 26 C 8.968749 3.031561 11.090657 1.400533 9.219011 27 C 7.911918 3.763486 9.721618 1.400282 7.722806 28 C 9.999212 4.411653 12.189206 2.421701 10.038024 29 C 9.059714 4.946476 10.951969 2.422021 8.678067 30 C 10.041134 5.207925 12.127718 2.794161 9.793685 31 C 11.273138 6.619130 13.399415 4.229345 10.874275 32 H 4.832721 4.221098 4.846607 5.693979 5.970465 33 H 3.238952 3.841593 6.110543 4.617506 3.884536 34 H 2.644529 4.519312 5.146412 5.957433 4.136242 35 H 6.343424 4.880627 5.735259 4.918601 6.513557 36 H 6.019868 5.791768 4.337502 6.413350 6.495725 37 H 6.910551 4.657001 5.955651 5.393434 7.551915 38 H 3.704646 5.656243 5.087363 5.588737 3.184474 39 H 4.595802 7.261605 3.369155 7.389783 4.182807 40 H 4.722242 8.516217 2.161390 9.973720 6.026547 41 H 5.584007 9.420638 2.144255 9.811978 5.308924 42 H 1.080325 6.935679 4.875486 8.213699 3.150650 43 H 7.626926 1.079885 9.814554 2.942673 8.520664 44 H 3.135550 8.553150 5.900968 8.605790 1.080411 45 H 9.184437 2.744559 11.344312 2.162202 9.659468 46 H 7.222103 4.025518 8.807344 2.146585 6.913838 47 H 10.899366 5.074802 13.184725 3.404352 11.000583 48 H 9.327076 5.884769 11.093222 3.404991 8.707492 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803826 6.149359 8.073738 7.527826 8.391051 33 H 5.757642 4.828411 6.832297 6.067018 6.965626 34 H 7.023605 6.362690 8.230881 7.672788 8.517535 35 H 6.212393 4.762341 7.163764 5.942905 7.048842 36 H 7.669810 6.423104 8.738884 7.661785 8.736554 37 H 6.492459 5.654683 7.606909 6.901305 7.786390 38 H 6.948226 5.177875 7.789913 6.254235 7.489513 39 H 8.782822 6.971201 9.663830 8.044072 9.336600 40 H 11.151032 10.207421 12.381747 11.535247 12.558785 41 H 11.193721 9.449255 12.122586 10.524514 11.819418 42 H 9.271072 8.448580 10.383721 9.653989 10.558337 43 H 2.929459 4.299329 4.257884 5.300028 5.282873 44 H 9.812814 8.162311 10.524546 8.998469 10.153336 45 H 1.084260 3.402124 2.131747 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280018 3.311353 0.000000 34 H 9.881843 2.593467 1.778241 0.000000 35 H 8.298187 3.058453 4.283887 4.731158 0.000000 36 H 10.024255 2.492569 4.743950 4.530542 1.775879 37 H 9.105285 2.474348 4.898134 4.856637 1.774418 38 H 8.656532 4.034875 2.572720 3.479119 3.481591 39 H 10.487007 4.307092 4.508508 4.617220 3.520246 40 H 13.918217 4.511737 6.141410 4.678046 6.461699 41 H 12.964771 5.797388 6.571419 6.157455 5.546193 42 H 11.838579 4.756448 3.632042 2.540599 6.742318 43 H 6.622786 5.156422 4.671943 5.293556 5.938730 44 H 11.138754 6.907506 4.774807 5.187908 7.120414 45 H 4.583628 6.828185 6.012271 7.076476 6.644642 46 H 4.597344 5.589883 4.283420 5.827715 3.960814 47 H 2.675814 8.947567 7.746851 9.088894 8.163826 48 H 2.675813 8.060007 6.517783 8.175847 6.188230 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980135 4.815743 0.000000 39 H 3.152725 4.691605 2.393520 0.000000 40 H 4.970372 6.179258 6.022948 4.948349 0.000000 41 H 4.520332 6.286955 4.733650 2.493934 4.298068 42 H 6.245920 7.042920 4.522028 5.253930 4.318929 43 H 6.830344 5.623610 6.644728 8.319432 9.355974 44 H 7.183456 8.308053 3.708317 4.557395 6.825488 45 H 7.949691 6.655097 7.500152 9.294536 11.201789 46 H 5.631669 5.100298 4.219311 5.944350 9.440614 47 H 9.706792 8.492843 8.836174 10.724665 13.291501 48 H 7.932227 7.349042 6.309646 8.009337 11.864017 41 42 43 44 45 41 H 0.000000 42 H 6.041749 0.000000 43 H 10.463842 7.606743 0.000000 44 H 5.539512 4.166574 9.360721 0.000000 45 H 11.637234 9.364863 2.295267 10.335000 0.000000 46 H 8.426129 7.828019 4.765972 7.323263 4.294927 47 H 13.175602 11.237273 4.714651 11.497363 2.454826 48 H 10.460081 10.014921 6.315957 8.904684 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9233153577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8811986408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000002 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2597. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2597. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3327 1574. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000003415 -0.000002270 2 9 0.000000361 -0.000002248 -0.000000336 3 9 -0.000000145 0.000002030 0.000000551 4 8 -0.000000203 0.000001567 0.000000812 5 7 0.000000319 -0.000001329 0.000002925 6 7 0.000000096 -0.000000391 -0.000001668 7 7 -0.000000143 0.000000638 0.000004196 8 7 0.000000357 -0.000000797 0.000005661 9 7 -0.000000408 0.000002016 -0.000000537 10 6 0.000000018 0.000000335 0.000000079 11 6 0.000000055 -0.000000537 -0.000001840 12 6 0.000000352 -0.000001280 0.000001621 13 6 -0.000000002 0.000000760 0.000000047 14 6 -0.000000247 0.000001162 -0.000003134 15 6 0.000000190 -0.000001175 -0.000001784 16 6 -0.000000176 -0.000000616 0.000000144 17 6 -0.000000347 0.000002400 0.000000634 18 6 -0.000000017 -0.000001580 -0.000001905 19 6 0.000000280 -0.000000137 0.000000184 20 6 -0.000000575 0.000002841 0.000000749 21 6 0.000000346 -0.000001302 0.000004353 22 6 0.000000591 -0.000003321 -0.000002101 23 6 -0.000000481 0.000001623 0.000000089 24 6 0.000000216 -0.000000742 -0.000001474 25 6 -0.000000063 0.000000604 0.000005575 26 6 0.000000347 -0.000001850 -0.000002046 27 6 -0.000000137 0.000001008 -0.000000952 28 6 0.000000100 -0.000001014 -0.000001778 29 6 -0.000000293 0.000001545 -0.000000509 30 6 -0.000000153 0.000000710 -0.000001085 31 6 -0.000000276 0.000001147 -0.000000729 32 1 0.000000182 -0.000001392 -0.000002150 33 1 0.000000344 -0.000001512 0.000001662 34 1 0.000000428 -0.000002576 0.000001070 35 1 -0.000000411 0.000002190 -0.000002752 36 1 -0.000000330 0.000001739 -0.000003045 37 1 -0.000000216 0.000000729 -0.000004451 38 1 -0.000000445 0.000001744 0.000001922 39 1 -0.000000570 0.000003385 0.000000772 40 1 0.000000151 -0.000001153 -0.000000214 41 1 -0.000000699 0.000004218 0.000000941 42 1 0.000000589 -0.000002879 0.000003733 43 1 0.000000752 -0.000004367 -0.000002338 44 1 -0.000000159 0.000001618 0.000006576 45 1 0.000000447 -0.000003113 -0.000002584 46 1 -0.000000316 0.000001604 -0.000000473 47 1 0.000000280 -0.000001810 -0.000002133 48 1 -0.000000511 0.000002924 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006576 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000070 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.05D-11 DEPred=-2.94D-11 R=-3.56D-01 Trust test=-3.56D-01 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-8.89059940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987535D-03 Quartic linear search produced a step of -0.66217. Iteration 1 RMS(Cart)= 0.00002203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 -0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11332 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 -0.00000 0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 0.00000 -0.00000 3.12249 D5 -2.84316 -0.00000 -0.00001 -0.00001 -0.00002 -2.84318 D6 -0.75741 -0.00000 -0.00001 -0.00001 -0.00002 -0.75743 D7 1.35577 -0.00000 -0.00001 -0.00001 -0.00002 1.35575 D8 3.03743 0.00000 0.00000 0.00000 0.00001 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00982 D10 -1.02796 0.00000 0.00001 0.00000 0.00001 -1.02794 D11 1.05840 0.00000 0.00001 0.00001 0.00001 1.05841 D12 3.12152 0.00000 0.00001 0.00001 0.00001 3.12154 D13 1.97335 0.00000 0.00001 0.00001 0.00003 1.97338 D14 -2.22348 0.00000 0.00001 0.00001 0.00003 -2.22345 D15 -0.16035 0.00000 0.00002 0.00001 0.00003 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13214 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 -0.00000 -0.00001 -0.00001 -3.02902 D19 0.11912 -0.00000 -0.00001 -0.00001 -0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92120 0.00000 0.00001 0.00000 0.00001 -0.92118 D31 1.25049 0.00000 0.00001 0.00000 0.00001 1.25050 D32 -2.98704 0.00000 0.00001 0.00000 0.00001 -2.98703 D33 -2.99201 0.00000 0.00001 0.00000 0.00001 -2.99200 D34 -0.82032 0.00000 0.00001 0.00000 0.00001 -0.82031 D35 1.22534 0.00000 0.00001 0.00000 0.00001 1.22535 D36 1.17483 0.00000 0.00001 0.00000 0.00001 1.17484 D37 -2.93666 0.00000 0.00001 0.00000 0.00001 -2.93665 D38 -0.89101 0.00000 0.00001 0.00000 0.00001 -0.89100 D39 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00001 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97219 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 0.00000 0.00000 1.20380 D48 -3.07157 0.00000 0.00001 0.00000 0.00001 -3.07156 D49 0.06357 0.00000 0.00001 0.00000 0.00001 0.06359 D50 1.14875 0.00000 0.00001 0.00000 0.00001 1.14876 D51 -1.99930 0.00000 0.00001 0.00000 0.00001 -1.99928 D52 -0.96994 0.00000 0.00001 0.00000 0.00001 -0.96994 D53 2.16519 -0.00000 0.00001 0.00001 0.00001 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00001 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00001 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00001 3.10827 D59 1.02058 0.00000 0.00000 0.00000 0.00001 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03103 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00001 -0.00000 0.00001 1.93000 D64 -1.22228 0.00000 0.00001 -0.00000 0.00001 -1.22227 D65 -2.17096 -0.00000 0.00001 -0.00000 0.00001 -2.17095 D66 0.95996 0.00000 0.00001 -0.00000 0.00001 0.95997 D67 -0.10475 0.00000 0.00001 -0.00000 0.00001 -0.10474 D68 3.02616 0.00000 0.00001 -0.00000 0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 0.00000 -0.00000 0.00410 D89 -2.92628 -0.00000 0.00000 0.00001 0.00001 -2.92626 D90 0.21694 -0.00000 0.00000 0.00001 0.00001 0.21695 D91 0.22998 -0.00000 0.00000 0.00001 0.00001 0.23000 D92 -2.90999 0.00000 0.00001 0.00001 0.00001 -2.90997 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13066 0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 0.00000 -0.00000 3.13283 D106 -0.00620 -0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.821518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701256 2.596204 2 9 0 -3.549682 -0.999955 1.766492 3 9 0 -6.991851 -0.956915 -1.399018 4 8 0 -0.814832 0.236525 -1.265612 5 7 0 -2.119250 2.019142 0.700682 6 7 0 1.555788 -1.052656 0.249860 7 7 0 -1.848973 2.725773 -0.421588 8 7 0 -3.658829 3.572155 0.623464 9 7 0 8.633209 0.990213 -1.670504 10 6 0 -1.514161 -0.222348 -0.134560 11 6 0 -0.878707 -1.580820 0.288854 12 6 0 -1.367241 0.817538 1.004055 13 6 0 -2.998764 -0.433027 -0.467693 14 6 0 -0.818957 -2.561849 -0.886504 15 6 0 0.489516 -1.408352 0.897833 16 6 0 -3.943040 -0.806166 0.487319 17 6 0 -3.470916 -0.247439 -1.767012 18 6 0 2.659048 -0.984241 1.074825 19 6 0 -5.286130 -0.988499 0.208127 20 6 0 -4.810070 -0.419757 -2.100282 21 6 0 -3.203856 2.529770 1.300501 22 6 0 2.417618 -1.300338 2.383227 23 6 0 -5.695387 -0.787384 -1.100676 24 6 0 3.954102 -0.573977 0.498420 25 6 0 -2.799313 3.644592 -0.422001 26 6 0 5.152293 -0.726636 1.207311 27 6 0 3.990542 -0.016967 -0.785793 28 6 0 6.357732 -0.323965 0.655549 29 6 0 5.190582 0.387207 -1.349128 30 6 0 6.379795 0.236077 -0.627263 31 6 0 7.626001 0.652862 -1.204337 32 1 0 -1.530183 -1.997599 1.061724 33 1 0 -0.313099 1.081642 1.107596 34 1 0 -1.735292 0.429398 1.952631 35 1 0 -0.160351 -2.178884 -1.666797 36 1 0 -1.815118 -2.714656 -1.308413 37 1 0 -0.436392 -3.527055 -0.546621 38 1 0 -1.012760 1.183321 -1.366081 39 1 0 -2.758122 0.033437 -2.532434 40 1 0 -5.983026 -1.275018 0.985249 41 1 0 -5.163971 -0.273254 -3.113410 42 1 0 -3.613216 2.120661 2.212727 43 1 0 3.102537 -1.307161 3.218087 44 1 0 -2.866928 4.390553 -1.200626 45 1 0 5.152802 -1.174296 2.194843 46 1 0 3.064258 0.097236 -1.336104 47 1 0 7.280737 -0.446957 1.210445 48 1 0 5.210241 0.820139 -2.342798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073753 3.506712 6.083412 2.957286 0.000000 6 N 2.560113 5.326234 8.705750 3.094913 4.810934 7 N 5.960636 4.643399 6.400528 2.824567 1.353465 8 N 7.159263 4.714087 5.975947 4.773191 2.188177 9 N 9.348026 12.813920 15.748254 9.486700 11.058779 10 C 3.851063 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107237 6.372495 2.392319 3.829918 12 C 3.663074 2.940687 6.368648 2.407098 1.449622 13 C 5.014815 2.369915 4.133590 2.419615 2.855132 14 C 3.920861 4.115186 6.398679 2.823940 5.019502 15 C 1.745041 4.151684 7.839016 3.014538 4.311872 16 C 5.234255 1.352246 3.588348 3.734388 3.369584 17 C 6.251329 3.613604 3.610506 2.745980 3.613019 18 C 2.534341 6.247157 9.962956 4.362999 5.656184 19 C 6.542593 2.333214 2.343800 4.864678 4.395184 20 C 7.400050 4.108181 2.353821 4.133921 4.586300 21 C 5.942902 3.577108 5.813199 4.189432 1.340483 22 C 1.715558 6.006601 10.146990 5.111234 5.867969 23 C 7.497709 3.587463 1.341106 4.989530 4.889810 24 C 3.981609 7.622089 11.115791 5.148928 6.606874 25 C 7.097835 5.188870 6.301254 4.032960 2.089256 26 C 4.705625 8.724205 12.422810 6.530668 7.789179 27 C 4.968940 8.020935 11.039588 4.835919 6.609455 28 C 6.079612 9.992397 13.521584 7.446522 8.794965 29 C 6.287200 9.382084 12.256460 6.007885 7.765215 30 C 6.759435 10.288457 13.446923 7.222891 8.785017 31 C 8.190470 11.681331 14.707510 8.451317 10.023259 32 H 2.775271 2.360162 6.080139 3.304472 4.075728 33 H 3.334505 3.904185 7.419202 2.568672 2.075251 34 H 3.346104 2.317263 6.386456 3.352840 2.059632 35 H 4.387971 4.966379 6.945092 2.534462 5.202467 36 H 4.787570 3.924787 5.467762 3.116388 5.151486 37 H 3.827525 4.629179 7.092689 3.850286 5.928581 38 H 5.212924 4.584286 6.350687 0.972467 2.488860 39 H 6.458476 4.491685 4.493316 2.328617 3.847626 40 H 6.949003 2.570441 2.608380 5.836212 5.085395 41 H 8.352870 5.191095 2.597628 4.752814 5.391911 42 H 5.822995 3.153000 5.825062 4.845592 2.128032 43 H 2.452442 6.815682 11.105719 6.150797 6.683463 44 H 8.043880 6.190923 6.756461 4.633710 3.130110 45 H 4.439284 8.714763 12.667110 7.041152 8.081664 46 H 4.898205 7.387431 10.111406 3.882231 5.891602 47 H 6.780242 10.858774 14.518131 8.493306 9.731457 48 H 7.108249 9.845570 12.366878 6.148369 8.026320 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.980021 2.254789 0.000000 9 N 7.612556 10.698042 12.768043 0.000000 10 C 3.203400 2.980923 4.424077 10.334338 0.000000 11 C 2.491434 4.471341 5.864657 10.046186 1.558373 12 C 3.551131 2.430202 3.603351 10.353362 1.548998 13 C 4.652179 3.361870 4.203308 11.780288 1.536037 14 C 3.034535 5.407035 6.926102 10.127944 2.553819 15 C 1.297429 4.929543 6.487642 8.869566 2.546991 16 C 5.509469 4.205452 4.389648 12.885854 2.574302 17 C 5.475756 3.644291 4.509876 12.167619 2.548415 18 C 1.379286 6.027081 7.802566 6.864831 4.411209 19 C 6.842346 5.099647 4.860059 14.184236 3.864217 20 C 6.815268 4.634703 4.967848 13.523849 3.842662 21 C 6.049118 2.199935 1.323611 12.300944 3.533925 22 C 2.314163 6.502334 7.985059 7.766141 4.791680 23 C 7.380641 5.253412 5.111341 14.449679 4.328429 24 C 2.458217 6.738727 8.669647 5.389338 5.515996 25 C 6.440686 1.321883 1.355364 11.802841 4.085029 26 C 3.736021 7.974344 9.821220 4.831787 6.818837 27 C 2.841348 6.461826 8.566253 4.832338 5.546894 28 C 4.873833 8.821062 10.747664 3.509328 7.912098 29 C 4.223943 7.475597 9.609739 3.509784 6.841074 30 C 5.069638 8.599623 10.652123 2.595178 7.922591 31 C 6.470778 9.730610 11.798750 1.159995 9.244077 32 H 3.327951 4.961057 5.978743 10.940139 2.140764 33 H 2.963726 2.720382 4.198923 9.368171 2.164692 34 H 3.990879 3.305023 3.917091 10.997611 2.197735 35 H 2.808398 5.334571 7.110492 9.347186 2.829944 36 H 4.068595 5.512338 6.830477 11.091651 2.771300 37 H 3.275029 6.411620 7.883653 10.194435 3.500352 38 H 3.769389 1.992606 4.082462 9.652704 1.934929 39 H 5.246959 3.539901 4.826333 11.463890 2.713423 40 H 7.577860 5.922493 5.387752 15.027263 4.725764 41 H 7.554748 5.218169 5.569277 13.929843 4.711396 42 H 6.375060 3.227743 2.152829 12.896989 3.924982 43 H 3.356721 7.350459 8.732461 7.730757 5.807836 44 H 7.161903 2.101101 2.150392 12.001510 4.923955 45 H 4.090998 8.430960 10.131282 5.633760 7.126059 46 H 2.472452 5.646715 7.817600 5.649995 4.744235 47 H 5.836492 9.802110 11.669273 3.492063 8.899984 48 H 4.856363 7.560092 9.748472 3.492509 7.154066 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075523 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166956 3.088393 1.393893 3.837930 4.492071 17 C 3.567077 3.638466 1.394848 3.628316 4.912651 18 C 3.672788 4.411623 5.890164 4.293271 2.217671 19 C 4.447779 4.387819 2.448943 4.860996 5.831814 20 C 4.744645 4.798008 2.438514 4.689435 6.168600 21 C 4.829772 2.528393 3.456406 6.032853 5.414051 22 C 3.915460 4.551117 6.182003 4.770531 2.436317 23 C 5.075504 5.073314 2.792492 5.193666 6.529370 24 C 4.941022 5.523466 7.021082 5.352733 3.585954 25 C 5.612395 3.475155 4.082750 6.531270 6.171759 26 C 6.160046 6.702993 8.326559 6.588467 4.722500 27 C 5.225906 5.710148 7.008901 5.442228 4.126467 28 C 7.353925 7.816630 9.424309 7.674042 5.972483 29 C 6.587289 6.980522 8.277385 6.710105 5.511159 30 C 7.538318 7.938254 9.403752 7.727718 6.302813 31 C 8.919025 9.261885 10.705486 9.041720 7.719918 32 H 1.093368 2.820438 2.635096 2.149375 2.110275 33 H 2.842350 1.091645 3.462450 4.184179 2.624550 34 H 2.746428 1.088995 2.863234 4.224679 3.072409 35 H 2.167554 4.191489 3.541533 1.090542 2.755608 36 H 2.171109 4.245527 2.704378 1.092563 3.447505 37 H 2.163675 4.706014 4.018083 1.092474 2.726289 38 H 3.224478 2.424252 2.713650 3.780721 3.754851 39 H 3.754689 3.880221 2.130412 3.633862 4.938890 40 H 5.160674 5.067999 3.424297 5.641543 6.474506 41 H 5.625711 5.706006 3.422495 5.392210 7.024275 42 H 4.987965 2.864162 3.752802 6.272082 5.569138 43 H 4.950313 5.421734 7.181571 5.813779 3.495954 44 H 6.467525 4.458264 4.880728 7.254568 7.021150 45 H 6.338545 6.920718 8.607358 6.861626 4.845952 46 H 4.582940 5.062941 6.147810 4.727815 3.726468 47 H 8.289241 8.742373 10.415589 8.629891 6.866054 48 H 7.054466 7.380020 8.513179 7.064691 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796718 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512282 4.146546 6.839067 4.231709 4.779640 22 C 6.655572 7.280653 1.367525 8.010994 8.550833 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900563 7.769794 1.475712 9.254080 9.142634 25 C 4.684466 4.172291 7.311654 5.295928 4.835153 26 C 9.124133 9.134329 2.510017 10.489405 10.501573 27 C 8.073746 7.529227 2.484027 9.380213 8.907351 28 C 10.313425 10.123092 3.780479 11.671389 11.503199 29 C 9.392535 8.694765 3.763652 10.680781 10.061236 30 C 10.435013 9.928209 4.269688 11.759731 11.305441 31 C 11.782749 11.147588 5.704849 13.092449 12.514355 32 H 2.751605 3.851136 4.310073 3.981714 4.821362 33 H 4.138241 4.472319 3.619751 5.461279 5.724284 34 H 2.923681 4.160077 4.698845 4.202639 5.157657 35 H 4.564352 3.834105 4.110070 5.586230 4.990223 36 H 3.375654 3.006516 5.356522 4.162624 3.855302 37 H 4.557285 4.631800 4.321659 5.525746 5.585537 38 H 3.997461 2.872343 4.913096 5.045455 4.186702 39 H 3.350802 1.082976 6.587390 3.865986 2.145375 40 H 2.151581 3.865431 8.647429 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413522 4.633192 7.090595 4.060041 5.146671 43 H 7.572862 8.317723 2.212360 8.918023 9.575066 44 H 5.568938 4.711323 8.037568 6.063936 5.265384 45 H 9.262046 9.535401 2.740323 10.627928 10.875488 46 H 7.296796 6.558429 2.673268 8.561101 7.928197 47 H 11.252783 11.158096 4.654791 12.618402 12.535920 48 H 9.717869 8.765485 4.630822 10.952268 10.099643 21 22 23 24 25 21 C 0.000000 22 C 6.887887 0.000000 23 C 4.793421 8.844295 0.000000 24 C 7.843019 2.537890 9.783419 0.000000 25 C 2.091290 7.716087 5.337627 8.015742 0.000000 26 C 8.968729 3.031561 11.090657 1.400533 9.219020 27 C 7.911880 3.763485 9.721621 1.400282 7.722790 28 C 9.999187 4.411653 12.189207 2.421700 10.038029 29 C 9.059674 4.946474 10.951973 2.422021 8.678049 30 C 10.041099 5.207924 12.127721 2.794161 9.793678 31 C 11.273100 6.619128 13.399419 4.229344 10.874266 32 H 4.832729 4.221099 4.846599 5.693979 5.970465 33 H 3.238945 3.841598 6.110544 4.617485 3.884539 34 H 2.644526 4.519298 5.146416 5.957407 4.136241 35 H 6.343438 4.880621 5.735276 4.918599 6.513564 36 H 6.019886 5.791767 4.337513 6.413350 6.495722 37 H 6.910560 4.657000 5.955653 5.393442 7.551917 38 H 3.704657 5.656267 5.087348 5.588755 3.184480 39 H 4.595840 7.261608 3.369155 7.389789 4.182830 40 H 4.722244 8.516208 2.161390 9.973715 6.026521 41 H 5.584049 9.420638 2.144255 9.811983 5.308937 42 H 1.080325 6.935651 4.875531 8.213661 3.150649 43 H 7.626911 1.079885 9.814548 2.942671 8.520677 44 H 3.135550 8.553167 5.900949 8.605798 1.080411 45 H 9.184426 2.744560 11.344309 2.162202 9.659486 46 H 7.222061 4.025516 8.807347 2.146585 6.913811 47 H 10.899345 5.074802 13.184725 3.404352 11.000594 48 H 9.327030 5.884767 11.093228 3.404991 8.707465 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803825 6.149360 8.073738 7.527828 8.391052 33 H 5.757632 4.828373 6.832281 6.066978 6.965597 34 H 7.023585 6.362655 8.230858 7.672751 8.517504 35 H 6.212384 4.762349 7.163758 5.942913 7.048842 36 H 7.669806 6.423111 8.738881 7.661791 8.736555 37 H 6.492459 5.654703 7.606913 6.901326 7.786403 38 H 6.948249 5.177881 7.789933 6.254241 7.489526 39 H 8.782828 6.971209 9.663838 8.044082 9.336609 40 H 11.151026 10.207416 12.381742 11.535243 12.558780 41 H 11.193726 9.449265 12.122594 10.524527 11.819429 42 H 9.271037 8.448533 10.383680 9.653939 10.558290 43 H 2.929459 4.299327 4.257884 5.300025 5.282871 44 H 9.812833 8.162304 10.524563 8.998461 10.153340 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279987 3.311363 0.000000 34 H 9.881811 2.593472 1.778241 0.000000 35 H 8.298188 3.058453 4.283879 4.731156 0.000000 36 H 10.024257 2.492571 4.743948 4.530547 1.775879 37 H 9.105299 2.474346 4.898134 4.856637 1.774418 38 H 8.656543 4.034875 2.572730 3.479123 3.481588 39 H 10.487017 4.307077 4.508513 4.617226 3.520242 40 H 13.918212 4.511738 6.141408 4.678046 6.461724 41 H 12.964785 5.797373 6.571423 6.157461 5.546200 42 H 11.838528 4.756459 3.632032 2.540595 6.742335 43 H 6.622783 5.156423 4.671950 5.293544 5.938723 44 H 11.138756 6.907504 4.774812 5.187907 7.120420 45 H 4.583628 6.828183 6.012273 7.076464 6.644626 46 H 4.597344 5.589885 4.283370 5.827675 3.960831 47 H 2.675813 8.947566 7.746840 9.088874 8.163816 48 H 2.675813 8.060009 6.517736 8.175807 6.188244 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815740 0.000000 39 H 3.152697 4.691587 2.393512 0.000000 40 H 4.970403 6.179276 6.022934 4.948349 0.000000 41 H 4.520318 6.286942 4.733638 2.493934 4.298068 42 H 6.245949 7.042933 4.522039 5.253974 4.318951 43 H 6.830343 5.623609 6.644755 8.319436 9.355964 44 H 7.183448 8.308053 3.708322 4.557413 6.825454 45 H 7.949681 6.655087 7.500179 9.294540 11.201783 46 H 5.631680 5.100326 4.219308 5.944358 9.440610 47 H 9.706786 8.492842 8.836197 10.724673 13.291495 48 H 7.932238 7.349069 6.309645 8.009348 11.864013 41 42 43 44 45 41 H 0.000000 42 H 6.041804 0.000000 43 H 10.463842 7.606711 0.000000 44 H 5.539517 4.166573 9.360742 0.000000 45 H 11.637235 9.364835 2.295271 10.335029 0.000000 46 H 8.426141 7.827970 4.765968 7.323243 4.294927 47 H 13.175609 11.237235 4.714652 11.497385 2.454826 48 H 10.460097 10.014867 6.315954 8.904665 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9235329134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8814162140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1608 721. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000003423 -0.000002294 2 9 0.000000364 -0.000002265 -0.000000313 3 9 -0.000000363 0.000002016 0.000000458 4 8 -0.000000277 0.000001634 0.000000679 5 7 0.000000351 -0.000000916 0.000003389 6 7 -0.000000032 -0.000000559 -0.000001646 7 7 -0.000000047 0.000000595 0.000004458 8 7 0.000000185 -0.000000772 0.000005560 9 7 -0.000000443 0.000001908 -0.000000525 10 6 -0.000000144 0.000000224 0.000000246 11 6 0.000000025 -0.000000326 -0.000001816 12 6 0.000000184 -0.000001298 0.000001471 13 6 -0.000000163 0.000000598 0.000000237 14 6 -0.000000295 0.000001185 -0.000003087 15 6 0.000000239 -0.000001169 -0.000001892 16 6 0.000000168 -0.000000596 -0.000000251 17 6 -0.000000359 0.000002462 0.000000694 18 6 0.000000202 -0.000001509 -0.000001788 19 6 0.000000039 -0.000000175 0.000000024 20 6 -0.000000489 0.000002888 0.000000649 21 6 0.000000478 -0.000001868 0.000004027 22 6 0.000000521 -0.000003282 -0.000002134 23 6 -0.000000262 0.000001563 0.000000451 24 6 0.000000128 -0.000000796 -0.000001578 25 6 0.000000004 0.000000773 0.000005453 26 6 0.000000299 -0.000001736 -0.000002033 27 6 -0.000000160 0.000000866 -0.000000853 28 6 0.000000107 -0.000001033 -0.000001824 29 6 -0.000000278 0.000001542 -0.000000541 30 6 -0.000000171 0.000000603 -0.000000986 31 6 -0.000000123 0.000001366 -0.000000825 32 1 0.000000263 -0.000001419 -0.000002127 33 1 0.000000297 -0.000001528 0.000001576 34 1 0.000000513 -0.000002525 0.000001075 35 1 -0.000000442 0.000002171 -0.000002736 36 1 -0.000000348 0.000001723 -0.000003050 37 1 -0.000000193 0.000000695 -0.000004459 38 1 -0.000000232 0.000001775 0.000001961 39 1 -0.000000597 0.000003409 0.000000794 40 1 0.000000201 -0.000001180 -0.000000194 41 1 -0.000000723 0.000004246 0.000000932 42 1 0.000000546 -0.000002860 0.000003734 43 1 0.000000723 -0.000004344 -0.000002322 44 1 -0.000000167 0.000001673 0.000006580 45 1 0.000000463 -0.000003047 -0.000002559 46 1 -0.000000311 0.000001613 -0.000000478 47 1 0.000000274 -0.000001788 -0.000002120 48 1 -0.000000501 0.000002888 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006580 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000081 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 8.64D-12 DEPred=-1.82D-11 R=-4.74D-01 Trust test=-4.74D-01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.94044167D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 0.00003 0.00003 -2.84315 D6 -0.75743 0.00000 0.00000 0.00003 0.00003 -0.75740 D7 1.35575 -0.00000 0.00000 0.00002 0.00002 1.35578 D8 3.03744 -0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00002 -0.00002 -1.02797 D11 1.05841 -0.00000 0.00000 -0.00002 -0.00002 1.05839 D12 3.12154 -0.00000 0.00000 -0.00002 -0.00002 3.12151 D13 1.97338 -0.00000 0.00000 -0.00004 -0.00004 1.97334 D14 -2.22345 -0.00000 0.00000 -0.00004 -0.00004 -2.22349 D15 -0.16033 -0.00000 0.00000 -0.00004 -0.00004 -0.16037 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00002 0.00002 -3.02901 D19 0.11911 -0.00000 0.00000 0.00002 0.00002 0.11912 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00002 -0.00002 -0.92120 D31 1.25050 -0.00000 0.00000 -0.00002 -0.00002 1.25049 D32 -2.98703 -0.00000 0.00000 -0.00002 -0.00002 -2.98704 D33 -2.99200 -0.00000 0.00000 -0.00002 -0.00002 -2.99201 D34 -0.82031 -0.00000 0.00000 -0.00002 -0.00002 -0.82032 D35 1.22535 -0.00000 0.00000 -0.00002 -0.00002 1.22533 D36 1.17484 -0.00000 0.00000 -0.00002 -0.00002 1.17483 D37 -2.93665 -0.00000 0.00000 -0.00002 -0.00002 -2.93667 D38 -0.89100 -0.00000 0.00000 -0.00002 -0.00002 -0.89102 D39 1.23015 0.00000 0.00000 -0.00001 -0.00001 1.23014 D40 -0.85400 -0.00000 0.00000 -0.00001 -0.00001 -0.85401 D41 -2.96120 -0.00000 0.00000 -0.00001 -0.00001 -2.96121 D42 -2.99824 -0.00000 0.00000 -0.00001 -0.00001 -2.99825 D43 1.20080 -0.00000 0.00000 -0.00001 -0.00001 1.20079 D44 -0.90640 -0.00000 0.00000 -0.00001 -0.00001 -0.90641 D45 -0.88803 0.00000 0.00000 -0.00001 -0.00001 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00001 -0.00001 -2.97219 D47 1.20380 -0.00000 0.00000 -0.00001 -0.00001 1.20380 D48 -3.07156 -0.00000 0.00000 -0.00002 -0.00002 -3.07157 D49 0.06359 -0.00000 0.00000 -0.00003 -0.00003 0.06356 D50 1.14876 -0.00000 0.00000 -0.00002 -0.00002 1.14874 D51 -1.99928 -0.00000 0.00000 -0.00003 -0.00003 -1.99931 D52 -0.96994 -0.00000 0.00000 -0.00002 -0.00002 -0.96995 D53 2.16521 -0.00000 0.00000 -0.00003 -0.00003 2.16518 D54 1.11856 -0.00000 0.00000 -0.00001 -0.00001 1.11855 D55 -0.98382 -0.00000 0.00000 -0.00001 -0.00001 -0.98383 D56 -3.07150 -0.00000 0.00000 -0.00001 -0.00001 -3.07151 D57 -1.07253 0.00000 0.00000 -0.00001 -0.00001 -1.07254 D58 3.10827 0.00000 0.00000 -0.00001 -0.00001 3.10827 D59 1.02059 0.00000 0.00000 -0.00001 -0.00001 1.02058 D60 -3.12414 -0.00000 0.00000 -0.00001 -0.00001 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00001 -0.00001 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00001 -0.00001 -1.03103 D63 1.93000 -0.00000 0.00000 -0.00002 -0.00002 1.92998 D64 -1.22227 -0.00000 0.00000 -0.00002 -0.00002 -1.22229 D65 -2.17095 -0.00000 0.00000 -0.00003 -0.00003 -2.17097 D66 0.95997 -0.00000 0.00000 -0.00003 -0.00003 0.95994 D67 -0.10474 -0.00000 0.00000 -0.00003 -0.00003 -0.10477 D68 3.02617 -0.00000 0.00000 -0.00003 -0.00003 3.02615 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00001 -0.00001 3.13087 D71 -3.13994 0.00000 0.00000 0.00001 0.00001 -3.13993 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D74 0.01624 0.00000 0.00000 0.00001 0.00001 0.01625 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92626 -0.00000 0.00000 -0.00009 -0.00009 -2.92635 D90 0.21695 -0.00000 0.00000 -0.00008 -0.00008 0.21687 D91 0.23000 -0.00000 0.00000 -0.00009 -0.00009 0.22990 D92 -2.90997 -0.00000 0.00000 -0.00009 -0.00009 -2.91006 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D102 0.02402 -0.00000 0.00000 -0.00001 -0.00001 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00001 -0.00001 -3.11920 D105 3.13283 0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00001 0.00001 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000426 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-9.586286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763222 -1.701225 2.596213 2 9 0 -3.549693 -1.000033 1.766470 3 9 0 -6.991839 -0.956893 -1.399065 4 8 0 -0.814825 0.236557 -1.265574 5 7 0 -2.119274 2.019135 0.700725 6 7 0 1.555795 -1.052660 0.249861 7 7 0 -1.848958 2.725795 -0.421517 8 7 0 -3.658879 3.572121 0.623467 9 7 0 8.633217 0.990159 -1.670556 10 6 0 -1.514163 -0.222340 -0.134538 11 6 0 -0.878702 -1.580814 0.288862 12 6 0 -1.367267 0.817529 1.004095 13 6 0 -2.998761 -0.433022 -0.467691 14 6 0 -0.818950 -2.561830 -0.886507 15 6 0 0.489523 -1.408343 0.897838 16 6 0 -3.943041 -0.806202 0.487300 17 6 0 -3.470905 -0.247385 -1.767006 18 6 0 2.659056 -0.984232 1.074824 19 6 0 -5.286129 -0.988532 0.208091 20 6 0 -4.810056 -0.419697 -2.100292 21 6 0 -3.203919 2.529729 1.300503 22 6 0 2.417624 -1.300311 2.383231 23 6 0 -5.695378 -0.787368 -1.100706 24 6 0 3.954111 -0.573981 0.498410 25 6 0 -2.799313 3.644599 -0.421953 26 6 0 5.152291 -0.726535 1.207342 27 6 0 3.990563 -0.017088 -0.785852 28 6 0 6.357730 -0.323879 0.655570 29 6 0 5.190602 0.387071 -1.349198 30 6 0 6.379805 0.236045 -0.627293 31 6 0 7.626009 0.652819 -1.204378 32 1 0 -1.530172 -1.997605 1.061730 33 1 0 -0.313128 1.081637 1.107660 34 1 0 -1.735335 0.429374 1.952658 35 1 0 -0.160353 -2.178850 -1.666802 36 1 0 -1.815112 -2.714644 -1.308411 37 1 0 -0.436371 -3.527036 -0.546637 38 1 0 -1.012737 1.183359 -1.366017 39 1 0 -2.758107 0.033526 -2.532412 40 1 0 -5.983028 -1.275084 0.985199 41 1 0 -5.163952 -0.273155 -3.113416 42 1 0 -3.613315 2.120594 2.212701 43 1 0 3.102542 -1.307129 3.218092 44 1 0 -2.866905 4.390576 -1.200565 45 1 0 5.152793 -1.174098 2.194919 46 1 0 3.064288 0.097037 -1.336195 47 1 0 7.280726 -0.446788 1.210499 48 1 0 5.210269 0.819914 -2.342907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447626 0.000000 3 F 8.755412 4.676627 0.000000 4 O 4.599851 4.266374 6.292666 0.000000 5 N 5.073730 3.506748 6.083399 2.957280 0.000000 6 N 2.560112 5.326244 8.705755 3.094909 4.810960 7 N 5.960595 4.643445 6.400548 2.824566 1.353465 8 N 7.159252 4.714124 5.975887 4.773166 2.188177 9 N 9.348030 12.813949 15.748240 9.486697 11.058835 10 C 3.851050 2.891715 5.669526 1.406735 2.467394 11 C 2.834481 3.107221 6.372505 2.392318 3.829919 12 C 3.663052 2.940702 6.368638 2.407098 1.449622 13 C 5.014815 2.369916 4.133590 2.419614 2.855130 14 C 3.920873 4.115149 6.398679 2.823947 5.019501 15 C 1.745041 4.151687 7.839027 3.014526 4.311877 16 C 5.234262 1.352246 3.588349 3.734388 3.369600 17 C 6.251333 3.613604 3.610506 2.745979 3.612993 18 C 2.534342 6.247174 9.962963 4.362985 5.656200 19 C 6.542607 2.333214 2.343800 4.864678 4.395192 20 C 7.400061 4.108181 2.353821 4.133920 4.586273 21 C 5.942899 3.577137 5.813135 4.189411 1.340483 22 C 1.715558 6.006616 10.147004 5.111210 5.867964 23 C 7.497724 3.587463 1.341107 4.989529 4.889799 24 C 3.981611 7.622110 11.115792 5.148918 6.606904 25 C 7.097804 5.188918 6.301249 4.032944 2.089257 26 C 4.705625 8.724216 12.422814 6.530646 7.789161 27 C 4.968944 8.020971 11.039583 4.835930 6.609555 28 C 6.079613 9.992412 13.521583 7.446504 8.794961 29 C 6.287204 9.382121 12.256451 6.007895 7.765315 30 C 6.759438 10.288484 13.446917 7.222887 8.785066 31 C 8.190473 11.681360 14.707500 8.451313 10.023312 32 H 2.775272 2.360142 6.080164 3.304473 4.075728 33 H 3.334463 3.904194 7.419194 2.568676 2.075250 34 H 3.346103 2.317275 6.386440 3.352840 2.059632 35 H 4.387985 4.966345 6.945074 2.534464 5.202464 36 H 4.787579 3.924735 5.467760 3.116407 5.151485 37 H 3.827547 4.629144 7.092702 3.850289 5.928581 38 H 5.212880 4.584301 6.350703 0.972467 2.488849 39 H 6.458476 4.491685 4.493316 2.328615 3.847587 40 H 6.949019 2.570440 2.608382 5.836211 5.085410 41 H 8.352882 5.191095 2.597627 4.752813 5.391876 42 H 5.823012 3.153012 5.824964 4.845569 2.128033 43 H 2.452440 6.815698 11.105734 6.150772 6.683452 44 H 8.043842 6.190974 6.756472 4.633696 3.130111 45 H 4.439283 8.714765 12.667122 7.041123 8.081603 46 H 4.898212 7.387478 10.111400 3.882264 5.891759 47 H 6.780241 10.858782 14.518131 8.493282 9.731425 48 H 7.108254 9.845614 12.366864 6.148391 8.026459 6 7 8 9 10 6 N 0.000000 7 N 5.130284 0.000000 8 N 6.980043 2.254789 0.000000 9 N 7.612556 10.698061 12.768112 0.000000 10 C 3.203410 2.980931 4.424061 10.334351 0.000000 11 C 2.491434 4.471344 5.864647 10.046184 1.558374 12 C 3.551165 2.430201 3.603351 10.353417 1.548997 13 C 4.652184 3.361891 4.203279 11.780291 1.536037 14 C 3.034525 5.407043 6.926079 10.127922 2.553819 15 C 1.297429 4.929533 6.487645 8.869566 2.546990 16 C 5.509476 4.205490 4.389647 12.885865 2.574302 17 C 5.475759 3.644291 4.509803 12.167604 2.548415 18 C 1.379286 6.027066 7.802588 6.864833 4.411212 19 C 6.842352 5.099684 4.860044 14.184242 3.864217 20 C 6.815271 4.634707 4.967764 13.523829 3.842662 21 C 6.049152 2.199935 1.323611 12.301026 3.533908 22 C 2.314162 6.502297 7.985065 7.766147 4.791673 23 C 7.380645 5.253433 5.111286 14.449669 4.328429 24 C 2.458216 6.738724 8.669684 5.389340 5.516003 25 C 6.440694 1.321883 1.355364 11.802873 4.085026 26 C 3.736029 7.974287 9.821206 4.831788 6.818832 27 C 2.841338 6.461900 8.566362 4.832337 5.546922 28 C 4.873838 8.821017 10.747665 3.509330 7.912097 29 C 4.223936 7.475669 9.609853 3.509783 6.841101 30 C 5.069638 8.599636 10.652182 2.595178 7.922604 31 C 6.470778 9.730627 11.798816 1.159995 9.244090 32 H 3.327949 4.961064 5.978738 10.940136 2.140766 33 H 2.963767 2.720370 4.198929 9.368241 2.164693 34 H 3.990925 3.305022 3.917095 10.997683 2.197735 35 H 2.808392 5.334573 7.110463 9.347166 2.829940 36 H 4.068589 5.512359 6.830449 11.091632 2.771303 37 H 3.275007 6.411626 7.883636 10.194394 3.500353 38 H 3.769376 1.992600 4.082438 9.652694 1.934931 39 H 5.246961 3.539879 4.826243 11.463865 2.713423 40 H 7.577866 5.922535 5.387756 15.027274 4.725763 41 H 7.554751 5.218161 5.569173 13.929812 4.711396 42 H 6.375107 3.227744 2.152828 12.897097 3.924960 43 H 3.356721 7.350414 8.732467 7.730768 5.807827 44 H 7.161902 2.101102 2.150392 12.001522 4.923954 45 H 4.091013 8.430861 10.131220 5.633760 7.126044 46 H 2.472434 5.646857 7.817766 5.649994 4.744280 47 H 5.836500 9.802034 11.669241 3.492066 8.899976 48 H 4.856353 7.560213 9.748632 3.492507 7.154102 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526747 2.528202 0.000000 14 C 1.532141 3.910895 3.075518 0.000000 15 C 1.507526 2.900598 3.870923 2.495299 0.000000 16 C 3.166951 3.088396 1.393892 3.837906 4.492075 17 C 3.567092 3.638452 1.394848 3.628333 4.912658 18 C 3.672788 4.411647 5.890168 4.293269 2.217672 19 C 4.447779 4.387819 2.448943 4.860978 5.831822 20 C 4.744660 4.797993 2.438514 4.689449 6.168609 21 C 4.829764 2.528393 3.456371 6.032832 5.414062 22 C 3.915460 4.551118 6.182005 4.770537 2.436317 23 C 5.075512 5.073305 2.792491 5.193664 6.529379 24 C 4.941022 5.523503 7.021086 5.352723 3.585955 25 C 5.612392 3.475153 4.082752 6.531264 6.171751 26 C 6.160055 6.702991 8.326557 6.588492 4.722506 27 C 5.225895 5.710240 7.008914 5.442173 4.126461 28 C 7.353931 7.816640 9.424307 7.674057 5.972488 29 C 6.587280 6.980612 8.277396 6.710053 5.511155 30 C 7.538318 7.938305 9.403756 7.727701 6.302814 31 C 8.919024 9.261939 10.705490 9.041700 7.719918 32 H 1.093368 2.820433 2.635110 2.149376 2.110274 33 H 2.842348 1.091645 3.462448 4.184185 2.624552 34 H 2.746433 1.088995 2.863226 4.224680 3.072433 35 H 2.167554 4.191494 3.541517 1.090542 2.755611 36 H 2.171109 4.245526 2.704372 1.092563 3.447506 37 H 2.163676 4.706016 4.018083 1.092474 2.726288 38 H 3.224475 2.424243 2.713663 3.780730 3.754829 39 H 3.754709 3.880203 2.130412 3.633897 4.938897 40 H 5.160669 5.068001 3.424296 5.641516 6.474512 41 H 5.625730 5.705988 3.422494 5.392235 7.024285 42 H 4.987955 2.864164 3.752750 6.272055 5.569160 43 H 4.950313 5.421730 7.181571 5.813786 3.495954 44 H 6.467522 4.458263 4.880737 7.254565 7.021138 45 H 6.338564 6.920681 8.607353 6.861683 4.845965 46 H 4.582921 5.063077 6.147832 4.727720 3.726458 47 H 8.289251 8.742362 10.415583 8.629923 6.866060 48 H 7.054450 7.380137 8.513194 7.064614 6.144347 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630578 6.796717 0.000000 19 C 1.383866 2.783046 7.992322 0.000000 20 C 2.756217 1.390718 8.135582 2.424634 0.000000 21 C 3.512270 4.146475 6.839103 4.231681 4.779561 22 C 6.655582 7.280652 1.367525 8.011008 8.550837 23 C 2.364911 2.384075 8.635291 1.385966 1.384972 24 C 7.900574 7.769790 1.475712 9.254089 9.142629 25 C 4.684494 4.172258 7.311649 5.295952 4.835122 26 C 9.124137 9.134323 2.510018 10.489412 10.501569 27 C 8.073766 7.529223 2.484028 9.380225 8.907342 28 C 10.313430 10.123082 3.780480 11.671394 11.503191 29 C 9.392554 8.694758 3.763653 10.680793 10.061222 30 C 10.435025 9.928199 4.269690 11.759739 11.305428 31 C 11.782761 11.147575 5.704851 13.092456 12.514339 32 H 2.751609 3.851164 4.310073 3.981726 4.821391 33 H 4.138242 4.472310 3.619775 5.461278 5.724274 34 H 2.923678 4.160061 4.698888 4.202631 5.157639 35 H 4.564323 3.834104 4.110072 5.586202 4.990217 36 H 3.375620 3.006547 5.356521 4.162595 3.855326 37 H 4.557268 4.631825 4.321650 5.525737 5.585563 38 H 3.997477 2.872353 4.913066 5.045473 4.186714 39 H 3.350802 1.082976 6.587385 3.865986 2.145374 40 H 2.151581 3.865431 8.647442 1.082440 3.409956 41 H 3.839260 2.163306 8.902047 3.399868 1.083115 42 H 3.413483 4.633106 7.090652 4.059979 5.146569 43 H 7.572873 8.317720 2.212361 8.918039 9.575069 44 H 5.568973 4.711301 8.037550 6.063972 5.265365 45 H 9.262047 9.535398 2.740326 10.627935 10.875491 46 H 7.296824 6.558428 2.673269 8.561118 7.928188 47 H 11.252784 11.158085 4.654792 12.618405 12.535911 48 H 9.717892 8.765477 4.630823 10.952280 10.099625 21 22 23 24 25 21 C 0.000000 22 C 6.887906 0.000000 23 C 4.793361 8.844305 0.000000 24 C 7.843071 2.537892 9.783421 0.000000 25 C 2.091290 7.716063 5.337623 8.015748 0.000000 26 C 8.968734 3.031557 11.090659 1.400534 9.218971 27 C 7.911998 3.763494 9.721620 1.400282 7.722874 28 C 9.999207 4.411651 12.189205 2.421701 10.037993 29 C 9.059795 4.946483 10.951969 2.422021 8.678135 30 C 10.041172 5.207929 12.127717 2.794162 9.793703 31 C 11.273179 6.619133 13.399412 4.229346 10.874295 32 H 4.832721 4.221099 4.846622 5.693978 5.970469 33 H 3.238955 3.841584 6.110538 4.617530 3.884534 34 H 2.644530 4.519322 5.146401 5.957462 4.136242 35 H 6.343414 4.880631 5.735258 4.918593 6.513548 36 H 6.019855 5.791771 4.337510 6.413343 6.495723 37 H 6.910546 4.657007 5.955663 5.393421 7.551912 38 H 3.704635 5.656223 5.087364 5.588731 3.184464 39 H 4.595761 7.261602 3.369155 7.389778 4.182772 40 H 4.722232 8.516225 2.161391 9.973727 6.026558 41 H 5.583957 9.420641 2.144255 9.811975 5.308887 42 H 1.080325 6.935698 4.875438 8.213736 3.150649 43 H 7.626931 1.079885 9.814559 2.942676 8.520648 44 H 3.135550 8.553131 5.900961 8.605789 1.080411 45 H 9.184386 2.744547 11.344316 2.162203 9.659392 46 H 7.222228 4.025529 8.807348 2.146585 6.913961 47 H 10.899336 5.074796 13.184723 3.404353 11.000524 48 H 9.327190 5.884777 11.093221 3.404991 8.707602 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407841 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803832 6.149351 8.073742 7.527819 8.391050 33 H 5.757624 4.828492 6.832291 6.067093 6.965661 34 H 7.023604 6.362757 8.230888 7.672851 8.517571 35 H 6.212416 4.762288 7.163780 5.942857 7.048827 36 H 7.669830 6.423063 8.738897 7.661745 8.736541 37 H 6.492488 5.654618 7.606926 6.901244 7.786369 38 H 6.948198 5.177902 7.789888 6.254261 7.489512 39 H 8.782816 6.971196 9.663822 8.044065 9.336591 40 H 11.151036 10.207433 12.381751 11.535259 12.558793 41 H 11.193720 9.449246 12.122581 10.524503 11.819408 42 H 9.271071 8.448666 10.383730 9.654076 10.558387 43 H 2.929450 4.299344 4.257880 5.300042 5.282880 44 H 9.812765 8.162374 10.524505 8.998532 10.153345 45 H 1.084260 3.402124 2.131745 3.872911 3.385106 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280055 3.311349 0.000000 34 H 9.881881 2.593467 1.778241 0.000000 35 H 8.298170 3.058453 4.283894 4.731162 0.000000 36 H 10.024241 2.492569 4.743953 4.530539 1.775879 37 H 9.105262 2.474349 4.898137 4.856641 1.774418 38 H 8.656532 4.034876 2.572718 3.479116 3.481591 39 H 10.486996 4.307107 4.508501 4.617209 3.520257 40 H 13.918224 4.511743 6.141408 4.678040 6.461690 41 H 12.964758 5.797407 6.571410 6.157440 5.546203 42 H 11.838632 4.756447 3.632049 2.540602 6.742307 43 H 6.622793 5.156423 4.671930 5.293564 5.938735 44 H 11.138766 6.907510 4.774805 5.187908 7.120405 45 H 4.583627 6.828199 6.012218 7.076448 6.644692 46 H 4.597344 5.589869 4.283550 5.827811 3.960717 47 H 2.675815 8.947574 7.746823 9.088884 8.163857 48 H 2.675812 8.059995 6.517886 8.175930 6.188157 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980144 4.815744 0.000000 39 H 3.152753 4.691626 2.393514 0.000000 40 H 4.970362 6.179256 6.022952 4.948349 0.000000 41 H 4.520358 6.286979 4.733647 2.493934 4.298068 42 H 6.245902 7.042914 4.522017 5.253887 4.318905 43 H 6.830348 5.623618 6.644705 8.319427 9.355984 44 H 7.183457 8.308050 3.708310 4.557361 6.825503 45 H 7.949736 6.655164 7.500108 9.294533 11.201792 46 H 5.631596 5.100189 4.219374 5.944347 9.440631 47 H 9.706820 8.492882 8.836138 10.724656 13.291501 48 H 7.932167 7.348953 6.309692 8.009329 11.864030 41 42 43 44 45 41 H 0.000000 42 H 6.041691 0.000000 43 H 10.463844 7.606763 0.000000 44 H 5.539478 4.166573 9.360699 0.000000 45 H 11.637239 9.364826 2.295236 10.334915 0.000000 46 H 8.426120 7.828144 4.765992 7.323382 4.294927 47 H 13.175598 11.237259 4.714640 11.497293 2.454823 48 H 10.460065 10.015038 6.315975 8.904792 4.956939 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833777 0.0627171 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234138752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8812971387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000004 -0.000003 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3054 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2407 765. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000642 -0.000003360 -0.000002137 2 9 0.000000459 -0.000002270 -0.000000384 3 9 -0.000000017 0.000001994 0.000000590 4 8 -0.000000044 0.000001406 0.000000865 5 7 0.000000596 -0.000001050 0.000002984 6 7 0.000000131 -0.000000113 -0.000001864 7 7 -0.000000092 0.000000793 0.000004351 8 7 0.000000612 -0.000000363 0.000006075 9 7 -0.000000109 0.000002054 -0.000000618 10 6 0.000000095 0.000000276 -0.000000182 11 6 -0.000000011 -0.000000604 -0.000001845 12 6 0.000000266 -0.000001331 0.000001950 13 6 0.000000042 0.000000699 0.000000235 14 6 -0.000000275 0.000001269 -0.000003040 15 6 0.000000136 -0.000001327 -0.000001859 16 6 -0.000000447 -0.000000653 -0.000000006 17 6 -0.000000306 0.000002295 0.000000671 18 6 -0.000000016 -0.000001823 -0.000002022 19 6 0.000000554 -0.000000159 0.000000384 20 6 -0.000000617 0.000002889 0.000000743 21 6 -0.000000069 -0.000001555 0.000004189 22 6 0.000000447 -0.000003167 -0.000002019 23 6 -0.000000713 0.000001650 -0.000000060 24 6 0.000000195 -0.000000627 -0.000001417 25 6 -0.000000340 0.000000300 0.000005141 26 6 0.000000320 -0.000001940 -0.000001851 27 6 -0.000000157 0.000000963 -0.000000879 28 6 0.000000386 -0.000000947 -0.000001807 29 6 -0.000000326 0.000001698 -0.000000718 30 6 -0.000000079 0.000000639 -0.000000983 31 6 -0.000000699 0.000001081 -0.000000644 32 1 0.000000095 -0.000001304 -0.000002264 33 1 0.000000278 -0.000001492 0.000001647 34 1 0.000000507 -0.000002582 0.000001112 35 1 -0.000000403 0.000002189 -0.000002791 36 1 -0.000000335 0.000001768 -0.000003032 37 1 -0.000000230 0.000000737 -0.000004408 38 1 -0.000000414 0.000001765 0.000001865 39 1 -0.000000671 0.000003329 0.000000713 40 1 0.000000101 -0.000001154 -0.000000254 41 1 -0.000000675 0.000004203 0.000000919 42 1 0.000000706 -0.000002943 0.000003724 43 1 0.000000710 -0.000004394 -0.000002327 44 1 -0.000000095 0.000001614 0.000006589 45 1 0.000000462 -0.000003103 -0.000002733 46 1 -0.000000327 0.000001620 -0.000000457 47 1 0.000000244 -0.000001849 -0.000002177 48 1 -0.000000516 0.000002880 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006589 RMS 0.000001819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000104 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 2.68D-11 DEPred=-9.59D-11 R=-2.80D-01 Trust test=-2.80D-01 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.66433289D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60563 0.39437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92108 A15 1.94511 -0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85604 0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 -0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 0.00000 -0.00000 3.12250 D5 -2.84315 -0.00000 -0.00001 -0.00000 -0.00002 -2.84317 D6 -0.75740 -0.00000 -0.00001 -0.00001 -0.00002 -0.75742 D7 1.35578 0.00000 -0.00001 -0.00000 -0.00001 1.35576 D8 3.03743 -0.00000 0.00000 0.00000 0.00001 3.03743 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02797 0.00000 0.00001 0.00000 0.00001 -1.02796 D11 1.05839 0.00000 0.00001 0.00000 0.00001 1.05840 D12 3.12151 0.00000 0.00001 0.00000 0.00001 3.12153 D13 1.97334 0.00000 0.00002 0.00000 0.00002 1.97336 D14 -2.22349 0.00000 0.00002 0.00000 0.00002 -2.22347 D15 -0.16037 0.00000 0.00002 0.00000 0.00002 -0.16035 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02901 -0.00000 -0.00001 -0.00000 -0.00001 -3.02901 D19 0.11912 -0.00000 -0.00001 -0.00000 -0.00001 0.11912 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92120 0.00000 0.00001 -0.00000 0.00001 -0.92119 D31 1.25049 0.00000 0.00001 -0.00000 0.00001 1.25049 D32 -2.98704 0.00000 0.00001 -0.00000 0.00001 -2.98704 D33 -2.99201 0.00000 0.00001 0.00000 0.00001 -2.99201 D34 -0.82032 0.00000 0.00001 -0.00000 0.00001 -0.82032 D35 1.22533 0.00000 0.00001 0.00000 0.00001 1.22534 D36 1.17483 0.00000 0.00001 -0.00000 0.00001 1.17483 D37 -2.93667 0.00000 0.00001 -0.00000 0.00001 -2.93666 D38 -0.89102 0.00000 0.00001 -0.00000 0.00001 -0.89101 D39 1.23014 0.00000 0.00000 0.00000 0.00000 1.23014 D40 -0.85401 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96121 0.00000 0.00000 0.00000 0.00001 -2.96120 D42 -2.99825 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20079 -0.00000 0.00000 0.00000 0.00000 1.20079 D44 -0.90641 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 -0.00000 0.00000 0.00000 0.00000 -0.88804 D46 -2.97219 -0.00000 0.00000 0.00000 0.00000 -2.97219 D47 1.20380 -0.00000 0.00000 0.00000 0.00000 1.20380 D48 -3.07157 -0.00000 0.00001 0.00000 0.00001 -3.07156 D49 0.06356 -0.00000 0.00001 0.00000 0.00001 0.06357 D50 1.14874 0.00000 0.00001 0.00000 0.00001 1.14875 D51 -1.99931 0.00000 0.00001 0.00000 0.00001 -1.99930 D52 -0.96995 0.00000 0.00001 0.00000 0.00001 -0.96994 D53 2.16518 0.00000 0.00001 0.00000 0.00001 2.16519 D54 1.11855 -0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98383 -0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02058 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 0.00000 1.05666 D62 -1.03103 -0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.92998 0.00000 0.00001 -0.00000 0.00001 1.92998 D64 -1.22229 0.00000 0.00001 -0.00000 0.00001 -1.22229 D65 -2.17097 -0.00000 0.00001 -0.00000 0.00001 -2.17097 D66 0.95994 0.00000 0.00001 -0.00000 0.00001 0.95995 D67 -0.10477 0.00000 0.00001 -0.00000 0.00001 -0.10476 D68 3.02615 0.00000 0.00001 -0.00000 0.00001 3.02615 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92635 0.00000 0.00003 -0.00000 0.00003 -2.92632 D90 0.21687 0.00000 0.00003 -0.00000 0.00003 0.21690 D91 0.22990 0.00000 0.00004 -0.00000 0.00003 0.22994 D92 -2.91006 0.00000 0.00004 -0.00000 0.00003 -2.91003 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13066 0.00000 0.00000 -0.00000 0.00000 -3.13066 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01140 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.018502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763219 -1.701230 2.596210 2 9 0 -3.549690 -1.000000 1.766477 3 9 0 -6.991841 -0.956907 -1.399052 4 8 0 -0.814827 0.236548 -1.265587 5 7 0 -2.119266 2.019138 0.700713 6 7 0 1.555792 -1.052658 0.249859 7 7 0 -1.848969 2.725788 -0.421541 8 7 0 -3.658860 3.572137 0.623477 9 7 0 8.633216 0.990173 -1.670537 10 6 0 -1.514162 -0.222342 -0.134546 11 6 0 -0.878704 -1.580815 0.288858 12 6 0 -1.367258 0.817533 1.004082 13 6 0 -2.998763 -0.433024 -0.467693 14 6 0 -0.818951 -2.561834 -0.886508 15 6 0 0.489520 -1.408345 0.897835 16 6 0 -3.943042 -0.806187 0.487306 17 6 0 -3.470908 -0.247408 -1.767010 18 6 0 2.659052 -0.984234 1.074823 19 6 0 -5.286129 -0.988520 0.208102 20 6 0 -4.810060 -0.419724 -2.100291 21 6 0 -3.203893 2.529746 1.300511 22 6 0 2.417620 -1.300316 2.383229 23 6 0 -5.695380 -0.787377 -1.100699 24 6 0 3.954108 -0.573980 0.498413 25 6 0 -2.799318 3.644597 -0.421964 26 6 0 5.152291 -0.726570 1.207332 27 6 0 3.990556 -0.017048 -0.785833 28 6 0 6.357730 -0.323909 0.655564 29 6 0 5.190596 0.387115 -1.349175 30 6 0 6.379802 0.236053 -0.627283 31 6 0 7.626007 0.652829 -1.204363 32 1 0 -1.530177 -1.997602 1.061726 33 1 0 -0.313118 1.081639 1.107637 34 1 0 -1.735318 0.429383 1.952650 35 1 0 -0.160351 -2.178858 -1.666802 36 1 0 -1.815113 -2.714645 -1.308415 37 1 0 -0.436378 -3.527040 -0.546634 38 1 0 -1.012749 1.183346 -1.366041 39 1 0 -2.758111 0.033488 -2.532422 40 1 0 -5.983029 -1.275059 0.985214 41 1 0 -5.163956 -0.273200 -3.113418 42 1 0 -3.613272 2.120621 2.212721 43 1 0 3.102539 -1.307135 3.218091 44 1 0 -2.866921 4.390569 -1.200581 45 1 0 5.152795 -1.174165 2.194894 46 1 0 3.064279 0.097104 -1.336165 47 1 0 7.280729 -0.446846 1.210482 48 1 0 5.210262 0.819986 -2.342872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447624 0.000000 3 F 8.755403 4.676627 0.000000 4 O 4.599857 4.266373 6.292667 0.000000 5 N 5.073733 3.506731 6.083407 2.957283 0.000000 6 N 2.560113 5.326242 8.705752 3.094909 4.810951 7 N 5.960607 4.643423 6.400540 2.824567 1.353465 8 N 7.159249 4.714107 5.975921 4.773180 2.188177 9 N 9.348028 12.813940 15.748246 9.486699 11.058819 10 C 3.851052 2.891715 5.669526 1.406735 2.467395 11 C 2.834481 3.107229 6.372500 2.392318 3.829919 12 C 3.663055 2.940694 6.368644 2.407098 1.449622 13 C 5.014813 2.369915 4.133590 2.419615 2.855132 14 C 3.920871 4.115166 6.398676 2.823943 5.019501 15 C 1.745042 4.151687 7.839021 3.014529 4.311874 16 C 5.234259 1.352246 3.588348 3.734388 3.369594 17 C 6.251329 3.613604 3.610506 2.745980 3.613008 18 C 2.534341 6.247169 9.962959 4.362988 5.656194 19 C 6.542601 2.333214 2.343800 4.864678 4.395190 20 C 7.400055 4.108181 2.353821 4.133922 4.586288 21 C 5.942893 3.577123 5.813170 4.189422 1.340483 22 C 1.715558 6.006610 10.146997 5.111216 5.867962 23 C 7.497717 3.587463 1.341107 4.989530 4.889806 24 C 3.981610 7.622104 11.115791 5.148921 6.606895 25 C 7.097811 5.188894 6.301254 4.032953 2.089257 26 C 4.705625 8.724213 12.422812 6.530653 7.789167 27 C 4.968943 8.020960 11.039585 4.835926 6.609524 28 C 6.079612 9.992408 13.521583 7.446510 8.794963 29 C 6.287203 9.382110 12.256455 6.007892 7.765284 30 C 6.759437 10.288476 13.446919 7.222889 8.785051 31 C 8.190471 11.681351 14.707504 8.451315 10.023297 32 H 2.775273 2.360152 6.080152 3.304472 4.075728 33 H 3.334473 3.904190 7.419199 2.568673 2.075250 34 H 3.346097 2.317270 6.386450 3.352840 2.059632 35 H 4.387981 4.966360 6.945078 2.534462 5.202465 36 H 4.787577 3.924758 5.467757 3.116399 5.151486 37 H 3.827542 4.629160 7.092693 3.850287 5.928581 38 H 5.212895 4.584293 6.350695 0.972467 2.488855 39 H 6.458473 4.491685 4.493315 2.328617 3.847609 40 H 6.949013 2.570441 2.608380 5.836212 5.085404 41 H 8.352875 5.191095 2.597628 4.752814 5.391896 42 H 5.822996 3.153007 5.825016 4.845581 2.128032 43 H 2.452441 6.815692 11.105727 6.150778 6.683452 44 H 8.043852 6.190949 6.756468 4.633704 3.130110 45 H 4.439283 8.714764 12.667116 7.041132 8.081623 46 H 4.898210 7.387464 10.111402 3.882253 5.891709 47 H 6.780241 10.858780 14.518130 8.493290 9.731437 48 H 7.108252 9.845601 12.366870 6.148385 8.026416 6 7 8 9 10 6 N 0.000000 7 N 5.130286 0.000000 8 N 6.980037 2.254789 0.000000 9 N 7.612556 10.698063 12.768092 0.000000 10 C 3.203407 2.980927 4.424070 10.334348 0.000000 11 C 2.491434 4.471343 5.864652 10.046185 1.558373 12 C 3.551153 2.430202 3.603351 10.353399 1.548998 13 C 4.652182 3.361881 4.203295 11.780291 1.536037 14 C 3.034527 5.407039 6.926091 10.127928 2.553819 15 C 1.297429 4.929537 6.487644 8.869566 2.546990 16 C 5.509474 4.205471 4.389649 12.885863 2.574302 17 C 5.475756 3.644292 4.509842 12.167610 2.548415 18 C 1.379286 6.027074 7.802579 6.864832 4.411210 19 C 6.842350 5.099667 4.860054 14.184241 3.864217 20 C 6.815268 4.634707 4.967809 13.523837 3.842662 21 C 6.049140 2.199935 1.323611 12.300999 3.533917 22 C 2.314163 6.502310 7.985057 7.766144 4.791674 23 C 7.380643 5.253424 5.111317 14.449674 4.328429 24 C 2.458216 6.738730 8.669671 5.389339 5.516001 25 C 6.440694 1.321883 1.355364 11.802870 4.085028 26 C 3.736026 7.974312 9.821210 4.831788 6.818833 27 C 2.841342 6.461882 8.566328 4.832337 5.546913 28 C 4.873836 8.821039 10.747664 3.509329 7.912097 29 C 4.223938 7.475652 9.609818 3.509784 6.841093 30 C 5.069638 8.599639 10.652164 2.595178 7.922600 31 C 6.470778 9.730629 11.798796 1.159995 9.244087 32 H 3.327950 4.961060 5.978741 10.940138 2.140764 33 H 2.963753 2.720376 4.198926 9.368218 2.164692 34 H 3.990908 3.305023 3.917093 10.997657 2.197735 35 H 2.808392 5.334572 7.110477 9.347170 2.829941 36 H 4.068590 5.512350 6.830464 11.091636 2.771302 37 H 3.275013 6.411623 7.883645 10.194405 3.500352 38 H 3.769384 1.992604 4.082451 9.652703 1.934930 39 H 5.246958 3.539893 4.826291 11.463875 2.713424 40 H 7.577865 5.922515 5.387757 15.027272 4.725764 41 H 7.554747 5.218167 5.569229 13.929823 4.711396 42 H 6.375088 3.227743 2.152829 12.897057 3.924971 43 H 3.356721 7.350429 8.732458 7.730763 5.807829 44 H 7.161906 2.101101 2.150392 12.001530 4.923955 45 H 4.091008 8.430899 10.131238 5.633759 7.126049 46 H 2.472440 5.646816 7.817714 5.649994 4.744266 47 H 5.836498 9.802066 11.669251 3.492064 8.899979 48 H 4.856356 7.560181 9.748584 3.492508 7.154092 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528204 0.000000 14 C 1.532141 3.910894 3.075519 0.000000 15 C 1.507526 2.900594 3.870921 2.495299 0.000000 16 C 3.166954 3.088395 1.393893 3.837916 4.492074 17 C 3.567084 3.638460 1.394848 3.628322 4.912653 18 C 3.672788 4.411638 5.890166 4.293269 2.217671 19 C 4.447778 4.387820 2.448943 4.860984 5.831819 20 C 4.744652 4.798002 2.438514 4.689440 6.168604 21 C 4.829768 2.528393 3.456389 6.032843 5.414057 22 C 3.915460 4.551114 6.182003 4.770536 2.436317 23 C 5.075508 5.073310 2.792492 5.193663 6.529374 24 C 4.941022 5.523490 7.021085 5.352725 3.585955 25 C 5.612393 3.475154 4.082752 6.531267 6.171754 26 C 6.160051 6.702991 8.326557 6.588483 4.722504 27 C 5.225899 5.710210 7.008910 5.442190 4.126463 28 C 7.353929 7.816636 9.424308 7.674051 5.972486 29 C 6.587283 6.980583 8.277393 6.710069 5.511156 30 C 7.538318 7.938288 9.403755 7.727705 6.302813 31 C 8.919024 9.261921 10.705489 9.041705 7.719918 32 H 1.093368 2.820435 2.635103 2.149376 2.110275 33 H 2.842349 1.091645 3.462449 4.184182 2.624550 34 H 2.746431 1.088995 2.863231 4.224680 3.072423 35 H 2.167554 4.191492 3.541522 1.090542 2.755610 36 H 2.171109 4.245527 2.704373 1.092563 3.447505 37 H 2.163675 4.706014 4.018082 1.092474 2.726288 38 H 3.224476 2.424248 2.713656 3.780725 3.754838 39 H 3.754699 3.880214 2.130412 3.633878 4.938892 40 H 5.160671 5.068001 3.424296 5.641527 6.474511 41 H 5.625720 5.705998 3.422495 5.392220 7.024279 42 H 4.987960 2.864162 3.752778 6.272068 5.569150 43 H 4.950313 5.421728 7.181570 5.813784 3.495954 44 H 6.467524 4.458263 4.880733 7.254566 7.021143 45 H 6.338557 6.920692 8.607354 6.861663 4.845960 46 H 4.582928 5.063033 6.147825 4.727750 3.726461 47 H 8.289248 8.742365 10.415585 8.629911 6.866058 48 H 7.054456 7.380100 8.513190 7.064638 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630575 6.796716 0.000000 19 C 1.383866 2.783045 7.992317 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512278 4.146513 6.839088 4.231697 4.779603 22 C 6.655578 7.280651 1.367525 8.011002 8.550834 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900570 7.769791 1.475712 9.254086 9.142630 25 C 4.684481 4.172276 7.311653 5.295941 4.835139 26 C 9.124136 9.134324 2.510018 10.489409 10.501570 27 C 8.073760 7.529225 2.484028 9.380222 8.907345 28 C 10.313429 10.123085 3.780480 11.671392 11.503193 29 C 9.392549 8.694761 3.763652 10.680789 10.061227 30 C 10.435022 9.928203 4.269689 11.759737 11.305433 31 C 11.782757 11.147580 5.704850 13.092454 12.514345 32 H 2.751608 3.851151 4.310073 3.981721 4.821378 33 H 4.138242 4.472315 3.619766 5.461279 5.724280 34 H 2.923681 4.160071 4.698870 4.202637 5.157650 35 H 4.564335 3.834101 4.110070 5.586213 4.990216 36 H 3.375634 3.006530 5.356520 4.162605 3.855312 37 H 4.557276 4.631811 4.321652 5.525740 5.585548 38 H 3.997469 2.872347 4.913079 5.045464 4.186708 39 H 3.350802 1.082976 6.587385 3.865986 2.145374 40 H 2.151581 3.865431 8.647437 1.082440 3.409956 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413504 4.633151 7.090627 4.060013 5.146623 43 H 7.572868 8.317719 2.212361 8.918032 9.575066 44 H 5.568956 4.711314 8.037559 6.063955 5.265376 45 H 9.262046 9.535398 2.740325 10.627932 10.875489 46 H 7.296816 6.558429 2.673269 8.561113 7.928191 47 H 11.252784 11.158088 4.654792 12.618404 12.535914 48 H 9.717886 8.765481 4.630823 10.952277 10.099632 21 22 23 24 25 21 C 0.000000 22 C 6.887893 0.000000 23 C 4.793394 8.844300 0.000000 24 C 7.843051 2.537891 9.783420 0.000000 25 C 2.091290 7.716070 5.337626 8.015750 0.000000 26 C 8.968729 3.031558 11.090658 1.400534 9.218992 27 C 7.911959 3.763491 9.721621 1.400282 7.722852 28 C 9.999198 4.411651 12.189206 2.421701 10.038010 29 C 9.059755 4.946480 10.951971 2.422021 8.678113 30 C 10.041147 5.207927 12.127719 2.794161 9.793701 31 C 11.273152 6.619131 13.399415 4.229345 10.874293 32 H 4.832725 4.221100 4.846612 5.693979 5.970467 33 H 3.238950 3.841586 6.110541 4.617515 3.884537 34 H 2.644528 4.519309 5.146410 5.957441 4.136242 35 H 6.343426 4.880628 5.735263 4.918593 6.513555 36 H 6.019871 5.791770 4.337508 6.413344 6.495723 37 H 6.910553 4.657006 5.955656 5.393427 7.551914 38 H 3.704647 5.656239 5.087356 5.588743 3.184473 39 H 4.595803 7.261602 3.369154 7.389781 4.182803 40 H 4.722240 8.516219 2.161390 9.973724 6.026540 41 H 5.584006 9.420637 2.144255 9.811976 5.308914 42 H 1.080325 6.935672 4.875488 8.213706 3.150649 43 H 7.626916 1.079885 9.814554 2.942674 8.520655 44 H 3.135550 8.553143 5.900956 8.605798 1.080411 45 H 9.184395 2.744551 11.344313 2.162202 9.659426 46 H 7.222174 4.025524 8.807348 2.146585 6.913917 47 H 10.899336 5.074798 13.184724 3.404352 11.000552 48 H 9.327139 5.884774 11.093225 3.404991 8.707565 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803830 6.149354 8.073741 7.527822 8.391051 33 H 5.757626 4.828452 6.832288 6.067055 6.965640 34 H 7.023595 6.362721 8.230876 7.672817 8.517547 35 H 6.212404 4.762306 7.163770 5.942873 7.048830 36 H 7.669821 6.423077 8.738890 7.661758 8.736544 37 H 6.492477 5.654645 7.606920 6.901269 7.786378 38 H 6.948219 5.177900 7.789908 6.254260 7.489522 39 H 8.782820 6.971201 9.663827 8.044071 9.336598 40 H 11.151033 10.207428 12.381748 11.535254 12.558790 41 H 11.193721 9.449252 12.122584 10.524511 11.819415 42 H 9.271052 8.448619 10.383706 9.654027 10.558350 43 H 2.929453 4.299338 4.257881 5.300036 5.282876 44 H 9.812794 8.162359 10.524532 8.998518 10.153353 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280032 3.311354 0.000000 34 H 9.881856 2.593469 1.778241 0.000000 35 H 8.298173 3.058453 4.283887 4.731159 0.000000 36 H 10.024244 2.492570 4.743951 4.530543 1.775879 37 H 9.105272 2.474348 4.898135 4.856639 1.774418 38 H 8.656541 4.034875 2.572724 3.479120 3.481588 39 H 10.487004 4.307093 4.508508 4.617219 3.520246 40 H 13.918221 4.511742 6.141409 4.678044 6.461704 41 H 12.964767 5.797391 6.571417 6.157452 5.546197 42 H 11.838593 4.756452 3.632040 2.540598 6.742320 43 H 6.622789 5.156424 4.671934 5.293552 5.938731 44 H 11.138773 6.907507 4.774809 5.187908 7.120412 45 H 4.583627 6.828193 6.012236 7.076450 6.644668 46 H 4.597344 5.589875 4.283490 5.827765 3.960753 47 H 2.675814 8.947572 7.746829 9.088878 8.163841 48 H 2.675812 8.060000 6.517836 8.175889 6.188184 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980131 4.815742 0.000000 39 H 3.152725 4.691605 2.393514 0.000000 40 H 4.970378 6.179264 6.022943 4.948349 0.000000 41 H 4.520336 6.286959 4.733642 2.493933 4.298068 42 H 6.245924 7.042923 4.522029 5.253933 4.318931 43 H 6.830347 5.623617 6.644724 8.319428 9.355977 44 H 7.183453 8.308051 3.708317 4.557390 6.825480 45 H 7.949716 6.655137 7.500136 9.294535 11.201788 46 H 5.631622 5.100233 4.219357 5.944351 9.440626 47 H 9.706807 8.492867 8.836163 10.724662 13.291499 48 H 7.932188 7.348989 6.309682 8.009337 11.864026 41 42 43 44 45 41 H 0.000000 42 H 6.041751 0.000000 43 H 10.463840 7.606733 0.000000 44 H 5.539499 4.166573 9.360712 0.000000 45 H 11.637236 9.364820 2.295248 10.334958 0.000000 46 H 8.426126 7.828084 4.765983 7.323344 4.294927 47 H 13.175601 11.237243 4.714644 11.497331 2.454825 48 H 10.460076 10.014980 6.315967 8.904761 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9233540400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8812373267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2314 1776. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2810 2473. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000003470 -0.000002272 2 9 0.000000391 -0.000002238 -0.000000368 3 9 -0.000000273 0.000002017 0.000000505 4 8 -0.000000239 0.000001631 0.000000681 5 7 0.000000283 -0.000000981 0.000003182 6 7 0.000000102 -0.000000417 -0.000001635 7 7 -0.000000124 0.000000624 0.000004153 8 7 0.000000320 -0.000000774 0.000005694 9 7 -0.000000363 0.000001932 -0.000000557 10 6 -0.000000026 0.000000262 0.000000117 11 6 0.000000049 -0.000000453 -0.000001801 12 6 0.000000284 -0.000001350 0.000001563 13 6 -0.000000079 0.000000688 0.000000220 14 6 -0.000000263 0.000001178 -0.000003085 15 6 0.000000155 -0.000001234 -0.000001830 16 6 0.000000017 -0.000000585 0.000000035 17 6 -0.000000409 0.000002386 0.000000563 18 6 0.000000210 -0.000001550 -0.000001842 19 6 0.000000088 -0.000000152 0.000000055 20 6 -0.000000514 0.000002857 0.000000702 21 6 0.000000314 -0.000001552 0.000004261 22 6 0.000000507 -0.000003213 -0.000002167 23 6 -0.000000346 0.000001575 0.000000297 24 6 0.000000124 -0.000000779 -0.000001521 25 6 0.000000021 0.000000578 0.000005510 26 6 0.000000271 -0.000001804 -0.000002034 27 6 -0.000000172 0.000000917 -0.000000807 28 6 0.000000131 -0.000001077 -0.000001776 29 6 -0.000000316 0.000001601 -0.000000568 30 6 -0.000000129 0.000000624 -0.000001044 31 6 -0.000000234 0.000001339 -0.000000776 32 1 0.000000194 -0.000001406 -0.000002157 33 1 0.000000334 -0.000001497 0.000001621 34 1 0.000000463 -0.000002571 0.000001084 35 1 -0.000000434 0.000002168 -0.000002728 36 1 -0.000000359 0.000001742 -0.000003044 37 1 -0.000000212 0.000000703 -0.000004443 38 1 -0.000000322 0.000001789 0.000001913 39 1 -0.000000577 0.000003398 0.000000790 40 1 0.000000184 -0.000001166 -0.000000194 41 1 -0.000000699 0.000004223 0.000000950 42 1 0.000000592 -0.000002872 0.000003746 43 1 0.000000717 -0.000004362 -0.000002336 44 1 -0.000000158 0.000001635 0.000006581 45 1 0.000000475 -0.000003071 -0.000002620 46 1 -0.000000302 0.000001623 -0.000000469 47 1 0.000000281 -0.000001812 -0.000002134 48 1 -0.000000502 0.000002900 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006581 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000029 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -2.00D-11 DEPred=-4.02D-11 R= 4.98D-01 Trust test= 4.98D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.45853183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987534D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92108 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84317 0.00000 0.00000 -0.00001 -0.00001 -2.84318 D6 -0.75742 -0.00000 0.00000 -0.00001 -0.00001 -0.75743 D7 1.35576 -0.00000 0.00000 -0.00001 -0.00001 1.35576 D8 3.03743 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 0.00000 0.00000 0.00001 0.00001 -1.02795 D11 1.05840 0.00000 0.00000 0.00001 0.00001 1.05841 D12 3.12153 0.00000 0.00000 0.00001 0.00001 3.12153 D13 1.97336 0.00000 0.00000 0.00001 0.00001 1.97337 D14 -2.22347 0.00000 0.00000 0.00001 0.00001 -2.22346 D15 -0.16035 0.00000 0.00000 0.00001 0.00001 -0.16034 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11912 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92119 D31 1.25049 0.00000 0.00000 0.00000 0.00000 1.25050 D32 -2.98704 -0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99201 0.00000 0.00000 0.00000 0.00000 -2.99200 D34 -0.82032 0.00000 0.00000 0.00000 0.00000 -0.82031 D35 1.22534 0.00000 0.00000 0.00000 0.00000 1.22534 D36 1.17483 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 0.00000 0.00000 0.00000 0.00000 -2.93666 D38 -0.89101 0.00000 0.00000 0.00000 0.00000 -0.89101 D39 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20079 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97219 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 0.00000 0.00000 1.20380 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06357 0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14875 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99930 0.00000 0.00000 0.00000 0.00000 -1.99929 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16519 0.00000 0.00000 0.00000 0.00000 2.16520 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92998 -0.00000 0.00000 -0.00000 -0.00000 1.92998 D64 -1.22229 -0.00000 0.00000 -0.00000 -0.00000 -1.22229 D65 -2.17097 -0.00000 0.00000 -0.00000 -0.00000 -2.17097 D66 0.95995 -0.00000 0.00000 -0.00000 -0.00000 0.95995 D67 -0.10476 -0.00000 0.00000 -0.00000 -0.00000 -0.10477 D68 3.02615 0.00000 0.00000 -0.00000 -0.00000 3.02615 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92632 -0.00000 0.00000 -0.00000 -0.00000 -2.92632 D90 0.21690 -0.00000 0.00000 -0.00000 -0.00000 0.21689 D91 0.22994 -0.00000 0.00000 -0.00000 -0.00000 0.22993 D92 -2.91003 -0.00000 0.00000 -0.00000 -0.00000 -2.91003 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.313625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701231 2.596205 2 9 0 -3.549687 -0.999990 1.766480 3 9 0 -6.991845 -0.956905 -1.399042 4 8 0 -0.814830 0.236548 -1.265594 5 7 0 -2.119266 2.019137 0.700710 6 7 0 1.555793 -1.052659 0.249856 7 7 0 -1.848981 2.725783 -0.421548 8 7 0 -3.658859 3.572137 0.623489 9 7 0 8.633220 0.990174 -1.670527 10 6 0 -1.514162 -0.222342 -0.134551 11 6 0 -0.878703 -1.580815 0.288851 12 6 0 -1.367254 0.817533 1.004076 13 6 0 -2.998763 -0.433023 -0.467694 14 6 0 -0.818950 -2.561833 -0.886517 15 6 0 0.489520 -1.408346 0.897830 16 6 0 -3.943041 -0.806182 0.487309 17 6 0 -3.470911 -0.247412 -1.767011 18 6 0 2.659052 -0.984235 1.074822 19 6 0 -5.286129 -0.988513 0.208108 20 6 0 -4.810064 -0.419727 -2.100289 21 6 0 -3.203885 2.529748 1.300520 22 6 0 2.417618 -1.300317 2.383227 23 6 0 -5.695383 -0.787376 -1.100693 24 6 0 3.954108 -0.573981 0.498414 25 6 0 -2.799329 3.644594 -0.421963 26 6 0 5.152290 -0.726566 1.207337 27 6 0 3.990560 -0.017053 -0.785834 28 6 0 6.357730 -0.323905 0.655571 29 6 0 5.190601 0.387109 -1.349174 30 6 0 6.379805 0.236053 -0.627277 31 6 0 7.626011 0.652829 -1.204355 32 1 0 -1.530177 -1.997604 1.061718 33 1 0 -0.313113 1.081641 1.107626 34 1 0 -1.735309 0.429382 1.952646 35 1 0 -0.160348 -2.178856 -1.666808 36 1 0 -1.815111 -2.714642 -1.308425 37 1 0 -0.436378 -3.527039 -0.546644 38 1 0 -1.012757 1.183345 -1.366050 39 1 0 -2.758116 0.033481 -2.532426 40 1 0 -5.983028 -1.275049 0.985222 41 1 0 -5.163962 -0.273206 -3.113415 42 1 0 -3.613254 2.120625 2.212736 43 1 0 3.102535 -1.307136 3.218090 44 1 0 -2.866941 4.390563 -1.200581 45 1 0 5.152791 -1.174157 2.194900 46 1 0 3.064284 0.097094 -1.336170 47 1 0 7.280727 -0.446838 1.210492 48 1 0 5.210269 0.819977 -2.342872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755398 4.676627 0.000000 4 O 4.599859 4.266373 6.292667 0.000000 5 N 5.073730 3.506722 6.083405 2.957284 0.000000 6 N 2.560113 5.326242 8.705754 3.094914 4.810952 7 N 5.960609 4.643410 6.400526 2.824567 1.353465 8 N 7.159243 4.714095 5.975922 4.773185 2.188177 9 N 9.348028 12.813938 15.748253 9.486705 11.058819 10 C 3.851051 2.891715 5.669526 1.406735 2.467395 11 C 2.834481 3.107233 6.372499 2.392318 3.829919 12 C 3.663052 2.940691 6.368644 2.407097 1.449622 13 C 5.014810 2.369916 4.133590 2.419615 2.855131 14 C 3.920872 4.115175 6.398680 2.823942 5.019501 15 C 1.745041 4.151686 7.839020 3.014532 4.311874 16 C 5.234254 1.352246 3.588348 3.734388 3.369588 17 C 6.251326 3.613604 3.610506 2.745980 3.613009 18 C 2.534341 6.247166 9.962959 4.362993 5.656193 19 C 6.542595 2.333214 2.343800 4.864678 4.395184 20 C 7.400051 4.108181 2.353821 4.133922 4.586289 21 C 5.942884 3.577115 5.813177 4.189427 1.340483 22 C 1.715558 6.006605 10.146994 5.111220 5.867960 23 C 7.497712 3.587464 1.341106 4.989530 4.889803 24 C 3.981610 7.622101 11.115793 5.148927 6.606894 25 C 7.097810 5.188880 6.301243 4.032956 2.089256 26 C 4.705624 8.724208 12.422813 6.530658 7.789164 27 C 4.968943 8.020960 11.039590 4.835933 6.609528 28 C 6.079612 9.992403 13.521585 7.446515 8.794961 29 C 6.287203 9.382109 12.256461 6.007899 7.765288 30 C 6.759436 10.288473 13.446925 7.222895 8.785052 31 C 8.190471 11.681348 14.707510 8.451321 10.023297 32 H 2.775273 2.360158 6.080149 3.304472 4.075728 33 H 3.334476 3.904188 7.419198 2.568671 2.075251 34 H 3.346088 2.317268 6.386453 3.352840 2.059632 35 H 4.387981 4.966368 6.945086 2.534461 5.202466 36 H 4.787579 3.924771 5.467762 3.116395 5.151485 37 H 3.827545 4.629170 7.092695 3.850286 5.928581 38 H 5.212900 4.584289 6.350689 0.972467 2.488857 39 H 6.458471 4.491685 4.493315 2.328618 3.847613 40 H 6.949007 2.570441 2.608380 5.836212 5.085397 41 H 8.352871 5.191095 2.597628 4.752814 5.391898 42 H 5.822982 3.153003 5.825033 4.845586 2.128032 43 H 2.452441 6.815685 11.105722 6.150782 6.683449 44 H 8.043853 6.190934 6.756451 4.633706 3.130110 45 H 4.439282 8.714758 12.667115 7.041136 8.081618 46 H 4.898210 7.387465 10.111409 3.882261 5.891716 47 H 6.780240 10.858774 14.518132 8.493295 9.731433 48 H 7.108253 9.845602 12.366879 6.148392 8.026422 6 7 8 9 10 6 N 0.000000 7 N 5.130292 0.000000 8 N 6.980038 2.254789 0.000000 9 N 7.612556 10.698076 12.768095 0.000000 10 C 3.203408 2.980925 4.424072 10.334350 0.000000 11 C 2.491434 4.471342 5.864654 10.046185 1.558374 12 C 3.551151 2.430202 3.603351 10.353395 1.548998 13 C 4.652184 3.361872 4.203297 11.780294 1.536037 14 C 3.034527 5.407036 6.926094 10.127928 2.553819 15 C 1.297429 4.929540 6.487644 8.869566 2.546990 16 C 5.509475 4.205459 4.389644 12.885864 2.574302 17 C 5.475759 3.644286 4.509852 12.167618 2.548415 18 C 1.379286 6.027082 7.802578 6.864832 4.411211 19 C 6.842351 5.099653 4.860049 14.184243 3.864217 20 C 6.815271 4.634697 4.967818 13.523845 3.842662 21 C 6.049138 2.199935 1.323611 12.300995 3.533920 22 C 2.314163 6.502316 7.985052 7.766143 4.791673 23 C 7.380644 5.253411 5.111318 14.449680 4.328429 24 C 2.458217 6.738740 8.669672 5.389339 5.516002 25 C 6.440700 1.321883 1.355364 11.802883 4.085027 26 C 3.736027 7.974320 9.821205 4.831787 6.818834 27 C 2.841341 6.461895 8.566334 4.832337 5.546916 28 C 4.873837 8.821048 10.747661 3.509329 7.912098 29 C 4.223938 7.475667 9.609825 3.509784 6.841095 30 C 5.069638 8.599651 10.652166 2.595178 7.922602 31 C 6.470778 9.730642 11.798799 1.159995 9.244088 32 H 3.327950 4.961059 5.978741 10.940138 2.140764 33 H 2.963750 2.720380 4.198925 9.368211 2.164692 34 H 3.990901 3.305023 3.917092 10.997648 2.197736 35 H 2.808391 5.334570 7.110482 9.347171 2.829942 36 H 4.068590 5.512343 6.830467 11.091636 2.771301 37 H 3.275014 6.411621 7.883647 10.194407 3.500352 38 H 3.769392 1.992604 4.082456 9.652714 1.934929 39 H 5.246961 3.539890 4.826305 11.463885 2.713423 40 H 7.577865 5.922500 5.387747 15.027273 4.725764 41 H 7.554750 5.218159 5.569241 13.929834 4.711396 42 H 6.375083 3.227743 2.152829 12.897045 3.924976 43 H 3.356721 7.350436 8.732451 7.730762 5.807828 44 H 7.161914 2.101101 2.150392 12.001550 4.923954 45 H 4.091009 8.430904 10.131230 5.633759 7.126048 46 H 2.472439 5.646832 7.817726 5.649994 4.744270 47 H 5.836498 9.802074 11.669245 3.492064 8.899979 48 H 4.856356 7.560198 9.748595 3.492508 7.154095 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075521 0.000000 15 C 1.507526 2.900592 3.870921 2.495299 0.000000 16 C 3.166956 3.088394 1.393893 3.837923 4.492074 17 C 3.567082 3.638462 1.394848 3.628321 4.912653 18 C 3.672788 4.411634 5.890166 4.293269 2.217671 19 C 4.447780 4.387819 2.448943 4.860991 5.831818 20 C 4.744650 4.798003 2.438514 4.689440 6.168603 21 C 4.829770 2.528393 3.456395 6.032847 5.414054 22 C 3.915460 4.551110 6.182001 4.770537 2.436317 23 C 5.075508 5.073311 2.792492 5.193666 6.529373 24 C 4.941022 5.523486 7.021086 5.352726 3.585955 25 C 5.612394 3.475154 4.082747 6.531266 6.171757 26 C 6.160052 6.702985 8.326558 6.588485 4.722504 27 C 5.225899 5.710209 7.008914 5.442189 4.126463 28 C 7.353929 7.816631 9.424309 7.674053 5.972486 29 C 6.587284 6.980581 8.277398 6.710068 5.511157 30 C 7.538318 7.938284 9.403758 7.727706 6.302813 31 C 8.919024 9.261917 10.705493 9.041705 7.719918 32 H 1.093368 2.820437 2.635102 2.149376 2.110275 33 H 2.842351 1.091645 3.462449 4.184181 2.624551 34 H 2.746431 1.088995 2.863233 4.224681 3.072417 35 H 2.167554 4.191491 3.541527 1.090542 2.755609 36 H 2.171109 4.245527 2.704376 1.092563 3.447506 37 H 2.163675 4.706015 4.018083 1.092474 2.726289 38 H 3.224477 2.424249 2.713652 3.780723 3.754843 39 H 3.754696 3.880216 2.130412 3.633873 4.938892 40 H 5.160674 5.068000 3.424297 5.641535 6.474510 41 H 5.625718 5.706000 3.422494 5.392218 7.024278 42 H 4.987962 2.864162 3.752788 6.272074 5.569144 43 H 4.950313 5.421723 7.181567 5.813785 3.495954 44 H 6.467523 4.458264 4.880726 7.254565 7.021147 45 H 6.338558 6.920685 8.607353 6.861666 4.845960 46 H 4.582927 5.063034 6.147830 4.727746 3.726462 47 H 8.289248 8.742358 10.415586 8.629914 6.866058 48 H 7.054456 7.380100 8.513196 7.064636 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630574 6.796717 0.000000 19 C 1.383866 2.783045 7.992316 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512277 4.146525 6.839082 4.231698 4.779615 22 C 6.655574 7.280650 1.367525 8.010998 8.550832 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900570 7.769795 1.475712 9.254086 9.142634 25 C 4.684469 4.172275 7.311658 5.295927 4.835136 26 C 9.124134 9.134327 2.510018 10.489408 10.501573 27 C 8.073762 7.529231 2.484028 9.380225 8.907351 28 C 10.313427 10.123090 3.780480 11.671392 11.503198 29 C 9.392552 8.694768 3.763652 10.680793 10.061235 30 C 10.435023 9.928209 4.269689 11.759738 11.305440 31 C 11.782759 11.147587 5.704850 13.092457 12.514353 32 H 2.751608 3.851146 4.310073 3.981720 4.821373 33 H 4.138241 4.472315 3.619763 5.461278 5.724280 34 H 2.923682 4.160074 4.698861 4.202638 5.157653 35 H 4.564342 3.834103 4.110069 5.586221 4.990220 36 H 3.375643 3.006526 5.356520 4.162615 3.855311 37 H 4.557281 4.631808 4.321654 5.525745 5.585546 38 H 3.997464 2.872343 4.913088 5.045459 4.186703 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647436 1.082440 3.409956 41 H 3.839261 2.163305 8.902047 3.399868 1.083115 42 H 3.413511 4.633168 7.090615 4.060023 5.146642 43 H 7.572863 8.317718 2.212361 8.918026 9.575064 44 H 5.568942 4.711309 8.037568 6.063938 5.265368 45 H 9.262043 9.535399 2.740325 10.627928 10.875490 46 H 7.296820 6.558436 2.673269 8.561118 7.928199 47 H 11.252782 11.158092 4.654792 12.618402 12.535918 48 H 9.717890 8.765490 4.630823 10.952283 10.099642 21 22 23 24 25 21 C 0.000000 22 C 6.887884 0.000000 23 C 4.793401 8.844297 0.000000 24 C 7.843046 2.537891 9.783422 0.000000 25 C 2.091290 7.716073 5.337617 8.015758 0.000000 26 C 8.968720 3.031557 11.090658 1.400534 9.218997 27 C 7.911960 3.763491 9.721626 1.400282 7.722866 28 C 9.999189 4.411651 12.189208 2.421701 10.038018 29 C 9.059756 4.946480 10.951977 2.422021 8.678128 30 C 10.041143 5.207926 12.127724 2.794161 9.793713 31 C 11.273148 6.619131 13.399420 4.229344 10.874305 32 H 4.832726 4.221099 4.846609 5.693979 5.970465 33 H 3.238948 3.841585 6.110541 4.617510 3.884538 34 H 2.644526 4.519299 5.146413 5.957432 4.136241 35 H 6.343431 4.880628 5.735269 4.918593 6.513557 36 H 6.019877 5.791771 4.337513 6.413345 6.495720 37 H 6.910556 4.657009 5.955658 5.393428 7.551914 38 H 3.704651 5.656247 5.087351 5.588754 3.184476 39 H 4.595817 7.261603 3.369154 7.389787 4.182809 40 H 4.722237 8.516214 2.161390 9.973723 6.026524 41 H 5.584020 9.420636 2.144255 9.811981 5.308913 42 H 1.080325 6.935656 4.875504 8.213694 3.150649 43 H 7.626905 1.079885 9.814550 2.942674 8.520658 44 H 3.135550 8.553149 5.900941 8.605811 1.080411 45 H 9.184382 2.744550 11.344312 2.162202 9.659428 46 H 7.222180 4.025525 8.807355 2.146585 6.913935 47 H 10.899324 5.074797 13.184725 3.404352 11.000558 48 H 9.327144 5.884774 11.093233 3.404991 8.707584 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803830 6.149354 8.073741 7.527822 8.391051 33 H 5.757620 4.828449 6.832281 6.067051 6.965634 34 H 7.023583 6.362716 8.230864 7.672811 8.517538 35 H 6.212405 4.762304 7.163772 5.942872 7.048830 36 H 7.669823 6.423075 8.738892 7.661757 8.736544 37 H 6.492481 5.654643 7.606924 6.901268 7.786380 38 H 6.948229 5.177913 7.789919 6.254273 7.489534 39 H 8.782825 6.971209 9.663834 8.044081 9.336606 40 H 11.151030 10.207431 12.381746 11.535257 12.558790 41 H 11.193725 9.449260 12.122591 10.524521 11.819424 42 H 9.271035 8.448614 10.383690 9.654022 10.558338 43 H 2.929451 4.299338 4.257880 5.300036 5.282876 44 H 9.812805 8.162378 10.524546 8.998539 10.153371 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280026 3.311359 0.000000 34 H 9.881847 2.593472 1.778241 0.000000 35 H 8.298174 3.058454 4.283884 4.731158 0.000000 36 H 10.024244 2.492571 4.743950 4.530545 1.775879 37 H 9.105273 2.474347 4.898136 4.856639 1.774418 38 H 8.656553 4.034875 2.572725 3.479121 3.481587 39 H 10.487013 4.307088 4.508508 4.617222 3.520245 40 H 13.918222 4.511742 6.141408 4.678046 6.461713 41 H 12.964778 5.797385 6.571417 6.157456 5.546199 42 H 11.838582 4.756455 3.632036 2.540596 6.742326 43 H 6.622788 5.156423 4.671934 5.293541 5.938731 44 H 11.138793 6.907504 4.774811 5.187907 7.120413 45 H 4.583627 6.828193 6.012229 7.076436 6.644671 46 H 4.597344 5.589874 4.283490 5.827763 3.960748 47 H 2.675814 8.947572 7.746822 9.088865 8.163844 48 H 2.675812 8.060000 6.517833 8.175884 6.188181 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980125 4.815741 0.000000 39 H 3.152715 4.691599 2.393511 0.000000 40 H 4.970390 6.179272 6.022937 4.948349 0.000000 41 H 4.520332 6.286955 4.733638 2.493933 4.298068 42 H 6.245935 7.042928 4.522034 5.253950 4.318938 43 H 6.830348 5.623619 6.644731 8.319429 9.355970 44 H 7.183447 8.308050 3.708319 4.557392 6.825459 45 H 7.949719 6.655142 7.500144 9.294538 11.201784 46 H 5.631618 5.100228 4.219372 5.944360 9.440630 47 H 9.706810 8.492872 8.836173 10.724668 13.291496 48 H 7.932186 7.348986 6.309696 8.009348 11.864031 41 42 43 44 45 41 H 0.000000 42 H 6.041772 0.000000 43 H 10.463839 7.606714 0.000000 44 H 5.539493 4.166573 9.360719 0.000000 45 H 11.637238 9.364799 2.295245 10.334965 0.000000 46 H 8.426135 7.828086 4.765984 7.323366 4.294927 47 H 13.175607 11.237223 4.714642 11.497343 2.454825 48 H 10.460088 10.014979 6.315968 8.904787 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833778 0.0627171 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234251409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8813084269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2901 1144. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000604 -0.000003498 -0.000002272 2 9 0.000000385 -0.000002278 -0.000000359 3 9 -0.000000359 0.000001999 0.000000454 4 8 -0.000000218 0.000001626 0.000000643 5 7 0.000000286 -0.000000864 0.000003364 6 7 0.000000042 -0.000000406 -0.000001662 7 7 -0.000000094 0.000000583 0.000004292 8 7 0.000000301 -0.000000677 0.000005691 9 7 -0.000000382 0.000001903 -0.000000544 10 6 -0.000000083 0.000000200 0.000000136 11 6 -0.000000003 -0.000000380 -0.000001787 12 6 0.000000264 -0.000001322 0.000001518 13 6 -0.000000151 0.000000626 0.000000330 14 6 -0.000000273 0.000001205 -0.000003041 15 6 0.000000150 -0.000001208 -0.000001899 16 6 0.000000134 -0.000000539 -0.000000172 17 6 -0.000000395 0.000002382 0.000000606 18 6 0.000000270 -0.000001556 -0.000001764 19 6 0.000000025 -0.000000173 0.000000031 20 6 -0.000000467 0.000002887 0.000000658 21 6 0.000000354 -0.000001810 0.000004089 22 6 0.000000481 -0.000003215 -0.000002170 23 6 -0.000000275 0.000001575 0.000000439 24 6 0.000000086 -0.000000790 -0.000001575 25 6 0.000000011 0.000000668 0.000005439 26 6 0.000000235 -0.000001780 -0.000002029 27 6 -0.000000172 0.000000875 -0.000000753 28 6 0.000000174 -0.000001091 -0.000001767 29 6 -0.000000364 0.000001629 -0.000000614 30 6 -0.000000196 0.000000559 -0.000000954 31 6 -0.000000093 0.000001429 -0.000000871 32 1 0.000000209 -0.000001412 -0.000002168 33 1 0.000000297 -0.000001501 0.000001617 34 1 0.000000477 -0.000002560 0.000001092 35 1 -0.000000435 0.000002166 -0.000002735 36 1 -0.000000361 0.000001742 -0.000003045 37 1 -0.000000205 0.000000692 -0.000004440 38 1 -0.000000268 0.000001792 0.000001900 39 1 -0.000000588 0.000003385 0.000000807 40 1 0.000000200 -0.000001166 -0.000000187 41 1 -0.000000714 0.000004218 0.000000944 42 1 0.000000584 -0.000002868 0.000003748 43 1 0.000000704 -0.000004359 -0.000002328 44 1 -0.000000149 0.000001655 0.000006580 45 1 0.000000488 -0.000003093 -0.000002630 46 1 -0.000000301 0.000001664 -0.000000458 47 1 0.000000283 -0.000001847 -0.000002161 48 1 -0.000000497 0.000002932 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006580 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000034 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -3.23D-11 DEPred=-3.31D-12 R= 9.74D+00 Trust test= 9.74D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.23752480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987531D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 0.00000 0.00000 -2.84317 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75742 D7 1.35576 0.00000 0.00000 0.00000 0.00000 1.35576 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03743 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00001 -0.00001 -1.02796 D11 1.05841 -0.00000 0.00000 -0.00001 -0.00001 1.05840 D12 3.12153 -0.00000 0.00000 -0.00001 -0.00001 3.12153 D13 1.97337 -0.00000 0.00000 -0.00001 -0.00001 1.97336 D14 -2.22346 -0.00000 0.00000 -0.00001 -0.00001 -2.22347 D15 -0.16034 -0.00000 0.00000 -0.00001 -0.00001 -0.16035 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 -0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00000 -0.00000 -2.98704 D33 -2.99200 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 -0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22534 -0.00000 0.00000 -0.00000 -0.00000 1.22534 D36 1.17484 -0.00000 0.00000 -0.00000 -0.00000 1.17483 D37 -2.93666 -0.00000 0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89101 -0.00000 0.00000 -0.00000 -0.00000 -0.89101 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23014 D40 -0.85400 0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20079 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97219 D47 1.20380 -0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06358 -0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14876 0.00000 0.00000 -0.00000 -0.00000 1.14875 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99929 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16520 0.00000 0.00000 0.00000 0.00000 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03103 D63 1.92998 0.00000 0.00000 0.00000 0.00000 1.92998 D64 -1.22229 0.00000 0.00000 0.00000 0.00000 -1.22228 D65 -2.17097 0.00000 0.00000 0.00000 0.00000 -2.17097 D66 0.95995 -0.00000 0.00000 0.00000 0.00000 0.95995 D67 -0.10477 0.00000 0.00000 0.00000 0.00000 -0.10476 D68 3.02615 -0.00000 0.00000 0.00000 0.00000 3.02616 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92632 0.00000 0.00000 0.00002 0.00002 -2.92630 D90 0.21689 0.00000 0.00000 0.00002 0.00002 0.21692 D91 0.22993 0.00000 0.00000 0.00003 0.00003 0.22996 D92 -2.91003 0.00000 0.00000 0.00003 0.00003 -2.91001 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.255351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763217 -1.701232 2.596210 2 9 0 -3.549691 -0.999986 1.766482 3 9 0 -6.991843 -0.956913 -1.399047 4 8 0 -0.814827 0.236540 -1.265591 5 7 0 -2.119260 2.019140 0.700707 6 7 0 1.555791 -1.052660 0.249859 7 7 0 -1.848965 2.725786 -0.421549 8 7 0 -3.658849 3.572143 0.623474 9 7 0 8.633213 0.990184 -1.670530 10 6 0 -1.514162 -0.222344 -0.134549 11 6 0 -0.878706 -1.580817 0.288858 12 6 0 -1.367254 0.817533 1.004077 13 6 0 -2.998763 -0.433025 -0.467692 14 6 0 -0.818954 -2.561839 -0.886506 15 6 0 0.489518 -1.408347 0.897835 16 6 0 -3.943043 -0.806181 0.487309 17 6 0 -3.470909 -0.247419 -1.767011 18 6 0 2.659050 -0.984235 1.074824 19 6 0 -5.286130 -0.988514 0.208107 20 6 0 -4.810061 -0.419736 -2.100291 21 6 0 -3.203884 2.529752 1.300507 22 6 0 2.417619 -1.300317 2.383230 23 6 0 -5.695382 -0.787381 -1.100696 24 6 0 3.954105 -0.573979 0.498414 25 6 0 -2.799311 3.644599 -0.421971 26 6 0 5.152292 -0.726590 1.207324 27 6 0 3.990551 -0.017023 -0.785822 28 6 0 6.357730 -0.323926 0.655557 29 6 0 5.190590 0.387142 -1.349162 30 6 0 6.379799 0.236060 -0.627279 31 6 0 7.626004 0.652839 -1.204358 32 1 0 -1.530179 -1.997602 1.061727 33 1 0 -0.313113 1.081637 1.107628 34 1 0 -1.735312 0.429386 1.952646 35 1 0 -0.160353 -2.178865 -1.666800 36 1 0 -1.815116 -2.714650 -1.308412 37 1 0 -0.436381 -3.527044 -0.546629 38 1 0 -1.012750 1.183338 -1.366050 39 1 0 -2.758112 0.033471 -2.532426 40 1 0 -5.983030 -1.275048 0.985221 41 1 0 -5.163957 -0.273219 -3.113418 42 1 0 -3.613260 2.120629 2.212719 43 1 0 3.102537 -1.307133 3.218091 44 1 0 -2.866914 4.390570 -1.200589 45 1 0 5.152797 -1.174205 2.194876 46 1 0 3.064271 0.097144 -1.336147 47 1 0 7.280732 -0.446881 1.210468 48 1 0 5.210253 0.820032 -2.342851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447625 0.000000 3 F 8.755401 4.676627 0.000000 4 O 4.599858 4.266373 6.292667 0.000000 5 N 5.073733 3.506726 6.083413 2.957285 0.000000 6 N 2.560113 5.326242 8.705751 3.094908 4.810947 7 N 5.960608 4.643418 6.400545 2.824570 1.353465 8 N 7.159249 4.714101 5.975934 4.773183 2.188177 9 N 9.348028 12.813936 15.748246 9.486697 11.058806 10 C 3.851053 2.891715 5.669527 1.406735 2.467396 11 C 2.834481 3.107233 6.372498 2.392317 3.829919 12 C 3.663055 2.940692 6.368647 2.407098 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855135 14 C 3.920870 4.115173 6.398675 2.823942 5.019502 15 C 1.745042 4.151688 7.839019 3.014529 4.311873 16 C 5.234258 1.352246 3.588348 3.734389 3.369593 17 C 6.251327 3.613604 3.610506 2.745980 3.613015 18 C 2.534341 6.247168 9.962957 4.362988 5.656189 19 C 6.542599 2.333214 2.343800 4.864678 4.395191 20 C 7.400052 4.108181 2.353821 4.133922 4.586296 21 C 5.942891 3.577117 5.813179 4.189424 1.340483 22 C 1.715558 6.006609 10.146995 5.111216 5.867959 23 C 7.497715 3.587463 1.341106 4.989531 4.889811 24 C 3.981610 7.622102 11.115790 5.148920 6.606887 25 C 7.097812 5.188889 6.301263 4.032956 2.089257 26 C 4.705625 8.724213 12.422810 6.530654 7.789169 27 C 4.968941 8.020954 11.039583 4.835921 6.609501 28 C 6.079612 9.992407 13.521582 7.446511 8.794962 29 C 6.287201 9.382104 12.256453 6.007887 7.765261 30 C 6.759436 10.288472 13.446918 7.222886 8.785039 31 C 8.190471 11.681347 14.707503 8.451313 10.023284 32 H 2.775273 2.360158 6.080149 3.304471 4.075729 33 H 3.334475 3.904188 7.419201 2.568672 2.075250 34 H 3.346095 2.317268 6.386453 3.352840 2.059632 35 H 4.387980 4.966366 6.945078 2.534460 5.202465 36 H 4.787577 3.924767 5.467756 3.116398 5.151488 37 H 3.827541 4.629169 7.092691 3.850285 5.928582 38 H 5.212898 4.584291 6.350694 0.972467 2.488857 39 H 6.458472 4.491685 4.493315 2.328618 3.847617 40 H 6.949012 2.570441 2.608380 5.836212 5.085404 41 H 8.352872 5.191095 2.597629 4.752815 5.391905 42 H 5.822992 3.153000 5.825027 4.845582 2.128032 43 H 2.452441 6.815691 11.105724 6.150778 6.683448 44 H 8.043853 6.190944 6.756478 4.633708 3.130111 45 H 4.439283 8.714767 12.667114 7.041135 8.081634 46 H 4.898207 7.387455 10.111400 3.882243 5.891675 47 H 6.780241 10.858781 14.518129 8.493292 9.731441 48 H 7.108251 9.845593 12.366869 6.148377 8.026385 6 7 8 9 10 6 N 0.000000 7 N 5.130283 0.000000 8 N 6.980033 2.254789 0.000000 9 N 7.612556 10.698052 12.768075 0.000000 10 C 3.203405 2.980929 4.424072 10.334345 0.000000 11 C 2.491434 4.471344 5.864654 10.046185 1.558373 12 C 3.551148 2.430202 3.603351 10.353389 1.548998 13 C 4.652181 3.361883 4.203300 11.780289 1.536037 14 C 3.034528 5.407040 6.926094 10.127932 2.553819 15 C 1.297429 4.929537 6.487643 8.869566 2.546989 16 C 5.509474 4.205470 4.389651 12.885860 2.574302 17 C 5.475754 3.644300 4.509856 12.167610 2.548415 18 C 1.379286 6.027071 7.802573 6.864831 4.411209 19 C 6.842349 5.099667 4.860059 14.184239 3.864217 20 C 6.815267 4.634714 4.967825 13.523837 3.842662 21 C 6.049135 2.199935 1.323611 12.300983 3.533918 22 C 2.314163 6.502309 7.985053 7.766143 4.791673 23 C 7.380641 5.253428 5.111329 14.449673 4.328429 24 C 2.458217 6.738724 8.669662 5.389339 5.515998 25 C 6.440691 1.321883 1.355364 11.802856 4.085030 26 C 3.736025 7.974316 9.821211 4.831787 6.818834 27 C 2.841344 6.461860 8.566303 4.832338 5.546907 28 C 4.873835 8.821040 10.747663 3.509329 7.912097 29 C 4.223940 7.475631 9.609792 3.509784 6.841087 30 C 5.069638 8.599628 10.652149 2.595178 7.922597 31 C 6.470778 9.730618 11.798780 1.159995 9.244083 32 H 3.327950 4.961061 5.978743 10.940138 2.140765 33 H 2.963746 2.720377 4.198926 9.368205 2.164692 34 H 3.990902 3.305023 3.917093 10.997646 2.197736 35 H 2.808393 5.334573 7.110480 9.347175 2.829941 36 H 4.068591 5.512352 6.830469 11.091641 2.771302 37 H 3.275015 6.411624 7.883648 10.194412 3.500352 38 H 3.769384 1.992607 4.082454 9.652700 1.934930 39 H 5.246956 3.539903 4.826306 11.463876 2.713423 40 H 7.577864 5.922514 5.387758 15.027270 4.725764 41 H 7.554745 5.218177 5.569248 13.929824 4.711396 42 H 6.375082 3.227743 2.152829 12.897040 3.924972 43 H 3.356721 7.350427 8.732452 7.730760 5.807828 44 H 7.161903 2.101102 2.150393 12.001516 4.923957 45 H 4.091005 8.430912 10.131250 5.633759 7.126051 46 H 2.472444 5.646781 7.817677 5.649995 4.744256 47 H 5.836496 9.802074 11.669256 3.492063 8.899980 48 H 4.856359 7.560149 9.748547 3.492509 7.154084 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910894 3.075519 0.000000 15 C 1.507526 2.900592 3.870921 2.495299 0.000000 16 C 3.166955 3.088395 1.393893 3.837920 4.492074 17 C 3.567081 3.638463 1.394848 3.628318 4.912651 18 C 3.672788 4.411632 5.890165 4.293269 2.217671 19 C 4.447779 4.387821 2.448943 4.860987 5.831818 20 C 4.744649 4.798005 2.438515 4.689436 6.168602 21 C 4.829769 2.528393 3.456393 6.032844 5.414055 22 C 3.915460 4.551111 6.182001 4.770535 2.436317 23 C 5.075507 5.073313 2.792492 5.193662 6.529373 24 C 4.941022 5.523483 7.021083 5.352727 3.585955 25 C 5.612395 3.475155 4.082756 6.531269 6.171754 26 C 6.160050 6.702992 8.326557 6.588477 4.722503 27 C 5.225901 5.710192 7.008906 5.442201 4.126464 28 C 7.353927 7.816635 9.424307 7.674048 5.972485 29 C 6.587285 6.980565 8.277389 6.710079 5.511157 30 C 7.538318 7.938278 9.403753 7.727708 6.302813 31 C 8.919025 9.261911 10.705487 9.041709 7.719918 32 H 1.093368 2.820435 2.635102 2.149376 2.110275 33 H 2.842348 1.091645 3.462450 4.184180 2.624548 34 H 2.746431 1.088995 2.863233 4.224680 3.072419 35 H 2.167554 4.191491 3.541523 1.090542 2.755609 36 H 2.171109 4.245527 2.704375 1.092563 3.447505 37 H 2.163675 4.706014 4.018082 1.092474 2.726288 38 H 3.224476 2.424250 2.713655 3.780723 3.754839 39 H 3.754695 3.880218 2.130412 3.633871 4.938890 40 H 5.160673 5.068002 3.424297 5.641531 6.474511 41 H 5.625716 5.706002 3.422495 5.392214 7.024276 42 H 4.987959 2.864161 3.752781 6.272069 5.569146 43 H 4.950313 5.421724 7.181568 5.813784 3.495954 44 H 6.467526 4.458264 4.880737 7.254569 7.021144 45 H 6.338553 6.920700 8.607354 6.861651 4.845958 46 H 4.582931 5.063005 6.147819 4.727769 3.726463 47 H 8.289245 8.742368 10.415586 8.629904 6.866057 48 H 7.054459 7.380077 8.513185 7.064654 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630574 6.796714 0.000000 19 C 1.383866 2.783045 7.992316 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512278 4.146523 6.839081 4.231700 4.779614 22 C 6.655576 7.280649 1.367525 8.011000 8.550832 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900569 7.769790 1.475712 9.254084 9.142629 25 C 4.684481 4.172287 7.311649 5.295943 4.835152 26 C 9.124136 9.134323 2.510018 10.489409 10.501568 27 C 8.073756 7.529223 2.484027 9.380218 8.907343 28 C 10.313428 10.123085 3.780480 11.671392 11.503192 29 C 9.392545 8.694759 3.763652 10.680786 10.061226 30 C 10.435019 9.928201 4.269689 11.759734 11.305432 31 C 11.782755 11.147579 5.704849 13.092452 12.514344 32 H 2.751608 3.851147 4.310073 3.981720 4.821373 33 H 4.138242 4.472317 3.619759 5.461279 5.724282 34 H 2.923682 4.160074 4.698864 4.202638 5.157653 35 H 4.564338 3.834098 4.110070 5.586215 4.990213 36 H 3.375639 3.006525 5.356520 4.162609 3.855308 37 H 4.557280 4.631806 4.321653 5.525742 5.585544 38 H 3.997467 2.872347 4.913080 5.045462 4.186708 39 H 3.350802 1.082976 6.587384 3.865986 2.145374 40 H 2.151581 3.865431 8.647436 1.082440 3.409956 41 H 3.839260 2.163305 8.902042 3.399868 1.083115 42 H 3.413505 4.633160 7.090619 4.060017 5.146634 43 H 7.572867 8.317717 2.212360 8.918030 9.575064 44 H 5.568957 4.711326 8.037556 6.063958 5.265390 45 H 9.262047 9.535396 2.740324 10.627932 10.875487 46 H 7.296810 6.558425 2.673268 8.561108 7.928189 47 H 11.252785 11.158088 4.654792 12.618404 12.535913 48 H 9.717880 8.765479 4.630822 10.952273 10.099631 21 22 23 24 25 21 C 0.000000 22 C 6.887888 0.000000 23 C 4.793403 8.844298 0.000000 24 C 7.843042 2.537890 9.783419 0.000000 25 C 2.091291 7.716068 5.337635 8.015743 0.000000 26 C 8.968730 3.031559 11.090657 1.400534 9.218996 27 C 7.911935 3.763488 9.721619 1.400282 7.722829 28 C 9.999195 4.411652 12.189205 2.421701 10.038011 29 C 9.059731 4.946477 10.951969 2.422021 8.678089 30 C 10.041133 5.207925 12.127718 2.794161 9.793689 31 C 11.273137 6.619130 13.399414 4.229344 10.874279 32 H 4.832726 4.221100 4.846609 5.693979 5.970468 33 H 3.238950 3.841583 6.110544 4.617505 3.884537 34 H 2.644527 4.519304 5.146413 5.957433 4.136242 35 H 6.343427 4.880628 5.735263 4.918596 6.513558 36 H 6.019874 5.791770 4.337508 6.413346 6.495727 37 H 6.910554 4.657006 5.955655 5.393429 7.551917 38 H 3.704649 5.656242 5.087355 5.588743 3.184476 39 H 4.595814 7.261601 3.369154 7.389780 4.182818 40 H 4.722241 8.516218 2.161390 9.973722 6.026540 41 H 5.584019 9.420635 2.144255 9.811975 5.308930 42 H 1.080325 6.935665 4.875497 8.213695 3.150650 43 H 7.626910 1.079885 9.814552 2.942673 8.520652 44 H 3.135550 8.553142 5.900965 8.605792 1.080411 45 H 9.184406 2.744555 11.344311 2.162202 9.659440 46 H 7.222139 4.025521 8.807346 2.146585 6.913881 47 H 10.899340 5.074800 13.184723 3.404352 11.000560 48 H 9.327106 5.884771 11.093223 3.404991 8.707530 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149356 8.073740 7.527824 8.391051 33 H 5.757627 4.828429 6.832285 6.067033 6.965627 34 H 7.023594 6.362703 8.230872 7.672799 8.517536 35 H 6.212398 4.762319 7.163767 5.942885 7.048834 36 H 7.669816 6.423087 8.738887 7.661768 8.736547 37 H 6.492469 5.654660 7.606916 6.901284 7.786383 38 H 6.948225 5.177891 7.789912 6.254250 7.489520 39 H 8.782819 6.971200 9.663827 8.044070 9.336597 40 H 11.151032 10.207425 12.381748 11.535251 12.558787 41 H 11.193719 9.449251 12.122583 10.524511 11.819414 42 H 9.271051 8.448594 10.383702 9.654002 10.558334 43 H 2.929455 4.299333 4.257882 5.300031 5.282874 44 H 9.812799 8.162336 10.524534 8.998493 10.153341 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280019 3.311355 0.000000 34 H 9.881844 2.593470 1.778241 0.000000 35 H 8.298178 3.058454 4.283884 4.731159 0.000000 36 H 10.024248 2.492570 4.743950 4.530544 1.775879 37 H 9.105278 2.474348 4.898133 4.856639 1.774418 38 H 8.656538 4.034875 2.572726 3.479121 3.481586 39 H 10.487004 4.307088 4.508511 4.617222 3.520240 40 H 13.918218 4.511742 6.141410 4.678046 6.461708 41 H 12.964767 5.797385 6.571420 6.157457 5.546192 42 H 11.838576 4.756452 3.632039 2.540597 6.742321 43 H 6.622786 5.156424 4.671931 5.293546 5.938731 44 H 11.138760 6.907509 4.774809 5.187908 7.120414 45 H 4.583627 6.828190 6.012246 7.076456 6.644656 46 H 4.597344 5.589878 4.283455 5.827739 3.960777 47 H 2.675814 8.947570 7.746832 9.088879 8.163834 48 H 2.675812 8.060003 6.517807 8.175866 6.188202 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980129 4.815740 0.000000 39 H 3.152716 4.691598 2.393515 0.000000 40 H 4.970384 6.179269 6.022941 4.948348 0.000000 41 H 4.520329 6.286951 4.733642 2.493933 4.298068 42 H 6.245928 7.042924 4.522030 5.253942 4.318933 43 H 6.830347 5.623616 6.644726 8.319427 9.355975 44 H 7.183457 8.308054 3.708320 4.557405 6.825479 45 H 7.949705 6.655119 7.500146 9.294533 11.201789 46 H 5.631640 5.100259 4.219338 5.944349 9.440620 47 H 9.706800 8.492857 8.836170 10.724662 13.291500 48 H 7.932203 7.349011 6.309668 8.009336 11.864022 41 42 43 44 45 41 H 0.000000 42 H 6.041764 0.000000 43 H 10.463838 7.606725 0.000000 44 H 5.539517 4.166574 9.360710 0.000000 45 H 11.637232 9.364829 2.295257 10.334973 0.000000 46 H 8.426126 7.828050 4.765977 7.323308 4.294927 47 H 13.175599 11.237245 4.714647 11.497340 2.454826 48 H 10.460077 10.014947 6.315962 8.904725 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234300249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8813133151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3528. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2028 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1294. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2751 1650. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 -0.000003489 -0.000002379 2 9 0.000000371 -0.000002261 -0.000000394 3 9 -0.000000323 0.000002026 0.000000478 4 8 -0.000000363 0.000001762 0.000000595 5 7 0.000000068 -0.000001020 0.000003135 6 7 0.000000008 -0.000000485 -0.000001519 7 7 0.000000104 0.000000557 0.000003774 8 7 0.000000271 -0.000001013 0.000005631 9 7 -0.000000339 0.000001948 -0.000000585 10 6 0.000000025 0.000000193 0.000000256 11 6 0.000000092 -0.000000416 -0.000001755 12 6 0.000000322 -0.000001408 0.000001434 13 6 -0.000000036 0.000000755 0.000000117 14 6 -0.000000269 0.000001107 -0.000003137 15 6 0.000000242 -0.000001180 -0.000001788 16 6 0.000000084 -0.000000609 0.000000221 17 6 -0.000000458 0.000002451 0.000000503 18 6 0.000000146 -0.000001494 -0.000001855 19 6 -0.000000037 -0.000000147 -0.000000044 20 6 -0.000000528 0.000002848 0.000000714 21 6 0.000000352 -0.000001284 0.000004422 22 6 0.000000572 -0.000003254 -0.000002106 23 6 -0.000000207 0.000001589 0.000000343 24 6 0.000000156 -0.000000837 -0.000001514 25 6 0.000000033 0.000000533 0.000005843 26 6 0.000000355 -0.000001669 -0.000002045 27 6 -0.000000151 0.000000903 -0.000000979 28 6 0.000000034 -0.000000976 -0.000001859 29 6 -0.000000101 0.000001467 -0.000000438 30 6 -0.000000015 0.000000705 -0.000001193 31 6 -0.000000519 0.000001227 -0.000000609 32 1 0.000000212 -0.000001415 -0.000002142 33 1 0.000000304 -0.000001449 0.000001611 34 1 0.000000425 -0.000002567 0.000001093 35 1 -0.000000443 0.000002173 -0.000002694 36 1 -0.000000378 0.000001734 -0.000003057 37 1 -0.000000223 0.000000709 -0.000004453 38 1 -0.000000282 0.000001812 0.000001939 39 1 -0.000000538 0.000003397 0.000000802 40 1 0.000000218 -0.000001171 -0.000000178 41 1 -0.000000713 0.000004227 0.000000962 42 1 0.000000565 -0.000002815 0.000003761 43 1 0.000000749 -0.000004368 -0.000002315 44 1 -0.000000163 0.000001585 0.000006560 45 1 0.000000460 -0.000003025 -0.000002542 46 1 -0.000000297 0.000001571 -0.000000486 47 1 0.000000255 -0.000001771 -0.000002102 48 1 -0.000000522 0.000002843 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000113 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -6.37D-12 DEPred=-7.26D-12 R= 8.77D-01 Trust test= 8.77D-01 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.35511951D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16580 0.83420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 -0.00000 2.56127 R15 2.19207 0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 -0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 0.00000 -0.00000 0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 -0.00000 0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 -0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12250 D5 -2.84317 0.00000 -0.00000 0.00000 0.00000 -2.84317 D6 -0.75742 -0.00000 -0.00000 0.00000 0.00000 -0.75742 D7 1.35576 -0.00000 -0.00000 0.00000 -0.00000 1.35576 D8 3.03743 -0.00000 0.00000 -0.00000 0.00000 3.03743 D9 0.00983 -0.00000 -0.00000 0.00000 -0.00000 0.00983 D10 -1.02796 0.00000 0.00000 -0.00000 0.00000 -1.02795 D11 1.05840 0.00000 0.00000 -0.00000 0.00000 1.05840 D12 3.12153 0.00000 0.00001 -0.00000 0.00000 3.12153 D13 1.97336 0.00000 0.00001 -0.00000 0.00000 1.97336 D14 -2.22347 0.00000 0.00001 -0.00000 0.00000 -2.22347 D15 -0.16035 0.00000 0.00001 -0.00000 0.00000 -0.16034 D16 -0.01600 0.00000 0.00000 -0.00000 0.00000 -0.01600 D17 3.13213 0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 -0.00000 0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98704 -0.00000 0.00000 -0.00000 -0.00000 -2.98704 D33 -2.99200 0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22534 -0.00000 0.00000 -0.00000 -0.00000 1.22534 D36 1.17483 0.00000 0.00000 -0.00000 -0.00000 1.17483 D37 -2.93666 0.00000 0.00000 -0.00000 0.00000 -2.93666 D38 -0.89101 -0.00000 0.00000 -0.00000 -0.00000 -0.89101 D39 1.23014 0.00000 0.00000 -0.00000 0.00000 1.23014 D40 -0.85400 -0.00000 0.00000 -0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20079 0.00000 0.00000 -0.00000 0.00000 1.20079 D44 -0.90640 0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 -0.00000 0.00000 -0.88804 D46 -2.97219 0.00000 0.00000 -0.00000 0.00000 -2.97219 D47 1.20380 0.00000 0.00000 -0.00000 0.00000 1.20380 D48 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06358 0.00000 -0.00000 -0.00000 -0.00000 0.06358 D50 1.14875 -0.00000 0.00000 -0.00000 -0.00000 1.14875 D51 -1.99929 -0.00000 -0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96994 0.00000 -0.00000 -0.00000 -0.00000 -0.96994 D53 2.16520 -0.00000 -0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 0.00000 1.05666 D62 -1.03103 -0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.92998 -0.00000 -0.00000 -0.00000 -0.00000 1.92998 D64 -1.22228 -0.00000 -0.00000 -0.00000 -0.00000 -1.22229 D65 -2.17097 -0.00000 -0.00000 -0.00000 -0.00000 -2.17097 D66 0.95995 -0.00000 -0.00000 -0.00000 -0.00000 0.95995 D67 -0.10476 -0.00000 -0.00000 -0.00000 -0.00000 -0.10477 D68 3.02616 0.00000 -0.00000 -0.00000 -0.00000 3.02615 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 0.00000 0.01625 D75 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 0.00000 -0.00000 0.00410 D89 -2.92630 -0.00000 -0.00002 -0.00000 -0.00002 -2.92632 D90 0.21692 -0.00000 -0.00002 -0.00000 -0.00002 0.21690 D91 0.22996 -0.00000 -0.00002 -0.00000 -0.00002 0.22994 D92 -2.91001 -0.00000 -0.00002 -0.00000 -0.00002 -2.91003 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 -0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.399078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763217 -1.701228 2.596208 2 9 0 -3.549690 -0.999996 1.766478 3 9 0 -6.991843 -0.956908 -1.399049 4 8 0 -0.814828 0.236547 -1.265589 5 7 0 -2.119265 2.019137 0.700713 6 7 0 1.555793 -1.052659 0.249858 7 7 0 -1.848972 2.725786 -0.421542 8 7 0 -3.658857 3.572139 0.623484 9 7 0 8.633217 0.990173 -1.670534 10 6 0 -1.514163 -0.222342 -0.134548 11 6 0 -0.878704 -1.580816 0.288855 12 6 0 -1.367257 0.817532 1.004080 13 6 0 -2.998763 -0.433024 -0.467693 14 6 0 -0.818951 -2.561834 -0.886512 15 6 0 0.489520 -1.408346 0.897833 16 6 0 -3.943042 -0.806185 0.487307 17 6 0 -3.470909 -0.247411 -1.767011 18 6 0 2.659052 -0.984234 1.074823 19 6 0 -5.286130 -0.988517 0.208104 20 6 0 -4.810061 -0.419727 -2.100291 21 6 0 -3.203889 2.529748 1.300516 22 6 0 2.417619 -1.300314 2.383229 23 6 0 -5.695381 -0.787378 -1.100698 24 6 0 3.954107 -0.573980 0.498413 25 6 0 -2.799320 3.644598 -0.421962 26 6 0 5.152290 -0.726568 1.207334 27 6 0 3.990557 -0.017050 -0.785834 28 6 0 6.357730 -0.323907 0.655566 29 6 0 5.190598 0.387112 -1.349175 30 6 0 6.379803 0.236053 -0.627281 31 6 0 7.626008 0.652829 -1.204361 32 1 0 -1.530177 -1.997604 1.061722 33 1 0 -0.313116 1.081638 1.107633 34 1 0 -1.735315 0.429382 1.952649 35 1 0 -0.160350 -2.178857 -1.666805 36 1 0 -1.815112 -2.714645 -1.308419 37 1 0 -0.436377 -3.527040 -0.546639 38 1 0 -1.012752 1.183345 -1.366045 39 1 0 -2.758112 0.033483 -2.532424 40 1 0 -5.983029 -1.275055 0.985216 41 1 0 -5.163957 -0.273204 -3.113418 42 1 0 -3.613264 2.120623 2.212728 43 1 0 3.102536 -1.307131 3.218091 44 1 0 -2.866925 4.390569 -1.200578 45 1 0 5.152793 -1.174161 2.194896 46 1 0 3.064281 0.097099 -1.336168 47 1 0 7.280728 -0.446842 1.210486 48 1 0 5.210264 0.819982 -2.342873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755401 4.676627 0.000000 4 O 4.599856 4.266373 6.292667 0.000000 5 N 5.073729 3.506727 6.083408 2.957284 0.000000 6 N 2.560113 5.326243 8.705753 3.094911 4.810952 7 N 5.960605 4.643418 6.400537 2.824568 1.353465 8 N 7.159244 4.714103 5.975926 4.773182 2.188177 9 N 9.348028 12.813940 15.748248 9.486701 11.058818 10 C 3.851051 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107232 6.372499 2.392318 3.829919 12 C 3.663051 2.940693 6.368645 2.407098 1.449622 13 C 5.014811 2.369916 4.133590 2.419615 2.855133 14 C 3.920872 4.115171 6.398678 2.823942 5.019502 15 C 1.745042 4.151688 7.839021 3.014530 4.311874 16 C 5.234257 1.352246 3.588348 3.734389 3.369592 17 C 6.251327 3.613604 3.610506 2.745980 3.613010 18 C 2.534341 6.247168 9.962959 4.362989 5.656192 19 C 6.542599 2.333214 2.343800 4.864678 4.395188 20 C 7.400052 4.108181 2.353821 4.133922 4.586291 21 C 5.942887 3.577120 5.813176 4.189424 1.340483 22 C 1.715558 6.006609 10.146996 5.111216 5.867958 23 C 7.497715 3.587463 1.341106 4.989530 4.889807 24 C 3.981610 7.622103 11.115792 5.148922 6.606893 25 C 7.097808 5.188889 6.301254 4.032955 2.089257 26 C 4.705625 8.724212 12.422812 6.530654 7.789165 27 C 4.968943 8.020961 11.039587 4.835928 6.609524 28 C 6.079612 9.992407 13.521584 7.446511 8.794961 29 C 6.287203 9.382110 12.256457 6.007894 7.765284 30 C 6.759436 10.288476 13.446921 7.222890 8.785051 31 C 8.190471 11.681351 14.707506 8.451317 10.023296 32 H 2.775273 2.360156 6.080151 3.304472 4.075729 33 H 3.334471 3.904189 7.419199 2.568672 2.075250 34 H 3.346092 2.317269 6.386451 3.352840 2.059632 35 H 4.387982 4.966364 6.945080 2.534461 5.202465 36 H 4.787579 3.924764 5.467759 3.116398 5.151486 37 H 3.827545 4.629167 7.092694 3.850286 5.928582 38 H 5.212895 4.584292 6.350692 0.972467 2.488856 39 H 6.458471 4.491685 4.493315 2.328618 3.847612 40 H 6.949011 2.570441 2.608380 5.836212 5.085402 41 H 8.352872 5.191095 2.597628 4.752814 5.391899 42 H 5.822988 3.153005 5.825026 4.845583 2.128032 43 H 2.452440 6.815689 11.105725 6.150778 6.683447 44 H 8.043850 6.190943 6.756467 4.633706 3.130110 45 H 4.439282 8.714762 12.667115 7.041133 8.081619 46 H 4.898210 7.387465 10.111404 3.882256 5.891711 47 H 6.780241 10.858778 14.518131 8.493291 9.731434 48 H 7.108252 9.845602 12.366873 6.148387 8.026418 6 7 8 9 10 6 N 0.000000 7 N 5.130288 0.000000 8 N 6.980037 2.254789 0.000000 9 N 7.612556 10.698067 12.768091 0.000000 10 C 3.203407 2.980927 4.424072 10.334349 0.000000 11 C 2.491434 4.471343 5.864654 10.046185 1.558374 12 C 3.551153 2.430202 3.603351 10.353398 1.548998 13 C 4.652183 3.361879 4.203298 11.780292 1.536037 14 C 3.034526 5.407039 6.926094 10.127928 2.553819 15 C 1.297429 4.929538 6.487643 8.869566 2.546990 16 C 5.509475 4.205467 4.389649 12.885863 2.574302 17 C 5.475757 3.644292 4.509850 12.167613 2.548415 18 C 1.379286 6.027075 7.802577 6.864832 4.411210 19 C 6.842350 5.099662 4.860056 14.184242 3.864217 20 C 6.815269 4.634706 4.967818 13.523840 3.842662 21 C 6.049140 2.199935 1.323611 12.300996 3.533919 22 C 2.314163 6.502309 7.985052 7.766144 4.791673 23 C 7.380643 5.253421 5.111322 14.449676 4.328429 24 C 2.458217 6.738732 8.669669 5.389339 5.516001 25 C 6.440696 1.321883 1.355364 11.802873 4.085029 26 C 3.736026 7.974313 9.821205 4.831788 6.818833 27 C 2.841342 6.461886 8.566329 4.832337 5.546914 28 C 4.873836 8.821040 10.747661 3.509329 7.912097 29 C 4.223938 7.475657 9.609819 3.509784 6.841094 30 C 5.069638 8.599642 10.652162 2.595178 7.922601 31 C 6.470778 9.730633 11.798795 1.159995 9.244087 32 H 3.327950 4.961061 5.978743 10.940138 2.140765 33 H 2.963752 2.720378 4.198925 9.368215 2.164692 34 H 3.990906 3.305023 3.917093 10.997654 2.197736 35 H 2.808392 5.334571 7.110480 9.347170 2.829941 36 H 4.068590 5.512348 6.830468 11.091636 2.771302 37 H 3.275012 6.411623 7.883647 10.194405 3.500352 38 H 3.769387 1.992605 4.082454 9.652707 1.934930 39 H 5.246958 3.539894 4.826300 11.463878 2.713423 40 H 7.577865 5.922510 5.387756 15.027273 4.725764 41 H 7.554748 5.218167 5.569239 13.929827 4.711396 42 H 6.375086 3.227743 2.152829 12.897052 3.924973 43 H 3.356721 7.350427 8.732450 7.730763 5.807827 44 H 7.161909 2.101101 2.150392 12.001535 4.923956 45 H 4.091008 8.430899 10.131232 5.633759 7.126048 46 H 2.472439 5.646821 7.817718 5.649994 4.744267 47 H 5.836498 9.802067 11.669246 3.492064 8.899978 48 H 4.856356 7.560186 9.748587 3.492508 7.154093 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075520 0.000000 15 C 1.507526 2.900593 3.870921 2.495299 0.000000 16 C 3.166955 3.088395 1.393893 3.837920 4.492074 17 C 3.567083 3.638461 1.394848 3.628321 4.912653 18 C 3.672788 4.411635 5.890166 4.293269 2.217671 19 C 4.447779 4.387820 2.448943 4.860987 5.831819 20 C 4.744651 4.798003 2.438514 4.689439 6.168603 21 C 4.829769 2.528393 3.456393 6.032845 5.414056 22 C 3.915460 4.551110 6.182001 4.770537 2.436317 23 C 5.075508 5.073311 2.792492 5.193664 6.529374 24 C 4.941022 5.523488 7.021085 5.352725 3.585955 25 C 5.612394 3.475155 4.082752 6.531268 6.171755 26 C 6.160052 6.702988 8.326557 6.588483 4.722504 27 C 5.225899 5.710209 7.008912 5.442189 4.126463 28 C 7.353929 7.816634 9.424308 7.674052 5.972486 29 C 6.587283 6.980582 8.277395 6.710068 5.511156 30 C 7.538318 7.938286 9.403756 7.727705 6.302813 31 C 8.919024 9.261920 10.705490 9.041704 7.719918 32 H 1.093368 2.820436 2.635103 2.149376 2.110275 33 H 2.842349 1.091645 3.462449 4.184181 2.624549 34 H 2.746431 1.088995 2.863232 4.224681 3.072420 35 H 2.167554 4.191491 3.541524 1.090542 2.755610 36 H 2.171109 4.245527 2.704375 1.092563 3.447505 37 H 2.163675 4.706014 4.018083 1.092474 2.726288 38 H 3.224476 2.424249 2.713655 3.780724 3.754840 39 H 3.754697 3.880215 2.130412 3.633874 4.938891 40 H 5.160673 5.068001 3.424297 5.641531 6.474511 41 H 5.625718 5.706000 3.422494 5.392218 7.024278 42 H 4.987961 2.864162 3.752783 6.272071 5.569147 43 H 4.950313 5.421723 7.181568 5.813786 3.495954 44 H 6.467525 4.458264 4.880733 7.254567 7.021144 45 H 6.338558 6.920689 8.607353 6.861664 4.845960 46 H 4.582927 5.063033 6.147827 4.727748 3.726461 47 H 8.289248 8.742362 10.415585 8.629912 6.866058 48 H 7.054456 7.380100 8.513192 7.064637 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630575 6.796716 0.000000 19 C 1.383866 2.783045 7.992317 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512279 4.146520 6.839084 4.231699 4.779610 22 C 6.655576 7.280649 1.367525 8.011000 8.550832 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900570 7.769792 1.475712 9.254086 9.142631 25 C 4.684478 4.172280 7.311653 5.295938 4.835143 26 C 9.124136 9.134325 2.510018 10.489409 10.501570 27 C 8.073761 7.529227 2.484027 9.380223 8.907347 28 C 10.313428 10.123086 3.780480 11.671392 11.503194 29 C 9.392550 8.694763 3.763652 10.680791 10.061229 30 C 10.435022 9.928204 4.269689 11.759737 11.305435 31 C 11.782758 11.147582 5.704850 13.092455 12.514347 32 H 2.751609 3.851149 4.310073 3.981721 4.821376 33 H 4.138242 4.472315 3.619763 5.461279 5.724281 34 H 2.923681 4.160072 4.698866 4.202637 5.157651 35 H 4.564338 3.834100 4.110070 5.586216 4.990216 36 H 3.375638 3.006528 5.356520 4.162610 3.855311 37 H 4.557279 4.631809 4.321652 5.525743 5.585547 38 H 3.997467 2.872346 4.913082 5.045462 4.186706 39 H 3.350802 1.082976 6.587385 3.865986 2.145374 40 H 2.151581 3.865431 8.647437 1.082440 3.409956 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413508 4.633160 7.090621 4.060019 5.146633 43 H 7.572866 8.317717 2.212360 8.918029 9.575064 44 H 5.568953 4.711316 8.037560 6.063951 5.265378 45 H 9.262045 9.535397 2.740325 10.627931 10.875489 46 H 7.296818 6.558431 2.673269 8.561115 7.928193 47 H 11.252783 11.158089 4.654792 12.618403 12.535915 48 H 9.717888 8.765484 4.630823 10.952280 10.099635 21 22 23 24 25 21 C 0.000000 22 C 6.887887 0.000000 23 C 4.793400 8.844298 0.000000 24 C 7.843048 2.537891 9.783421 0.000000 25 C 2.091290 7.716067 5.337627 8.015751 0.000000 26 C 8.968724 3.031558 11.090658 1.400534 9.218991 27 C 7.911958 3.763490 9.721623 1.400282 7.722856 28 C 9.999193 4.411651 12.189207 2.421701 10.038010 29 C 9.059754 4.946479 10.951973 2.422021 8.678117 30 C 10.041144 5.207926 12.127720 2.794161 9.793703 31 C 11.273150 6.619131 13.399417 4.229345 10.874295 32 H 4.832727 4.221100 4.846611 5.693979 5.970468 33 H 3.238949 3.841582 6.110542 4.617512 3.884537 34 H 2.644527 4.519303 5.146411 5.957437 4.136242 35 H 6.343428 4.880629 5.735265 4.918594 6.513557 36 H 6.019875 5.791771 4.337510 6.413344 6.495724 37 H 6.910555 4.657008 5.955657 5.393427 7.551915 38 H 3.704649 5.656241 5.087354 5.588747 3.184475 39 H 4.595811 7.261601 3.369154 7.389782 4.182809 40 H 4.722241 8.516217 2.161390 9.973724 6.026536 41 H 5.584014 9.420636 2.144255 9.811977 5.308919 42 H 1.080325 6.935663 4.875497 8.213700 3.150650 43 H 7.626908 1.079885 9.814552 2.942674 8.520651 44 H 3.135550 8.553142 5.900955 8.605801 1.080411 45 H 9.184388 2.744551 11.344312 2.162202 9.659424 46 H 7.222176 4.025524 8.807350 2.146585 6.913923 47 H 10.899329 5.074798 13.184724 3.404352 11.000551 48 H 9.327140 5.884774 11.093228 3.404991 8.707571 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803830 6.149354 8.073741 7.527822 8.391051 33 H 5.757622 4.828451 6.832284 6.067053 6.965637 34 H 7.023590 6.362719 8.230871 7.672815 8.517543 35 H 6.212405 4.762305 7.163771 5.942872 7.048830 36 H 7.669822 6.423076 8.738891 7.661758 8.736544 37 H 6.492478 5.654643 7.606921 6.901267 7.786378 38 H 6.948222 5.177905 7.789912 6.254264 7.489526 39 H 8.782821 6.971203 9.663829 8.044074 9.336600 40 H 11.151032 10.207430 12.381748 11.535256 12.558790 41 H 11.193722 9.449254 12.122586 10.524513 11.819417 42 H 9.271044 8.448616 10.383698 9.654025 10.558344 43 H 2.929452 4.299337 4.257881 5.300035 5.282876 44 H 9.812795 8.162364 10.524534 8.998524 10.153357 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280029 3.311356 0.000000 34 H 9.881853 2.593471 1.778241 0.000000 35 H 8.298174 3.058454 4.283885 4.731159 0.000000 36 H 10.024244 2.492570 4.743950 4.530544 1.775879 37 H 9.105271 2.474348 4.898134 4.856639 1.774418 38 H 8.656545 4.034875 2.572725 3.479121 3.481587 39 H 10.487007 4.307090 4.508509 4.617220 3.520243 40 H 13.918221 4.511743 6.141409 4.678045 6.461708 41 H 12.964770 5.797388 6.571418 6.157454 5.546196 42 H 11.838588 4.756455 3.632038 2.540597 6.742323 43 H 6.622788 5.156424 4.671930 5.293545 5.938732 44 H 11.138778 6.907507 4.774809 5.187908 7.120413 45 H 4.583627 6.828193 6.012232 7.076444 6.644670 46 H 4.597344 5.589874 4.283490 5.827764 3.960750 47 H 2.675814 8.947572 7.746825 9.088872 8.163843 48 H 2.675812 8.060000 6.517835 8.175887 6.188182 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980129 4.815741 0.000000 39 H 3.152720 4.691601 2.393513 0.000000 40 H 4.970384 6.179269 6.022940 4.948349 0.000000 41 H 4.520333 6.286956 4.733641 2.493933 4.298068 42 H 6.245930 7.042926 4.522031 5.253941 4.318935 43 H 6.830348 5.623619 6.644725 8.319427 9.355974 44 H 7.183454 8.308052 3.708318 4.557395 6.825474 45 H 7.949718 6.655139 7.500139 9.294535 11.201787 46 H 5.631620 5.100230 4.219362 5.944353 9.440627 47 H 9.706808 8.492868 8.836166 10.724663 13.291499 48 H 7.932187 7.348987 6.309687 8.009340 11.864028 41 42 43 44 45 41 H 0.000000 42 H 6.041762 0.000000 43 H 10.463839 7.606722 0.000000 44 H 5.539503 4.166573 9.360710 0.000000 45 H 11.637236 9.364810 2.295248 10.334958 0.000000 46 H 8.426129 7.828085 4.765983 7.323351 4.294927 47 H 13.175602 11.237234 4.714644 11.497332 2.454825 48 H 10.460079 10.014979 6.315967 8.904769 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627171 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9233399270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8812232183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 924. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3448 3027. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000003466 -0.000002311 2 9 0.000000383 -0.000002254 -0.000000390 3 9 -0.000000323 0.000002010 0.000000477 4 8 -0.000000275 0.000001676 0.000000644 5 7 0.000000206 -0.000000940 0.000003198 6 7 0.000000080 -0.000000393 -0.000001635 7 7 -0.000000027 0.000000536 0.000004124 8 7 0.000000268 -0.000000757 0.000005704 9 7 -0.000000334 0.000001947 -0.000000566 10 6 -0.000000044 0.000000212 0.000000163 11 6 0.000000036 -0.000000407 -0.000001784 12 6 0.000000265 -0.000001307 0.000001518 13 6 -0.000000105 0.000000683 0.000000215 14 6 -0.000000271 0.000001155 -0.000003088 15 6 0.000000154 -0.000001253 -0.000001808 16 6 0.000000078 -0.000000575 -0.000000008 17 6 -0.000000381 0.000002393 0.000000614 18 6 0.000000214 -0.000001560 -0.000001800 19 6 0.000000075 -0.000000150 0.000000063 20 6 -0.000000505 0.000002866 0.000000674 21 6 0.000000412 -0.000001609 0.000004242 22 6 0.000000520 -0.000003227 -0.000002160 23 6 -0.000000293 0.000001585 0.000000343 24 6 0.000000121 -0.000000799 -0.000001538 25 6 0.000000005 0.000000585 0.000005573 26 6 0.000000269 -0.000001779 -0.000002039 27 6 -0.000000162 0.000000916 -0.000000841 28 6 0.000000149 -0.000001066 -0.000001797 29 6 -0.000000286 0.000001601 -0.000000548 30 6 -0.000000106 0.000000635 -0.000001055 31 6 -0.000000318 0.000001303 -0.000000746 32 1 0.000000198 -0.000001392 -0.000002170 33 1 0.000000294 -0.000001481 0.000001621 34 1 0.000000467 -0.000002567 0.000001084 35 1 -0.000000434 0.000002173 -0.000002723 36 1 -0.000000365 0.000001744 -0.000003047 37 1 -0.000000216 0.000000702 -0.000004440 38 1 -0.000000288 0.000001783 0.000001920 39 1 -0.000000580 0.000003374 0.000000789 40 1 0.000000190 -0.000001161 -0.000000189 41 1 -0.000000714 0.000004213 0.000000943 42 1 0.000000579 -0.000002847 0.000003754 43 1 0.000000717 -0.000004364 -0.000002325 44 1 -0.000000152 0.000001625 0.000006571 45 1 0.000000480 -0.000003093 -0.000002619 46 1 -0.000000299 0.000001653 -0.000000457 47 1 0.000000275 -0.000001845 -0.000002152 48 1 -0.000000512 0.000002926 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006571 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000024 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 2.41D-11 DEPred=-4.40D-11 R=-5.48D-01 Trust test=-5.48D-01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.61856925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83638 0.16362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92108 A15 1.94511 -0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 -0.00000 -0.00000 0.00000 -0.00000 3.12250 D5 -2.84317 -0.00000 -0.00000 -0.00001 -0.00001 -2.84318 D6 -0.75742 -0.00000 -0.00000 -0.00001 -0.00001 -0.75743 D7 1.35576 0.00000 0.00000 -0.00001 -0.00001 1.35575 D8 3.03743 -0.00000 -0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 -0.00000 0.00001 0.00001 -1.02795 D11 1.05840 0.00000 -0.00000 0.00001 0.00001 1.05841 D12 3.12153 0.00000 -0.00000 0.00001 0.00001 3.12154 D13 1.97336 0.00000 -0.00000 0.00001 0.00001 1.97337 D14 -2.22347 0.00000 -0.00000 0.00001 0.00001 -2.22345 D15 -0.16034 0.00000 -0.00000 0.00001 0.00001 -0.16033 D16 -0.01600 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92119 D31 1.25050 0.00000 0.00000 0.00000 0.00000 1.25050 D32 -2.98704 0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 0.00000 0.00000 -0.82031 D35 1.22534 0.00000 0.00000 0.00000 0.00000 1.22534 D36 1.17483 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 0.00000 -0.00000 0.00000 0.00000 -2.93666 D38 -0.89101 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23014 0.00000 -0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 -0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 -0.00000 0.00000 0.00000 -2.99824 D43 1.20079 0.00000 -0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 -0.00000 0.00000 0.00000 -0.88803 D46 -2.97219 0.00000 -0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 -0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06358 0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14875 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99929 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16520 0.00000 0.00000 0.00000 0.00000 2.16520 D54 1.11856 0.00000 -0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 0.00000 0.00000 -1.03102 D63 1.92998 0.00000 0.00000 -0.00000 -0.00000 1.92998 D64 -1.22229 0.00000 0.00000 -0.00000 -0.00000 -1.22229 D65 -2.17097 0.00000 0.00000 -0.00000 0.00000 -2.17097 D66 0.95995 0.00000 0.00000 -0.00000 0.00000 0.95995 D67 -0.10477 0.00000 0.00000 -0.00000 0.00000 -0.10477 D68 3.02615 0.00000 0.00000 -0.00000 0.00000 3.02615 D69 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92632 0.00000 0.00000 -0.00000 0.00000 -2.92632 D90 0.21690 0.00000 0.00000 -0.00000 0.00000 0.21690 D91 0.22994 0.00000 0.00000 -0.00000 0.00000 0.22994 D92 -2.91003 0.00000 0.00000 -0.00000 0.00000 -2.91003 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 -0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.022622D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701231 2.596204 2 9 0 -3.549687 -0.999984 1.766481 3 9 0 -6.991846 -0.956906 -1.399040 4 8 0 -0.814830 0.236545 -1.265597 5 7 0 -2.119264 2.019137 0.700708 6 7 0 1.555793 -1.052660 0.249855 7 7 0 -1.848985 2.725780 -0.421554 8 7 0 -3.658853 3.572141 0.623493 9 7 0 8.633220 0.990177 -1.670523 10 6 0 -1.514162 -0.222343 -0.134553 11 6 0 -0.878704 -1.580816 0.288849 12 6 0 -1.367252 0.817533 1.004073 13 6 0 -2.998764 -0.433024 -0.467694 14 6 0 -0.818950 -2.561834 -0.886518 15 6 0 0.489519 -1.408347 0.897829 16 6 0 -3.943041 -0.806179 0.487310 17 6 0 -3.470912 -0.247417 -1.767012 18 6 0 2.659051 -0.984235 1.074821 19 6 0 -5.286130 -0.988510 0.208110 20 6 0 -4.810065 -0.419733 -2.100289 21 6 0 -3.203878 2.529753 1.300524 22 6 0 2.417617 -1.300316 2.383227 23 6 0 -5.695384 -0.787377 -1.100691 24 6 0 3.954108 -0.573980 0.498414 25 6 0 -2.799331 3.644593 -0.421965 26 6 0 5.152290 -0.726572 1.207335 27 6 0 3.990559 -0.017046 -0.785831 28 6 0 6.357730 -0.323910 0.655570 29 6 0 5.190600 0.387117 -1.349169 30 6 0 6.379804 0.236055 -0.627275 31 6 0 7.626011 0.652832 -1.204352 32 1 0 -1.530177 -1.997605 1.061716 33 1 0 -0.313111 1.081641 1.107620 34 1 0 -1.735305 0.429383 1.952644 35 1 0 -0.160347 -2.178857 -1.666810 36 1 0 -1.815111 -2.714643 -1.308427 37 1 0 -0.436378 -3.527040 -0.546645 38 1 0 -1.012760 1.183342 -1.366055 39 1 0 -2.758116 0.033472 -2.532428 40 1 0 -5.983028 -1.275043 0.985226 41 1 0 -5.163963 -0.273215 -3.113415 42 1 0 -3.613242 2.120634 2.212743 43 1 0 3.102533 -1.307134 3.218090 44 1 0 -2.866945 4.390561 -1.200584 45 1 0 5.152791 -1.174170 2.194896 46 1 0 3.064283 0.097106 -1.336165 47 1 0 7.280728 -0.446849 1.210490 48 1 0 5.210268 0.819990 -2.342866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755396 4.676627 0.000000 4 O 4.599860 4.266373 6.292667 0.000000 5 N 5.073729 3.506718 6.083405 2.957285 0.000000 6 N 2.560113 5.326242 8.705754 3.094915 4.810951 7 N 5.960610 4.643404 6.400521 2.824566 1.353465 8 N 7.159240 4.714092 5.975931 4.773188 2.188177 9 N 9.348028 12.813936 15.748255 9.486706 11.058816 10 C 3.851051 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107236 6.372499 2.392318 3.829919 12 C 3.663051 2.940690 6.368645 2.407097 1.449622 13 C 5.014808 2.369916 4.133590 2.419615 2.855131 14 C 3.920872 4.115180 6.398681 2.823941 5.019501 15 C 1.745041 4.151687 7.839020 3.014533 4.311873 16 C 5.234252 1.352246 3.588348 3.734388 3.369586 17 C 6.251325 3.613604 3.610506 2.745980 3.613012 18 C 2.534341 6.247165 9.962959 4.362994 5.656192 19 C 6.542594 2.333214 2.343800 4.864678 4.395182 20 C 7.400049 4.108181 2.353821 4.133922 4.586292 21 C 5.942881 3.577114 5.813187 4.189430 1.340483 22 C 1.715558 6.006604 10.146993 5.111220 5.867958 23 C 7.497710 3.587464 1.341106 4.989530 4.889804 24 C 3.981610 7.622100 11.115793 5.148928 6.606892 25 C 7.097810 5.188875 6.301242 4.032957 2.089256 26 C 4.705624 8.724208 12.422813 6.530659 7.789165 27 C 4.968943 8.020958 11.039591 4.835933 6.609522 28 C 6.079612 9.992403 13.521586 7.446517 8.794961 29 C 6.287202 9.382108 12.256463 6.007899 7.765282 30 C 6.759436 10.288472 13.446926 7.222896 8.785049 31 C 8.190471 11.681347 14.707511 8.451322 10.023294 32 H 2.775273 2.360161 6.080148 3.304472 4.075728 33 H 3.334476 3.904188 7.419199 2.568670 2.075251 34 H 3.346085 2.317267 6.386454 3.352839 2.059632 35 H 4.387982 4.966372 6.945087 2.534460 5.202465 36 H 4.787579 3.924776 5.467763 3.116393 5.151485 37 H 3.827546 4.629175 7.092695 3.850285 5.928581 38 H 5.212902 4.584288 6.350687 0.972467 2.488858 39 H 6.458470 4.491685 4.493315 2.328618 3.847617 40 H 6.949006 2.570441 2.608380 5.836212 5.085395 41 H 8.352869 5.191095 2.597629 4.752814 5.391901 42 H 5.822977 3.153005 5.825049 4.845590 2.128032 43 H 2.452441 6.815683 11.105721 6.150782 6.683446 44 H 8.043854 6.190928 6.756448 4.633707 3.130110 45 H 4.439282 8.714758 12.667114 7.041138 8.081621 46 H 4.898210 7.387463 10.111410 3.882260 5.891707 47 H 6.780240 10.858774 14.518132 8.493297 9.731434 48 H 7.108252 9.845600 12.366881 6.148392 8.026414 6 7 8 9 10 6 N 0.000000 7 N 5.130293 0.000000 8 N 6.980038 2.254789 0.000000 9 N 7.612556 10.698077 12.768090 0.000000 10 C 3.203408 2.980923 4.424075 10.334349 0.000000 11 C 2.491434 4.471341 5.864656 10.046185 1.558374 12 C 3.551149 2.430202 3.603351 10.353392 1.548998 13 C 4.652184 3.361868 4.203303 11.780295 1.536037 14 C 3.034527 5.407034 6.926098 10.127930 2.553819 15 C 1.297429 4.929541 6.487643 8.869566 2.546990 16 C 5.509475 4.205453 4.389646 12.885864 2.574302 17 C 5.475759 3.644283 4.509862 12.167619 2.548415 18 C 1.379286 6.027084 7.802575 6.864832 4.411210 19 C 6.842351 5.099646 4.860053 14.184244 3.864217 20 C 6.815271 4.634694 4.967830 13.523848 3.842662 21 C 6.049136 2.199935 1.323611 12.300988 3.533923 22 C 2.314163 6.502318 7.985048 7.766143 4.791673 23 C 7.380644 5.253406 5.111327 14.449681 4.328429 24 C 2.458217 6.738742 8.669668 5.389338 5.516001 25 C 6.440701 1.321883 1.355364 11.802883 4.085028 26 C 3.736026 7.974325 9.821204 4.831787 6.818834 27 C 2.841342 6.461893 8.566327 4.832337 5.546915 28 C 4.873836 8.821053 10.747659 3.509329 7.912098 29 C 4.223939 7.475665 9.609818 3.509784 6.841094 30 C 5.069638 8.599652 10.652161 2.595178 7.922601 31 C 6.470778 9.730644 11.798794 1.159995 9.244088 32 H 3.327950 4.961057 5.978743 10.940138 2.140765 33 H 2.963748 2.720381 4.198924 9.368206 2.164692 34 H 3.990898 3.305023 3.917091 10.997643 2.197736 35 H 2.808391 5.334569 7.110486 9.347172 2.829942 36 H 4.068590 5.512340 6.830473 11.091638 2.771301 37 H 3.275014 6.411620 7.883651 10.194408 3.500352 38 H 3.769394 1.992603 4.082459 9.652717 1.934929 39 H 5.246961 3.539891 4.826317 11.463887 2.713423 40 H 7.577866 5.922493 5.387749 15.027273 4.725764 41 H 7.554750 5.218157 5.569255 13.929837 4.711396 42 H 6.375080 3.227743 2.152829 12.897035 3.924981 43 H 3.356721 7.350437 8.732445 7.730761 5.807828 44 H 7.161916 2.101101 2.150392 12.001552 4.923954 45 H 4.091007 8.430912 10.131231 5.633759 7.126049 46 H 2.472441 5.646825 7.817716 5.649994 4.744268 47 H 5.836498 9.802081 11.669245 3.492064 8.899979 48 H 4.856357 7.560193 9.748586 3.492508 7.154094 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075522 0.000000 15 C 1.507526 2.900591 3.870921 2.495299 0.000000 16 C 3.166957 3.088393 1.393893 3.837926 4.492074 17 C 3.567081 3.638463 1.394848 3.628319 4.912652 18 C 3.672788 4.411632 5.890166 4.293269 2.217671 19 C 4.447780 4.387819 2.448943 4.860993 5.831818 20 C 4.744649 4.798004 2.438514 4.689439 6.168603 21 C 4.829772 2.528393 3.456402 6.032851 5.414053 22 C 3.915460 4.551108 6.182000 4.770537 2.436317 23 C 5.075508 5.073312 2.792492 5.193667 6.529373 24 C 4.941022 5.523484 7.021086 5.352726 3.585955 25 C 5.612394 3.475155 4.082747 6.531267 6.171757 26 C 6.160051 6.702985 8.326558 6.588483 4.722504 27 C 5.225900 5.710203 7.008914 5.442192 4.126464 28 C 7.353929 7.816630 9.424309 7.674052 5.972486 29 C 6.587284 6.980576 8.277398 6.710071 5.511157 30 C 7.538318 7.938281 9.403758 7.727706 6.302813 31 C 8.919025 9.261914 10.705493 9.041706 7.719918 32 H 1.093368 2.820438 2.635101 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184180 2.624550 34 H 2.746431 1.088995 2.863234 4.224681 3.072415 35 H 2.167554 4.191490 3.541528 1.090542 2.755609 36 H 2.171109 4.245527 2.704377 1.092563 3.447506 37 H 2.163675 4.706015 4.018083 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780722 3.754845 39 H 3.754694 3.880218 2.130412 3.633868 4.938891 40 H 5.160675 5.067999 3.424297 5.641539 6.474510 41 H 5.625716 5.706002 3.422494 5.392216 7.024277 42 H 4.987965 2.864162 3.752798 6.272080 5.569143 43 H 4.950313 5.421721 7.181566 5.813786 3.495954 44 H 6.467523 4.458264 4.880724 7.254565 7.021148 45 H 6.338557 6.920687 8.607353 6.861662 4.845959 46 H 4.582929 5.063026 6.147830 4.727752 3.726462 47 H 8.289247 8.742358 10.415586 8.629912 6.866058 48 H 7.054457 7.380093 8.513196 7.064640 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630573 6.796717 0.000000 19 C 1.383866 2.783045 7.992316 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512281 4.146535 6.839078 4.231704 4.779626 22 C 6.655572 7.280649 1.367525 8.010997 8.550832 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900570 7.769795 1.475712 9.254086 9.142635 25 C 4.684466 4.172279 7.311658 5.295924 4.835139 26 C 9.124134 9.134328 2.510018 10.489407 10.501573 27 C 8.073762 7.529232 2.484028 9.380224 8.907353 28 C 10.313427 10.123090 3.780480 11.671392 11.503199 29 C 9.392551 8.694770 3.763652 10.680793 10.061237 30 C 10.435022 9.928210 4.269689 11.759738 11.305441 31 C 11.782758 11.147588 5.704849 13.092457 12.514355 32 H 2.751609 3.851144 4.310072 3.981720 4.821371 33 H 4.138241 4.472316 3.619761 5.461278 5.724281 34 H 2.923682 4.160075 4.698857 4.202639 5.157655 35 H 4.564345 3.834102 4.110070 5.586223 4.990220 36 H 3.375647 3.006523 5.356520 4.162618 3.855309 37 H 4.557284 4.631806 4.321654 5.525747 5.585544 38 H 3.997462 2.872342 4.913091 5.045456 4.186702 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647435 1.082440 3.409956 41 H 3.839261 2.163305 8.902046 3.399868 1.083115 42 H 3.413520 4.633182 7.090609 4.060035 5.146658 43 H 7.572862 8.317717 2.212360 8.918025 9.575063 44 H 5.568938 4.711311 8.037570 6.063933 5.265368 45 H 9.262043 9.535399 2.740325 10.627928 10.875490 46 H 7.296819 6.558437 2.673269 8.561118 7.928200 47 H 11.252782 11.158093 4.654792 12.618402 12.535918 48 H 9.717890 8.765492 4.630823 10.952283 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887879 0.000000 23 C 4.793411 8.844296 0.000000 24 C 7.843041 2.537891 9.783423 0.000000 25 C 2.091290 7.716072 5.337616 8.015759 0.000000 26 C 8.968717 3.031558 11.090658 1.400534 9.219001 27 C 7.911952 3.763490 9.721627 1.400282 7.722862 28 C 9.999185 4.411651 12.189209 2.421701 10.038021 29 C 9.059747 4.946479 10.951978 2.422021 8.678125 30 C 10.041137 5.207926 12.127724 2.794161 9.793712 31 C 11.273142 6.619130 13.399421 4.229344 10.874305 32 H 4.832729 4.221099 4.846607 5.693979 5.970465 33 H 3.238946 3.841584 6.110542 4.617507 3.884539 34 H 2.644526 4.519295 5.146414 5.957428 4.136241 35 H 6.343434 4.880628 5.735271 4.918594 6.513558 36 H 6.019883 5.791771 4.337514 6.413345 6.495721 37 H 6.910560 4.657009 5.955658 5.393429 7.551915 38 H 3.704654 5.656250 5.087349 5.588757 3.184478 39 H 4.595828 7.261602 3.369154 7.389787 4.182815 40 H 4.722241 8.516213 2.161390 9.973723 6.026519 41 H 5.584033 9.420635 2.144255 9.811982 5.308918 42 H 1.080325 6.935648 4.875519 8.213686 3.150649 43 H 7.626898 1.079885 9.814548 2.942674 8.520657 44 H 3.135550 8.553150 5.900939 8.605813 1.080411 45 H 9.184381 2.744551 11.344311 2.162202 9.659434 46 H 7.222170 4.025524 8.807356 2.146585 6.913927 47 H 10.899322 5.074798 13.184725 3.404352 11.000563 48 H 9.327133 5.884773 11.093235 3.404991 8.707577 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803829 6.149355 8.073741 7.527823 8.391051 33 H 5.757620 4.828442 6.832280 6.067044 6.965630 34 H 7.023581 6.362709 8.230861 7.672804 8.517533 35 H 6.212403 4.762308 7.163771 5.942875 7.048831 36 H 7.669821 6.423078 8.738891 7.661760 8.736545 37 H 6.492478 5.654647 7.606922 6.901272 7.786381 38 H 6.948233 5.177914 7.789923 6.254273 7.489536 39 H 8.782826 6.971210 9.663835 8.044082 9.336608 40 H 11.151030 10.207430 12.381746 11.535257 12.558790 41 H 11.193726 9.449262 12.122592 10.524523 11.819425 42 H 9.271029 8.448604 10.383682 9.654011 10.558329 43 H 2.929452 4.299337 4.257880 5.300034 5.282875 44 H 9.812811 8.162376 10.524551 8.998537 10.153373 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280021 3.311361 0.000000 34 H 9.881842 2.593473 1.778241 0.000000 35 H 8.298175 3.058454 4.283882 4.731158 0.000000 36 H 10.024245 2.492571 4.743949 4.530547 1.775879 37 H 9.105274 2.474347 4.898135 4.856639 1.774418 38 H 8.656555 4.034875 2.572726 3.479122 3.481586 39 H 10.487015 4.307085 4.508509 4.617224 3.520242 40 H 13.918222 4.511743 6.141408 4.678046 6.461717 41 H 12.964780 5.797383 6.571418 6.157458 5.546198 42 H 11.838571 4.756460 3.632033 2.540595 6.742331 43 H 6.622787 5.156423 4.671932 5.293536 5.938732 44 H 11.138795 6.907504 4.774812 5.187907 7.120414 45 H 4.583627 6.828192 6.012232 7.076436 6.644667 46 H 4.597344 5.589876 4.283478 5.827754 3.960754 47 H 2.675814 8.947571 7.746822 9.088863 8.163841 48 H 2.675812 8.060001 6.517824 8.175877 6.188186 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980122 4.815740 0.000000 39 H 3.152709 4.691594 2.393511 0.000000 40 H 4.970395 6.179276 6.022935 4.948348 0.000000 41 H 4.520328 6.286951 4.733637 2.493933 4.298068 42 H 6.245944 7.042933 4.522037 5.253963 4.318948 43 H 6.830348 5.623620 6.644734 8.319428 9.355968 44 H 7.183446 8.308050 3.708320 4.557397 6.825453 45 H 7.949716 6.655137 7.500150 9.294538 11.201783 46 H 5.631623 5.100236 4.219369 5.944361 9.440629 47 H 9.706807 8.492869 8.836178 10.724669 13.291496 48 H 7.932190 7.348992 6.309695 8.009350 11.864031 41 42 43 44 45 41 H 0.000000 42 H 6.041789 0.000000 43 H 10.463838 7.606704 0.000000 44 H 5.539496 4.166573 9.360720 0.000000 45 H 11.637238 9.364794 2.295248 10.334973 0.000000 46 H 8.426137 7.828074 4.765982 7.323360 4.294927 47 H 13.175608 11.237217 4.714643 11.497351 2.454825 48 H 10.460091 10.014967 6.315966 8.904782 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833778 0.0627171 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234075008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8812907964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000568 -0.000003503 -0.000002256 2 9 0.000000394 -0.000002272 -0.000000363 3 9 -0.000000349 0.000002008 0.000000459 4 8 -0.000000242 0.000001581 0.000000608 5 7 0.000000319 -0.000000847 0.000003412 6 7 -0.000000061 -0.000000454 -0.000001606 7 7 -0.000000082 0.000000684 0.000004174 8 7 0.000000291 -0.000000726 0.000005658 9 7 -0.000000413 0.000001888 -0.000000532 10 6 -0.000000022 0.000000197 0.000000164 11 6 0.000000030 -0.000000374 -0.000001754 12 6 0.000000291 -0.000001390 0.000001510 13 6 -0.000000085 0.000000637 0.000000319 14 6 -0.000000259 0.000001200 -0.000003041 15 6 0.000000272 -0.000001181 -0.000001982 16 6 0.000000114 -0.000000558 -0.000000075 17 6 -0.000000463 0.000002387 0.000000507 18 6 0.000000230 -0.000001504 -0.000001845 19 6 -0.000000054 -0.000000170 -0.000000039 20 6 -0.000000470 0.000002879 0.000000681 21 6 0.000000233 -0.000001738 0.000004116 22 6 0.000000504 -0.000003246 -0.000002129 23 6 -0.000000239 0.000001561 0.000000463 24 6 0.000000115 -0.000000795 -0.000001559 25 6 0.000000043 0.000000625 0.000005507 26 6 0.000000231 -0.000001784 -0.000002025 27 6 -0.000000198 0.000000864 -0.000000754 28 6 0.000000157 -0.000001104 -0.000001721 29 6 -0.000000365 0.000001625 -0.000000635 30 6 -0.000000204 0.000000559 -0.000000961 31 6 -0.000000013 0.000001464 -0.000000905 32 1 0.000000188 -0.000001409 -0.000002161 33 1 0.000000302 -0.000001500 0.000001615 34 1 0.000000472 -0.000002555 0.000001089 35 1 -0.000000441 0.000002164 -0.000002725 36 1 -0.000000374 0.000001741 -0.000003048 37 1 -0.000000210 0.000000697 -0.000004438 38 1 -0.000000279 0.000001818 0.000001911 39 1 -0.000000568 0.000003401 0.000000812 40 1 0.000000214 -0.000001167 -0.000000183 41 1 -0.000000710 0.000004223 0.000000955 42 1 0.000000586 -0.000002880 0.000003748 43 1 0.000000711 -0.000004362 -0.000002311 44 1 -0.000000141 0.000001649 0.000006591 45 1 0.000000485 -0.000003060 -0.000002629 46 1 -0.000000300 0.000001642 -0.000000464 47 1 0.000000287 -0.000001825 -0.000002151 48 1 -0.000000495 0.000002912 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006591 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000036 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -2.32D-11 DEPred=-4.02D-12 R= 5.77D+00 Trust test= 5.77D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.09130442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92108 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 0.00001 0.00001 -2.84317 D6 -0.75743 -0.00000 0.00000 0.00001 0.00001 -0.75742 D7 1.35575 0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03743 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00001 -0.00001 -1.02796 D11 1.05841 -0.00000 0.00000 -0.00001 -0.00001 1.05840 D12 3.12154 -0.00000 0.00000 -0.00001 -0.00001 3.12152 D13 1.97337 -0.00000 0.00000 -0.00002 -0.00002 1.97336 D14 -2.22345 -0.00000 0.00000 -0.00002 -0.00002 -2.22347 D15 -0.16033 -0.00000 0.00000 -0.00002 -0.00002 -0.16035 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 -0.00000 0.00000 -0.00001 -0.00001 1.25049 D32 -2.98703 -0.00000 0.00000 -0.00000 -0.00000 -2.98704 D33 -2.99200 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 -0.00000 0.00000 -0.00001 -0.00001 -0.82032 D35 1.22534 -0.00000 0.00000 -0.00001 -0.00001 1.22534 D36 1.17484 -0.00000 0.00000 -0.00000 -0.00000 1.17483 D37 -2.93666 -0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00000 -0.00000 -0.89101 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23014 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20079 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97219 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06358 -0.00000 0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14875 D51 -1.99929 -0.00000 0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96994 0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16520 0.00000 0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03103 D63 1.92998 -0.00000 0.00000 -0.00000 -0.00000 1.92998 D64 -1.22229 -0.00000 0.00000 -0.00000 -0.00000 -1.22229 D65 -2.17097 -0.00000 0.00000 -0.00000 -0.00000 -2.17098 D66 0.95995 -0.00000 0.00000 -0.00000 -0.00000 0.95994 D67 -0.10477 -0.00000 0.00000 -0.00000 -0.00000 -0.10477 D68 3.02615 -0.00000 0.00000 -0.00000 -0.00000 3.02615 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92632 -0.00000 0.00000 -0.00001 -0.00001 -2.92633 D90 0.21690 -0.00000 0.00000 -0.00001 -0.00001 0.21689 D91 0.22994 -0.00000 0.00000 -0.00001 -0.00001 0.22993 D92 -2.91003 -0.00000 0.00000 -0.00001 -0.00001 -2.91004 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.910997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763217 -1.701226 2.596209 2 9 0 -3.549692 -0.999997 1.766477 3 9 0 -6.991842 -0.956906 -1.399054 4 8 0 -0.814827 0.236549 -1.265587 5 7 0 -2.119266 2.019137 0.700717 6 7 0 1.555793 -1.052661 0.249857 7 7 0 -1.848970 2.725789 -0.421536 8 7 0 -3.658859 3.572137 0.623487 9 7 0 8.633217 0.990170 -1.670537 10 6 0 -1.514163 -0.222342 -0.134547 11 6 0 -0.878704 -1.580816 0.288855 12 6 0 -1.367258 0.817531 1.004083 13 6 0 -2.998763 -0.433024 -0.467693 14 6 0 -0.818951 -2.561833 -0.886513 15 6 0 0.489520 -1.408346 0.897833 16 6 0 -3.943043 -0.806185 0.487305 17 6 0 -3.470908 -0.247410 -1.767011 18 6 0 2.659052 -0.984233 1.074822 19 6 0 -5.286130 -0.988517 0.208101 20 6 0 -4.810059 -0.419725 -2.100293 21 6 0 -3.203892 2.529744 1.300517 22 6 0 2.417619 -1.300311 2.383229 23 6 0 -5.695380 -0.787377 -1.100701 24 6 0 3.954108 -0.573980 0.498412 25 6 0 -2.799318 3.644600 -0.421956 26 6 0 5.152290 -0.726560 1.207336 27 6 0 3.990558 -0.017059 -0.785838 28 6 0 6.357729 -0.323900 0.655568 29 6 0 5.190599 0.387103 -1.349180 30 6 0 6.379803 0.236052 -0.627283 31 6 0 7.626008 0.652827 -1.204364 32 1 0 -1.530176 -1.997605 1.061723 33 1 0 -0.313117 1.081637 1.107637 34 1 0 -1.735317 0.429379 1.952651 35 1 0 -0.160351 -2.178855 -1.666806 36 1 0 -1.815113 -2.714644 -1.308419 37 1 0 -0.436376 -3.527039 -0.546641 38 1 0 -1.012751 1.183347 -1.366041 39 1 0 -2.758110 0.033486 -2.532423 40 1 0 -5.983031 -1.275055 0.985213 41 1 0 -5.163955 -0.273202 -3.113420 42 1 0 -3.613270 2.120617 2.212727 43 1 0 3.102536 -1.307127 3.218091 44 1 0 -2.866921 4.390573 -1.200570 45 1 0 5.152792 -1.174146 2.194901 46 1 0 3.064282 0.097084 -1.336175 47 1 0 7.280727 -0.446829 1.210490 48 1 0 5.210265 0.819966 -2.342881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447624 0.000000 3 F 8.755402 4.676627 0.000000 4 O 4.599854 4.266374 6.292666 0.000000 5 N 5.073726 3.506727 6.083409 2.957284 0.000000 6 N 2.560113 5.326245 8.705753 3.094911 4.810953 7 N 5.960601 4.643419 6.400540 2.824569 1.353465 8 N 7.159242 4.714101 5.975925 4.773182 2.188177 9 N 9.348029 12.813943 15.748247 9.486700 11.058821 10 C 3.851049 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107233 6.372500 2.392318 3.829920 12 C 3.663048 2.940693 6.368645 2.407098 1.449622 13 C 5.014810 2.369916 4.133590 2.419615 2.855133 14 C 3.920873 4.115172 6.398677 2.823943 5.019502 15 C 1.745042 4.151690 7.839021 3.014529 4.311874 16 C 5.234258 1.352246 3.588348 3.734388 3.369592 17 C 6.251326 3.613604 3.610506 2.745980 3.613011 18 C 2.534341 6.247171 9.962959 4.362988 5.656192 19 C 6.542600 2.333214 2.343800 4.864678 4.395189 20 C 7.400052 4.108181 2.353821 4.133921 4.586291 21 C 5.942885 3.577118 5.813173 4.189423 1.340483 22 C 1.715558 6.006611 10.146996 5.111213 5.867956 23 C 7.497716 3.587463 1.341106 4.989530 4.889807 24 C 3.981610 7.622106 11.115791 5.148921 6.606894 25 C 7.097804 5.188890 6.301256 4.032955 2.089257 26 C 4.705625 8.724214 12.422812 6.530652 7.789162 27 C 4.968943 8.020964 11.039586 4.835929 6.609530 28 C 6.079612 9.992409 13.521583 7.446510 8.794959 29 C 6.287203 9.382114 12.256455 6.007895 7.765290 30 C 6.759437 10.288478 13.446920 7.222890 8.785053 31 C 8.190472 11.681353 14.707504 8.451316 10.023298 32 H 2.775273 2.360158 6.080153 3.304472 4.075729 33 H 3.334466 3.904189 7.419199 2.568673 2.075250 34 H 3.346090 2.317269 6.386451 3.352840 2.059632 35 H 4.387984 4.966364 6.945078 2.534461 5.202465 36 H 4.787580 3.924764 5.467758 3.116399 5.151487 37 H 3.827547 4.629168 7.092695 3.850286 5.928582 38 H 5.212892 4.584292 6.350693 0.972467 2.488856 39 H 6.458470 4.491685 4.493315 2.328617 3.847613 40 H 6.949013 2.570441 2.608380 5.836212 5.085402 41 H 8.352872 5.191095 2.597628 4.752814 5.391899 42 H 5.822987 3.153001 5.825020 4.845582 2.128032 43 H 2.452440 6.815691 11.105725 6.150775 6.683444 44 H 8.043846 6.190945 6.756471 4.633707 3.130111 45 H 4.439282 8.714764 12.667116 7.041130 8.081613 46 H 4.898210 7.387469 10.111403 3.882258 5.891722 47 H 6.780241 10.858780 14.518130 8.493289 9.731429 48 H 7.108253 9.845606 12.366871 6.148389 8.026427 6 7 8 9 10 6 N 0.000000 7 N 5.130289 0.000000 8 N 6.980039 2.254789 0.000000 9 N 7.612556 10.698067 12.768095 0.000000 10 C 3.203408 2.980929 4.424071 10.334349 0.000000 11 C 2.491434 4.471344 5.864654 10.046185 1.558374 12 C 3.551155 2.430202 3.603351 10.353400 1.548998 13 C 4.652183 3.361882 4.203297 11.780292 1.536037 14 C 3.034525 5.407041 6.926093 10.127927 2.553819 15 C 1.297429 4.929537 6.487644 8.869566 2.546989 16 C 5.509476 4.205470 4.389648 12.885864 2.574302 17 C 5.475756 3.644296 4.509849 12.167611 2.548415 18 C 1.379286 6.027073 7.802577 6.864832 4.411210 19 C 6.842351 5.099665 4.860054 14.184242 3.864217 20 C 6.815268 4.634710 4.967817 13.523837 3.842662 21 C 6.049142 2.199935 1.323611 12.301001 3.533918 22 C 2.314163 6.502305 7.985050 7.766144 4.791671 23 C 7.380643 5.253425 5.111321 14.449675 4.328429 24 C 2.458217 6.738731 8.669671 5.389339 5.516001 25 C 6.440697 1.321883 1.355364 11.802873 4.085030 26 C 3.736027 7.974307 9.821202 4.831788 6.818832 27 C 2.841341 6.461890 8.566336 4.832338 5.546916 28 C 4.873837 8.821035 10.747659 3.509329 7.912097 29 C 4.223938 7.475661 9.609826 3.509784 6.841095 30 C 5.069638 8.599641 10.652165 2.595178 7.922601 31 C 6.470778 9.730632 11.798798 1.159995 9.244088 32 H 3.327950 4.961062 5.978743 10.940138 2.140765 33 H 2.963754 2.720377 4.198926 9.368219 2.164692 34 H 3.990908 3.305023 3.917093 10.997658 2.197736 35 H 2.808391 5.334572 7.110478 9.347170 2.829941 36 H 4.068589 5.512352 6.830467 11.091635 2.771302 37 H 3.275010 6.411624 7.883647 10.194403 3.500352 38 H 3.769386 1.992606 4.082453 9.652707 1.934930 39 H 5.246957 3.539898 4.826300 11.463875 2.713423 40 H 7.577867 5.922512 5.387754 15.027274 4.725764 41 H 7.554746 5.218171 5.569238 13.929823 4.711396 42 H 6.375089 3.227743 2.152829 12.897058 3.924972 43 H 3.356721 7.350422 8.732448 7.730763 5.807826 44 H 7.161909 2.101101 2.150392 12.001534 4.923957 45 H 4.091009 8.430890 10.131226 5.633759 7.126046 46 H 2.472438 5.646831 7.817729 5.649995 4.744270 47 H 5.836498 9.802060 11.669241 3.492064 8.899977 48 H 4.856356 7.560194 9.748597 3.492509 7.154095 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528205 0.000000 14 C 1.532141 3.910894 3.075519 0.000000 15 C 1.507526 2.900593 3.870921 2.495299 0.000000 16 C 3.166956 3.088395 1.393893 3.837919 4.492076 17 C 3.567083 3.638462 1.394848 3.628320 4.912652 18 C 3.672788 4.411636 5.890166 4.293269 2.217671 19 C 4.447780 4.387820 2.448943 4.860987 5.831820 20 C 4.744651 4.798003 2.438514 4.689438 6.168603 21 C 4.829769 2.528394 3.456391 6.032844 5.414056 22 C 3.915460 4.551109 6.182001 4.770538 2.436317 23 C 5.075508 5.073311 2.792492 5.193663 6.529374 24 C 4.941022 5.523490 7.021085 5.352725 3.585955 25 C 5.612395 3.475155 4.082754 6.531269 6.171755 26 C 6.160052 6.702987 8.326557 6.588486 4.722504 27 C 5.225898 5.710215 7.008912 5.442186 4.126463 28 C 7.353929 7.816633 9.424307 7.674053 5.972486 29 C 6.587283 6.980587 8.277395 6.710065 5.511156 30 C 7.538318 7.938288 9.403756 7.727704 6.302813 31 C 8.919024 9.261922 10.705490 9.041704 7.719918 32 H 1.093368 2.820435 2.635104 2.149376 2.110275 33 H 2.842349 1.091645 3.462449 4.184181 2.624549 34 H 2.746431 1.088995 2.863232 4.224680 3.072421 35 H 2.167554 4.191491 3.541522 1.090542 2.755610 36 H 2.171109 4.245527 2.704374 1.092563 3.447505 37 H 2.163675 4.706014 4.018083 1.092474 2.726288 38 H 3.224476 2.424249 2.713655 3.780724 3.754838 39 H 3.754697 3.880215 2.130412 3.633874 4.938890 40 H 5.160674 5.068001 3.424297 5.641531 6.474512 41 H 5.625718 5.706000 3.422494 5.392217 7.024277 42 H 4.987960 2.864162 3.752779 6.272068 5.569148 43 H 4.950313 5.421721 7.181567 5.813787 3.495954 44 H 6.467526 4.458264 4.880736 7.254569 7.021144 45 H 6.338559 6.920684 8.607352 6.861668 4.845961 46 H 4.582926 5.063042 6.147828 4.727741 3.726461 47 H 8.289249 8.742359 10.415584 8.629915 6.866058 48 H 7.054455 7.380107 8.513193 7.064631 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630576 6.796715 0.000000 19 C 1.383866 2.783045 7.992318 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512276 4.146518 6.839086 4.231696 4.779608 22 C 6.655577 7.280648 1.367525 8.011002 8.550832 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900571 7.769790 1.475712 9.254087 9.142630 25 C 4.684480 4.172283 7.311651 5.295940 4.835145 26 C 9.124136 9.134323 2.510018 10.489409 10.501569 27 C 8.073763 7.529225 2.484027 9.380224 8.907345 28 C 10.313429 10.123084 3.780480 11.671393 11.503193 29 C 9.392552 8.694762 3.763652 10.680791 10.061227 30 C 10.435023 9.928203 4.269689 11.759738 11.305433 31 C 11.782759 11.147580 5.704850 13.092456 12.514345 32 H 2.751611 3.851150 4.310073 3.981723 4.821377 33 H 4.138242 4.472316 3.619763 5.461279 5.724281 34 H 2.923681 4.160072 4.698868 4.202637 5.157651 35 H 4.564337 3.834098 4.110070 5.586214 4.990213 36 H 3.375638 3.006528 5.356520 4.162609 3.855311 37 H 4.557280 4.631809 4.321652 5.525744 5.585547 38 H 3.997467 2.872346 4.913080 5.045462 4.186707 39 H 3.350802 1.082976 6.587383 3.865986 2.145374 40 H 2.151581 3.865431 8.647439 1.082440 3.409956 41 H 3.839260 2.163305 8.902043 3.399868 1.083115 42 H 3.413503 4.633156 7.090624 4.060013 5.146628 43 H 7.572867 8.317716 2.212361 8.918031 9.575064 44 H 5.568955 4.711321 8.037558 6.063955 5.265383 45 H 9.262045 9.535396 2.740325 10.627932 10.875488 46 H 7.296820 6.558430 2.673269 8.561116 7.928191 47 H 11.252783 11.158088 4.654792 12.618403 12.535913 48 H 9.717889 8.765482 4.630823 10.952280 10.099633 21 22 23 24 25 21 C 0.000000 22 C 6.887886 0.000000 23 C 4.793397 8.844299 0.000000 24 C 7.843051 2.537891 9.783421 0.000000 25 C 2.091291 7.716064 5.337629 8.015750 0.000000 26 C 8.968722 3.031558 11.090657 1.400534 9.218986 27 C 7.911966 3.763491 9.721622 1.400282 7.722861 28 C 9.999192 4.411651 12.189206 2.421701 10.038006 29 C 9.059762 4.946480 10.951972 2.422021 8.678122 30 C 10.041148 5.207927 12.127720 2.794162 9.793703 31 C 11.273154 6.619131 13.399416 4.229345 10.874295 32 H 4.832726 4.221100 4.846612 5.693979 5.970469 33 H 3.238950 3.841579 6.110542 4.617513 3.884537 34 H 2.644527 4.519303 5.146411 5.957440 4.136242 35 H 6.343426 4.880630 5.735262 4.918594 6.513557 36 H 6.019873 5.791771 4.337509 6.413344 6.495726 37 H 6.910554 4.657009 5.955658 5.393425 7.551916 38 H 3.704648 5.656237 5.087354 5.588745 3.184475 39 H 4.595809 7.261599 3.369154 7.389780 4.182812 40 H 4.722237 8.516219 2.161390 9.973725 6.026537 41 H 5.584012 9.420635 2.144255 9.811975 5.308922 42 H 1.080325 6.935665 4.875491 8.213704 3.150650 43 H 7.626907 1.079885 9.814552 2.942674 8.520646 44 H 3.135550 8.553137 5.900959 8.605799 1.080411 45 H 9.184383 2.744550 11.344312 2.162202 9.659415 46 H 7.222187 4.025525 8.807350 2.146585 6.913933 47 H 10.899327 5.074798 13.184723 3.404353 11.000544 48 H 9.327151 5.884774 11.093226 3.404991 8.707579 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803831 6.149354 8.073742 7.527822 8.391051 33 H 5.757620 4.828458 6.832283 6.067060 6.965640 34 H 7.023590 6.362725 8.230872 7.672821 8.517547 35 H 6.212407 4.762301 7.163773 5.942869 7.048830 36 H 7.669824 6.423073 8.738893 7.661755 8.736543 37 H 6.492480 5.654637 7.606923 6.901262 7.786376 38 H 6.948219 5.177906 7.789908 6.254266 7.489525 39 H 8.782818 6.971201 9.663826 8.044071 9.336597 40 H 11.151033 10.207431 12.381749 11.535257 12.558791 41 H 11.193720 9.449251 12.122584 10.524510 11.819414 42 H 9.271045 8.448625 10.383700 9.654033 10.558350 43 H 2.929451 4.299338 4.257880 5.300036 5.282877 44 H 9.812788 8.162368 10.524528 8.998527 10.153355 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280033 3.311355 0.000000 34 H 9.881856 2.593470 1.778241 0.000000 35 H 8.298173 3.058454 4.283886 4.731159 0.000000 36 H 10.024244 2.492570 4.743951 4.530544 1.775879 37 H 9.105269 2.474348 4.898134 4.856639 1.774418 38 H 8.656544 4.034875 2.572725 3.479121 3.481587 39 H 10.487004 4.307091 4.508509 4.617220 3.520241 40 H 13.918223 4.511745 6.141409 4.678045 6.461706 41 H 12.964767 5.797389 6.571418 6.157454 5.546193 42 H 11.838594 4.756453 3.632040 2.540597 6.742320 43 H 6.622789 5.156424 4.671926 5.293544 5.938734 44 H 11.138776 6.907509 4.774809 5.187908 7.120414 45 H 4.583627 6.828194 6.012226 7.076441 6.644675 46 H 4.597344 5.589873 4.283502 5.827773 3.960742 47 H 2.675814 8.947572 7.746822 9.088871 8.163846 48 H 2.675812 8.059999 6.517845 8.175895 6.188176 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980130 4.815741 0.000000 39 H 3.152721 4.691601 2.393514 0.000000 40 H 4.970383 6.179270 6.022940 4.948349 0.000000 41 H 4.520333 6.286956 4.733641 2.493933 4.298068 42 H 6.245926 7.042924 4.522029 5.253938 4.318929 43 H 6.830349 5.623621 6.644720 8.319425 9.355976 44 H 7.183457 8.308054 3.708319 4.557399 6.825477 45 H 7.949722 6.655145 7.500133 9.294533 11.201788 46 H 5.631614 5.100220 4.219367 5.944351 9.440629 47 H 9.706811 8.492872 8.836162 10.724661 13.291500 48 H 7.932182 7.348979 6.309691 8.009337 11.864029 41 42 43 44 45 41 H 0.000000 42 H 6.041757 0.000000 43 H 10.463837 7.606723 0.000000 44 H 5.539509 4.166573 9.360704 0.000000 45 H 11.637235 9.364808 2.295245 10.334947 0.000000 46 H 8.426126 7.828096 4.765985 7.323361 4.294927 47 H 13.175600 11.237234 4.714643 11.497323 2.454825 48 H 10.460076 10.014991 6.315968 8.904777 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627171 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9233104763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8811937654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2858. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2858. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3327 1574. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000564 -0.000003470 -0.000002346 2 9 0.000000387 -0.000002233 -0.000000416 3 9 -0.000000310 0.000002005 0.000000490 4 8 -0.000000250 0.000001739 0.000000658 5 7 0.000000183 -0.000000973 0.000003119 6 7 0.000000123 -0.000000321 -0.000001676 7 7 -0.000000074 0.000000391 0.000004022 8 7 0.000000322 -0.000000676 0.000005816 9 7 -0.000000241 0.000002004 -0.000000593 10 6 -0.000000044 0.000000212 0.000000174 11 6 0.000000034 -0.000000428 -0.000001795 12 6 0.000000245 -0.000001304 0.000001551 13 6 -0.000000125 0.000000706 0.000000188 14 6 -0.000000277 0.000001139 -0.000003100 15 6 0.000000076 -0.000001276 -0.000001727 16 6 0.000000034 -0.000000595 0.000000029 17 6 -0.000000360 0.000002374 0.000000644 18 6 0.000000209 -0.000001602 -0.000001775 19 6 0.000000132 -0.000000129 0.000000109 20 6 -0.000000512 0.000002852 0.000000677 21 6 0.000000513 -0.000001506 0.000004322 22 6 0.000000530 -0.000003224 -0.000002150 23 6 -0.000000322 0.000001610 0.000000287 24 6 0.000000122 -0.000000794 -0.000001523 25 6 -0.000000066 0.000000494 0.000005543 26 6 0.000000315 -0.000001818 -0.000002031 27 6 -0.000000146 0.000000967 -0.000000878 28 6 0.000000178 -0.000001043 -0.000001903 29 6 -0.000000175 0.000001634 -0.000000479 30 6 -0.000000028 0.000000687 -0.000001121 31 6 -0.000000623 0.000001165 -0.000000616 32 1 0.000000197 -0.000001375 -0.000002180 33 1 0.000000287 -0.000001466 0.000001617 34 1 0.000000478 -0.000002568 0.000001082 35 1 -0.000000429 0.000002175 -0.000002724 36 1 -0.000000358 0.000001748 -0.000003045 37 1 -0.000000223 0.000000705 -0.000004432 38 1 -0.000000287 0.000001770 0.000001907 39 1 -0.000000596 0.000003342 0.000000780 40 1 0.000000178 -0.000001151 -0.000000189 41 1 -0.000000714 0.000004200 0.000000936 42 1 0.000000620 -0.000002807 0.000003768 43 1 0.000000715 -0.000004374 -0.000002338 44 1 -0.000000173 0.000001600 0.000006538 45 1 0.000000479 -0.000003127 -0.000002636 46 1 -0.000000314 0.000001673 -0.000000450 47 1 0.000000257 -0.000001874 -0.000002164 48 1 -0.000000532 0.000002942 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006538 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000112 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 1.36D-11 DEPred=-5.91D-12 R=-2.31D+00 Trust test=-2.31D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.31055624D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13914 0.86086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 -0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12250 -0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84317 -0.00000 -0.00001 0.00000 -0.00000 -2.84318 D6 -0.75742 -0.00000 -0.00001 0.00000 -0.00001 -0.75743 D7 1.35576 0.00000 -0.00001 0.00000 -0.00000 1.35576 D8 3.03743 -0.00000 0.00000 -0.00000 0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 0.00000 -0.00000 0.00983 D10 -1.02796 0.00000 0.00001 -0.00000 0.00001 -1.02795 D11 1.05840 0.00000 0.00001 -0.00000 0.00000 1.05841 D12 3.12152 0.00000 0.00001 -0.00000 0.00001 3.12153 D13 1.97336 0.00000 0.00001 -0.00001 0.00001 1.97337 D14 -2.22347 0.00000 0.00001 -0.00001 0.00001 -2.22346 D15 -0.16035 0.00000 0.00001 -0.00001 0.00001 -0.16034 D16 -0.01600 -0.00000 0.00000 -0.00000 0.00000 -0.01600 D17 3.13213 0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 -0.00000 0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 -0.00001 0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 0.00000 3.13552 D26 0.01436 0.00000 -0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 -0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 -0.00000 0.00000 -0.92119 D31 1.25049 0.00000 0.00000 -0.00000 0.00000 1.25050 D32 -2.98704 0.00000 0.00000 -0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 -0.00000 0.00000 -2.99200 D34 -0.82032 0.00000 0.00000 -0.00000 0.00000 -0.82031 D35 1.22534 0.00000 0.00000 -0.00000 0.00000 1.22534 D36 1.17483 0.00000 0.00000 -0.00000 0.00000 1.17484 D37 -2.93666 0.00000 0.00000 -0.00000 0.00000 -2.93666 D38 -0.89101 0.00000 0.00000 -0.00000 0.00000 -0.89101 D39 1.23014 0.00000 0.00000 -0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20079 0.00000 0.00000 -0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 -0.00000 0.00000 -0.88804 D46 -2.97219 0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 -0.00000 0.00000 1.20380 D48 -3.07156 0.00000 0.00000 -0.00000 0.00000 -3.07156 D49 0.06358 0.00000 0.00000 -0.00000 0.00000 0.06358 D50 1.14875 0.00000 0.00000 -0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99929 D52 -0.96994 -0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16520 -0.00000 0.00000 0.00000 0.00000 2.16520 D54 1.11856 0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07151 0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 0.00000 1.05666 D62 -1.03103 0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.92998 0.00000 0.00000 0.00000 0.00000 1.92998 D64 -1.22229 0.00000 0.00000 0.00000 0.00000 -1.22229 D65 -2.17098 0.00000 0.00000 0.00000 0.00000 -2.17097 D66 0.95994 0.00000 0.00000 0.00000 0.00000 0.95995 D67 -0.10477 0.00000 0.00000 0.00000 0.00000 -0.10477 D68 3.02615 0.00000 0.00000 0.00000 0.00000 3.02615 D69 -0.00454 0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 -0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 0.00000 -0.00000 0.00410 D89 -2.92633 0.00000 0.00001 0.00001 0.00001 -2.92631 D90 0.21689 0.00000 0.00001 0.00001 0.00001 0.21691 D91 0.22993 0.00000 0.00001 0.00001 0.00001 0.22995 D92 -2.91004 0.00000 0.00001 0.00001 0.00001 -2.91002 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12349 0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.621631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701230 2.596207 2 9 0 -3.549690 -0.999985 1.766481 3 9 0 -6.991844 -0.956908 -1.399045 4 8 0 -0.814829 0.236543 -1.265593 5 7 0 -2.119262 2.019138 0.700709 6 7 0 1.555792 -1.052661 0.249857 7 7 0 -1.848974 2.725784 -0.421549 8 7 0 -3.658851 3.572142 0.623487 9 7 0 8.633217 0.990180 -1.670527 10 6 0 -1.514162 -0.222343 -0.134551 11 6 0 -0.878705 -1.580817 0.288853 12 6 0 -1.367253 0.817532 1.004076 13 6 0 -2.998763 -0.433024 -0.467693 14 6 0 -0.818952 -2.561836 -0.886513 15 6 0 0.489519 -1.408347 0.897831 16 6 0 -3.943042 -0.806180 0.487309 17 6 0 -3.470910 -0.247418 -1.767012 18 6 0 2.659051 -0.984235 1.074822 19 6 0 -5.286130 -0.988512 0.208107 20 6 0 -4.810062 -0.419734 -2.100291 21 6 0 -3.203881 2.529751 1.300518 22 6 0 2.417617 -1.300316 2.383228 23 6 0 -5.695382 -0.787378 -1.100695 24 6 0 3.954106 -0.573980 0.498414 25 6 0 -2.799320 3.644597 -0.421965 26 6 0 5.152290 -0.726576 1.207331 27 6 0 3.990555 -0.017041 -0.785829 28 6 0 6.357730 -0.323913 0.655566 29 6 0 5.190596 0.387124 -1.349169 30 6 0 6.379802 0.236057 -0.627278 31 6 0 7.626008 0.652835 -1.204356 32 1 0 -1.530178 -1.997604 1.061721 33 1 0 -0.313112 1.081638 1.107625 34 1 0 -1.735309 0.429383 1.952646 35 1 0 -0.160351 -2.178860 -1.666806 36 1 0 -1.815113 -2.714646 -1.308420 37 1 0 -0.436379 -3.527042 -0.546639 38 1 0 -1.012755 1.183341 -1.366051 39 1 0 -2.758113 0.033472 -2.532427 40 1 0 -5.983030 -1.275044 0.985222 41 1 0 -5.163959 -0.273216 -3.113418 42 1 0 -3.613252 2.120629 2.212733 43 1 0 3.102534 -1.307132 3.218090 44 1 0 -2.866929 4.390567 -1.200582 45 1 0 5.152793 -1.174178 2.194890 46 1 0 3.064278 0.097115 -1.336161 47 1 0 7.280728 -0.446855 1.210483 48 1 0 5.210262 0.820001 -2.342863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755399 4.676627 0.000000 4 O 4.599858 4.266373 6.292667 0.000000 5 N 5.073729 3.506721 6.083409 2.957285 0.000000 6 N 2.560113 5.326243 8.705752 3.094912 4.810950 7 N 5.960607 4.643410 6.400533 2.824568 1.353465 8 N 7.159242 4.714095 5.975932 4.773186 2.188177 9 N 9.348028 12.813937 15.748250 9.486701 11.058812 10 C 3.851051 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107236 6.372499 2.392318 3.829919 12 C 3.663051 2.940691 6.368646 2.407098 1.449622 13 C 5.014810 2.369916 4.133590 2.419615 2.855133 14 C 3.920872 4.115178 6.398678 2.823941 5.019502 15 C 1.745042 4.151689 7.839020 3.014531 4.311873 16 C 5.234255 1.352246 3.588348 3.734389 3.369589 17 C 6.251325 3.613604 3.610506 2.745980 3.613014 18 C 2.534341 6.247167 9.962958 4.362990 5.656190 19 C 6.542597 2.333214 2.343800 4.864678 4.395187 20 C 7.400050 4.108181 2.353821 4.133922 4.586294 21 C 5.942884 3.577113 5.813183 4.189427 1.340483 22 C 1.715558 6.006607 10.146994 5.111217 5.867957 23 C 7.497713 3.587464 1.341106 4.989530 4.889808 24 C 3.981610 7.622102 11.115791 5.148923 6.606889 25 C 7.097809 5.188881 6.301253 4.032957 2.089257 26 C 4.705624 8.724211 12.422812 6.530656 7.789164 27 C 4.968942 8.020958 11.039587 4.835928 6.609515 28 C 6.079612 9.992405 13.521584 7.446513 8.794959 29 C 6.287202 9.382107 12.256458 6.007894 7.765275 30 C 6.759436 10.288473 13.446922 7.222891 8.785045 31 C 8.190471 11.681348 14.707507 8.451317 10.023290 32 H 2.775273 2.360161 6.080149 3.304472 4.075729 33 H 3.334473 3.904188 7.419200 2.568671 2.075251 34 H 3.346088 2.317267 6.386454 3.352840 2.059632 35 H 4.387982 4.966370 6.945082 2.534460 5.202465 36 H 4.787578 3.924772 5.467760 3.116396 5.151487 37 H 3.827545 4.629174 7.092694 3.850285 5.928582 38 H 5.212899 4.584289 6.350690 0.972467 2.488858 39 H 6.458470 4.491685 4.493315 2.328618 3.847618 40 H 6.949010 2.570441 2.608380 5.836212 5.085399 41 H 8.352870 5.191095 2.597629 4.752814 5.391904 42 H 5.822983 3.153000 5.825037 4.845586 2.128032 43 H 2.452441 6.815687 11.105722 6.150779 6.683445 44 H 8.043852 6.190935 6.756464 4.633708 3.130111 45 H 4.439282 8.714762 12.667114 7.041135 8.081622 46 H 4.898209 7.387461 10.111405 3.882253 5.891698 47 H 6.780241 10.858777 14.518130 8.493293 9.731434 48 H 7.108252 9.845599 12.366875 6.148386 8.026405 6 7 8 9 10 6 N 0.000000 7 N 5.130289 0.000000 8 N 6.980036 2.254789 0.000000 9 N 7.612556 10.698065 12.768084 0.000000 10 C 3.203407 2.980926 4.424074 10.334347 0.000000 11 C 2.491434 4.471343 5.864655 10.046186 1.558374 12 C 3.551149 2.430202 3.603351 10.353391 1.548998 13 C 4.652182 3.361876 4.203301 11.780292 1.536037 14 C 3.034527 5.407038 6.926096 10.127931 2.553819 15 C 1.297429 4.929539 6.487643 8.869567 2.546990 16 C 5.509475 4.205462 4.389648 12.885863 2.574302 17 C 5.475756 3.644293 4.509860 12.167614 2.548415 18 C 1.379286 6.027077 7.802574 6.864832 4.411209 19 C 6.842350 5.099657 4.860055 14.184242 3.864217 20 C 6.815268 4.634705 4.967828 13.523842 3.842662 21 C 6.049136 2.199935 1.323611 12.300987 3.533921 22 C 2.314163 6.502312 7.985049 7.766143 4.791672 23 C 7.380643 5.253418 5.111328 14.449677 4.328429 24 C 2.458217 6.738733 8.669665 5.389339 5.516000 25 C 6.440697 1.321883 1.355364 11.802870 4.085029 26 C 3.736026 7.974318 9.821205 4.831787 6.818833 27 C 2.841343 6.461880 8.566319 4.832338 5.546912 28 C 4.873836 8.821044 10.747658 3.509329 7.912097 29 C 4.223939 7.475651 9.609809 3.509784 6.841091 30 C 5.069638 8.599641 10.652156 2.595178 7.922599 31 C 6.470778 9.730631 11.798788 1.159995 9.244086 32 H 3.327950 4.961060 5.978743 10.940138 2.140765 33 H 2.963748 2.720379 4.198925 9.368206 2.164692 34 H 3.990901 3.305023 3.917092 10.997645 2.197736 35 H 2.808392 5.334571 7.110483 9.347174 2.829942 36 H 4.068590 5.512347 6.830471 11.091639 2.771302 37 H 3.275013 6.411623 7.883649 10.194409 3.500352 38 H 3.769389 1.992606 4.082457 9.652709 1.934929 39 H 5.246958 3.539898 4.826313 11.463881 2.713423 40 H 7.577866 5.922503 5.387752 15.027272 4.725764 41 H 7.554747 5.218168 5.569253 13.929830 4.711396 42 H 6.375081 3.227743 2.152829 12.897039 3.924976 43 H 3.356721 7.350430 8.732446 7.730761 5.807827 44 H 7.161910 2.101101 2.150392 12.001534 4.923956 45 H 4.091007 8.430907 10.131235 5.633759 7.126049 46 H 2.472441 5.646810 7.817704 5.649995 4.744264 47 H 5.836497 9.802073 11.669246 3.492064 8.899979 48 H 4.856358 7.560177 9.748573 3.492509 7.154090 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532140 3.910894 3.075521 0.000000 15 C 1.507526 2.900592 3.870921 2.495299 0.000000 16 C 3.166957 3.088394 1.393893 3.837924 4.492075 17 C 3.567081 3.638464 1.394848 3.628318 4.912651 18 C 3.672788 4.411632 5.890165 4.293269 2.217671 19 C 4.447780 4.387820 2.448943 4.860990 5.831818 20 C 4.744649 4.798005 2.438514 4.689437 6.168602 21 C 4.829770 2.528393 3.456397 6.032847 5.414054 22 C 3.915460 4.551108 6.182000 4.770537 2.436316 23 C 5.075507 5.073312 2.792492 5.193664 6.529373 24 C 4.941022 5.523483 7.021085 5.352726 3.585955 25 C 5.612395 3.475155 4.082752 6.531269 6.171756 26 C 6.160051 6.702986 8.326557 6.588482 4.722503 27 C 5.225900 5.710200 7.008911 5.442194 4.126464 28 C 7.353928 7.816631 9.424308 7.674051 5.972486 29 C 6.587285 6.980573 8.277394 6.710073 5.511157 30 C 7.538318 7.938280 9.403756 7.727707 6.302813 31 C 8.919025 9.261913 10.705490 9.041707 7.719918 32 H 1.093368 2.820437 2.635102 2.149376 2.110275 33 H 2.842349 1.091645 3.462449 4.184180 2.624549 34 H 2.746431 1.088995 2.863233 4.224680 3.072417 35 H 2.167554 4.191490 3.541525 1.090542 2.755610 36 H 2.171109 4.245527 2.704376 1.092563 3.447505 37 H 2.163675 4.706014 4.018083 1.092474 2.726288 38 H 3.224476 2.424250 2.713653 3.780723 3.754842 39 H 3.754694 3.880218 2.130412 3.633869 4.938889 40 H 5.160675 5.068000 3.424297 5.641536 6.474511 41 H 5.625716 5.706002 3.422495 5.392214 7.024276 42 H 4.987962 2.864162 3.752789 6.272074 5.569144 43 H 4.950313 5.421721 7.181567 5.813786 3.495954 44 H 6.467525 4.458264 4.880731 7.254568 7.021146 45 H 6.338556 6.920690 8.607353 6.861660 4.845959 46 H 4.582929 5.063021 6.147825 4.727756 3.726462 47 H 8.289247 8.742360 10.415585 8.629910 6.866057 48 H 7.054457 7.380089 8.513191 7.064644 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630574 6.796715 0.000000 19 C 1.383866 2.783045 7.992316 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512279 4.146529 6.839080 4.231701 4.779621 22 C 6.655574 7.280648 1.367525 8.010999 8.550831 23 C 2.364911 2.384075 8.635287 1.385967 1.384972 24 C 7.900570 7.769792 1.475712 9.254085 9.142631 25 C 4.684473 4.172285 7.311653 5.295933 4.835147 26 C 9.124135 9.134325 2.510018 10.489408 10.501570 27 C 8.073760 7.529227 2.484027 9.380222 8.907348 28 C 10.313428 10.123087 3.780480 11.671392 11.503195 29 C 9.392549 8.694764 3.763652 10.680790 10.061231 30 C 10.435021 9.928205 4.269689 11.759737 11.305436 31 C 11.782757 11.147583 5.704850 13.092455 12.514349 32 H 2.751610 3.851146 4.310073 3.981721 4.821372 33 H 4.138242 4.472317 3.619759 5.461279 5.724282 34 H 2.923682 4.160075 4.698860 4.202639 5.157655 35 H 4.564342 3.834099 4.110070 5.586219 4.990215 36 H 3.375644 3.006524 5.356520 4.162614 3.855308 37 H 4.557283 4.631806 4.321653 5.525746 5.585544 38 H 3.997464 2.872345 4.913085 5.045459 4.186705 39 H 3.350802 1.082976 6.587385 3.865986 2.145374 40 H 2.151581 3.865431 8.647436 1.082440 3.409956 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413511 4.633171 7.090613 4.060025 5.146646 43 H 7.572864 8.317716 2.212360 8.918027 9.575063 44 H 5.568947 4.711320 8.037563 6.063945 5.265381 45 H 9.262045 9.535397 2.740325 10.627930 10.875488 46 H 7.296816 6.558431 2.673269 8.561114 7.928194 47 H 11.252783 11.158090 4.654792 12.618403 12.535915 48 H 9.717886 8.765485 4.630823 10.952279 10.099637 21 22 23 24 25 21 C 0.000000 22 C 6.887882 0.000000 23 C 4.793406 8.844297 0.000000 24 C 7.843042 2.537891 9.783421 0.000000 25 C 2.091290 7.716068 5.337626 8.015751 0.000000 26 C 8.968721 3.031558 11.090657 1.400534 9.218995 27 C 7.911947 3.763490 9.721623 1.400282 7.722849 28 C 9.999188 4.411651 12.189207 2.421701 10.038013 29 C 9.059743 4.946478 10.951973 2.422021 8.678111 30 C 10.041136 5.207926 12.127721 2.794161 9.793701 31 C 11.273140 6.619130 13.399418 4.229345 10.874292 32 H 4.832727 4.221099 4.846609 5.693979 5.970467 33 H 3.238948 3.841581 6.110543 4.617506 3.884538 34 H 2.644527 4.519298 5.146414 5.957430 4.136242 35 H 6.343430 4.880629 5.735266 4.918595 6.513558 36 H 6.019878 5.791771 4.337511 6.413345 6.495725 37 H 6.910557 4.657008 5.955657 5.393429 7.551916 38 H 3.704652 5.656244 5.087351 5.588749 3.184478 39 H 4.595822 7.261600 3.369154 7.389783 4.182818 40 H 4.722239 8.516216 2.161390 9.973723 6.026529 41 H 5.584027 9.420634 2.144255 9.811978 5.308926 42 H 1.080325 6.935655 4.875508 8.213691 3.150650 43 H 7.626902 1.079885 9.814550 2.942674 8.520652 44 H 3.135550 8.553144 5.900953 8.605802 1.080411 45 H 9.184388 2.744552 11.344311 2.162202 9.659431 46 H 7.222161 4.025523 8.807351 2.146585 6.913911 47 H 10.899327 5.074798 13.184724 3.404352 11.000556 48 H 9.327126 5.884772 11.093229 3.404991 8.707560 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149355 8.073741 7.527823 8.391051 33 H 5.757621 4.828438 6.832280 6.067041 6.965629 34 H 7.023585 6.362709 8.230865 7.672804 8.517535 35 H 6.212403 4.762311 7.163771 5.942878 7.048832 36 H 7.669820 6.423081 8.738890 7.661762 8.736546 37 H 6.492476 5.654650 7.606921 6.901275 7.786381 38 H 6.948227 5.177904 7.789916 6.254264 7.489528 39 H 8.782821 6.971204 9.663830 8.044076 9.336601 40 H 11.151031 10.207429 12.381747 11.535255 12.558789 41 H 11.193722 9.449256 12.122587 10.524516 11.819419 42 H 9.271037 8.448603 10.383690 9.654010 10.558333 43 H 2.929453 4.299336 4.257881 5.300034 5.282875 44 H 9.812802 8.162360 10.524539 8.998519 10.153357 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280021 3.311358 0.000000 34 H 9.881844 2.593472 1.778241 0.000000 35 H 8.298177 3.058454 4.283883 4.731158 0.000000 36 H 10.024247 2.492570 4.743950 4.530545 1.775879 37 H 9.105275 2.474348 4.898134 4.856639 1.774418 38 H 8.656547 4.034875 2.572726 3.479122 3.481586 39 H 10.487009 4.307086 4.508510 4.617223 3.520239 40 H 13.918221 4.511744 6.141409 4.678046 6.461712 41 H 12.964773 5.797384 6.571419 6.157458 5.546193 42 H 11.838575 4.756456 3.632036 2.540596 6.742325 43 H 6.622787 5.156424 4.671929 5.293539 5.938732 44 H 11.138778 6.907507 4.774810 5.187908 7.120415 45 H 4.583627 6.828192 6.012234 7.076442 6.644665 46 H 4.597344 5.589876 4.283473 5.827751 3.960760 47 H 2.675814 8.947571 7.746824 9.088868 8.163840 48 H 2.675812 8.060001 6.517820 8.175875 6.188190 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980126 4.815740 0.000000 39 H 3.152712 4.691595 2.393513 0.000000 40 H 4.970390 6.179274 6.022937 4.948349 0.000000 41 H 4.520328 6.286951 4.733639 2.493933 4.298068 42 H 6.245935 7.042928 4.522034 5.253953 4.318938 43 H 6.830348 5.623619 6.644728 8.319426 9.355972 44 H 7.183453 8.308053 3.708321 4.557404 6.825465 45 H 7.949713 6.655133 7.500145 9.294535 11.201786 46 H 5.631628 5.100241 4.219358 5.944354 9.440626 47 H 9.706806 8.492866 8.836172 10.724664 13.291498 48 H 7.932194 7.348997 6.309684 8.009342 11.864027 41 42 43 44 45 41 H 0.000000 42 H 6.041777 0.000000 43 H 10.463837 7.606712 0.000000 44 H 5.539509 4.166574 9.360712 0.000000 45 H 11.637235 9.364807 2.295250 10.334967 0.000000 46 H 8.426131 7.828069 4.765981 7.323342 4.294927 47 H 13.175603 11.237227 4.714644 11.497340 2.454825 48 H 10.460083 10.014963 6.315965 8.904760 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234046715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8812879639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 417. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2233 2107. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 -0.000003472 -0.000002325 2 9 0.000000373 -0.000002279 -0.000000404 3 9 -0.000000356 0.000002007 0.000000458 4 8 -0.000000296 0.000001735 0.000000616 5 7 0.000000119 -0.000000943 0.000003198 6 7 0.000000096 -0.000000422 -0.000001607 7 7 0.000000122 0.000000589 0.000004154 8 7 0.000000177 -0.000000863 0.000005662 9 7 -0.000000380 0.000001919 -0.000000570 10 6 -0.000000065 0.000000189 0.000000204 11 6 0.000000038 -0.000000409 -0.000001776 12 6 0.000000254 -0.000001290 0.000001473 13 6 -0.000000134 0.000000682 0.000000210 14 6 -0.000000276 0.000001134 -0.000003099 15 6 0.000000131 -0.000001234 -0.000001793 16 6 0.000000139 -0.000000571 -0.000000002 17 6 -0.000000400 0.000002425 0.000000616 18 6 0.000000250 -0.000001524 -0.000001780 19 6 0.000000041 -0.000000175 0.000000037 20 6 -0.000000487 0.000002883 0.000000668 21 6 0.000000438 -0.000001627 0.000004217 22 6 0.000000536 -0.000003222 -0.000002179 23 6 -0.000000253 0.000001581 0.000000384 24 6 0.000000106 -0.000000810 -0.000001540 25 6 0.000000046 0.000000599 0.000005639 26 6 0.000000261 -0.000001708 -0.000002036 27 6 -0.000000163 0.000000861 -0.000000851 28 6 0.000000103 -0.000001057 -0.000001711 29 6 -0.000000296 0.000001536 -0.000000574 30 6 -0.000000162 0.000000624 -0.000001073 31 6 -0.000000191 0.000001356 -0.000000779 32 1 0.000000210 -0.000001398 -0.000002161 33 1 0.000000288 -0.000001475 0.000001615 34 1 0.000000460 -0.000002570 0.000001087 35 1 -0.000000438 0.000002173 -0.000002715 36 1 -0.000000367 0.000001742 -0.000003046 37 1 -0.000000216 0.000000701 -0.000004440 38 1 -0.000000254 0.000001793 0.000001918 39 1 -0.000000577 0.000003396 0.000000801 40 1 0.000000203 -0.000001182 -0.000000184 41 1 -0.000000724 0.000004231 0.000000950 42 1 0.000000549 -0.000002850 0.000003728 43 1 0.000000716 -0.000004365 -0.000002331 44 1 -0.000000144 0.000001637 0.000006569 45 1 0.000000478 -0.000003031 -0.000002590 46 1 -0.000000281 0.000001604 -0.000000479 47 1 0.000000281 -0.000001790 -0.000002129 48 1 -0.000000498 0.000002870 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006569 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000074 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 3.77D-11 DEPred=-3.62D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.72807508D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54894 0.45106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 -0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 -0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 -0.00001 -0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 -0.00001 -0.00000 -0.75743 D7 1.35576 -0.00000 0.00000 -0.00001 -0.00000 1.35575 D8 3.03744 0.00000 -0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 -0.00000 -0.00000 0.00001 0.00001 -1.02794 D11 1.05841 -0.00000 -0.00000 0.00001 0.00001 1.05841 D12 3.12153 -0.00000 -0.00000 0.00001 0.00001 3.12154 D13 1.97337 -0.00000 -0.00000 0.00002 0.00001 1.97338 D14 -2.22346 -0.00000 -0.00000 0.00002 0.00001 -2.22345 D15 -0.16034 -0.00000 -0.00000 0.00002 0.00001 -0.16033 D16 -0.01600 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00001 -0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 -0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 -0.00000 0.00000 0.00000 -0.92119 D31 1.25050 -0.00000 -0.00000 0.00000 0.00000 1.25050 D32 -2.98703 -0.00000 -0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 -0.00000 -0.00000 0.00000 0.00000 -2.99200 D34 -0.82031 -0.00000 -0.00000 0.00000 0.00000 -0.82031 D35 1.22534 -0.00000 -0.00000 0.00000 0.00000 1.22534 D36 1.17484 -0.00000 -0.00000 0.00000 0.00000 1.17484 D37 -2.93666 0.00000 -0.00000 0.00000 0.00000 -2.93666 D38 -0.89101 -0.00000 -0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 -0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 0.00000 0.00000 -2.97218 D47 1.20380 -0.00000 -0.00000 0.00000 0.00000 1.20381 D48 -3.07156 -0.00000 -0.00000 0.00000 0.00000 -3.07156 D49 0.06358 -0.00000 -0.00000 0.00000 0.00000 0.06358 D50 1.14876 -0.00000 -0.00000 0.00000 0.00000 1.14876 D51 -1.99929 -0.00000 -0.00000 0.00000 -0.00000 -1.99929 D52 -0.96994 0.00000 -0.00000 0.00000 -0.00000 -0.96994 D53 2.16520 -0.00000 -0.00000 0.00000 -0.00000 2.16520 D54 1.11856 -0.00000 -0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 0.00000 0.00000 -1.03102 D63 1.92998 -0.00000 -0.00000 -0.00000 -0.00000 1.92998 D64 -1.22229 -0.00000 -0.00000 -0.00000 -0.00000 -1.22229 D65 -2.17097 -0.00000 -0.00000 -0.00000 -0.00000 -2.17098 D66 0.95995 -0.00000 -0.00000 -0.00000 -0.00000 0.95994 D67 -0.10477 -0.00000 -0.00000 -0.00000 -0.00000 -0.10477 D68 3.02615 -0.00000 -0.00000 -0.00000 -0.00000 3.02615 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 -0.00000 0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92631 -0.00000 -0.00001 -0.00001 -0.00002 -2.92633 D90 0.21691 -0.00000 -0.00001 -0.00001 -0.00002 0.21689 D91 0.22995 -0.00000 -0.00001 -0.00001 -0.00002 0.22993 D92 -2.91002 -0.00000 -0.00001 -0.00001 -0.00002 -2.91004 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13966 0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00320 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.352224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701228 2.596203 2 9 0 -3.549686 -0.999988 1.766480 3 9 0 -6.991846 -0.956905 -1.399040 4 8 0 -0.814831 0.236549 -1.265597 5 7 0 -2.119267 2.019136 0.700710 6 7 0 1.555794 -1.052660 0.249854 7 7 0 -1.848991 2.725779 -0.421552 8 7 0 -3.658856 3.572140 0.623501 9 7 0 8.633224 0.990170 -1.670523 10 6 0 -1.514162 -0.222341 -0.134554 11 6 0 -0.878703 -1.580815 0.288846 12 6 0 -1.367253 0.817533 1.004074 13 6 0 -2.998764 -0.433023 -0.467695 14 6 0 -0.818948 -2.561831 -0.886523 15 6 0 0.489520 -1.408346 0.897827 16 6 0 -3.943041 -0.806180 0.487309 17 6 0 -3.470913 -0.247413 -1.767012 18 6 0 2.659052 -0.984234 1.074821 19 6 0 -5.286129 -0.988512 0.208109 20 6 0 -4.810066 -0.419729 -2.100288 21 6 0 -3.203878 2.529752 1.300531 22 6 0 2.417616 -1.300314 2.383227 23 6 0 -5.695384 -0.787376 -1.100692 24 6 0 3.954109 -0.573981 0.498414 25 6 0 -2.799337 3.644592 -0.421960 26 6 0 5.152289 -0.726561 1.207341 27 6 0 3.990563 -0.017060 -0.785837 28 6 0 6.357730 -0.323900 0.655576 29 6 0 5.190605 0.387101 -1.349175 30 6 0 6.379807 0.236051 -0.627275 31 6 0 7.626014 0.652827 -1.204352 32 1 0 -1.530176 -1.997606 1.061712 33 1 0 -0.313113 1.081641 1.107621 34 1 0 -1.735305 0.429381 1.952644 35 1 0 -0.160345 -2.178852 -1.666813 36 1 0 -1.815109 -2.714640 -1.308432 37 1 0 -0.436375 -3.527038 -0.546651 38 1 0 -1.012762 1.183346 -1.366054 39 1 0 -2.758118 0.033478 -2.532427 40 1 0 -5.983027 -1.275047 0.985224 41 1 0 -5.163965 -0.273209 -3.113415 42 1 0 -3.613239 2.120633 2.212752 43 1 0 3.102532 -1.307132 3.218090 44 1 0 -2.866955 4.390559 -1.200579 45 1 0 5.152788 -1.174147 2.194906 46 1 0 3.064288 0.097083 -1.336176 47 1 0 7.280726 -0.446829 1.210501 48 1 0 5.210274 0.819964 -2.342876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599859 4.266373 6.292667 0.000000 5 N 5.073726 3.506718 6.083403 2.957284 0.000000 6 N 2.560113 5.326242 8.705755 3.094917 4.810953 7 N 5.960608 4.643402 6.400516 2.824564 1.353465 8 N 7.159237 4.714093 5.975931 4.773189 2.188177 9 N 9.348028 12.813938 15.748258 9.486709 11.058824 10 C 3.851049 2.891715 5.669526 1.406735 2.467395 11 C 2.834481 3.107235 6.372499 2.392318 3.829919 12 C 3.663048 2.940690 6.368644 2.407097 1.449622 13 C 5.014807 2.369916 4.133590 2.419615 2.855130 14 C 3.920874 4.115180 6.398682 2.823941 5.019501 15 C 1.745041 4.151686 7.839020 3.014533 4.311873 16 C 5.234250 1.352246 3.588348 3.734389 3.369585 17 C 6.251324 3.613604 3.610506 2.745980 3.613010 18 C 2.534341 6.247165 9.962960 4.362995 5.656193 19 C 6.542592 2.333214 2.343800 4.864678 4.395181 20 C 7.400048 4.108181 2.353821 4.133922 4.586290 21 C 5.942876 3.577116 5.813189 4.189431 1.340483 22 C 1.715558 6.006602 10.146992 5.111220 5.867957 23 C 7.497709 3.587464 1.341106 4.989530 4.889802 24 C 3.981610 7.622100 11.115795 5.148930 6.606896 25 C 7.097807 5.188874 6.301237 4.032957 2.089256 26 C 4.705624 8.724206 12.422814 6.530660 7.789163 27 C 4.968943 8.020961 11.039594 4.835938 6.609534 28 C 6.079611 9.992402 13.521587 7.446519 8.794961 29 C 6.287203 9.382111 12.256466 6.007904 7.765294 30 C 6.759436 10.288473 13.446928 7.222899 8.785055 31 C 8.190471 11.681349 14.707514 8.451326 10.023301 32 H 2.775272 2.360161 6.080148 3.304472 4.075729 33 H 3.334474 3.904188 7.419198 2.568670 2.075251 34 H 3.346082 2.317268 6.386454 3.352839 2.059632 35 H 4.387983 4.966372 6.945089 2.534461 5.202465 36 H 4.787580 3.924777 5.467765 3.116393 5.151485 37 H 3.827548 4.629175 7.092697 3.850285 5.928581 38 H 5.212901 4.584288 6.350686 0.972467 2.488858 39 H 6.458470 4.491685 4.493315 2.328618 3.847616 40 H 6.949004 2.570441 2.608380 5.836212 5.085394 41 H 8.352869 5.191096 2.597628 4.752815 5.391899 42 H 5.822971 3.153010 5.825055 4.845592 2.128032 43 H 2.452441 6.815681 11.105720 6.150782 6.683445 44 H 8.043852 6.190926 6.756441 4.633707 3.130110 45 H 4.439281 8.714754 12.667115 7.041138 8.081613 46 H 4.898211 7.387469 10.111414 3.882268 5.891727 47 H 6.780240 10.858771 14.518133 8.493298 9.731430 48 H 7.108253 9.845605 12.366885 6.148398 8.026432 6 7 8 9 10 6 N 0.000000 7 N 5.130297 0.000000 8 N 6.980040 2.254789 0.000000 9 N 7.612556 10.698089 12.768099 0.000000 10 C 3.203409 2.980921 4.424076 10.334352 0.000000 11 C 2.491434 4.471340 5.864657 10.046185 1.558374 12 C 3.551151 2.430202 3.603351 10.353396 1.548998 13 C 4.652185 3.361864 4.203303 11.780298 1.536037 14 C 3.034526 5.407032 6.926099 10.127927 2.553819 15 C 1.297429 4.929542 6.487643 8.869567 2.546990 16 C 5.509476 4.205450 4.389647 12.885866 2.574302 17 C 5.475760 3.644278 4.509863 12.167623 2.548415 18 C 1.379286 6.027087 7.802576 6.864832 4.411211 19 C 6.842352 5.099642 4.860053 14.184246 3.864217 20 C 6.815273 4.634688 4.967830 13.523851 3.842662 21 C 6.049139 2.199935 1.323611 12.300994 3.533925 22 C 2.314163 6.502319 7.985046 7.766143 4.791673 23 C 7.380646 5.253401 5.111327 14.449684 4.328429 24 C 2.458217 6.738748 8.669671 5.389339 5.516003 25 C 6.440705 1.321883 1.355364 11.802894 4.085027 26 C 3.736027 7.974326 9.821200 4.831788 6.818834 27 C 2.841341 6.461909 8.566341 4.832337 5.546919 28 C 4.873837 8.821055 10.747658 3.509329 7.912099 29 C 4.223938 7.475681 9.609833 3.509784 6.841099 30 C 5.069638 8.599662 10.652168 2.595178 7.922604 31 C 6.470778 9.730654 11.798802 1.159995 9.244091 32 H 3.327950 4.961056 5.978744 10.940138 2.140765 33 H 2.963751 2.720383 4.198923 9.368211 2.164692 34 H 3.990899 3.305023 3.917091 10.997646 2.197736 35 H 2.808391 5.334567 7.110487 9.347170 2.829943 36 H 4.068589 5.512337 6.830474 11.091635 2.771301 37 H 3.275012 6.411618 7.883652 10.194405 3.500352 38 H 3.769397 1.992602 4.082460 9.652723 1.934929 39 H 5.246963 3.539885 4.826318 11.463891 2.713423 40 H 7.577866 5.922489 5.387749 15.027275 4.725764 41 H 7.554752 5.218151 5.569255 13.929841 4.711396 42 H 6.375081 3.227743 2.152829 12.897039 3.924983 43 H 3.356721 7.350438 8.732442 7.730762 5.807827 44 H 7.161920 2.101101 2.150392 12.001567 4.923953 45 H 4.091009 8.430907 10.131221 5.633759 7.126047 46 H 2.472439 5.646848 7.817738 5.649994 4.744274 47 H 5.836499 9.802080 11.669239 3.492064 8.899979 48 H 4.856356 7.560215 9.748608 3.492508 7.154100 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075522 0.000000 15 C 1.507526 2.900591 3.870921 2.495299 0.000000 16 C 3.166957 3.088393 1.393893 3.837926 4.492073 17 C 3.567081 3.638463 1.394848 3.628320 4.912653 18 C 3.672788 4.411632 5.890167 4.293269 2.217671 19 C 4.447781 4.387818 2.448943 4.860994 5.831818 20 C 4.744650 4.798004 2.438514 4.689440 6.168603 21 C 4.829773 2.528393 3.456404 6.032853 5.414053 22 C 3.915460 4.551107 6.182000 4.770538 2.436317 23 C 5.075508 5.073311 2.792492 5.193668 6.529373 24 C 4.941022 5.523486 7.021088 5.352725 3.585955 25 C 5.612394 3.475155 4.082745 6.531266 6.171758 26 C 6.160052 6.702983 8.326558 6.588486 4.722504 27 C 5.225899 5.710212 7.008918 5.442186 4.126463 28 C 7.353930 7.816629 9.424310 7.674054 5.972486 29 C 6.587284 6.980584 8.277401 6.710065 5.511157 30 C 7.538318 7.938285 9.403761 7.727705 6.302813 31 C 8.919025 9.261918 10.705496 9.041704 7.719918 32 H 1.093368 2.820438 2.635101 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184181 2.624551 34 H 2.746431 1.088995 2.863234 4.224681 3.072414 35 H 2.167554 4.191490 3.541529 1.090542 2.755610 36 H 2.171109 4.245527 2.704377 1.092563 3.447506 37 H 2.163675 4.706015 4.018084 1.092474 2.726290 38 H 3.224477 2.424250 2.713651 3.780722 3.754846 39 H 3.754694 3.880217 2.130412 3.633870 4.938892 40 H 5.160675 5.067999 3.424297 5.641540 6.474510 41 H 5.625716 5.706001 3.422494 5.392217 7.024278 42 H 4.987967 2.864162 3.752803 6.272083 5.569142 43 H 4.950313 5.421719 7.181565 5.813787 3.495954 44 H 6.467523 4.458264 4.880721 7.254563 7.021149 45 H 6.338559 6.920680 8.607352 6.861669 4.845961 46 H 4.582927 5.063040 6.147835 4.727740 3.726461 47 H 8.289249 8.742355 10.415586 8.629916 6.866058 48 H 7.054456 7.380105 8.513201 7.064631 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630573 6.796719 0.000000 19 C 1.383866 2.783045 7.992316 0.000000 20 C 2.756218 1.390718 8.135582 2.424634 0.000000 21 C 3.512284 4.146538 6.839078 4.231706 4.779629 22 C 6.655571 7.280649 1.367525 8.010996 8.550832 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900571 7.769797 1.475712 9.254087 9.142637 25 C 4.684464 4.172276 7.311661 5.295921 4.835134 26 C 9.124134 9.134329 2.510018 10.489407 10.501575 27 C 8.073765 7.529236 2.484028 9.380227 8.907356 28 C 10.313427 10.123092 3.780480 11.671392 11.503201 29 C 9.392555 8.694774 3.763652 10.680796 10.061240 30 C 10.435024 9.928213 4.269689 11.759740 11.305444 31 C 11.782761 11.147592 5.704850 13.092459 12.514358 32 H 2.751609 3.851145 4.310072 3.981720 4.821371 33 H 4.138241 4.472315 3.619762 5.461278 5.724280 34 H 2.923682 4.160075 4.698857 4.202639 5.157655 35 H 4.564346 3.834104 4.110069 5.586225 4.990222 36 H 3.375648 3.006524 5.356520 4.162619 3.855310 37 H 4.557284 4.631807 4.321654 5.525748 5.585546 38 H 3.997462 2.872341 4.913093 5.045456 4.186701 39 H 3.350802 1.082976 6.587390 3.865986 2.145374 40 H 2.151581 3.865431 8.647435 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413526 4.633187 7.090607 4.060042 5.146664 43 H 7.572860 8.317717 2.212361 8.918023 9.575063 44 H 5.568934 4.711306 8.037574 6.063927 5.265361 45 H 9.262041 9.535400 2.740325 10.627927 10.875491 46 H 7.296824 6.558441 2.673269 8.561122 7.928204 47 H 11.252781 11.158095 4.654792 12.618402 12.535920 48 H 9.717894 8.765496 4.630823 10.952288 10.099649 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793413 8.844295 0.000000 24 C 7.843043 2.537891 9.783424 0.000000 25 C 2.091290 7.716072 5.337612 8.015764 0.000000 26 C 8.968712 3.031557 11.090659 1.400534 9.219000 27 C 7.911963 3.763491 9.721630 1.400282 7.722878 28 C 9.999182 4.411650 12.189210 2.421701 10.038022 29 C 9.059759 4.946480 10.951981 2.422021 8.678142 30 C 10.041141 5.207926 12.127727 2.794161 9.793722 31 C 11.273147 6.619131 13.399424 4.229344 10.874316 32 H 4.832731 4.221099 4.846608 5.693979 5.970465 33 H 3.238945 3.841583 6.110541 4.617510 3.884539 34 H 2.644526 4.519292 5.146414 5.957429 4.136241 35 H 6.343436 4.880629 5.735273 4.918593 6.513558 36 H 6.019885 5.791772 4.337515 6.413344 6.495719 37 H 6.910561 4.657011 5.955659 5.393427 7.551914 38 H 3.704656 5.656250 5.087348 5.588760 3.184478 39 H 4.595830 7.261603 3.369154 7.389790 4.182812 40 H 4.722243 8.516211 2.161390 9.973723 6.026516 41 H 5.584035 9.420636 2.144255 9.811984 5.308913 42 H 1.080325 6.935643 4.875526 8.213687 3.150649 43 H 7.626894 1.079885 9.814547 2.942674 8.520656 44 H 3.135550 8.553151 5.900932 8.605820 1.080411 45 H 9.184370 2.744549 11.344311 2.162202 9.659427 46 H 7.222189 4.025526 8.807359 2.146585 6.913951 47 H 10.899315 5.074797 13.184726 3.404352 11.000560 48 H 9.327152 5.884774 11.093239 3.404991 8.707601 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803830 6.149354 8.073741 7.527822 8.391051 33 H 5.757617 4.828452 6.832278 6.067054 6.965634 34 H 7.023577 6.362716 8.230859 7.672811 8.517535 35 H 6.212407 4.762300 7.163773 5.942868 7.048829 36 H 7.669824 6.423073 8.738893 7.661754 8.736543 37 H 6.492483 5.654638 7.606925 6.901263 7.786378 38 H 6.948234 5.177923 7.789925 6.254283 7.489542 39 H 8.782828 6.971214 9.663838 8.044087 9.336611 40 H 11.151029 10.207433 12.381746 11.535260 12.558791 41 H 11.193728 9.449265 12.122595 10.524527 11.819429 42 H 9.271022 8.448613 10.383677 9.654021 10.558332 43 H 2.929450 4.299339 4.257879 5.300036 5.282876 44 H 9.812812 8.162394 10.524554 8.998557 10.153385 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280026 3.311362 0.000000 34 H 9.881845 2.593474 1.778241 0.000000 35 H 8.298173 3.058453 4.283882 4.731158 0.000000 36 H 10.024243 2.492571 4.743949 4.530547 1.775879 37 H 9.105271 2.474347 4.898136 4.856640 1.774418 38 H 8.656561 4.034875 2.572726 3.479122 3.481587 39 H 10.487019 4.307085 4.508509 4.617224 3.520243 40 H 13.918224 4.511743 6.141408 4.678046 6.461718 41 H 12.964784 5.797383 6.571418 6.157458 5.546200 42 H 11.838575 4.756462 3.632031 2.540595 6.742334 43 H 6.622788 5.156423 4.671931 5.293533 5.938733 44 H 11.138809 6.907503 4.774813 5.187907 7.120413 45 H 4.583627 6.828193 6.012224 7.076428 6.644675 46 H 4.597344 5.589874 4.283496 5.827766 3.960741 47 H 2.675814 8.947572 7.746818 9.088858 8.163846 48 H 2.675812 8.060000 6.517838 8.175887 6.188176 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980122 4.815740 0.000000 39 H 3.152710 4.691595 2.393510 0.000000 40 H 4.970396 6.179276 6.022934 4.948348 0.000000 41 H 4.520330 6.286953 4.733636 2.493933 4.298068 42 H 6.245948 7.042936 4.522039 5.253967 4.318954 43 H 6.830349 5.623622 6.644734 8.319429 9.355966 44 H 7.183444 8.308049 3.708319 4.557392 6.825448 45 H 7.949722 6.655147 7.500148 9.294540 11.201781 46 H 5.631613 5.100220 4.219384 5.944365 9.440634 47 H 9.706812 8.492875 8.836178 10.724672 13.291495 48 H 7.932181 7.348979 6.309708 8.009355 11.864035 41 42 43 44 45 41 H 0.000000 42 H 6.041794 0.000000 43 H 10.463838 7.606697 0.000000 44 H 5.539488 4.166573 9.360720 0.000000 45 H 11.637240 9.364781 2.295243 10.334968 0.000000 46 H 8.426140 7.828091 4.765985 7.323385 4.294927 47 H 13.175610 11.237208 4.714641 11.497350 2.454825 48 H 10.460095 10.014982 6.315968 8.904809 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833780 0.0627171 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9233103674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8811936681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 842. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2954 285. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000003471 -0.000002247 2 9 0.000000395 -0.000002259 -0.000000356 3 9 -0.000000340 0.000002005 0.000000462 4 8 -0.000000236 0.000001502 0.000000617 5 7 0.000000342 -0.000000787 0.000003473 6 7 0.000000006 -0.000000392 -0.000001697 7 7 -0.000000128 0.000000676 0.000004301 8 7 0.000000280 -0.000000691 0.000005683 9 7 -0.000000259 0.000001950 -0.000000593 10 6 -0.000000027 0.000000207 0.000000095 11 6 0.000000014 -0.000000371 -0.000001772 12 6 0.000000270 -0.000001324 0.000001542 13 6 -0.000000106 0.000000608 0.000000341 14 6 -0.000000258 0.000001212 -0.000003030 15 6 0.000000170 -0.000001260 -0.000001929 16 6 0.000000110 -0.000000538 -0.000000150 17 6 -0.000000424 0.000002354 0.000000554 18 6 0.000000292 -0.000001525 -0.000001753 19 6 0.000000006 -0.000000158 0.000000029 20 6 -0.000000452 0.000002878 0.000000657 21 6 0.000000240 -0.000001858 0.000004021 22 6 0.000000466 -0.000003262 -0.000002181 23 6 -0.000000295 0.000001557 0.000000439 24 6 0.000000068 -0.000000795 -0.000001573 25 6 0.000000057 0.000000694 0.000005424 26 6 0.000000249 -0.000001846 -0.000002021 27 6 -0.000000167 0.000000915 -0.000000755 28 6 0.000000229 -0.000001066 -0.000001924 29 6 -0.000000231 0.000001684 -0.000000553 30 6 -0.000000044 0.000000608 -0.000001010 31 6 -0.000000476 0.000001303 -0.000000706 32 1 0.000000182 -0.000001394 -0.000002165 33 1 0.000000314 -0.000001521 0.000001627 34 1 0.000000480 -0.000002557 0.000001090 35 1 -0.000000436 0.000002166 -0.000002736 36 1 -0.000000369 0.000001747 -0.000003042 37 1 -0.000000209 0.000000695 -0.000004431 38 1 -0.000000300 0.000001808 0.000001912 39 1 -0.000000567 0.000003387 0.000000802 40 1 0.000000198 -0.000001153 -0.000000185 41 1 -0.000000710 0.000004208 0.000000949 42 1 0.000000593 -0.000002891 0.000003736 43 1 0.000000701 -0.000004360 -0.000002316 44 1 -0.000000130 0.000001665 0.000006596 45 1 0.000000488 -0.000003120 -0.000002653 46 1 -0.000000321 0.000001697 -0.000000445 47 1 0.000000257 -0.000001884 -0.000002172 48 1 -0.000000525 0.000002957 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006596 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000086 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -4.23D-11 DEPred=-1.35D-11 R= 3.13D+00 Trust test= 3.13D+00 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.07987701D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50467 0.49533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 -0.00000 0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92108 -0.00000 0.00000 -0.00000 0.00000 1.92108 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 -0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 0.00001 0.00001 -2.84317 D6 -0.75743 0.00000 0.00000 0.00001 0.00001 -0.75742 D7 1.35575 0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 0.00000 -0.00000 -0.00000 -0.00000 3.03743 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00001 -0.00002 -1.02796 D11 1.05841 -0.00000 -0.00000 -0.00001 -0.00002 1.05840 D12 3.12154 -0.00000 -0.00000 -0.00001 -0.00002 3.12152 D13 1.97338 -0.00000 -0.00001 -0.00002 -0.00003 1.97335 D14 -2.22345 -0.00000 -0.00001 -0.00002 -0.00003 -2.22348 D15 -0.16033 -0.00000 -0.00001 -0.00002 -0.00003 -0.16035 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00000 0.00001 -3.02901 D19 0.11911 -0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 -0.00000 -0.00000 -0.00001 -0.92119 D31 1.25050 -0.00000 -0.00000 -0.00001 -0.00001 1.25049 D32 -2.98703 0.00000 -0.00000 -0.00000 -0.00001 -2.98704 D33 -2.99200 -0.00000 -0.00000 -0.00001 -0.00001 -2.99201 D34 -0.82031 -0.00000 -0.00000 -0.00001 -0.00001 -0.82032 D35 1.22534 -0.00000 -0.00000 -0.00001 -0.00001 1.22534 D36 1.17484 -0.00000 -0.00000 -0.00000 -0.00001 1.17483 D37 -2.93666 -0.00000 -0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 0.00000 -0.00000 -0.00001 -0.00001 -0.89101 D39 1.23015 0.00000 -0.00000 -0.00000 -0.00000 1.23014 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00000 1.20079 D44 -0.90640 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 -0.00000 -0.00001 -0.88804 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97219 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 -0.00000 -0.00000 -0.00000 -0.00000 -3.07156 D49 0.06358 -0.00000 -0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99929 0.00000 0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96994 0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16520 0.00000 0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07254 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03103 D63 1.92998 0.00000 0.00000 -0.00000 0.00000 1.92998 D64 -1.22229 0.00000 0.00000 -0.00000 0.00000 -1.22229 D65 -2.17098 0.00000 0.00000 -0.00000 0.00000 -2.17098 D66 0.95994 0.00000 0.00000 -0.00000 0.00000 0.95994 D67 -0.10477 0.00000 0.00000 -0.00000 0.00000 -0.10477 D68 3.02615 -0.00000 0.00000 -0.00000 0.00000 3.02615 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92633 0.00000 0.00001 0.00000 0.00001 -2.92632 D90 0.21689 0.00000 0.00001 0.00000 0.00001 0.21690 D91 0.22993 0.00000 0.00001 0.00000 0.00001 0.22994 D92 -2.91004 0.00000 0.00001 0.00000 0.00001 -2.91003 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 0.00000 0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.293244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763217 -1.701225 2.596211 2 9 0 -3.549694 -0.999994 1.766478 3 9 0 -6.991841 -0.956908 -1.399056 4 8 0 -0.814827 0.236547 -1.265585 5 7 0 -2.119265 2.019137 0.700716 6 7 0 1.555792 -1.052661 0.249858 7 7 0 -1.848964 2.725791 -0.421534 8 7 0 -3.658858 3.572137 0.623482 9 7 0 8.633215 0.990173 -1.670539 10 6 0 -1.514163 -0.222343 -0.134545 11 6 0 -0.878704 -1.580816 0.288857 12 6 0 -1.367258 0.817531 1.004084 13 6 0 -2.998763 -0.433024 -0.467693 14 6 0 -0.818952 -2.561834 -0.886510 15 6 0 0.489520 -1.408346 0.897834 16 6 0 -3.943044 -0.806184 0.487306 17 6 0 -3.470906 -0.247412 -1.767012 18 6 0 2.659052 -0.984233 1.074823 19 6 0 -5.286131 -0.988516 0.208100 20 6 0 -4.810057 -0.419729 -2.100294 21 6 0 -3.203894 2.529743 1.300513 22 6 0 2.417619 -1.300311 2.383230 23 6 0 -5.695380 -0.787378 -1.100702 24 6 0 3.954107 -0.573980 0.498412 25 6 0 -2.799313 3.644601 -0.421957 26 6 0 5.152290 -0.726567 1.207332 27 6 0 3.990556 -0.017052 -0.785836 28 6 0 6.357729 -0.323905 0.655564 29 6 0 5.190596 0.387111 -1.349178 30 6 0 6.379801 0.236054 -0.627284 31 6 0 7.626006 0.652830 -1.204365 32 1 0 -1.530177 -1.997604 1.061725 33 1 0 -0.313117 1.081636 1.107639 34 1 0 -1.735318 0.429380 1.952651 35 1 0 -0.160353 -2.178858 -1.666803 36 1 0 -1.815114 -2.714646 -1.308415 37 1 0 -0.436377 -3.527040 -0.546637 38 1 0 -1.012749 1.183346 -1.366039 39 1 0 -2.758108 0.033481 -2.532423 40 1 0 -5.983032 -1.275052 0.985212 41 1 0 -5.163952 -0.273207 -3.113422 42 1 0 -3.613275 2.120615 2.212720 43 1 0 3.102536 -1.307125 3.218091 44 1 0 -2.866913 4.390577 -1.200570 45 1 0 5.152793 -1.174159 2.194895 46 1 0 3.064279 0.097097 -1.336169 47 1 0 7.280728 -0.446839 1.210483 48 1 0 5.210261 0.819979 -2.342876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447627 0.000000 3 F 8.755403 4.676627 0.000000 4 O 4.599853 4.266374 6.292667 0.000000 5 N 5.073726 3.506726 6.083411 2.957284 0.000000 6 N 2.560113 5.326247 8.705752 3.094909 4.810952 7 N 5.960599 4.643420 6.400546 2.824570 1.353465 8 N 7.159242 4.714099 5.975925 4.773180 2.188177 9 N 9.348028 12.813942 15.748244 9.486697 11.058817 10 C 3.851049 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107234 6.372499 2.392318 3.829920 12 C 3.663048 2.940692 6.368645 2.407098 1.449622 13 C 5.014811 2.369916 4.133590 2.419615 2.855134 14 C 3.920873 4.115172 6.398675 2.823943 5.019502 15 C 1.745042 4.151691 7.839021 3.014528 4.311873 16 C 5.234259 1.352246 3.588348 3.734388 3.369592 17 C 6.251326 3.613604 3.610506 2.745980 3.613013 18 C 2.534341 6.247172 9.962959 4.362986 5.656191 19 C 6.542602 2.333214 2.343800 4.864678 4.395189 20 C 7.400053 4.108181 2.353821 4.133921 4.586294 21 C 5.942886 3.577114 5.813170 4.189422 1.340483 22 C 1.715558 6.006613 10.146997 5.111212 5.867955 23 C 7.497717 3.587463 1.341106 4.989530 4.889809 24 C 3.981610 7.622107 11.115790 5.148919 6.606892 25 C 7.097803 5.188890 6.301262 4.032955 2.089257 26 C 4.705625 8.724216 12.422811 6.530650 7.789163 27 C 4.968942 8.020963 11.039583 4.835925 6.609524 28 C 6.079612 9.992410 13.521582 7.446508 8.794960 29 C 6.287202 9.382113 12.256453 6.007891 7.765284 30 C 6.759436 10.288478 13.446918 7.222887 8.785049 31 C 8.190471 11.681353 14.707502 8.451313 10.023295 32 H 2.775274 2.360160 6.080153 3.304472 4.075729 33 H 3.334465 3.904188 7.419200 2.568673 2.075250 34 H 3.346091 2.317268 6.386452 3.352840 2.059632 35 H 4.387984 4.966364 6.945076 2.534461 5.202465 36 H 4.787580 3.924764 5.467756 3.116400 5.151487 37 H 3.827547 4.629169 7.092694 3.850286 5.928582 38 H 5.212891 4.584292 6.350694 0.972467 2.488856 39 H 6.458469 4.491685 4.493315 2.328617 3.847615 40 H 6.949015 2.570441 2.608380 5.836212 5.085402 41 H 8.352872 5.191095 2.597628 4.752814 5.391902 42 H 5.822990 3.152994 5.825013 4.845579 2.128032 43 H 2.452440 6.815694 11.105726 6.150773 6.683442 44 H 8.043844 6.190946 6.756479 4.633707 3.130111 45 H 4.439283 8.714767 12.667116 7.041129 8.081617 46 H 4.898209 7.387467 10.111400 3.882253 5.891712 47 H 6.780241 10.858782 14.518129 8.493287 9.731432 48 H 7.108252 9.845604 12.366867 6.148384 8.026418 6 7 8 9 10 6 N 0.000000 7 N 5.130286 0.000000 8 N 6.980038 2.254789 0.000000 9 N 7.612556 10.698059 12.768090 0.000000 10 C 3.203407 2.980930 4.424070 10.334347 0.000000 11 C 2.491434 4.471345 5.864653 10.046185 1.558374 12 C 3.551154 2.430202 3.603351 10.353399 1.548998 13 C 4.652182 3.361886 4.203297 11.780290 1.536037 14 C 3.034526 5.407043 6.926092 10.127928 2.553819 15 C 1.297429 4.929536 6.487643 8.869566 2.546989 16 C 5.509476 4.205473 4.389647 12.885863 2.574302 17 C 5.475754 3.644303 4.509850 12.167607 2.548415 18 C 1.379286 6.027070 7.802576 6.864832 4.411209 19 C 6.842351 5.099670 4.860053 14.184241 3.864217 20 C 6.815267 4.634717 4.967817 13.523834 3.842662 21 C 6.049141 2.199935 1.323611 12.300999 3.533916 22 C 2.314163 6.502302 7.985050 7.766144 4.791671 23 C 7.380642 5.253431 5.111321 14.449672 4.328429 24 C 2.458216 6.738726 8.669669 5.389339 5.516000 25 C 6.440695 1.321883 1.355364 11.802865 4.085030 26 C 3.736026 7.974305 9.821205 4.831787 6.818832 27 C 2.841341 6.461880 8.566328 4.832337 5.546913 28 C 4.873836 8.821032 10.747660 3.509329 7.912096 29 C 4.223938 7.475651 9.609818 3.509784 6.841093 30 C 5.069638 8.599634 10.652161 2.595178 7.922599 31 C 6.470778 9.730625 11.798794 1.159995 9.244086 32 H 3.327950 4.961063 5.978742 10.940138 2.140765 33 H 2.963754 2.720375 4.198926 9.368217 2.164692 34 H 3.990909 3.305023 3.917093 10.997657 2.197735 35 H 2.808391 5.334574 7.110477 9.347171 2.829941 36 H 4.068589 5.512355 6.830466 11.091636 2.771303 37 H 3.275010 6.411626 7.883646 10.194404 3.500352 38 H 3.769384 1.992607 4.082452 9.652702 1.934930 39 H 5.246954 3.539905 4.826301 11.463871 2.713423 40 H 7.577867 5.922516 5.387753 15.027273 4.725764 41 H 7.554744 5.218179 5.569240 13.929819 4.711396 42 H 6.375090 3.227743 2.152829 12.897058 3.924969 43 H 3.356721 7.350418 8.732448 7.730762 5.807825 44 H 7.161906 2.101102 2.150392 12.001523 4.923958 45 H 4.091008 8.430891 10.131232 5.633759 7.126047 46 H 2.472439 5.646818 7.817717 5.649995 4.744267 47 H 5.836498 9.802058 11.669245 3.492064 8.899977 48 H 4.856356 7.560181 9.748586 3.492509 7.154092 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532140 3.910894 3.075519 0.000000 15 C 1.507526 2.900593 3.870921 2.495299 0.000000 16 C 3.166956 3.088395 1.393893 3.837919 4.492076 17 C 3.567082 3.638462 1.394848 3.628318 4.912651 18 C 3.672788 4.411636 5.890165 4.293269 2.217671 19 C 4.447780 4.387820 2.448943 4.860986 5.831820 20 C 4.744650 4.798004 2.438514 4.689436 6.168602 21 C 4.829767 2.528393 3.456388 6.032842 5.414056 22 C 3.915460 4.551109 6.182001 4.770538 2.436317 23 C 5.075508 5.073312 2.792492 5.193662 6.529374 24 C 4.941022 5.523489 7.021084 5.352725 3.585955 25 C 5.612395 3.475155 4.082756 6.531270 6.171754 26 C 6.160052 6.702989 8.326556 6.588484 4.722504 27 C 5.225899 5.710211 7.008910 5.442189 4.126463 28 C 7.353929 7.816634 9.424306 7.674052 5.972486 29 C 6.587283 6.980583 8.277392 6.710067 5.511156 30 C 7.538318 7.938287 9.403754 7.727705 6.302813 31 C 8.919024 9.261920 10.705488 9.041704 7.719918 32 H 1.093368 2.820435 2.635104 2.149376 2.110275 33 H 2.842348 1.091645 3.462449 4.184181 2.624548 34 H 2.746431 1.088995 2.863232 4.224680 3.072422 35 H 2.167554 4.191491 3.541521 1.090542 2.755610 36 H 2.171109 4.245527 2.704374 1.092563 3.447505 37 H 2.163675 4.706014 4.018083 1.092474 2.726288 38 H 3.224476 2.424249 2.713656 3.780725 3.754837 39 H 3.754696 3.880217 2.130412 3.633871 4.938888 40 H 5.160674 5.068001 3.424297 5.641531 6.474513 41 H 5.625717 5.706001 3.422495 5.392215 7.024276 42 H 4.987957 2.864162 3.752774 6.272065 5.569148 43 H 4.950313 5.421721 7.181567 5.813787 3.495954 44 H 6.467527 4.458264 4.880739 7.254571 7.021143 45 H 6.338558 6.920689 8.607353 6.861665 4.845961 46 H 4.582927 5.063035 6.147825 4.727747 3.726461 47 H 8.289248 8.742362 10.415584 8.629913 6.866058 48 H 7.054455 7.380102 8.513190 7.064636 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630576 6.796713 0.000000 19 C 1.383866 2.783045 7.992318 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512273 4.146516 6.839086 4.231693 4.779606 22 C 6.655578 7.280647 1.367525 8.011003 8.550831 23 C 2.364911 2.384075 8.635287 1.385967 1.384972 24 C 7.900571 7.769788 1.475712 9.254086 9.142628 25 C 4.684482 4.172287 7.311648 5.295943 4.835151 26 C 9.124137 9.134321 2.510018 10.489410 10.501567 27 C 8.073761 7.529222 2.484027 9.380222 8.907342 28 C 10.313429 10.123082 3.780480 11.671393 11.503190 29 C 9.392550 8.694758 3.763652 10.680789 10.061224 30 C 10.435022 9.928200 4.269689 11.759737 11.305430 31 C 11.782758 11.147577 5.704850 13.092454 12.514342 32 H 2.751611 3.851150 4.310073 3.981724 4.821377 33 H 4.138242 4.472317 3.619763 5.461279 5.724282 34 H 2.923680 4.160073 4.698869 4.202637 5.157652 35 H 4.564336 3.834095 4.110071 5.586213 4.990210 36 H 3.375637 3.006526 5.356520 4.162608 3.855308 37 H 4.557280 4.631807 4.321652 5.525744 5.585545 38 H 3.997467 2.872348 4.913077 5.045463 4.186709 39 H 3.350802 1.082976 6.587381 3.865986 2.145374 40 H 2.151581 3.865431 8.647440 1.082440 3.409956 41 H 3.839260 2.163305 8.902041 3.399868 1.083115 42 H 3.413496 4.633151 7.090626 4.060005 5.146623 43 H 7.572868 8.317715 2.212360 8.918032 9.575063 44 H 5.568959 4.711327 8.037554 6.063960 5.265392 45 H 9.262047 9.535395 2.740325 10.627933 10.875487 46 H 7.296817 6.558426 2.673268 8.561113 7.928188 47 H 11.252784 11.158086 4.654792 12.618404 12.535911 48 H 9.717887 8.765478 4.630823 10.952277 10.099629 21 22 23 24 25 21 C 0.000000 22 C 6.887888 0.000000 23 C 4.793394 8.844299 0.000000 24 C 7.843050 2.537891 9.783420 0.000000 25 C 2.091291 7.716061 5.337634 8.015746 0.000000 26 C 8.968726 3.031558 11.090657 1.400534 9.218985 27 C 7.911961 3.763490 9.721620 1.400282 7.722851 28 C 9.999195 4.411651 12.189205 2.421701 10.038003 29 C 9.059757 4.946479 10.951969 2.422021 8.678112 30 C 10.041147 5.207926 12.127717 2.794161 9.793696 31 C 11.273152 6.619131 13.399413 4.229345 10.874288 32 H 4.832724 4.221100 4.846613 5.693979 5.970469 33 H 3.238951 3.841578 6.110543 4.617513 3.884536 34 H 2.644528 4.519304 5.146412 5.957441 4.136242 35 H 6.343424 4.880630 5.735260 4.918594 6.513557 36 H 6.019870 5.791771 4.337507 6.413344 6.495728 37 H 6.910553 4.657009 5.955657 5.393426 7.551917 38 H 3.704646 5.656235 5.087356 5.588741 3.184475 39 H 4.595808 7.261597 3.369154 7.389777 4.182817 40 H 4.722234 8.516221 2.161390 9.973726 6.026540 41 H 5.584011 9.420633 2.144255 9.811972 5.308929 42 H 1.080325 6.935668 4.875484 8.213706 3.150650 43 H 7.626908 1.079885 9.814552 2.942674 8.520644 44 H 3.135550 8.553134 5.900967 8.605793 1.080411 45 H 9.184391 2.744552 11.344312 2.162202 9.659418 46 H 7.222178 4.025524 8.807347 2.146585 6.913919 47 H 10.899332 5.074798 13.184723 3.404352 11.000544 48 H 9.327142 5.884773 11.093223 3.404991 8.707565 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803831 6.149354 8.073741 7.527822 8.391051 33 H 5.757622 4.828453 6.832284 6.067056 6.965639 34 H 7.023593 6.362723 8.230874 7.672818 8.517547 35 H 6.212405 4.762305 7.163772 5.942872 7.048830 36 H 7.669822 6.423076 8.738891 7.661757 8.736544 37 H 6.492478 5.654641 7.606921 6.901266 7.786377 38 H 6.948217 5.177900 7.789906 6.254259 7.489520 39 H 8.782815 6.971197 9.663823 8.044067 9.336593 40 H 11.151035 10.207430 12.381750 11.535255 12.558791 41 H 11.193717 9.449248 12.122580 10.524506 11.819410 42 H 9.271051 8.448621 10.383706 9.654030 10.558351 43 H 2.929453 4.299337 4.257881 5.300035 5.282876 44 H 9.812786 8.162357 10.524523 8.998515 10.153346 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280031 3.311354 0.000000 34 H 9.881856 2.593469 1.778241 0.000000 35 H 8.298174 3.058454 4.283887 4.731159 0.000000 36 H 10.024244 2.492570 4.743951 4.530543 1.775879 37 H 9.105270 2.474348 4.898134 4.856639 1.774418 38 H 8.656539 4.034875 2.572725 3.479120 3.481587 39 H 10.486999 4.307090 4.508510 4.617221 3.520238 40 H 13.918222 4.511746 6.141409 4.678044 6.461706 41 H 12.964763 5.797389 6.571419 6.157455 5.546189 42 H 11.838594 4.756450 3.632041 2.540597 6.742317 43 H 6.622788 5.156424 4.671924 5.293545 5.938734 44 H 11.138766 6.907510 4.774808 5.187908 7.120415 45 H 4.583627 6.828194 6.012230 7.076447 6.644671 46 H 4.597344 5.589874 4.283494 5.827768 3.960749 47 H 2.675814 8.947572 7.746825 9.088875 8.163844 48 H 2.675812 8.060000 6.517839 8.175891 6.188181 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980132 4.815741 0.000000 39 H 3.152719 4.691598 2.393516 0.000000 40 H 4.970382 6.179271 6.022941 4.948349 0.000000 41 H 4.520331 6.286953 4.733643 2.493933 4.298068 42 H 6.245921 7.042921 4.522027 5.253935 4.318921 43 H 6.830349 5.623621 6.644718 8.319423 9.355978 44 H 7.183460 8.308056 3.708319 4.557406 6.825481 45 H 7.949718 6.655139 7.500133 9.294530 11.201791 46 H 5.631620 5.100227 4.219358 5.944347 9.440627 47 H 9.706809 8.492868 8.836160 10.724658 13.291501 48 H 7.932186 7.348985 6.309683 8.009333 11.864027 41 42 43 44 45 41 H 0.000000 42 H 6.041752 0.000000 43 H 10.463836 7.606727 0.000000 44 H 5.539519 4.166574 9.360700 0.000000 45 H 11.637232 9.364818 2.295249 10.334948 0.000000 46 H 8.426122 7.828088 4.765983 7.323346 4.294927 47 H 13.175597 11.237242 4.714644 11.497321 2.454825 48 H 10.460071 10.014984 6.315967 8.904761 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627172 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9233952782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8812785620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2383 722. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000530 -0.000003488 -0.000002353 2 9 0.000000388 -0.000002247 -0.000000407 3 9 -0.000000310 0.000002014 0.000000496 4 8 -0.000000276 0.000001776 0.000000644 5 7 0.000000189 -0.000001024 0.000003071 6 7 0.000000085 -0.000000389 -0.000001609 7 7 -0.000000096 0.000000344 0.000003871 8 7 0.000000357 -0.000000678 0.000005769 9 7 -0.000000433 0.000001927 -0.000000508 10 6 -0.000000009 0.000000187 0.000000226 11 6 0.000000047 -0.000000432 -0.000001788 12 6 0.000000266 -0.000001346 0.000001537 13 6 -0.000000094 0.000000729 0.000000133 14 6 -0.000000273 0.000001127 -0.000003111 15 6 0.000000174 -0.000001210 -0.000001753 16 6 0.000000016 -0.000000614 0.000000093 17 6 -0.000000375 0.000002407 0.000000625 18 6 0.000000127 -0.000001542 -0.000001855 19 6 0.000000091 -0.000000141 0.000000059 20 6 -0.000000542 0.000002853 0.000000700 21 6 0.000000530 -0.000001365 0.000004412 22 6 0.000000572 -0.000003236 -0.000002119 23 6 -0.000000277 0.000001603 0.000000291 24 6 0.000000154 -0.000000792 -0.000001524 25 6 -0.000000113 0.000000464 0.000005650 26 6 0.000000271 -0.000001752 -0.000002034 27 6 -0.000000192 0.000000900 -0.000000870 28 6 0.000000101 -0.000001112 -0.000001611 29 6 -0.000000410 0.000001570 -0.000000598 30 6 -0.000000222 0.000000626 -0.000001046 31 6 0.000000017 0.000001384 -0.000000899 32 1 0.000000205 -0.000001386 -0.000002175 33 1 0.000000282 -0.000001456 0.000001608 34 1 0.000000472 -0.000002560 0.000001082 35 1 -0.000000431 0.000002177 -0.000002713 36 1 -0.000000363 0.000001744 -0.000003050 37 1 -0.000000224 0.000000707 -0.000004440 38 1 -0.000000285 0.000001776 0.000001905 39 1 -0.000000585 0.000003364 0.000000785 40 1 0.000000190 -0.000001164 -0.000000193 41 1 -0.000000715 0.000004214 0.000000941 42 1 0.000000615 -0.000002791 0.000003799 43 1 0.000000728 -0.000004381 -0.000002328 44 1 -0.000000185 0.000001569 0.000006536 45 1 0.000000477 -0.000003066 -0.000002612 46 1 -0.000000279 0.000001617 -0.000000464 47 1 0.000000300 -0.000001812 -0.000002141 48 1 -0.000000495 0.000002904 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006536 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000644 RMS 0.000000125 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 3.64D-11 DEPred=-2.29D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.50284728D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56734 0.43266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96071 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84317 0.00000 -0.00000 -0.00002 -0.00002 -2.84319 D6 -0.75742 -0.00000 -0.00000 -0.00002 -0.00002 -0.75744 D7 1.35576 0.00000 -0.00000 -0.00002 -0.00002 1.35574 D8 3.03743 -0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00982 D10 -1.02796 0.00000 0.00001 0.00002 0.00003 -1.02793 D11 1.05840 0.00000 0.00001 0.00002 0.00003 1.05842 D12 3.12152 0.00000 0.00001 0.00002 0.00003 3.12155 D13 1.97335 0.00000 0.00001 0.00003 0.00004 1.97340 D14 -2.22348 0.00000 0.00001 0.00003 0.00004 -2.22343 D15 -0.16035 0.00000 0.00001 0.00003 0.00004 -0.16031 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 0.00000 -0.00000 -0.00001 -0.00001 -3.02903 D19 0.11912 0.00000 -0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 -0.00000 0.00000 -0.00000 0.01436 D27 -3.13411 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25049 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98704 0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99201 0.00000 0.00000 0.00001 0.00001 -2.99199 D34 -0.82032 0.00000 0.00000 0.00001 0.00002 -0.82030 D35 1.22534 0.00000 0.00000 0.00001 0.00001 1.22535 D36 1.17483 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89101 -0.00000 0.00000 0.00001 0.00001 -0.89100 D39 1.23014 0.00000 0.00000 0.00001 0.00001 1.23015 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85400 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 0.00000 0.00000 0.00001 0.00001 -2.99824 D43 1.20079 0.00000 0.00000 0.00001 0.00001 1.20080 D44 -0.90640 0.00000 0.00000 0.00001 0.00001 -0.90640 D45 -0.88804 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97219 0.00000 0.00000 0.00001 0.00001 -2.97218 D47 1.20380 0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07156 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06358 0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 -0.00000 0.00000 0.00001 0.00001 1.14876 D51 -1.99929 -0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96994 -0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16520 -0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00001 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00001 -0.98382 D56 -3.07151 -0.00000 0.00000 0.00000 0.00001 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03103 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92998 -0.00000 -0.00000 0.00001 0.00001 1.92999 D64 -1.22229 0.00000 -0.00000 0.00001 0.00001 -1.22228 D65 -2.17098 -0.00000 -0.00000 0.00001 0.00001 -2.17097 D66 0.95994 0.00000 -0.00000 0.00001 0.00001 0.95995 D67 -0.10477 0.00000 -0.00000 0.00001 0.00001 -0.10476 D68 3.02615 0.00000 -0.00000 0.00001 0.00001 3.02616 D69 -0.00454 -0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00410 D89 -2.92632 -0.00000 -0.00000 0.00004 0.00003 -2.92629 D90 0.21690 -0.00000 -0.00000 0.00004 0.00003 0.21693 D91 0.22994 -0.00000 -0.00000 0.00004 0.00003 0.22997 D92 -2.91003 -0.00000 -0.00000 0.00004 0.00003 -2.90999 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 -0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13381 0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.548425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763210 -1.701241 2.596199 2 9 0 -3.549681 -0.999953 1.766490 3 9 0 -6.991853 -0.956911 -1.399017 4 8 0 -0.814834 0.236532 -1.265614 5 7 0 -2.119254 2.019138 0.700690 6 7 0 1.555791 -1.052661 0.249853 7 7 0 -1.848996 2.725767 -0.421586 8 7 0 -3.658832 3.572155 0.623497 9 7 0 8.633219 0.990201 -1.670496 10 6 0 -1.514161 -0.222346 -0.134564 11 6 0 -0.878706 -1.580820 0.288843 12 6 0 -1.367240 0.817536 1.004055 13 6 0 -2.998765 -0.433026 -0.467695 14 6 0 -0.818952 -2.561841 -0.886521 15 6 0 0.489517 -1.408351 0.897824 16 6 0 -3.943040 -0.806165 0.487318 17 6 0 -3.470918 -0.247437 -1.767014 18 6 0 2.659048 -0.984240 1.074820 19 6 0 -5.286130 -0.988496 0.208126 20 6 0 -4.810073 -0.419754 -2.100283 21 6 0 -3.203848 2.529770 1.300528 22 6 0 2.417613 -1.300326 2.383225 23 6 0 -5.695389 -0.787381 -1.100677 24 6 0 3.954105 -0.573980 0.498418 25 6 0 -2.799335 3.644587 -0.421984 26 6 0 5.152290 -0.726608 1.207326 27 6 0 3.990553 -0.017005 -0.785810 28 6 0 6.357730 -0.323939 0.655567 29 6 0 5.190595 0.387165 -1.349143 30 6 0 6.379802 0.236067 -0.627260 31 6 0 7.626009 0.652851 -1.204331 32 1 0 -1.530181 -1.997605 1.061710 33 1 0 -0.313097 1.081642 1.107590 34 1 0 -1.735284 0.429392 1.952632 35 1 0 -0.160346 -2.178869 -1.666812 36 1 0 -1.815113 -2.714648 -1.308432 37 1 0 -0.436385 -3.527048 -0.546644 38 1 0 -1.012771 1.183326 -1.366083 39 1 0 -2.758125 0.033439 -2.532437 40 1 0 -5.983027 -1.275016 0.985248 41 1 0 -5.163975 -0.273250 -3.113411 42 1 0 -3.613192 2.120664 2.212762 43 1 0 3.102529 -1.307145 3.218087 44 1 0 -2.866964 4.390546 -1.200611 45 1 0 5.152792 -1.174240 2.194871 46 1 0 3.064274 0.097174 -1.336134 47 1 0 7.280731 -0.446906 1.210476 48 1 0 5.210260 0.820071 -2.342825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755386 4.676626 0.000000 4 O 4.599868 4.266373 6.292667 0.000000 5 N 5.073734 3.506703 6.083409 2.957287 0.000000 6 N 2.560113 5.326237 8.705753 3.094918 4.810942 7 N 5.960625 4.643382 6.400505 2.824565 1.353465 8 N 7.159240 4.714077 5.975954 4.773201 2.188177 9 N 9.348026 12.813924 15.748264 9.486710 11.058794 10 C 3.851054 2.891715 5.669526 1.406735 2.467396 11 C 2.834481 3.107242 6.372496 2.392318 3.829919 12 C 3.663056 2.940684 6.368649 2.407097 1.449622 13 C 5.014806 2.369915 4.133590 2.419615 2.855131 14 C 3.920869 4.115196 6.398684 2.823937 5.019502 15 C 1.745041 4.151685 7.839016 3.014538 4.311871 16 C 5.234247 1.352246 3.588348 3.734389 3.369579 17 C 6.251321 3.613604 3.610506 2.745981 3.613022 18 C 2.534341 6.247157 9.962956 4.363000 5.656184 19 C 6.542585 2.333214 2.343799 4.864678 4.395178 20 C 7.400043 4.108181 2.353821 4.133923 4.586301 21 C 5.942876 3.577104 5.813215 4.189441 1.340483 22 C 1.715558 6.006594 10.146986 5.111230 5.867957 23 C 7.497702 3.587464 1.341106 4.989531 4.889807 24 C 3.981609 7.622090 11.115794 5.148933 6.606880 25 C 7.097820 5.188853 6.301237 4.032964 2.089257 26 C 4.705624 8.724200 12.422812 6.530669 7.789169 27 C 4.968941 8.020944 11.039596 4.835932 6.609485 28 C 6.079611 9.992394 13.521588 7.446526 8.794959 29 C 6.287201 9.382093 12.256470 6.007898 7.765245 30 C 6.759434 10.288460 13.446931 7.222900 8.785029 31 C 8.190469 11.681335 14.707519 8.451326 10.023273 32 H 2.775272 2.360170 6.080138 3.304471 4.075729 33 H 3.334492 3.904185 7.419202 2.568667 2.075251 34 H 3.346080 2.317264 6.386462 3.352839 2.059632 35 H 4.387978 4.966386 6.945097 2.534458 5.202466 36 H 4.787576 3.924800 5.467767 3.116384 5.151486 37 H 3.827540 4.629191 7.092693 3.850283 5.928581 38 H 5.212918 4.584281 6.350679 0.972467 2.488863 39 H 6.458469 4.491685 4.493315 2.328619 3.847632 40 H 6.948996 2.570442 2.608379 5.836212 5.085387 41 H 8.352863 5.191096 2.597629 4.752815 5.391914 42 H 5.822962 3.153006 5.825098 4.845602 2.128032 43 H 2.452441 6.815673 11.105713 6.150792 6.683447 44 H 8.043868 6.190903 6.756432 4.633713 3.130110 45 H 4.439282 8.714753 12.667109 7.041150 8.081639 46 H 4.898207 7.387446 10.111416 3.882251 5.891652 47 H 6.780240 10.858767 14.518133 8.493308 9.731442 48 H 7.108250 9.845584 12.366891 6.148387 8.026364 6 7 8 9 10 6 N 0.000000 7 N 5.130295 0.000000 8 N 6.980030 2.254789 0.000000 9 N 7.612557 10.698075 12.768062 0.000000 10 C 3.203405 2.980917 4.424083 10.334345 0.000000 11 C 2.491434 4.471338 5.864661 10.046187 1.558374 12 C 3.551136 2.430203 3.603352 10.353368 1.548998 13 C 4.652183 3.361854 4.203315 11.780296 1.536037 14 C 3.034530 5.407028 6.926108 10.127940 2.553819 15 C 1.297429 4.929546 6.487642 8.869567 2.546990 16 C 5.509473 4.205433 4.389647 12.885860 2.574302 17 C 5.475759 3.644276 4.509893 12.167630 2.548415 18 C 1.379286 6.027092 7.802565 6.864831 4.411209 19 C 6.842349 5.099625 4.860059 14.184243 3.864217 20 C 6.815271 4.634684 4.967864 13.523860 3.842662 21 C 6.049123 2.199935 1.323611 12.300952 3.533932 22 C 2.314163 6.502334 7.985042 7.766140 4.791675 23 C 7.380644 5.253390 5.111349 14.449689 4.328429 24 C 2.458217 6.738748 8.669653 5.389338 5.515999 25 C 6.440701 1.321883 1.355364 11.802875 4.085029 26 C 3.736024 7.974350 9.821206 4.831787 6.818836 27 C 2.841346 6.461872 8.566288 4.832338 5.546906 28 C 4.873835 8.821073 10.747655 3.509328 7.912099 29 C 4.223942 7.475644 9.609777 3.509784 6.841086 30 C 5.069638 8.599653 10.652138 2.595178 7.922597 31 C 6.470778 9.730642 11.798768 1.159995 9.244084 32 H 3.327950 4.961053 5.978746 10.940139 2.140764 33 H 2.963732 2.720388 4.198921 9.368175 2.164691 34 H 3.990879 3.305023 3.917090 10.997610 2.197736 35 H 2.808393 5.334565 7.110499 9.347183 2.829944 36 H 4.068592 5.512328 6.830486 11.091647 2.771300 37 H 3.275020 6.411615 7.883659 10.194425 3.500352 38 H 3.769402 1.992604 4.082471 9.652725 1.934928 39 H 5.246962 3.539892 4.826355 11.463903 2.713423 40 H 7.577863 5.922470 5.387746 15.027270 4.725764 41 H 7.554751 5.218152 5.569298 13.929855 4.711396 42 H 6.375060 3.227743 2.152829 12.896985 3.924992 43 H 3.356721 7.350456 8.732437 7.730756 5.807830 44 H 7.161921 2.101101 2.150392 12.001556 4.923952 45 H 4.091002 8.430951 10.131248 5.633759 7.126053 46 H 2.472448 5.646780 7.817659 5.649995 4.744253 47 H 5.836495 9.802112 11.669251 3.492063 8.899982 48 H 4.856362 7.560155 9.748529 3.492509 7.154082 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870919 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837937 4.492071 17 C 3.567075 3.638468 1.394848 3.628313 4.912650 18 C 3.672787 4.411620 5.890165 4.293270 2.217671 19 C 4.447781 4.387819 2.448943 4.861002 5.831814 20 C 4.744644 4.798010 2.438515 4.689435 6.168600 21 C 4.829777 2.528393 3.456419 6.032862 5.414048 22 C 3.915460 4.551105 6.181998 4.770536 2.436316 23 C 5.075505 5.073315 2.792492 5.193670 6.529370 24 C 4.941023 5.523467 7.021086 5.352730 3.585955 25 C 5.612395 3.475155 4.082743 6.531268 6.171761 26 C 6.160048 6.702982 8.326559 6.588475 4.722501 27 C 5.225904 5.710168 7.008911 5.442212 4.126466 28 C 7.353927 7.816622 9.424311 7.674048 5.972484 29 C 6.587288 6.980541 8.277396 6.710090 5.511159 30 C 7.538319 7.938259 9.403758 7.727714 6.302813 31 C 8.919026 9.261891 10.705494 9.041715 7.719918 32 H 1.093368 2.820442 2.635095 2.149376 2.110274 33 H 2.842352 1.091645 3.462449 4.184177 2.624549 34 H 2.746429 1.088995 2.863238 4.224681 3.072403 35 H 2.167554 4.191487 3.541535 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706014 4.018084 1.092474 2.726290 38 H 3.224478 2.424253 2.713645 3.780717 3.754855 39 H 3.754686 3.880225 2.130412 3.633855 4.938889 40 H 5.160677 5.067999 3.424297 5.641552 6.474507 41 H 5.625709 5.706008 3.422495 5.392207 7.024274 42 H 4.987972 2.864161 3.752826 6.272096 5.569132 43 H 4.950313 5.421719 7.181564 5.813784 3.495954 44 H 6.467523 4.458265 4.880715 7.254563 7.021154 45 H 6.338550 6.920696 8.607354 6.861643 4.845954 46 H 4.582936 5.062975 6.147824 4.727786 3.726466 47 H 8.289244 8.742358 10.415589 8.629902 6.866055 48 H 7.054464 7.380049 8.513193 7.064669 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796718 0.000000 19 C 1.383865 2.783045 7.992311 0.000000 20 C 2.756218 1.390718 8.135582 2.424634 0.000000 21 C 3.512290 4.146567 6.839061 4.231719 4.779662 22 C 6.655566 7.280649 1.367525 8.010989 8.550829 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900565 7.769799 1.475712 9.254082 9.142638 25 C 4.684451 4.172287 7.311663 5.295909 4.835145 26 C 9.124131 9.134332 2.510017 10.489404 10.501576 27 C 8.073755 7.529237 2.484027 9.380221 8.907360 28 C 10.313424 10.123096 3.780479 11.671389 11.503205 29 C 9.392545 8.694777 3.763652 10.680791 10.061246 30 C 10.435018 9.928217 4.269688 11.759736 11.305450 31 C 11.782754 11.147597 5.704849 13.092456 12.514366 32 H 2.751608 3.851133 4.310072 3.981715 4.821359 33 H 4.138241 4.472318 3.619750 5.461279 5.724284 34 H 2.923685 4.160083 4.698836 4.202644 5.157664 35 H 4.564358 3.834104 4.110069 5.586237 4.990224 36 H 3.375663 3.006513 5.356521 4.162633 3.855302 37 H 4.557292 4.631797 4.321657 5.525753 5.585536 38 H 3.997455 2.872336 4.913105 5.045448 4.186695 39 H 3.350802 1.082976 6.587392 3.865986 2.145374 40 H 2.151581 3.865430 8.647429 1.082440 3.409955 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413544 4.633223 7.090580 4.060070 5.146708 43 H 7.572855 8.317717 2.212360 8.918016 9.575061 44 H 5.568918 4.711312 8.037581 6.063910 5.265365 45 H 9.262040 9.535401 2.740324 10.627923 10.875489 46 H 7.296811 6.558441 2.673268 8.561114 7.928208 47 H 11.252780 11.158100 4.654791 12.618400 12.535924 48 H 9.717883 8.765500 4.630823 10.952282 10.099657 21 22 23 24 25 21 C 0.000000 22 C 6.887865 0.000000 23 C 4.793438 8.844291 0.000000 24 C 7.843018 2.537890 9.783423 0.000000 25 C 2.091290 7.716081 5.337611 8.015760 0.000000 26 C 8.968708 3.031559 11.090658 1.400533 9.219021 27 C 7.911907 3.763487 9.721630 1.400282 7.722837 28 C 9.999171 4.411651 12.189210 2.421700 10.038036 29 C 9.059701 4.946476 10.951983 2.422021 8.678099 30 C 10.041105 5.207924 12.127728 2.794161 9.793707 31 C 11.273107 6.619128 13.399427 4.229344 10.874298 32 H 4.832734 4.221099 4.846598 5.693979 5.970463 33 H 3.238941 3.841587 6.110544 4.617487 3.884542 34 H 2.644524 4.519279 5.146422 5.957402 4.136240 35 H 6.343445 4.880626 5.735281 4.918597 6.513563 36 H 6.019899 5.791770 4.337518 6.413348 6.495718 37 H 6.910568 4.657008 5.955657 5.393437 7.551916 38 H 3.704665 5.656268 5.087341 5.588769 3.184485 39 H 4.595863 7.261606 3.369154 7.389795 4.182835 40 H 4.722249 8.516203 2.161390 9.973717 6.026499 41 H 5.584074 9.420634 2.144255 9.811988 5.308931 42 H 1.080325 6.935621 4.875566 8.213651 3.150649 43 H 7.626883 1.079885 9.814542 2.942671 8.520667 44 H 3.135550 8.553166 5.900924 8.605823 1.080411 45 H 9.184387 2.744555 11.344308 2.162202 9.659470 46 H 7.222109 4.025519 8.807359 2.146585 6.913879 47 H 10.899316 5.074799 13.184727 3.404352 11.000590 48 H 9.327074 5.884769 11.093242 3.404991 8.707534 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149359 8.073739 7.527826 8.391051 33 H 5.757618 4.828394 6.832271 6.066997 6.965601 34 H 7.023567 6.362668 8.230843 7.672763 8.517502 35 H 6.212394 4.762330 7.163765 5.942896 7.048839 36 H 7.669813 6.423096 8.738887 7.661778 8.736552 37 H 6.492469 5.654678 7.606919 6.901302 7.786394 38 H 6.948255 5.177911 7.789943 6.254271 7.489545 39 H 8.782833 6.971220 9.663845 8.044094 9.336619 40 H 11.151024 10.207425 12.381741 11.535252 12.558785 41 H 11.193731 9.449273 12.122600 10.524538 11.819438 42 H 9.271005 8.448550 10.383652 9.653955 10.558284 43 H 2.929454 4.299330 4.257880 5.300028 5.282870 44 H 9.812841 8.162359 10.524578 8.998520 10.153379 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279991 3.311368 0.000000 34 H 9.881809 2.593477 1.778241 0.000000 35 H 8.298184 3.058454 4.283874 4.731155 0.000000 36 H 10.024254 2.492571 4.743947 4.530552 1.775879 37 H 9.105290 2.474346 4.898134 4.856639 1.774418 38 H 8.656563 4.034875 2.572730 3.479125 3.481583 39 H 10.487029 4.307073 4.508513 4.617231 3.520237 40 H 13.918218 4.511742 6.141409 4.678050 6.461732 41 H 12.964796 5.797369 6.571422 6.157468 5.546199 42 H 11.838524 4.756468 3.632024 2.540592 6.742345 43 H 6.622782 5.156423 4.671938 5.293522 5.938729 44 H 11.138800 6.907500 4.774816 5.187907 7.120417 45 H 4.583627 6.828185 6.012248 7.076433 6.644645 46 H 4.597344 5.589882 4.283410 5.827702 3.960795 47 H 2.675813 8.947568 7.746823 9.088851 8.163829 48 H 2.675813 8.060007 6.517765 8.175828 6.188219 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980110 4.815737 0.000000 39 H 3.152687 4.691579 2.393509 0.000000 40 H 4.970414 6.179286 6.022927 4.948348 0.000000 41 H 4.520315 6.286938 4.733631 2.493933 4.298068 42 H 6.245970 7.042945 4.522048 5.254004 4.318975 43 H 6.830347 5.623618 6.644754 8.319432 9.355956 44 H 7.183439 8.308049 3.708325 4.557411 6.825424 45 H 7.949697 6.655111 7.500178 9.294543 11.201777 46 H 5.631654 5.100284 4.219350 5.944370 9.440623 47 H 9.706797 8.492857 8.836203 10.724679 13.291492 48 H 7.932217 7.349034 6.309683 8.009364 11.864027 41 42 43 44 45 41 H 0.000000 42 H 6.041843 0.000000 43 H 10.463837 7.606672 0.000000 44 H 5.539500 4.166573 9.360738 0.000000 45 H 11.637238 9.364784 2.295259 10.335019 0.000000 46 H 8.426150 7.828009 4.765974 7.323318 4.294927 47 H 13.175615 11.237195 4.714646 11.497390 2.454826 48 H 10.460110 10.014900 6.315958 8.904746 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833779 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9235310928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8814144041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2979. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000003558 -0.000002314 2 9 0.000000373 -0.000002278 -0.000000342 3 9 -0.000000482 0.000002010 0.000000404 4 8 -0.000000374 0.000001681 0.000000487 5 7 0.000000136 -0.000000763 0.000003534 6 7 -0.000000087 -0.000000523 -0.000001529 7 7 -0.000000040 0.000000553 0.000004109 8 7 0.000000164 -0.000000887 0.000005477 9 7 -0.000000436 0.000001865 -0.000000547 10 6 -0.000000082 0.000000172 0.000000298 11 6 0.000000025 -0.000000286 -0.000001700 12 6 0.000000246 -0.000001349 0.000001316 13 6 -0.000000176 0.000000617 0.000000335 14 6 -0.000000263 0.000001154 -0.000003066 15 6 0.000000237 -0.000001180 -0.000001989 16 6 0.000000374 -0.000000463 -0.000000162 17 6 -0.000000479 0.000002410 0.000000510 18 6 0.000000391 -0.000001434 -0.000001668 19 6 -0.000000256 -0.000000169 -0.000000156 20 6 -0.000000375 0.000002873 0.000000625 21 6 0.000000468 -0.000001824 0.000004133 22 6 0.000000513 -0.000003256 -0.000002207 23 6 -0.000000089 0.000001530 0.000000675 24 6 0.000000057 -0.000000868 -0.000001618 25 6 0.000000147 0.000000768 0.000005678 26 6 0.000000248 -0.000001703 -0.000002087 27 6 -0.000000180 0.000000841 -0.000000765 28 6 0.000000075 -0.000001096 -0.000001822 29 6 -0.000000230 0.000001569 -0.000000515 30 6 -0.000000132 0.000000582 -0.000001035 31 6 -0.000000121 0.000001477 -0.000000821 32 1 0.000000237 -0.000001453 -0.000002121 33 1 0.000000319 -0.000001497 0.000001613 34 1 0.000000458 -0.000002541 0.000001057 35 1 -0.000000455 0.000002155 -0.000002694 36 1 -0.000000384 0.000001733 -0.000003053 37 1 -0.000000205 0.000000678 -0.000004449 38 1 -0.000000223 0.000001823 0.000001927 39 1 -0.000000523 0.000003415 0.000000839 40 1 0.000000250 -0.000001168 -0.000000153 41 1 -0.000000735 0.000004226 0.000000957 42 1 0.000000531 -0.000002837 0.000003772 43 1 0.000000703 -0.000004348 -0.000002324 44 1 -0.000000149 0.000001655 0.000006587 45 1 0.000000491 -0.000003048 -0.000002573 46 1 -0.000000296 0.000001645 -0.000000473 47 1 0.000000274 -0.000001817 -0.000002134 48 1 -0.000000504 0.000002913 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006587 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000054 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -5.91D-12 DEPred=-6.55D-11 R= 9.03D-02 Trust test= 9.03D-02 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-6.31264573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987522D-03 Quartic linear search produced a step of -0.52177. Iteration 1 RMS(Cart)= 0.00004064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84319 0.00000 0.00001 0.00000 0.00001 -2.84318 D6 -0.75744 0.00000 0.00001 0.00000 0.00001 -0.75743 D7 1.35574 -0.00000 0.00001 -0.00000 0.00001 1.35575 D8 3.03744 0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 -0.00000 0.00000 0.00982 D10 -1.02793 -0.00000 -0.00001 0.00001 -0.00001 -1.02794 D11 1.05842 -0.00000 -0.00001 0.00001 -0.00001 1.05842 D12 3.12155 -0.00000 -0.00001 0.00001 -0.00001 3.12154 D13 1.97340 -0.00000 -0.00002 0.00001 -0.00001 1.97338 D14 -2.22343 -0.00000 -0.00002 0.00001 -0.00001 -2.22345 D15 -0.16031 -0.00000 -0.00002 0.00001 -0.00001 -0.16032 D16 -0.01599 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00001 0.00000 0.00001 -3.02902 D19 0.11910 -0.00000 0.00001 -0.00000 0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00001 0.00000 -0.00000 -0.92119 D31 1.25051 -0.00000 -0.00001 0.00000 -0.00000 1.25050 D32 -2.98702 -0.00000 -0.00001 0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00001 0.00000 -0.00000 -2.99200 D34 -0.82030 -0.00000 -0.00001 0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 -0.00001 0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 -0.00001 0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00001 0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00001 0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00001 -3.07156 D49 0.06359 -0.00000 -0.00001 -0.00000 -0.00001 0.06358 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00001 1.14876 D51 -1.99928 -0.00000 -0.00001 -0.00001 -0.00001 -1.99929 D52 -0.96993 0.00000 -0.00000 -0.00000 -0.00001 -0.96994 D53 2.16521 0.00000 -0.00001 -0.00001 -0.00001 2.16520 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 -0.00000 -0.00000 -0.00001 -0.00001 1.92998 D64 -1.22228 -0.00000 -0.00000 -0.00001 -0.00001 -1.22229 D65 -2.17097 -0.00000 -0.00001 -0.00001 -0.00001 -2.17098 D66 0.95995 -0.00000 -0.00000 -0.00001 -0.00001 0.95994 D67 -0.10476 -0.00000 -0.00001 -0.00001 -0.00001 -0.10477 D68 3.02616 -0.00000 -0.00000 -0.00001 -0.00001 3.02615 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92629 -0.00000 -0.00002 -0.00004 -0.00006 -2.92635 D90 0.21693 -0.00000 -0.00002 -0.00004 -0.00006 0.21687 D91 0.22997 -0.00000 -0.00002 -0.00004 -0.00006 0.22991 D92 -2.90999 -0.00000 -0.00002 -0.00004 -0.00006 -2.91005 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 0.00000 0.00000 -0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.472740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701235 2.596197 2 9 0 -3.549682 -0.999989 1.766481 3 9 0 -6.991851 -0.956897 -1.399030 4 8 0 -0.814834 0.236549 -1.265602 5 7 0 -2.119265 2.019134 0.700710 6 7 0 1.555795 -1.052662 0.249850 7 7 0 -1.848997 2.725775 -0.421556 8 7 0 -3.658855 3.572138 0.623507 9 7 0 8.633227 0.990175 -1.670514 10 6 0 -1.514163 -0.222342 -0.134557 11 6 0 -0.878702 -1.580817 0.288840 12 6 0 -1.367250 0.817532 1.004070 13 6 0 -2.998765 -0.433022 -0.467695 14 6 0 -0.818947 -2.561829 -0.886532 15 6 0 0.489520 -1.408349 0.897821 16 6 0 -3.943040 -0.806180 0.487311 17 6 0 -3.470917 -0.247409 -1.767010 18 6 0 2.659052 -0.984237 1.074818 19 6 0 -5.286130 -0.988509 0.208114 20 6 0 -4.810071 -0.419723 -2.100283 21 6 0 -3.203872 2.529752 1.300536 22 6 0 2.417615 -1.300321 2.383223 23 6 0 -5.695387 -0.787370 -1.100685 24 6 0 3.954110 -0.573983 0.498414 25 6 0 -2.799343 3.644588 -0.421959 26 6 0 5.152287 -0.726545 1.207350 27 6 0 3.990568 -0.017078 -0.785844 28 6 0 6.357728 -0.323883 0.655588 29 6 0 5.190610 0.387085 -1.349180 30 6 0 6.379809 0.236052 -0.627270 31 6 0 7.626017 0.652830 -1.204345 32 1 0 -1.530175 -1.997610 1.061705 33 1 0 -0.313108 1.081640 1.107613 34 1 0 -1.735298 0.429380 1.952642 35 1 0 -0.160347 -2.178848 -1.666822 36 1 0 -1.815108 -2.714639 -1.308441 37 1 0 -0.436373 -3.527037 -0.546663 38 1 0 -1.012765 1.183346 -1.366057 39 1 0 -2.758124 0.033483 -2.532427 40 1 0 -5.983026 -1.275044 0.985231 41 1 0 -5.163973 -0.273200 -3.113409 42 1 0 -3.613227 2.120635 2.212761 43 1 0 3.102529 -1.307141 3.218087 44 1 0 -2.866966 4.390553 -1.200580 45 1 0 5.152783 -1.174117 2.194922 46 1 0 3.064296 0.097052 -1.336190 47 1 0 7.280721 -0.446798 1.210520 48 1 0 5.210283 0.819935 -2.342886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755391 4.676627 0.000000 4 O 4.599862 4.266373 6.292666 0.000000 5 N 5.073726 3.506717 6.083400 2.957284 0.000000 6 N 2.560113 5.326240 8.705758 3.094922 4.810953 7 N 5.960611 4.643399 6.400506 2.824562 1.353465 8 N 7.159235 4.714091 5.975924 4.773190 2.188177 9 N 9.348029 12.813936 15.748265 9.486715 11.058822 10 C 3.851049 2.891715 5.669526 1.406735 2.467395 11 C 2.834480 3.107236 6.372501 2.392318 3.829919 12 C 3.663048 2.940691 6.368644 2.407096 1.449622 13 C 5.014805 2.369916 4.133589 2.419614 2.855129 14 C 3.920874 4.115183 6.398687 2.823939 5.019501 15 C 1.745041 4.151684 7.839020 3.014536 4.311873 16 C 5.234246 1.352246 3.588348 3.734388 3.369583 17 C 6.251323 3.613604 3.610506 2.745979 3.613008 18 C 2.534341 6.247161 9.962961 4.363000 5.656192 19 C 6.542587 2.333214 2.343800 4.864677 4.395179 20 C 7.400046 4.108181 2.353821 4.133921 4.586286 21 C 5.942873 3.577116 5.813188 4.189433 1.340483 22 C 1.715558 6.006596 10.146990 5.111225 5.867956 23 C 7.497706 3.587464 1.341106 4.989529 4.889799 24 C 3.981610 7.622097 11.115798 5.148936 6.606895 25 C 7.097809 5.188870 6.301226 4.032956 2.089256 26 C 4.705623 8.724199 12.422816 6.530664 7.789153 27 C 4.968944 8.020963 11.039600 4.835947 6.609543 28 C 6.079611 9.992396 13.521590 7.446523 8.794952 29 C 6.287204 9.382112 12.256473 6.007913 7.765302 30 C 6.759437 10.288471 13.446934 7.222905 8.785054 31 C 8.190472 11.681347 14.707521 8.451332 10.023300 32 H 2.775271 2.360162 6.080148 3.304472 4.075730 33 H 3.334478 3.904190 7.419197 2.568668 2.075251 34 H 3.346078 2.317270 6.386455 3.352839 2.059632 35 H 4.387984 4.966374 6.945093 2.534457 5.202463 36 H 4.787579 3.924782 5.467771 3.116391 5.151486 37 H 3.827548 4.629179 7.092703 3.850283 5.928581 38 H 5.212903 4.584287 6.350684 0.972467 2.488857 39 H 6.458470 4.491685 4.493316 2.328617 3.847613 40 H 6.948998 2.570441 2.608380 5.836211 5.085392 41 H 8.352868 5.191096 2.597628 4.752814 5.391896 42 H 5.822966 3.153014 5.825061 4.845595 2.128033 43 H 2.452440 6.815675 11.105717 6.150787 6.683445 44 H 8.043855 6.190921 6.756425 4.633705 3.130110 45 H 4.439280 8.714745 12.667115 7.041140 8.081597 46 H 4.898213 7.387474 10.111421 3.882280 5.891746 47 H 6.780239 10.858764 14.518135 8.493301 9.731417 48 H 7.108254 9.845608 12.366894 6.148408 8.026446 6 7 8 9 10 6 N 0.000000 7 N 5.130300 0.000000 8 N 6.980041 2.254789 0.000000 9 N 7.612557 10.698094 12.768099 0.000000 10 C 3.203411 2.980919 4.424076 10.334354 0.000000 11 C 2.491434 4.471339 5.864657 10.046186 1.558374 12 C 3.551149 2.430202 3.603351 10.353392 1.548997 13 C 4.652187 3.361859 4.203302 11.780301 1.536037 14 C 3.034527 5.407029 6.926099 10.127930 2.553819 15 C 1.297429 4.929543 6.487643 8.869567 2.546991 16 C 5.509476 4.205444 4.389644 12.885868 2.574302 17 C 5.475764 3.644269 4.509859 12.167631 2.548415 18 C 1.379286 6.027091 7.802575 6.864832 4.411212 19 C 6.842353 5.099635 4.860049 14.184249 3.864217 20 C 6.815276 4.634678 4.967825 13.523860 3.842662 21 C 6.049137 2.199935 1.323611 12.300990 3.533926 22 C 2.314163 6.502323 7.985045 7.766144 4.791673 23 C 7.380648 5.253391 5.111322 14.449690 4.328429 24 C 2.458217 6.738753 8.669671 5.389339 5.516004 25 C 6.440707 1.321883 1.355364 11.802900 4.085026 26 C 3.736029 7.974322 9.821190 4.831788 6.818833 27 C 2.841340 6.461924 8.566354 4.832337 5.546924 28 C 4.873838 8.821053 10.747648 3.509329 7.912098 29 C 4.223938 7.475696 9.609844 3.509784 6.841103 30 C 5.069639 8.599668 10.652169 2.595178 7.922606 31 C 6.470779 9.730660 11.798803 1.159995 9.244093 32 H 3.327949 4.961056 5.978745 10.940138 2.140765 33 H 2.963748 2.720384 4.198924 9.368205 2.164691 34 H 3.990895 3.305023 3.917091 10.997639 2.197736 35 H 2.808393 5.334562 7.110486 9.347174 2.829941 36 H 4.068590 5.512333 6.830475 11.091639 2.771302 37 H 3.275011 6.411615 7.883652 10.194404 3.500353 38 H 3.769401 1.992600 4.082461 9.652729 1.934929 39 H 5.246968 3.539876 4.826315 11.463901 2.713423 40 H 7.577866 5.922482 5.387744 15.027276 4.725764 41 H 7.554757 5.218140 5.569249 13.929852 4.711396 42 H 6.375078 3.227743 2.152828 12.897030 3.924986 43 H 3.356721 7.350444 8.732441 7.730763 5.807827 44 H 7.161924 2.101101 2.150392 12.001577 4.923950 45 H 4.091012 8.430898 10.131202 5.633759 7.126045 46 H 2.472436 5.646874 7.817762 5.649994 4.744283 47 H 5.836500 9.802073 11.669223 3.492065 8.899977 48 H 4.856355 7.560236 9.748627 3.492508 7.154106 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528205 0.000000 14 C 1.532141 3.910894 3.075525 0.000000 15 C 1.507526 2.900590 3.870921 2.495300 0.000000 16 C 3.166957 3.088394 1.393893 3.837930 4.492072 17 C 3.567082 3.638461 1.394848 3.628323 4.912654 18 C 3.672788 4.411630 5.890168 4.293270 2.217671 19 C 4.447782 4.387818 2.448943 4.860998 5.831817 20 C 4.744651 4.798003 2.438514 4.689444 6.168604 21 C 4.829774 2.528393 3.456405 6.032854 5.414052 22 C 3.915460 4.551105 6.181999 4.770538 2.436317 23 C 5.075509 5.073310 2.792492 5.193672 6.529373 24 C 4.941023 5.523483 7.021090 5.352726 3.585955 25 C 5.612393 3.475155 4.082740 6.531264 6.171759 26 C 6.160054 6.702973 8.326558 6.588493 4.722505 27 C 5.225898 5.710216 7.008923 5.442180 4.126463 28 C 7.353931 7.816620 9.424311 7.674060 5.972487 29 C 6.587283 6.980587 8.277407 6.710061 5.511156 30 C 7.538319 7.938281 9.403764 7.727707 6.302814 31 C 8.919026 9.261915 10.705500 9.041706 7.719919 32 H 1.093368 2.820441 2.635101 2.149376 2.110274 33 H 2.842352 1.091645 3.462448 4.184179 2.624551 34 H 2.746432 1.088995 2.863235 4.224682 3.072411 35 H 2.167554 4.191488 3.541530 1.090542 2.755611 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163676 4.706015 4.018086 1.092474 2.726289 38 H 3.224477 2.424249 2.713650 3.780720 3.754848 39 H 3.754695 3.880216 2.130412 3.633871 4.938894 40 H 5.160676 5.067999 3.424296 5.641544 6.474508 41 H 5.625718 5.706000 3.422494 5.392221 7.024280 42 H 4.987970 2.864162 3.752808 6.272088 5.569140 43 H 4.950313 5.421718 7.181564 5.813787 3.495954 44 H 6.467521 4.458264 4.880714 7.254559 7.021150 45 H 6.338562 6.920666 8.607351 6.861681 4.845963 46 H 4.582925 5.063053 6.147843 4.727728 3.726460 47 H 8.289251 8.742342 10.415586 8.629925 6.866059 48 H 7.054455 7.380112 8.513208 7.064624 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630572 6.796722 0.000000 19 C 1.383866 2.783045 7.992315 0.000000 20 C 2.756218 1.390718 8.135585 2.424634 0.000000 21 C 3.512285 4.146538 6.839075 4.231707 4.779629 22 C 6.655568 7.280650 1.367525 8.010992 8.550832 23 C 2.364911 2.384075 8.635289 1.385967 1.384972 24 C 7.900570 7.769802 1.475712 9.254087 9.142641 25 C 4.684458 4.172267 7.311665 5.295913 4.835124 26 C 9.124131 9.134333 2.510018 10.489405 10.501578 27 C 8.073768 7.529243 2.484028 9.380231 8.907363 28 C 10.313425 10.123097 3.780480 11.671391 11.503206 29 C 9.392558 8.694782 3.763653 10.680801 10.061249 30 C 10.435025 9.928220 4.269689 11.759742 11.305451 31 C 11.782762 11.147599 5.704850 13.092462 12.514366 32 H 2.751609 3.851144 4.310072 3.981720 4.821371 33 H 4.138241 4.472313 3.619760 5.461278 5.724278 34 H 2.923684 4.160076 4.698851 4.202641 5.157655 35 H 4.564348 3.834106 4.110072 5.586228 4.990225 36 H 3.375653 3.006528 5.356521 4.162626 3.855315 37 H 4.557289 4.631810 4.321653 5.525754 5.585550 38 H 3.997461 2.872339 4.913098 5.045455 4.186699 39 H 3.350802 1.082976 6.587394 3.865986 2.145374 40 H 2.151581 3.865431 8.647433 1.082440 3.409956 41 H 3.839261 2.163305 8.902052 3.399868 1.083115 42 H 3.413532 4.633191 7.090601 4.060048 5.146669 43 H 7.572856 8.317718 2.212361 8.918019 9.575063 44 H 5.568927 4.711295 8.037580 6.063917 5.265347 45 H 9.262036 9.535402 2.740325 10.627923 10.875494 46 H 7.296831 6.558450 2.673269 8.561129 7.928212 47 H 11.252777 11.158099 4.654791 12.618399 12.535925 48 H 9.717900 8.765506 4.630823 10.952294 10.099659 21 22 23 24 25 21 C 0.000000 22 C 6.887872 0.000000 23 C 4.793413 8.844294 0.000000 24 C 7.843040 2.537891 9.783427 0.000000 25 C 2.091290 7.716075 5.337602 8.015769 0.000000 26 C 8.968698 3.031555 11.090660 1.400534 9.218995 27 C 7.911971 3.763493 9.721635 1.400282 7.722894 28 C 9.999169 4.411649 12.189212 2.421701 10.038018 29 C 9.059766 4.946481 10.951988 2.422021 8.678158 30 C 10.041138 5.207927 12.127732 2.794162 9.793728 31 C 11.273143 6.619131 13.399430 4.229345 10.874322 32 H 4.832733 4.221098 4.846607 5.693978 5.970464 33 H 3.238945 3.841584 6.110540 4.617506 3.884540 34 H 2.644525 4.519286 5.146415 5.957422 4.136240 35 H 6.343436 4.880632 5.735276 4.918596 6.513554 36 H 6.019889 5.791772 4.337521 6.413346 6.495717 37 H 6.910563 4.657010 5.955665 5.393426 7.551912 38 H 3.704656 5.656254 5.087346 5.588766 3.184477 39 H 4.595830 7.261606 3.369154 7.389796 4.182804 40 H 4.722243 8.516207 2.161390 9.973722 6.026508 41 H 5.584035 9.420637 2.144255 9.811990 5.308902 42 H 1.080325 6.935636 4.875531 8.213680 3.150649 43 H 7.626890 1.079885 9.814545 2.942675 8.520660 44 H 3.135550 8.553157 5.900918 8.605828 1.080411 45 H 9.184349 2.744545 11.344311 2.162202 9.659415 46 H 7.222208 4.025529 8.807367 2.146585 6.913978 47 H 10.899296 5.074794 13.184728 3.404352 11.000551 48 H 9.327165 5.884776 11.093247 3.404991 8.707625 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803831 6.149353 8.073741 7.527821 8.391051 33 H 5.757606 4.828456 6.832267 6.067055 6.965629 34 H 7.023564 6.362717 8.230846 7.672811 8.517528 35 H 6.212417 4.762296 7.163782 5.942865 7.048833 36 H 7.669831 6.423069 8.738900 7.661752 8.736546 37 H 6.492490 5.654628 7.606931 6.901255 7.786377 38 H 6.948235 5.177934 7.789926 6.254293 7.489548 39 H 8.782834 6.971223 9.663845 8.044096 9.336620 40 H 11.151025 10.207436 12.381743 11.535263 12.558792 41 H 11.193734 9.449273 12.122602 10.524537 11.819438 42 H 9.271004 8.448618 10.383660 9.654024 10.558324 43 H 2.929447 4.299342 4.257877 5.300039 5.282876 44 H 9.812810 8.162414 10.524555 8.998577 10.153395 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280020 3.311365 0.000000 34 H 9.881838 2.593477 1.778241 0.000000 35 H 8.298177 3.058453 4.283878 4.731157 0.000000 36 H 10.024247 2.492570 4.743949 4.530550 1.775879 37 H 9.105271 2.474348 4.898135 4.856642 1.774418 38 H 8.656567 4.034875 2.572724 3.479121 3.481583 39 H 10.487029 4.307085 4.508505 4.617223 3.520245 40 H 13.918225 4.511743 6.141409 4.678048 6.461721 41 H 12.964794 5.797383 6.571415 6.157459 5.546204 42 H 11.838567 4.756467 3.632030 2.540595 6.742336 43 H 6.622788 5.156421 4.671933 5.293527 5.938735 44 H 11.138819 6.907501 4.774814 5.187907 7.120408 45 H 4.583627 6.828195 6.012209 7.076409 6.644689 46 H 4.597344 5.589872 4.283509 5.827775 3.960727 47 H 2.675814 8.947572 7.746803 9.088841 8.163858 48 H 2.675812 8.059998 6.517844 8.175891 6.188168 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815738 0.000000 39 H 3.152712 4.691597 2.393508 0.000000 40 H 4.970402 6.179282 6.022933 4.948349 0.000000 41 H 4.520335 6.286957 4.733633 2.493933 4.298068 42 H 6.245956 7.042941 4.522040 5.253971 4.318959 43 H 6.830349 5.623621 6.644739 8.319431 9.355960 44 H 7.183439 8.308046 3.708318 4.557381 6.825437 45 H 7.949733 6.655162 7.500146 9.294545 11.201775 46 H 5.631604 5.100201 4.219402 5.944375 9.440639 47 H 9.706821 8.492885 8.836178 10.724678 13.291491 48 H 7.932176 7.348966 6.309722 8.009366 11.864041 41 42 43 44 45 41 H 0.000000 42 H 6.041799 0.000000 43 H 10.463839 7.606689 0.000000 44 H 5.539472 4.166573 9.360727 0.000000 45 H 11.637245 9.364755 2.295235 10.334959 0.000000 46 H 8.426150 7.828107 4.765990 7.323416 4.294927 47 H 13.175618 11.237184 4.714637 11.497345 2.454824 48 H 10.460107 10.014992 6.315972 8.904838 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833784 0.0627171 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9233527609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8812360609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2383 722. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000624 -0.000003475 -0.000002196 2 9 0.000000427 -0.000002282 -0.000000416 3 9 -0.000000306 0.000001994 0.000000469 4 8 -0.000000103 0.000001463 0.000000645 5 7 0.000000350 -0.000000709 0.000003402 6 7 0.000000090 -0.000000261 -0.000001738 7 7 -0.000000189 0.000000675 0.000004300 8 7 0.000000349 -0.000000517 0.000005874 9 7 -0.000000167 0.000001972 -0.000000613 10 6 0.000000001 0.000000183 -0.000000041 11 6 -0.000000016 -0.000000394 -0.000001729 12 6 0.000000302 -0.000001303 0.000001652 13 6 -0.000000106 0.000000628 0.000000432 14 6 -0.000000251 0.000001232 -0.000002993 15 6 0.000000112 -0.000001331 -0.000001957 16 6 0.000000022 -0.000000547 -0.000000131 17 6 -0.000000442 0.000002291 0.000000514 18 6 0.000000339 -0.000001615 -0.000001806 19 6 0.000000099 -0.000000172 0.000000111 20 6 -0.000000449 0.000002903 0.000000661 21 6 0.000000163 -0.000001931 0.000004063 22 6 0.000000416 -0.000003187 -0.000002201 23 6 -0.000000365 0.000001586 0.000000364 24 6 0.000000027 -0.000000748 -0.000001564 25 6 0.000000049 0.000000562 0.000005255 26 6 0.000000193 -0.000001854 -0.000001981 27 6 -0.000000146 0.000000856 -0.000000681 28 6 0.000000323 -0.000001024 -0.000001820 29 6 -0.000000308 0.000001683 -0.000000689 30 6 -0.000000118 0.000000563 -0.000000957 31 6 -0.000000500 0.000001299 -0.000000744 32 1 0.000000129 -0.000001359 -0.000002212 33 1 0.000000297 -0.000001499 0.000001670 34 1 0.000000477 -0.000002619 0.000001102 35 1 -0.000000420 0.000002167 -0.000002753 36 1 -0.000000374 0.000001770 -0.000003039 37 1 -0.000000227 0.000000703 -0.000004409 38 1 -0.000000337 0.000001817 0.000001881 39 1 -0.000000598 0.000003362 0.000000799 40 1 0.000000179 -0.000001150 -0.000000192 41 1 -0.000000706 0.000004203 0.000000958 42 1 0.000000648 -0.000002895 0.000003726 43 1 0.000000681 -0.000004362 -0.000002302 44 1 -0.000000116 0.000001669 0.000006580 45 1 0.000000502 -0.000003075 -0.000002696 46 1 -0.000000303 0.000001670 -0.000000458 47 1 0.000000254 -0.000001856 -0.000002184 48 1 -0.000000505 0.000002913 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006580 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000070 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -1.67D-10 DEPred=-1.47D-11 R= 1.13D+01 Trust test= 1.13D+01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-8.51759671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 -0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35575 0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00000 -0.00000 -1.02794 D11 1.05842 0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 0.00000 -0.00000 -0.00000 1.97338 D14 -2.22345 0.00000 0.00000 -0.00000 -0.00000 -2.22345 D15 -0.16032 -0.00000 0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00001 -0.00001 -0.01600 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00001 0.00001 0.01437 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 -0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99200 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 -0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07156 -0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06358 -0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14876 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96994 0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16520 0.00000 0.00000 0.00002 0.00002 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92998 0.00000 0.00000 0.00001 0.00001 1.92999 D64 -1.22229 0.00000 0.00000 0.00001 0.00001 -1.22228 D65 -2.17098 0.00000 0.00000 0.00001 0.00001 -2.17097 D66 0.95994 0.00000 0.00000 0.00001 0.00001 0.95996 D67 -0.10477 0.00000 0.00000 0.00001 0.00001 -0.10476 D68 3.02615 0.00000 0.00000 0.00001 0.00001 3.02616 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92635 0.00000 0.00000 0.00005 0.00005 -2.92630 D90 0.21687 0.00000 0.00000 0.00005 0.00005 0.21692 D91 0.22991 0.00000 0.00000 0.00006 0.00006 0.22997 D92 -2.91005 0.00000 0.00000 0.00005 0.00005 -2.91000 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.695927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701242 2.596203 2 9 0 -3.549689 -0.999956 1.766488 3 9 0 -6.991848 -0.956912 -1.399033 4 8 0 -0.814831 0.236531 -1.265606 5 7 0 -2.119250 2.019139 0.700699 6 7 0 1.555788 -1.052663 0.249855 7 7 0 -1.848975 2.725777 -0.421567 8 7 0 -3.658827 3.572156 0.623494 9 7 0 8.633211 0.990205 -1.670509 10 6 0 -1.514162 -0.222348 -0.134558 11 6 0 -0.878708 -1.580822 0.288850 12 6 0 -1.367243 0.817532 1.004064 13 6 0 -2.998765 -0.433026 -0.467695 14 6 0 -0.818957 -2.561844 -0.886514 15 6 0 0.489516 -1.408354 0.897828 16 6 0 -3.943043 -0.806166 0.487314 17 6 0 -3.470912 -0.247437 -1.767015 18 6 0 2.659047 -0.984240 1.074821 19 6 0 -5.286132 -0.988498 0.208117 20 6 0 -4.810065 -0.419754 -2.100290 21 6 0 -3.203855 2.529764 1.300522 22 6 0 2.417613 -1.300326 2.383226 23 6 0 -5.695386 -0.787381 -1.100687 24 6 0 3.954102 -0.573979 0.498416 25 6 0 -2.799313 3.644598 -0.421973 26 6 0 5.152288 -0.726597 1.207325 27 6 0 3.990548 -0.017014 -0.785815 28 6 0 6.357727 -0.323927 0.655563 29 6 0 5.190588 0.387157 -1.349152 30 6 0 6.379796 0.236070 -0.627268 31 6 0 7.626001 0.652855 -1.204342 32 1 0 -1.530183 -1.997605 1.061718 33 1 0 -0.313100 1.081634 1.107605 34 1 0 -1.735293 0.429387 1.952638 35 1 0 -0.160354 -2.178872 -1.666807 36 1 0 -1.815119 -2.714652 -1.308422 37 1 0 -0.436388 -3.527050 -0.546637 38 1 0 -1.012761 1.183326 -1.366071 39 1 0 -2.758116 0.033439 -2.532435 40 1 0 -5.983032 -1.275017 0.985236 41 1 0 -5.163963 -0.273250 -3.113419 42 1 0 -3.613213 2.120650 2.212746 43 1 0 3.102530 -1.307143 3.218088 44 1 0 -2.866928 4.390564 -1.200593 45 1 0 5.152792 -1.174221 2.194874 46 1 0 3.064269 0.097158 -1.336141 47 1 0 7.280728 -0.446885 1.210473 48 1 0 5.210252 0.820056 -2.342837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599864 4.266373 6.292667 0.000000 5 N 5.073732 3.506708 6.083418 2.957289 0.000000 6 N 2.560114 5.326242 8.705750 3.094911 4.810939 7 N 5.960617 4.643393 6.400530 2.824571 1.353465 8 N 7.159241 4.714081 5.975960 4.773197 2.188177 9 N 9.348027 12.813928 15.748252 9.486699 11.058786 10 C 3.851054 2.891716 5.669526 1.406735 2.467397 11 C 2.834481 3.107243 6.372495 2.392317 3.829919 12 C 3.663054 2.940685 6.368651 2.407098 1.449622 13 C 5.014809 2.369915 4.133590 2.419615 2.855136 14 C 3.920869 4.115192 6.398677 2.823938 5.019503 15 C 1.745042 4.151690 7.839016 3.014533 4.311870 16 C 5.234254 1.352246 3.588348 3.734389 3.369585 17 C 6.251322 3.613604 3.610506 2.745980 3.613028 18 C 2.534341 6.247163 9.962955 4.362992 5.656180 19 C 6.542593 2.333214 2.343799 4.864678 4.395186 20 C 7.400046 4.108181 2.353821 4.133922 4.586309 21 C 5.942880 3.577101 5.813209 4.189436 1.340483 22 C 1.715557 6.006603 10.146989 5.111222 5.867953 23 C 7.497708 3.587464 1.341106 4.989530 4.889816 24 C 3.981609 7.622096 11.115789 5.148924 6.606874 25 C 7.097815 5.188863 6.301261 4.032965 2.089257 26 C 4.705625 8.724207 12.422809 6.530659 7.789159 27 C 4.968941 8.020948 11.039587 4.835923 6.609484 28 C 6.079612 9.992400 13.521582 7.446515 8.794949 29 C 6.287201 9.382096 12.256458 6.007888 7.765242 30 C 6.759435 10.288464 13.446921 7.222889 8.785022 31 C 8.190470 11.681339 14.707508 8.451315 10.023265 32 H 2.775272 2.360171 6.080141 3.304471 4.075729 33 H 3.334482 3.904184 7.419204 2.568669 2.075251 34 H 3.346085 2.317263 6.386462 3.352840 2.059632 35 H 4.387979 4.966382 6.945085 2.534458 5.202467 36 H 4.787576 3.924791 5.467759 3.116391 5.151489 37 H 3.827539 4.629189 7.092690 3.850283 5.928582 38 H 5.212910 4.584283 6.350684 0.972467 2.488863 39 H 6.458467 4.491685 4.493315 2.328618 3.847637 40 H 6.949006 2.570441 2.608379 5.836212 5.085395 41 H 8.352864 5.191095 2.597629 4.752814 5.391922 42 H 5.822972 3.152993 5.825076 4.845594 2.128032 43 H 2.452441 6.815682 11.105717 6.150785 6.683441 44 H 8.043860 6.190916 6.756467 4.633716 3.130111 45 H 4.439283 8.714761 12.667110 7.041141 8.081627 46 H 4.898207 7.387449 10.111405 3.882243 5.891655 47 H 6.780241 10.858774 14.518129 8.493297 9.731430 48 H 7.108250 9.845586 12.366876 6.148378 8.026363 6 7 8 9 10 6 N 0.000000 7 N 5.130286 0.000000 8 N 6.980027 2.254789 0.000000 9 N 7.612557 10.698051 12.768051 0.000000 10 C 3.203403 2.980925 4.424081 10.334341 0.000000 11 C 2.491434 4.471342 5.864659 10.046187 1.558373 12 C 3.551137 2.430203 3.603352 10.353368 1.548998 13 C 4.652180 3.361871 4.203315 11.780289 1.536037 14 C 3.034530 5.407037 6.926106 10.127940 2.553819 15 C 1.297429 4.929542 6.487641 8.869567 2.546989 16 C 5.509473 4.205450 4.389650 12.885857 2.574303 17 C 5.475753 3.644298 4.509893 12.167616 2.548415 18 C 1.379286 6.027078 7.802562 6.864831 4.411207 19 C 6.842349 5.099646 4.860064 14.184238 3.864217 20 C 6.815266 4.634709 4.967866 13.523845 3.842662 21 C 6.049124 2.199935 1.323611 12.300952 3.533927 22 C 2.314163 6.502318 7.985040 7.766141 4.791673 23 C 7.380641 5.253414 5.111354 14.449678 4.328429 24 C 2.458217 6.738729 8.669647 5.389338 5.515996 25 C 6.440693 1.321883 1.355364 11.802850 4.085032 26 C 3.736024 7.974325 9.821196 4.831787 6.818832 27 C 2.841344 6.461858 8.566285 4.832338 5.546903 28 C 4.873835 8.821047 10.747644 3.509328 7.912095 29 C 4.223941 7.475627 9.609771 3.509785 6.841082 30 C 5.069638 8.599629 10.652128 2.595178 7.922593 31 C 6.470778 9.730618 11.798757 1.159995 9.244079 32 H 3.327951 4.961058 5.978746 10.940140 2.140764 33 H 2.963731 2.720383 4.198923 9.368177 2.164691 34 H 3.990884 3.305023 3.917091 10.997617 2.197736 35 H 2.808395 5.334571 7.110494 9.347184 2.829942 36 H 4.068593 5.512343 6.830484 11.091648 2.771302 37 H 3.275020 6.411622 7.883657 10.194425 3.500352 38 H 3.769392 1.992610 4.082468 9.652707 1.934928 39 H 5.246954 3.539913 4.826353 11.463885 2.713423 40 H 7.577865 5.922489 5.387752 15.027267 4.725765 41 H 7.554744 5.218177 5.569299 13.929835 4.711396 42 H 6.375064 3.227743 2.152829 12.896995 3.924983 43 H 3.356721 7.350438 8.732436 7.730758 5.807828 44 H 7.161910 2.101102 2.150393 12.001520 4.923958 45 H 4.091004 8.430925 10.131237 5.633758 7.126050 46 H 2.472445 5.646774 7.817660 5.649996 4.744250 47 H 5.836496 9.802082 11.669237 3.492062 8.899978 48 H 4.856360 7.560141 9.748525 3.492510 7.154078 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910893 3.075522 0.000000 15 C 1.507526 2.900587 3.870919 2.495299 0.000000 16 C 3.166959 3.088394 1.393893 3.837932 4.492074 17 C 3.567074 3.638470 1.394848 3.628309 4.912648 18 C 3.672788 4.411621 5.890163 4.293271 2.217671 19 C 4.447781 4.387821 2.448943 4.860997 5.831817 20 C 4.744643 4.798012 2.438515 4.689429 6.168598 21 C 4.829773 2.528393 3.456411 6.032855 5.414049 22 C 3.915459 4.551104 6.181998 4.770536 2.436316 23 C 5.075504 5.073317 2.792492 5.193664 6.529370 24 C 4.941022 5.523468 7.021082 5.352731 3.585955 25 C 5.612397 3.475156 4.082755 6.531273 6.171758 26 C 6.160049 6.702979 8.326556 6.588479 4.722502 27 C 5.225902 5.710171 7.008906 5.442209 4.126465 28 C 7.353928 7.816619 9.424306 7.674051 5.972485 29 C 6.587287 6.980543 8.277389 6.710087 5.511158 30 C 7.538319 7.938258 9.403752 7.727715 6.302813 31 C 8.919025 9.261890 10.705486 9.041716 7.719918 32 H 1.093368 2.820438 2.635098 2.149376 2.110275 33 H 2.842348 1.091645 3.462450 4.184176 2.624545 34 H 2.746428 1.088995 2.863237 4.224680 3.072408 35 H 2.167554 4.191488 3.541529 1.090542 2.755609 36 H 2.171109 4.245528 2.704378 1.092563 3.447505 37 H 2.163675 4.706013 4.018083 1.092474 2.726288 38 H 3.224477 2.424253 2.713648 3.780719 3.754848 39 H 3.754685 3.880226 2.130412 3.633853 4.938885 40 H 5.160677 5.068000 3.424297 5.641546 6.474511 41 H 5.625708 5.706010 3.422495 5.392202 7.024271 42 H 4.987965 2.864160 3.752809 6.272084 5.569135 43 H 4.950312 5.421717 7.181565 5.813785 3.495954 44 H 6.467528 4.458265 4.880732 7.254572 7.021150 45 H 6.338552 6.920691 8.607353 6.861650 4.845957 46 H 4.582933 5.062982 6.147818 4.727779 3.726464 47 H 8.289245 8.742354 10.415584 8.629907 6.866056 48 H 7.054461 7.380053 8.513185 7.064664 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796713 0.000000 19 C 1.383865 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135577 2.424634 0.000000 21 C 3.512284 4.146559 6.839064 4.231713 4.779654 22 C 6.655571 7.280646 1.367525 8.010994 8.550828 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900566 7.769791 1.475712 9.254082 9.142630 25 C 4.684465 4.172304 7.311650 5.295928 4.835166 26 C 9.124133 9.134324 2.510018 10.489405 10.501569 27 C 8.073753 7.529226 2.484027 9.380217 8.907348 28 C 10.313425 10.123087 3.780479 11.671389 11.503195 29 C 9.392542 8.694763 3.763652 10.680786 10.061232 30 C 10.435016 9.928205 4.269688 11.759733 11.305436 31 C 11.782752 11.147584 5.704849 13.092451 12.514351 32 H 2.751611 3.851136 4.310073 3.981719 4.821362 33 H 4.138241 4.472321 3.619747 5.461280 5.724286 34 H 2.923684 4.160082 4.698843 4.202644 5.157663 35 H 4.564351 3.834095 4.110072 5.586227 4.990213 36 H 3.375656 3.006512 5.356522 4.162624 3.855298 37 H 4.557291 4.631795 4.321657 5.525751 5.585534 38 H 3.997458 2.872342 4.913092 5.045452 4.186701 39 H 3.350802 1.082976 6.587383 3.865986 2.145374 40 H 2.151581 3.865431 8.647433 1.082440 3.409955 41 H 3.839260 2.163305 8.902041 3.399868 1.083115 42 H 3.413525 4.633205 7.090590 4.060049 5.146687 43 H 7.572860 8.317715 2.212360 8.918022 9.575060 44 H 5.568937 4.711336 8.037564 6.063936 5.265396 45 H 9.262043 9.535396 2.740324 10.627927 10.875485 46 H 7.296808 6.558429 2.673268 8.561108 7.928194 47 H 11.252781 11.158090 4.654792 12.618400 12.535915 48 H 9.717878 8.765485 4.630822 10.952274 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887870 0.000000 23 C 4.793431 8.844293 0.000000 24 C 7.843020 2.537890 9.783419 0.000000 25 C 2.091291 7.716070 5.337633 8.015743 0.000000 26 C 8.968707 3.031559 11.090655 1.400533 9.218998 27 C 7.911910 3.763487 9.721621 1.400282 7.722823 28 C 9.999169 4.411651 12.189205 2.421701 10.038011 29 C 9.059703 4.946477 10.951972 2.422021 8.678082 30 C 10.041105 5.207925 12.127720 2.794161 9.793685 31 C 11.273107 6.619129 13.399417 4.229344 10.874273 32 H 4.832730 4.221099 4.846602 5.693980 5.970467 33 H 3.238945 3.841580 6.110546 4.617486 3.884540 34 H 2.644525 4.519285 5.146422 5.957409 4.136241 35 H 6.343438 4.880628 5.735269 4.918599 6.513565 36 H 6.019891 5.791770 4.337511 6.413349 6.495729 37 H 6.910563 4.657007 5.955654 5.393437 7.551920 38 H 3.704661 5.656255 5.087346 5.588753 3.184486 39 H 4.595855 7.261599 3.369154 7.389783 4.182847 40 H 4.722244 8.516211 2.161390 9.973719 6.026517 41 H 5.584065 9.420631 2.144255 9.811977 5.308953 42 H 1.080325 6.935633 4.875544 8.213661 3.150650 43 H 7.626888 1.079885 9.814545 2.942672 8.520654 44 H 3.135550 8.553150 5.900955 8.605799 1.080411 45 H 9.184385 2.744555 11.344308 2.162202 9.659445 46 H 7.222115 4.025520 8.807349 2.146584 6.913872 47 H 10.899313 5.074800 13.184723 3.404352 11.000561 48 H 9.327077 5.884770 11.093228 3.404991 8.707519 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149357 8.073741 7.527825 8.391052 33 H 5.757613 4.828400 6.832267 6.067003 6.965602 34 H 7.023571 6.362676 8.230847 7.672771 8.517508 35 H 6.212399 4.762328 7.163770 5.942895 7.048840 36 H 7.669817 6.423094 8.738890 7.661776 8.736553 37 H 6.492474 5.654673 7.606923 6.901297 7.786394 38 H 6.948238 5.177897 7.789924 6.254255 7.489527 39 H 8.782821 6.971205 9.663831 8.044077 9.336603 40 H 11.151028 10.207423 12.381744 11.535249 12.558784 41 H 11.193721 9.449257 12.122587 10.524519 11.819421 42 H 9.271014 8.448560 10.383662 9.653965 10.558293 43 H 2.929455 4.299332 4.257881 5.300030 5.282872 44 H 9.812810 8.162338 10.524543 8.998495 10.153346 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279993 3.311361 0.000000 34 H 9.881816 2.593473 1.778240 0.000000 35 H 8.298185 3.058454 4.283876 4.731155 0.000000 36 H 10.024255 2.492570 4.743947 4.530548 1.775879 37 H 9.105290 2.474347 4.898131 4.856637 1.774418 38 H 8.656545 4.034874 2.572730 3.479124 3.481583 39 H 10.487011 4.307075 4.508515 4.617231 3.520228 40 H 13.918216 4.511745 6.141409 4.678050 6.461723 41 H 12.964777 5.797372 6.571425 6.157468 5.546186 42 H 11.838533 4.756459 3.632030 2.540593 6.742334 43 H 6.622784 5.156423 4.671929 5.293527 5.938731 44 H 11.138764 6.907507 4.774813 5.187908 7.120421 45 H 4.583627 6.828189 6.012238 7.076436 6.644654 46 H 4.597344 5.589879 4.283422 5.827712 3.960789 47 H 2.675813 8.947570 7.746816 9.088855 8.163836 48 H 2.675813 8.060004 6.517774 8.175837 6.188214 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815738 0.000000 39 H 3.152691 4.691578 2.393514 0.000000 40 H 4.970404 6.179284 6.022931 4.948348 0.000000 41 H 4.520312 6.286935 4.733637 2.493933 4.298068 42 H 6.245952 7.042935 4.522042 5.253988 4.318955 43 H 6.830347 5.623618 6.644741 8.319426 9.355966 44 H 7.183456 8.308057 3.708328 4.557432 6.825450 45 H 7.949704 6.655120 7.500160 9.294534 11.201784 46 H 5.631649 5.100274 4.219340 5.944354 9.440620 47 H 9.706803 8.492863 8.836183 10.724666 13.291495 48 H 7.932213 7.349027 6.309669 8.009344 11.864021 41 42 43 44 45 41 H 0.000000 42 H 6.041822 0.000000 43 H 10.463834 7.606687 0.000000 44 H 5.539534 4.166574 9.360718 0.000000 45 H 11.637231 9.364793 2.295258 10.334986 0.000000 46 H 8.426133 7.828020 4.765975 7.323306 4.294927 47 H 13.175603 11.237203 4.714647 11.497351 2.454826 48 H 10.460088 10.014910 6.315960 8.904723 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234853352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8813686463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3168 641. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2306 1758. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000501 -0.000003565 -0.000002446 2 9 0.000000340 -0.000002242 -0.000000371 3 9 -0.000000441 0.000002028 0.000000434 4 8 -0.000000434 0.000001959 0.000000562 5 7 -0.000000087 -0.000001126 0.000003070 6 7 -0.000000057 -0.000000606 -0.000001485 7 7 0.000000301 0.000000466 0.000003889 8 7 0.000000054 -0.000001102 0.000005477 9 7 -0.000000541 0.000001884 -0.000000532 10 6 -0.000000093 0.000000207 0.000000428 11 6 0.000000120 -0.000000378 -0.000001776 12 6 0.000000260 -0.000001310 0.000001274 13 6 -0.000000141 0.000000752 0.000000103 14 6 -0.000000268 0.000001056 -0.000003161 15 6 0.000000259 -0.000001093 -0.000001745 16 6 0.000000281 -0.000000572 0.000000097 17 6 -0.000000431 0.000002492 0.000000578 18 6 0.000000177 -0.000001425 -0.000001754 19 6 -0.000000170 -0.000000141 -0.000000123 20 6 -0.000000488 0.000002835 0.000000674 21 6 0.000000664 -0.000001341 0.000004398 22 6 0.000000618 -0.000003246 -0.000002100 23 6 -0.000000071 0.000001549 0.000000512 24 6 0.000000175 -0.000000889 -0.000001541 25 6 0.000000095 0.000000620 0.000005989 26 6 0.000000344 -0.000001711 -0.000002119 27 6 -0.000000215 0.000000970 -0.000000944 28 6 -0.000000057 -0.000001148 -0.000001741 29 6 -0.000000204 0.000001532 -0.000000411 30 6 -0.000000117 0.000000685 -0.000001189 31 6 -0.000000045 0.000001394 -0.000000774 32 1 0.000000251 -0.000001444 -0.000002110 33 1 0.000000271 -0.000001434 0.000001592 34 1 0.000000435 -0.000002554 0.000001059 35 1 -0.000000460 0.000002161 -0.000002657 36 1 -0.000000377 0.000001726 -0.000003055 37 1 -0.000000220 0.000000693 -0.000004455 38 1 -0.000000195 0.000001788 0.000001940 39 1 -0.000000545 0.000003401 0.000000821 40 1 0.000000243 -0.000001180 -0.000000162 41 1 -0.000000739 0.000004230 0.000000953 42 1 0.000000470 -0.000002800 0.000003753 43 1 0.000000748 -0.000004365 -0.000002338 44 1 -0.000000173 0.000001597 0.000006557 45 1 0.000000469 -0.000003069 -0.000002544 46 1 -0.000000290 0.000001620 -0.000000466 47 1 0.000000298 -0.000001814 -0.000002117 48 1 -0.000000519 0.000002912 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006557 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000085 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 1.39D-10 DEPred=-2.70D-11 R=-5.16D+00 Trust test=-5.16D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.43394155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987526D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75744 0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35575 -0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 -0.00000 0.00000 -0.00000 -0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 0.00000 0.00000 -0.00000 -0.00000 1.97338 D14 -2.22345 -0.00000 0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01600 0.00000 0.00000 0.00001 0.00001 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01437 -0.00000 0.00000 -0.00001 -0.00001 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 -0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99200 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 -0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22534 D36 1.17484 0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93666 0.00000 0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 0.00000 0.00000 -0.00001 -0.00001 0.06358 D50 1.14876 -0.00000 0.00000 -0.00001 -0.00001 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00001 -1.99929 D52 -0.96993 -0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16521 -0.00000 0.00000 -0.00001 -0.00001 2.16520 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 -0.00000 0.00000 -0.00001 -0.00001 1.92998 D64 -1.22228 -0.00000 0.00000 -0.00001 -0.00001 -1.22229 D65 -2.17097 0.00000 0.00000 -0.00000 -0.00000 -2.17097 D66 0.95996 -0.00000 0.00000 -0.00001 -0.00001 0.95995 D67 -0.10476 -0.00000 0.00000 -0.00001 -0.00001 -0.10477 D68 3.02616 -0.00000 0.00000 -0.00001 -0.00001 3.02615 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D90 0.21692 -0.00000 0.00000 -0.00003 -0.00003 0.21689 D91 0.22997 -0.00000 0.00000 -0.00004 -0.00004 0.22993 D92 -2.91000 -0.00000 0.00000 -0.00003 -0.00003 -2.91004 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.504037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701241 2.596201 2 9 0 -3.549686 -0.999982 1.766482 3 9 0 -6.991849 -0.956896 -1.399034 4 8 0 -0.814831 0.236542 -1.265599 5 7 0 -2.119260 2.019134 0.700706 6 7 0 1.555793 -1.052665 0.249854 7 7 0 -1.848981 2.725775 -0.421558 8 7 0 -3.658845 3.572142 0.623494 9 7 0 8.633216 0.990193 -1.670517 10 6 0 -1.514162 -0.222346 -0.134555 11 6 0 -0.878704 -1.580821 0.288846 12 6 0 -1.367249 0.817530 1.004071 13 6 0 -2.998764 -0.433024 -0.467694 14 6 0 -0.818952 -2.561837 -0.886522 15 6 0 0.489519 -1.408353 0.897826 16 6 0 -3.943041 -0.806176 0.487311 17 6 0 -3.470914 -0.247416 -1.767011 18 6 0 2.659050 -0.984240 1.074820 19 6 0 -5.286131 -0.988504 0.208114 20 6 0 -4.810067 -0.419729 -2.100286 21 6 0 -3.203870 2.529754 1.300525 22 6 0 2.417616 -1.300324 2.383225 23 6 0 -5.695386 -0.787370 -1.100687 24 6 0 3.954106 -0.573982 0.498414 25 6 0 -2.799325 3.644590 -0.421967 26 6 0 5.152287 -0.726563 1.207340 27 6 0 3.990558 -0.017056 -0.785834 28 6 0 6.357727 -0.323896 0.655577 29 6 0 5.190599 0.387111 -1.349171 30 6 0 6.379802 0.236061 -0.627272 31 6 0 7.626008 0.652844 -1.204347 32 1 0 -1.530178 -1.997610 1.061713 33 1 0 -0.313107 1.081636 1.107616 34 1 0 -1.735301 0.429380 1.952642 35 1 0 -0.160350 -2.178861 -1.666813 36 1 0 -1.815113 -2.714646 -1.308430 37 1 0 -0.436380 -3.527044 -0.546650 38 1 0 -1.012758 1.183339 -1.366056 39 1 0 -2.758119 0.033472 -2.532428 40 1 0 -5.983029 -1.275035 0.985231 41 1 0 -5.163967 -0.273210 -3.113412 42 1 0 -3.613232 2.120637 2.212746 43 1 0 3.102532 -1.307143 3.218088 44 1 0 -2.866941 4.390557 -1.200587 45 1 0 5.152788 -1.174153 2.194903 46 1 0 3.064284 0.097087 -1.336172 47 1 0 7.280723 -0.446825 1.210500 48 1 0 5.210267 0.819979 -2.342870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755396 4.676627 0.000000 4 O 4.599862 4.266374 6.292667 0.000000 5 N 5.073731 3.506716 6.083402 2.957283 0.000000 6 N 2.560113 5.326241 8.705755 3.094916 4.810948 7 N 5.960612 4.643402 6.400516 2.824563 1.353465 8 N 7.159242 4.714091 5.975928 4.773187 2.188177 9 N 9.348028 12.813932 15.748255 9.486703 11.058804 10 C 3.851052 2.891716 5.669526 1.406735 2.467394 11 C 2.834481 3.107238 6.372500 2.392319 3.829919 12 C 3.663053 2.940689 6.368644 2.407096 1.449622 13 C 5.014809 2.369916 4.133590 2.419615 2.855129 14 C 3.920872 4.115183 6.398685 2.823941 5.019501 15 C 1.745041 4.151687 7.839021 3.014534 4.311873 16 C 5.234252 1.352246 3.588348 3.734388 3.369583 17 C 6.251325 3.613604 3.610506 2.745980 3.613010 18 C 2.534341 6.247163 9.962960 4.362995 5.656188 19 C 6.542593 2.333214 2.343800 4.864678 4.395180 20 C 7.400049 4.108181 2.353821 4.133922 4.586289 21 C 5.942882 3.577113 5.813186 4.189430 1.340483 22 C 1.715558 6.006602 10.146992 5.111222 5.867956 23 C 7.497710 3.587463 1.341107 4.989530 4.889801 24 C 3.981610 7.622098 11.115794 5.148928 6.606887 25 C 7.097812 5.188873 6.301237 4.032955 2.089256 26 C 4.705624 8.724204 12.422813 6.530658 7.789154 27 C 4.968943 8.020957 11.039592 4.835933 6.609519 28 C 6.079611 9.992398 13.521586 7.446515 8.794949 29 C 6.287203 9.382106 12.256463 6.007899 7.765277 30 C 6.759436 10.288469 13.446926 7.222894 8.785040 31 C 8.190471 11.681344 14.707512 8.451320 10.023283 32 H 2.775272 2.360164 6.080149 3.304472 4.075729 33 H 3.334479 3.904187 7.419198 2.568669 2.075251 34 H 3.346086 2.317266 6.386453 3.352839 2.059632 35 H 4.387981 4.966374 6.945091 2.534460 5.202464 36 H 4.787578 3.924781 5.467768 3.116393 5.151485 37 H 3.827544 4.629179 7.092700 3.850285 5.928581 38 H 5.212903 4.584287 6.350687 0.972467 2.488856 39 H 6.458471 4.491685 4.493316 2.328617 3.847616 40 H 6.949005 2.570441 2.608380 5.836212 5.085392 41 H 8.352869 5.191095 2.597628 4.752815 5.391899 42 H 5.822977 3.153007 5.825051 4.845591 2.128032 43 H 2.452441 6.815681 11.105720 6.150784 6.683445 44 H 8.043856 6.190925 6.756441 4.633705 3.130110 45 H 4.439282 8.714754 12.667115 7.041137 8.081608 46 H 4.898210 7.387464 10.111411 3.882262 5.891711 47 H 6.780240 10.858769 14.518132 8.493295 9.731419 48 H 7.108253 9.845599 12.366881 6.148391 8.026412 6 7 8 9 10 6 N 0.000000 7 N 5.130291 0.000000 8 N 6.980035 2.254789 0.000000 9 N 7.612556 10.698066 12.768074 0.000000 10 C 3.203407 2.980921 4.424075 10.334346 0.000000 11 C 2.491434 4.471340 5.864656 10.046186 1.558374 12 C 3.551146 2.430202 3.603351 10.353382 1.548997 13 C 4.652184 3.361865 4.203302 11.780293 1.536038 14 C 3.034528 5.407032 6.926098 10.127934 2.553819 15 C 1.297429 4.929540 6.487642 8.869567 2.546990 16 C 5.509475 4.205450 4.389645 12.885861 2.574302 17 C 5.475760 3.644279 4.509861 12.167619 2.548415 18 C 1.379286 6.027081 7.802571 6.864832 4.411210 19 C 6.842351 5.099642 4.860050 14.184242 3.864217 20 C 6.815272 4.634690 4.967828 13.523848 3.842662 21 C 6.049134 2.199935 1.323611 12.300973 3.533924 22 C 2.314163 6.502317 7.985045 7.766143 4.791673 23 C 7.380646 5.253402 5.111325 14.449681 4.328429 24 C 2.458217 6.738737 8.669661 5.389339 5.516000 25 C 6.440699 1.321883 1.355364 11.802868 4.085027 26 C 3.736027 7.974315 9.821191 4.831788 6.818831 27 C 2.841341 6.461892 8.566325 4.832337 5.546914 28 C 4.873837 8.821041 10.747644 3.509329 7.912095 29 C 4.223938 7.475661 9.609812 3.509784 6.841093 30 C 5.069638 8.599644 10.652149 2.595178 7.922599 31 C 6.470778 9.730633 11.798780 1.159995 9.244085 32 H 3.327950 4.961057 5.978745 10.940138 2.140765 33 H 2.963744 2.720382 4.198923 9.368195 2.164692 34 H 3.990895 3.305023 3.917091 10.997633 2.197735 35 H 2.808393 5.334565 7.110485 9.347177 2.829942 36 H 4.068591 5.512338 6.830474 11.091642 2.771302 37 H 3.275015 6.411618 7.883651 10.194414 3.500353 38 H 3.769394 1.992600 4.082458 9.652710 1.934929 39 H 5.246962 3.539887 4.826316 11.463887 2.713423 40 H 7.577866 5.922489 5.387745 15.027271 4.725764 41 H 7.554752 5.218153 5.569254 13.929838 4.711396 42 H 6.375077 3.227744 2.152828 12.897020 3.924982 43 H 3.356721 7.350437 8.732442 7.730762 5.807827 44 H 7.161914 2.101101 2.150392 12.001538 4.923952 45 H 4.091009 8.430900 10.131215 5.633759 7.126046 46 H 2.472439 5.646830 7.817720 5.649994 4.744268 47 H 5.836499 9.802067 11.669225 3.492065 8.899976 48 H 4.856356 7.560191 9.748583 3.492508 7.154092 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528204 0.000000 14 C 1.532141 3.910894 3.075524 0.000000 15 C 1.507526 2.900591 3.870921 2.495300 0.000000 16 C 3.166958 3.088393 1.393893 3.837929 4.492074 17 C 3.567081 3.638462 1.394848 3.628321 4.912653 18 C 3.672788 4.411628 5.890166 4.293271 2.217671 19 C 4.447782 4.387818 2.448943 4.860997 5.831818 20 C 4.744650 4.798004 2.438514 4.689441 6.168603 21 C 4.829773 2.528393 3.456402 6.032852 5.414053 22 C 3.915460 4.551106 6.182000 4.770538 2.436317 23 C 5.075509 5.073311 2.792492 5.193670 6.529374 24 C 4.941022 5.523478 7.021086 5.352728 3.585955 25 C 5.612393 3.475154 4.082745 6.531266 6.171757 26 C 6.160053 6.702976 8.326557 6.588489 4.722504 27 C 5.225899 5.710200 7.008914 5.442190 4.126463 28 C 7.353930 7.816620 9.424307 7.674058 5.972486 29 C 6.587283 6.980571 8.277397 6.710070 5.511156 30 C 7.538318 7.938273 9.403757 7.727710 6.302813 31 C 8.919025 9.261905 10.705491 9.041710 7.719918 32 H 1.093368 2.820439 2.635102 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184180 2.624550 34 H 2.746431 1.088995 2.863233 4.224681 3.072413 35 H 2.167554 4.191489 3.541529 1.090542 2.755610 36 H 2.171109 4.245528 2.704379 1.092563 3.447506 37 H 2.163676 4.706015 4.018085 1.092474 2.726289 38 H 3.224477 2.424248 2.713651 3.780722 3.754846 39 H 3.754694 3.880217 2.130412 3.633869 4.938891 40 H 5.160677 5.067998 3.424296 5.641543 6.474510 41 H 5.625717 5.706001 3.422495 5.392218 7.024278 42 H 4.987968 2.864162 3.752801 6.272083 5.569142 43 H 4.950313 5.421719 7.181566 5.813787 3.495954 44 H 6.467522 4.458264 4.880721 7.254563 7.021148 45 H 6.338559 6.920676 8.607352 6.861671 4.845961 46 H 4.582926 5.063028 6.147830 4.727746 3.726461 47 H 8.289249 8.742346 10.415584 8.629920 6.866058 48 H 7.054456 7.380090 8.513195 7.064638 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630572 6.796718 0.000000 19 C 1.383866 2.783045 7.992315 0.000000 20 C 2.756217 1.390718 8.135582 2.424634 0.000000 21 C 3.512281 4.146536 6.839073 4.231703 4.779627 22 C 6.655571 7.280650 1.367525 8.010996 8.550832 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900568 7.769796 1.475712 9.254085 9.142635 25 C 4.684463 4.172276 7.311655 5.295920 4.835135 26 C 9.124132 9.134328 2.510018 10.489406 10.501574 27 C 8.073761 7.529233 2.484028 9.380224 8.907353 28 C 10.313425 10.123090 3.780480 11.671390 11.503199 29 C 9.392550 8.694770 3.763652 10.680792 10.061237 30 C 10.435020 9.928210 4.269689 11.759737 11.305442 31 C 11.782756 11.147588 5.704850 13.092455 12.514355 32 H 2.751611 3.851145 4.310072 3.981722 4.821371 33 H 4.138240 4.472315 3.619757 5.461277 5.724280 34 H 2.923681 4.160075 4.698853 4.202638 5.157654 35 H 4.564348 3.834104 4.110072 5.586227 4.990222 36 H 3.375651 3.006525 5.356522 4.162623 3.855312 37 H 4.557288 4.631808 4.321656 5.525752 5.585547 38 H 3.997462 2.872343 4.913090 5.045456 4.186703 39 H 3.350802 1.082976 6.587389 3.865986 2.145374 40 H 2.151581 3.865431 8.647434 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413522 4.633184 7.090604 4.060037 5.146661 43 H 7.572860 8.317717 2.212361 8.918023 9.575063 44 H 5.568934 4.711307 8.037568 6.063928 5.265363 45 H 9.262040 9.535399 2.740325 10.627927 10.875491 46 H 7.296820 6.558438 2.673269 8.561118 7.928201 47 H 11.252779 11.158093 4.654791 12.618400 12.535919 48 H 9.717889 8.765492 4.630823 10.952283 10.099645 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793410 8.844295 0.000000 24 C 7.843034 2.537891 9.783423 0.000000 25 C 2.091290 7.716071 5.337612 8.015753 0.000000 26 C 8.968703 3.031557 11.090658 1.400534 9.218989 27 C 7.911949 3.763491 9.721627 1.400282 7.722860 28 C 9.999170 4.411650 12.189208 2.421701 10.038007 29 C 9.059741 4.946480 10.951978 2.422021 8.678120 30 C 10.041125 5.207926 12.127724 2.794162 9.793702 31 C 11.273128 6.619131 13.399421 4.229345 10.874292 32 H 4.832732 4.221099 4.846608 5.693979 5.970466 33 H 3.238945 3.841583 6.110541 4.617500 3.884539 34 H 2.644526 4.519292 5.146413 5.957422 4.136241 35 H 6.343434 4.880630 5.735274 4.918597 6.513556 36 H 6.019885 5.791772 4.337518 6.413347 6.495720 37 H 6.910561 4.657010 5.955662 5.393432 7.551914 38 H 3.704654 5.656250 5.087349 5.588754 3.184476 39 H 4.595829 7.261603 3.369154 7.389788 4.182812 40 H 4.722240 8.516211 2.161390 9.973721 6.026515 41 H 5.584033 9.420636 2.144255 9.811983 5.308914 42 H 1.080325 6.935644 4.875522 8.213679 3.150649 43 H 7.626894 1.079885 9.814547 2.942674 8.520656 44 H 3.135550 8.553150 5.900933 8.605809 1.080411 45 H 9.184365 2.744550 11.344311 2.162202 9.659420 46 H 7.222173 4.025526 8.807356 2.146585 6.913932 47 H 10.899303 5.074797 13.184725 3.404352 11.000545 48 H 9.327130 5.884774 11.093235 3.404991 8.707575 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803830 6.149354 8.073741 7.527822 8.391051 33 H 5.757609 4.828438 6.832268 6.067038 6.965620 34 H 7.023571 6.362706 8.230851 7.672799 8.517525 35 H 6.212410 4.762306 7.163777 5.942875 7.048835 36 H 7.669827 6.423077 8.738897 7.661760 8.736548 37 H 6.492487 5.654645 7.606931 6.901272 7.786386 38 H 6.948228 5.177913 7.789917 6.254271 7.489531 39 H 8.782826 6.971211 9.663836 8.044083 9.336608 40 H 11.151028 10.207430 12.381744 11.535256 12.558788 41 H 11.193727 9.449263 12.122594 10.524525 11.819427 42 H 9.271015 8.448600 10.383667 9.654005 10.558317 43 H 2.929450 4.299338 4.257879 5.300036 5.282876 44 H 9.812800 8.162375 10.524538 8.998534 10.153363 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280011 3.311362 0.000000 34 H 9.881833 2.593475 1.778241 0.000000 35 H 8.298180 3.058453 4.283880 4.731157 0.000000 36 H 10.024250 2.492571 4.743949 4.530548 1.775879 37 H 9.105280 2.474348 4.898135 4.856640 1.774418 38 H 8.656549 4.034876 2.572724 3.479120 3.481586 39 H 10.487016 4.307085 4.508508 4.617223 3.520242 40 H 13.918220 4.511745 6.141407 4.678045 6.461720 41 H 12.964782 5.797383 6.571418 6.157458 5.546201 42 H 11.838558 4.756464 3.632032 2.540596 6.742333 43 H 6.622788 5.156423 4.671931 5.293533 5.938733 44 H 11.138783 6.907504 4.774812 5.187907 7.120411 45 H 4.583627 6.828194 6.012220 7.076424 6.644677 46 H 4.597344 5.589873 4.283481 5.827755 3.960747 47 H 2.675814 8.947572 7.746808 9.088851 8.163850 48 H 2.675812 8.059999 6.517820 8.175874 6.188183 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980123 4.815740 0.000000 39 H 3.152710 4.691595 2.393512 0.000000 40 H 4.970400 6.179281 6.022935 4.948349 0.000000 41 H 4.520331 6.286954 4.733638 2.493933 4.298068 42 H 6.245949 7.042937 4.522037 5.253965 4.318949 43 H 6.830349 5.623621 6.644734 8.319429 9.355965 44 H 7.183444 8.308049 3.708318 4.557393 6.825447 45 H 7.949724 6.655149 7.500144 9.294539 11.201781 46 H 5.631618 5.100228 4.219372 5.944362 9.440629 47 H 9.706815 8.492880 8.836170 10.724670 13.291493 48 H 7.932188 7.348989 6.309694 8.009351 11.864030 41 42 43 44 45 41 H 0.000000 42 H 6.041792 0.000000 43 H 10.463838 7.606699 0.000000 44 H 5.539490 4.166573 9.360720 0.000000 45 H 11.637240 9.364778 2.295244 10.334960 0.000000 46 H 8.426139 7.828077 4.765985 7.323366 4.294927 47 H 13.175609 11.237198 4.714641 11.497334 2.454825 48 H 10.460092 10.014963 6.315968 8.904781 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833778 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9236308728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815141668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 855. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2565 208. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000633 -0.000003375 -0.000002220 2 9 0.000000405 -0.000002260 -0.000000407 3 9 -0.000000293 0.000001981 0.000000480 4 8 -0.000000203 0.000001430 0.000000615 5 7 0.000000410 -0.000000780 0.000003627 6 7 0.000000244 -0.000000187 -0.000001816 7 7 -0.000000214 0.000000646 0.000004156 8 7 0.000000489 -0.000000536 0.000005739 9 7 -0.000000035 0.000002027 -0.000000663 10 6 0.000000075 0.000000132 -0.000000075 11 6 -0.000000068 -0.000000408 -0.000001808 12 6 0.000000276 -0.000001352 0.000001707 13 6 -0.000000107 0.000000605 0.000000332 14 6 -0.000000281 0.000001239 -0.000002997 15 6 -0.000000079 -0.000001423 -0.000001794 16 6 0.000000005 -0.000000566 -0.000000123 17 6 -0.000000358 0.000002309 0.000000633 18 6 0.000000363 -0.000001589 -0.000001666 19 6 0.000000171 -0.000000157 0.000000167 20 6 -0.000000464 0.000002896 0.000000643 21 6 0.000000148 -0.000001803 0.000003983 22 6 0.000000459 -0.000003259 -0.000002305 23 6 -0.000000411 0.000001607 0.000000316 24 6 -0.000000036 -0.000000743 -0.000001602 25 6 -0.000000184 0.000000722 0.000005408 26 6 0.000000205 -0.000001847 -0.000001983 27 6 -0.000000124 0.000000871 -0.000000717 28 6 0.000000373 -0.000000985 -0.000001997 29 6 -0.000000227 0.000001694 -0.000000570 30 6 0.000000060 0.000000629 -0.000001010 31 6 -0.000000897 0.000001137 -0.000000556 32 1 0.000000168 -0.000001339 -0.000002213 33 1 0.000000323 -0.000001508 0.000001635 34 1 0.000000493 -0.000002548 0.000001121 35 1 -0.000000411 0.000002185 -0.000002775 36 1 -0.000000367 0.000001759 -0.000003043 37 1 -0.000000213 0.000000693 -0.000004413 38 1 -0.000000329 0.000001756 0.000001896 39 1 -0.000000577 0.000003359 0.000000773 40 1 0.000000166 -0.000001147 -0.000000196 41 1 -0.000000702 0.000004189 0.000000936 42 1 0.000000666 -0.000002894 0.000003734 43 1 0.000000675 -0.000004383 -0.000002332 44 1 -0.000000105 0.000001608 0.000006609 45 1 0.000000492 -0.000003145 -0.000002668 46 1 -0.000000304 0.000001716 -0.000000436 47 1 0.000000224 -0.000001909 -0.000002192 48 1 -0.000000534 0.000002953 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006609 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000113 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 1.36D-11 DEPred=-1.50D-11 R=-9.07D-01 Trust test=-9.07D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.04568167D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21447 0.78553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 -0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 -0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00001 0.00000 -0.00000 -2.84318 D6 -0.75743 -0.00000 -0.00001 0.00000 -0.00000 -0.75743 D7 1.35576 0.00000 -0.00000 0.00000 -0.00000 1.35575 D8 3.03744 0.00000 0.00000 -0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 -0.00000 0.00000 0.00982 D10 -1.02794 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 -0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 D14 -2.22345 0.00000 -0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 -0.00000 -0.00000 0.00000 0.00000 -0.16032 D16 -0.01599 -0.00000 -0.00000 0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92119 D31 1.25050 0.00000 0.00000 0.00000 0.00000 1.25050 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99200 D34 -0.82031 -0.00000 0.00000 0.00000 0.00000 -0.82031 D35 1.22534 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 -0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 -0.00000 0.00000 -0.00000 0.00000 -3.07155 D49 0.06358 -0.00000 0.00001 -0.00000 0.00001 0.06359 D50 1.14876 0.00000 0.00000 -0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00001 -0.00000 0.00001 -1.99928 D52 -0.96994 0.00000 0.00001 -0.00000 0.00000 -0.96993 D53 2.16520 0.00000 0.00001 -0.00000 0.00001 2.16521 D54 1.11856 0.00000 -0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 0.00000 0.00000 -1.03102 D63 1.92998 0.00000 0.00000 0.00000 0.00001 1.92999 D64 -1.22229 0.00000 0.00001 -0.00000 0.00001 -1.22228 D65 -2.17097 0.00000 0.00000 0.00000 0.00001 -2.17096 D66 0.95995 0.00000 0.00001 0.00000 0.00001 0.95995 D67 -0.10477 0.00000 0.00000 0.00000 0.00001 -0.10476 D68 3.02615 0.00000 0.00001 -0.00000 0.00001 3.02616 D69 -0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 -0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 -0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92633 0.00000 0.00003 0.00000 0.00003 -2.92630 D90 0.21689 0.00000 0.00002 0.00000 0.00003 0.21692 D91 0.22993 0.00000 0.00003 0.00000 0.00003 0.22996 D92 -2.91004 0.00000 0.00003 0.00000 0.00003 -2.91001 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.269360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701246 2.596201 2 9 0 -3.549686 -0.999963 1.766488 3 9 0 -6.991850 -0.956903 -1.399027 4 8 0 -0.814831 0.236533 -1.265606 5 7 0 -2.119252 2.019136 0.700697 6 7 0 1.555790 -1.052665 0.249854 7 7 0 -1.848978 2.725773 -0.421570 8 7 0 -3.658833 3.572149 0.623487 9 7 0 8.633212 0.990208 -1.670507 10 6 0 -1.514161 -0.222348 -0.134558 11 6 0 -0.878706 -1.580823 0.288848 12 6 0 -1.367243 0.817532 1.004063 13 6 0 -2.998765 -0.433026 -0.467694 14 6 0 -0.818955 -2.561843 -0.886517 15 6 0 0.489517 -1.408355 0.897827 16 6 0 -3.943042 -0.806168 0.487315 17 6 0 -3.470915 -0.247430 -1.767012 18 6 0 2.659048 -0.984242 1.074821 19 6 0 -5.286131 -0.988497 0.208120 20 6 0 -4.810068 -0.419744 -2.100285 21 6 0 -3.203858 2.529762 1.300519 22 6 0 2.417615 -1.300329 2.383225 23 6 0 -5.695387 -0.787375 -1.100683 24 6 0 3.954104 -0.573981 0.498416 25 6 0 -2.799318 3.644592 -0.421978 26 6 0 5.152288 -0.726592 1.207329 27 6 0 3.990551 -0.017021 -0.785818 28 6 0 6.357727 -0.323922 0.655567 29 6 0 5.190591 0.387150 -1.349153 30 6 0 6.379798 0.236070 -0.627267 31 6 0 7.626003 0.652856 -1.204340 32 1 0 -1.530181 -1.997607 1.061716 33 1 0 -0.313101 1.081635 1.107605 34 1 0 -1.735293 0.429387 1.952637 35 1 0 -0.160352 -2.178871 -1.666809 36 1 0 -1.815117 -2.714651 -1.308425 37 1 0 -0.436386 -3.527050 -0.546641 38 1 0 -1.012760 1.183329 -1.366068 39 1 0 -2.758119 0.033450 -2.532432 40 1 0 -5.983029 -1.275020 0.985240 41 1 0 -5.163968 -0.273235 -3.113413 42 1 0 -3.613217 2.120649 2.212744 43 1 0 3.102532 -1.307148 3.218087 44 1 0 -2.866935 4.390556 -1.200600 45 1 0 5.152792 -1.174210 2.194879 46 1 0 3.064273 0.097145 -1.336146 47 1 0 7.280727 -0.446874 1.210480 48 1 0 5.210256 0.820044 -2.342841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599866 4.266373 6.292667 0.000000 5 N 5.073735 3.506709 6.083409 2.957285 0.000000 6 N 2.560113 5.326240 8.705753 3.094914 4.810942 7 N 5.960619 4.643395 6.400520 2.824566 1.353465 8 N 7.159245 4.714083 5.975942 4.773191 2.188177 9 N 9.348027 12.813926 15.748254 9.486701 11.058788 10 C 3.851055 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107241 6.372498 2.392318 3.829919 12 C 3.663057 2.940686 6.368647 2.407097 1.449622 13 C 5.014809 2.369916 4.133590 2.419615 2.855132 14 C 3.920869 4.115191 6.398682 2.823939 5.019502 15 C 1.745042 4.151688 7.839018 3.014535 4.311871 16 C 5.234252 1.352246 3.588348 3.734388 3.369582 17 C 6.251324 3.613604 3.610506 2.745980 3.613018 18 C 2.534341 6.247162 9.962957 4.362995 5.656183 19 C 6.542592 2.333214 2.343800 4.864678 4.395181 20 C 7.400047 4.108181 2.353821 4.133922 4.586298 21 C 5.942884 3.577105 5.813197 4.189433 1.340483 22 C 1.715558 6.006601 10.146990 5.111225 5.867957 23 C 7.497708 3.587464 1.341106 4.989530 4.889807 24 C 3.981609 7.622094 11.115792 5.148927 6.606878 25 C 7.097818 5.188865 6.301246 4.032959 2.089257 26 C 4.705624 8.724204 12.422811 6.530661 7.789159 27 C 4.968941 8.020948 11.039590 4.835926 6.609490 28 C 6.079611 9.992398 13.521584 7.446517 8.794950 29 C 6.287201 9.382097 12.256461 6.007892 7.765248 30 C 6.759435 10.288463 13.446924 7.222892 8.785025 31 C 8.190470 11.681338 14.707511 8.451317 10.023268 32 H 2.775272 2.360169 6.080144 3.304472 4.075729 33 H 3.334487 3.904185 7.419201 2.568669 2.075251 34 H 3.346088 2.317264 6.386458 3.352839 2.059632 35 H 4.387979 4.966381 6.945091 2.534459 5.202465 36 H 4.787576 3.924790 5.467766 3.116391 5.151487 37 H 3.827539 4.629187 7.092696 3.850284 5.928581 38 H 5.212910 4.584285 6.350685 0.972467 2.488859 39 H 6.458470 4.491685 4.493316 2.328618 3.847626 40 H 6.949004 2.570441 2.608380 5.836212 5.085391 41 H 8.352867 5.191095 2.597629 4.752814 5.391910 42 H 5.822977 3.152998 5.825064 4.845593 2.128032 43 H 2.452441 6.815680 11.105718 6.150787 6.683446 44 H 8.043863 6.190917 6.756450 4.633709 3.130110 45 H 4.439283 8.714757 12.667112 7.041142 8.081626 46 H 4.898208 7.387451 10.111409 3.882249 5.891665 47 H 6.780241 10.858770 14.518131 8.493298 9.731428 48 H 7.108251 9.845587 12.366880 6.148381 8.026371 6 7 8 9 10 6 N 0.000000 7 N 5.130287 0.000000 8 N 6.980029 2.254789 0.000000 9 N 7.612557 10.698052 12.768054 0.000000 10 C 3.203404 2.980922 4.424077 10.334341 0.000000 11 C 2.491434 4.471340 5.864657 10.046186 1.558374 12 C 3.551139 2.430203 3.603351 10.353369 1.548998 13 C 4.652182 3.361866 4.203307 11.780290 1.536037 14 C 3.034530 5.407033 6.926102 10.127940 2.553819 15 C 1.297429 4.929542 6.487642 8.869567 2.546990 16 C 5.509474 4.205447 4.389645 12.885857 2.574302 17 C 5.475757 3.644287 4.509877 12.167618 2.548415 18 C 1.379286 6.027080 7.802566 6.864831 4.411208 19 C 6.842350 5.099641 4.860054 14.184239 3.864217 20 C 6.815270 4.634697 4.967846 13.523848 3.842662 21 C 6.049126 2.199935 1.323611 12.300953 3.533926 22 C 2.314163 6.502322 7.985045 7.766142 4.791674 23 C 7.380643 5.253405 5.111337 14.449680 4.328429 24 C 2.458217 6.738732 8.669651 5.389338 5.515997 25 C 6.440694 1.321883 1.355364 11.802852 4.085029 26 C 3.736025 7.974325 9.821197 4.831787 6.818832 27 C 2.841344 6.461864 8.566292 4.832337 5.546905 28 C 4.873835 8.821047 10.747645 3.509329 7.912095 29 C 4.223940 7.475633 9.609778 3.509784 6.841084 30 C 5.069638 8.599632 10.652132 2.595178 7.922594 31 C 6.470778 9.730621 11.798761 1.159995 9.244080 32 H 3.327950 4.961057 5.978745 10.940139 2.140765 33 H 2.963735 2.720383 4.198923 9.368179 2.164691 34 H 3.990886 3.305023 3.917091 10.997618 2.197736 35 H 2.808395 5.334567 7.110489 9.347183 2.829942 36 H 4.068593 5.512338 6.830479 11.091648 2.771302 37 H 3.275019 6.411619 7.883654 10.194425 3.500353 38 H 3.769393 1.992604 4.082462 9.652707 1.934929 39 H 5.246959 3.539898 4.826335 11.463888 2.713423 40 H 7.577865 5.922486 5.387746 15.027267 4.725764 41 H 7.554749 5.218163 5.569276 13.929840 4.711396 42 H 6.375068 3.227743 2.152829 12.896998 3.924983 43 H 3.356721 7.350442 8.732442 7.730758 5.807829 44 H 7.161911 2.101101 2.150392 12.001523 4.923954 45 H 4.091005 8.430923 10.131236 5.633759 7.126050 46 H 2.472444 5.646783 7.817670 5.649995 4.744254 47 H 5.836496 9.802081 11.669237 3.492063 8.899978 48 H 4.856359 7.560149 9.748534 3.492509 7.154081 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837933 4.492074 17 C 3.567077 3.638466 1.394848 3.628315 4.912651 18 C 3.672788 4.411623 5.890164 4.293271 2.217671 19 C 4.447782 4.387819 2.448943 4.860999 5.831817 20 C 4.744646 4.798008 2.438514 4.689436 6.168601 21 C 4.829773 2.528393 3.456407 6.032854 5.414050 22 C 3.915460 4.551106 6.182000 4.770536 2.436317 23 C 5.075506 5.073314 2.792492 5.193668 6.529372 24 C 4.941022 5.523470 7.021083 5.352731 3.585955 25 C 5.612395 3.475155 4.082748 6.531268 6.171758 26 C 6.160050 6.702979 8.326557 6.588481 4.722503 27 C 5.225902 5.710176 7.008908 5.442206 4.126465 28 C 7.353928 7.816619 9.424307 7.674053 5.972485 29 C 6.587286 6.980548 8.277391 6.710085 5.511158 30 C 7.538319 7.938260 9.403754 7.727715 6.302813 31 C 8.919025 9.261892 10.705488 9.041716 7.719918 32 H 1.093368 2.820440 2.635099 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624548 34 H 2.746430 1.088995 2.863235 4.224681 3.072409 35 H 2.167554 4.191488 3.541531 1.090542 2.755610 36 H 2.171109 4.245528 2.704379 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713650 3.780720 3.754848 39 H 3.754689 3.880222 2.130412 3.633860 4.938889 40 H 5.160677 5.067999 3.424297 5.641547 6.474510 41 H 5.625712 5.706006 3.422495 5.392210 7.024275 42 H 4.987967 2.864162 3.752806 6.272085 5.569138 43 H 4.950313 5.421720 7.181566 5.813785 3.495954 44 H 6.467524 4.458264 4.880724 7.254566 7.021149 45 H 6.338554 6.920689 8.607353 6.861654 4.845957 46 H 4.582932 5.062990 6.147822 4.727774 3.726464 47 H 8.289246 8.742352 10.415585 8.629910 6.866057 48 H 7.054460 7.380058 8.513188 7.064660 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796716 0.000000 19 C 1.383866 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146548 6.839067 4.231707 4.779641 22 C 6.655571 7.280649 1.367525 8.010994 8.550830 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900566 7.769794 1.475712 9.254082 9.142634 25 C 4.684462 4.172288 7.311653 5.295921 4.835148 26 C 9.124132 9.134327 2.510018 10.489405 10.501572 27 C 8.073755 7.529230 2.484027 9.380219 8.907352 28 C 10.313424 10.123090 3.780479 11.671389 11.503198 29 C 9.392544 8.694767 3.763652 10.680788 10.061236 30 C 10.435017 9.928209 4.269689 11.759734 11.305440 31 C 11.782752 11.147587 5.704849 13.092452 12.514354 32 H 2.751610 3.851139 4.310072 3.981720 4.821365 33 H 4.138240 4.472318 3.619751 5.461278 5.724283 34 H 2.923682 4.160079 4.698845 4.202641 5.157659 35 H 4.564352 3.834101 4.110072 5.586230 4.990220 36 H 3.375656 3.006518 5.356522 4.162627 3.855305 37 H 4.557291 4.631801 4.321657 5.525753 5.585540 38 H 3.997459 2.872343 4.913093 5.045454 4.186702 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647432 1.082440 3.409956 41 H 3.839261 2.163305 8.902046 3.399868 1.083115 42 H 3.413524 4.633196 7.090594 4.060043 5.146676 43 H 7.572859 8.317717 2.212360 8.918022 9.575062 44 H 5.568932 4.711319 8.037567 6.063928 5.265376 45 H 9.262042 9.535398 2.740324 10.627927 10.875488 46 H 7.296810 6.558434 2.673269 8.561111 7.928199 47 H 11.252779 11.158093 4.654791 12.618400 12.535918 48 H 9.717881 8.765489 4.630823 10.952277 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887874 0.000000 23 C 4.793421 8.844294 0.000000 24 C 7.843023 2.537890 9.783421 0.000000 25 C 2.091290 7.716074 5.337620 8.015746 0.000000 26 C 8.968707 3.031559 11.090657 1.400533 9.218998 27 C 7.911917 3.763488 9.721624 1.400282 7.722831 28 C 9.999169 4.411651 12.189207 2.421700 10.038012 29 C 9.059709 4.946477 10.951975 2.422021 8.678089 30 C 10.041108 5.207925 12.127722 2.794161 9.793689 31 C 11.273109 6.619129 13.399420 4.229344 10.874277 32 H 4.832731 4.221099 4.846604 5.693979 5.970466 33 H 3.238945 3.841584 6.110543 4.617490 3.884539 34 H 2.644526 4.519288 5.146418 5.957411 4.136241 35 H 6.343437 4.880628 5.735274 4.918599 6.513560 36 H 6.019889 5.791770 4.337516 6.413349 6.495722 37 H 6.910562 4.657008 5.955659 5.393436 7.551916 38 H 3.704657 5.656256 5.087347 5.588754 3.184480 39 H 4.595843 7.261603 3.369154 7.389787 4.182829 40 H 4.722240 8.516210 2.161390 9.973719 6.026512 41 H 5.584050 9.420634 2.144255 9.811982 5.308932 42 H 1.080325 6.935638 4.875534 8.213665 3.150649 43 H 7.626892 1.079885 9.814546 2.942673 8.520659 44 H 3.135550 8.553154 5.900940 8.605803 1.080411 45 H 9.184383 2.744554 11.344309 2.162202 9.659444 46 H 7.222125 4.025521 8.807352 2.146585 6.913883 47 H 10.899312 5.074799 13.184724 3.404352 11.000560 48 H 9.327085 5.884771 11.093232 3.404991 8.707529 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803828 6.149356 8.073740 7.527824 8.391051 33 H 5.757613 4.828407 6.832267 6.067008 6.965605 34 H 7.023571 6.362681 8.230847 7.672775 8.517510 35 H 6.212401 4.762324 7.163772 5.942892 7.048840 36 H 7.669819 6.423091 8.738892 7.661773 8.736553 37 H 6.492477 5.654669 7.606925 6.901294 7.786394 38 H 6.948236 5.177900 7.789923 6.254259 7.489528 39 H 8.782825 6.971209 9.663835 8.044082 9.336607 40 H 11.151027 10.207424 12.381743 11.535250 12.558784 41 H 11.193725 9.449263 12.122592 10.524525 11.819427 42 H 9.271015 8.448567 10.383663 9.653971 10.558297 43 H 2.929454 4.299333 4.257880 5.300031 5.282873 44 H 9.812811 8.162346 10.524545 8.998503 10.153351 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279994 3.311363 0.000000 34 H 9.881817 2.593475 1.778241 0.000000 35 H 8.298185 3.058453 4.283877 4.731156 0.000000 36 H 10.024255 2.492571 4.743948 4.530549 1.775879 37 H 9.105290 2.474347 4.898133 4.856639 1.774418 38 H 8.656546 4.034875 2.572727 3.479122 3.481585 39 H 10.487015 4.307078 4.508512 4.617227 3.520236 40 H 13.918216 4.511745 6.141408 4.678047 6.461725 41 H 12.964782 5.797376 6.571421 6.157463 5.546195 42 H 11.838536 4.756463 3.632031 2.540595 6.742335 43 H 6.622784 5.156423 4.671934 5.293530 5.938731 44 H 11.138769 6.907504 4.774813 5.187907 7.120415 45 H 4.583627 6.828189 6.012236 7.076434 6.644658 46 H 4.597344 5.589878 4.283432 5.827719 3.960782 47 H 2.675813 8.947570 7.746815 9.088853 8.163839 48 H 2.675812 8.060003 6.517781 8.175842 6.188209 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815739 0.000000 39 H 3.152698 4.691585 2.393514 0.000000 40 H 4.970406 6.179284 6.022932 4.948348 0.000000 41 H 4.520321 6.286944 4.733637 2.493933 4.298068 42 H 6.245952 7.042937 4.522040 5.253978 4.318951 43 H 6.830347 5.623618 6.644741 8.319429 9.355964 44 H 7.183447 8.308051 3.708322 4.557411 6.825444 45 H 7.949708 6.655126 7.500158 9.294538 11.201782 46 H 5.631643 5.100266 4.219347 5.944359 9.440622 47 H 9.706805 8.492867 8.836181 10.724670 13.291493 48 H 7.932209 7.349022 6.309674 8.009349 11.864023 41 42 43 44 45 41 H 0.000000 42 H 6.041809 0.000000 43 H 10.463837 7.606693 0.000000 44 H 5.539509 4.166573 9.360724 0.000000 45 H 11.637236 9.364792 2.295255 10.334985 0.000000 46 H 8.426138 7.828030 4.765978 7.323317 4.294927 47 H 13.175608 11.237203 4.714645 11.497351 2.454825 48 H 10.460094 10.014918 6.315961 8.904733 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237097783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815930755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2284 1769. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3061 377. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000003455 -0.000002306 2 9 0.000000393 -0.000002278 -0.000000389 3 9 -0.000000356 0.000002003 0.000000458 4 8 -0.000000304 0.000001565 0.000000564 5 7 0.000000278 -0.000000760 0.000003310 6 7 -0.000000087 -0.000000406 -0.000001607 7 7 -0.000000085 0.000000559 0.000004172 8 7 0.000000184 -0.000000689 0.000005678 9 7 -0.000000329 0.000001929 -0.000000571 10 6 0.000000007 0.000000150 0.000000252 11 6 0.000000037 -0.000000378 -0.000001760 12 6 0.000000267 -0.000001325 0.000001538 13 6 -0.000000070 0.000000641 0.000000225 14 6 -0.000000263 0.000001164 -0.000003059 15 6 0.000000280 -0.000001232 -0.000001918 16 6 0.000000100 -0.000000566 -0.000000032 17 6 -0.000000425 0.000002386 0.000000572 18 6 0.000000179 -0.000001501 -0.000001847 19 6 -0.000000018 -0.000000168 -0.000000014 20 6 -0.000000495 0.000002879 0.000000680 21 6 0.000000370 -0.000001761 0.000004154 22 6 0.000000521 -0.000003294 -0.000002096 23 6 -0.000000217 0.000001584 0.000000433 24 6 0.000000140 -0.000000799 -0.000001537 25 6 0.000000095 0.000000577 0.000005566 26 6 0.000000309 -0.000001750 -0.000001995 27 6 -0.000000182 0.000000877 -0.000000867 28 6 0.000000146 -0.000001049 -0.000001809 29 6 -0.000000222 0.000001600 -0.000000569 30 6 -0.000000104 0.000000612 -0.000001036 31 6 -0.000000319 0.000001335 -0.000000757 32 1 0.000000190 -0.000001385 -0.000002175 33 1 0.000000272 -0.000001503 0.000001616 34 1 0.000000480 -0.000002544 0.000001080 35 1 -0.000000437 0.000002170 -0.000002722 36 1 -0.000000379 0.000001745 -0.000003051 37 1 -0.000000220 0.000000704 -0.000004435 38 1 -0.000000277 0.000001843 0.000001896 39 1 -0.000000558 0.000003398 0.000000796 40 1 0.000000212 -0.000001168 -0.000000184 41 1 -0.000000713 0.000004223 0.000000952 42 1 0.000000574 -0.000002857 0.000003762 43 1 0.000000724 -0.000004376 -0.000002304 44 1 -0.000000147 0.000001655 0.000006562 45 1 0.000000473 -0.000003060 -0.000002622 46 1 -0.000000309 0.000001637 -0.000000461 47 1 0.000000260 -0.000001828 -0.000002146 48 1 -0.000000519 0.000002895 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006562 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000027 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -2.50D-11 DEPred=-5.27D-11 R= 4.75D-01 Trust test= 4.75D-01 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.30778008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83091 0.16909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 -0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00982 0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02794 D11 1.05841 0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 -0.00000 -0.00000 -0.00000 1.97338 D14 -2.22345 -0.00000 -0.00000 -0.00000 -0.00000 -2.22345 D15 -0.16032 -0.00000 -0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 -0.00000 -0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 -0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 -0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 0.00000 -0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99200 -0.00000 -0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 -0.00000 -0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00000 0.06359 D50 1.14876 -0.00000 -0.00000 0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 -0.00000 0.00000 -0.00000 -0.96993 D53 2.16521 0.00000 -0.00000 0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 -0.00000 -0.00000 0.00000 -0.00000 1.92999 D64 -1.22228 -0.00000 -0.00000 0.00000 0.00000 -1.22228 D65 -2.17096 -0.00000 -0.00000 0.00000 -0.00000 -2.17097 D66 0.95995 -0.00000 -0.00000 0.00000 -0.00000 0.95995 D67 -0.10476 -0.00000 -0.00000 0.00000 -0.00000 -0.10476 D68 3.02616 -0.00000 -0.00000 0.00000 -0.00000 3.02616 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 -0.00000 0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92630 -0.00000 -0.00000 0.00000 -0.00000 -2.92631 D90 0.21692 -0.00000 -0.00000 0.00000 -0.00000 0.21691 D91 0.22996 -0.00000 -0.00000 0.00000 -0.00000 0.22995 D92 -2.91001 -0.00000 -0.00000 0.00000 -0.00000 -2.91001 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 -0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.067245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701245 2.596202 2 9 0 -3.549687 -0.999966 1.766487 3 9 0 -6.991849 -0.956904 -1.399031 4 8 0 -0.814831 0.236533 -1.265604 5 7 0 -2.119253 2.019137 0.700700 6 7 0 1.555790 -1.052664 0.249855 7 7 0 -1.848975 2.725776 -0.421565 8 7 0 -3.658834 3.572150 0.623488 9 7 0 8.633212 0.990204 -1.670511 10 6 0 -1.514162 -0.222348 -0.134557 11 6 0 -0.878707 -1.580822 0.288849 12 6 0 -1.367245 0.817532 1.004066 13 6 0 -2.998764 -0.433026 -0.467694 14 6 0 -0.818955 -2.561843 -0.886516 15 6 0 0.489517 -1.408354 0.897828 16 6 0 -3.943042 -0.806170 0.487314 17 6 0 -3.470913 -0.247429 -1.767013 18 6 0 2.659048 -0.984241 1.074821 19 6 0 -5.286132 -0.988500 0.208117 20 6 0 -4.810067 -0.419743 -2.100287 21 6 0 -3.203862 2.529760 1.300519 22 6 0 2.417615 -1.300328 2.383225 23 6 0 -5.695386 -0.787376 -1.100686 24 6 0 3.954104 -0.573981 0.498415 25 6 0 -2.799315 3.644595 -0.421974 26 6 0 5.152288 -0.726587 1.207329 27 6 0 3.990551 -0.017026 -0.785821 28 6 0 6.357727 -0.323918 0.655567 29 6 0 5.190591 0.387145 -1.349157 30 6 0 6.379798 0.236069 -0.627269 31 6 0 7.626003 0.652854 -1.204343 32 1 0 -1.530181 -1.997607 1.061717 33 1 0 -0.313102 1.081635 1.107609 34 1 0 -1.735296 0.429386 1.952639 35 1 0 -0.160353 -2.178870 -1.666808 36 1 0 -1.815117 -2.714651 -1.308424 37 1 0 -0.436386 -3.527049 -0.546640 38 1 0 -1.012759 1.183330 -1.366066 39 1 0 -2.758117 0.033452 -2.532431 40 1 0 -5.983030 -1.275023 0.985236 41 1 0 -5.163965 -0.273233 -3.113415 42 1 0 -3.613224 2.120645 2.212741 43 1 0 3.102532 -1.307147 3.218087 44 1 0 -2.866929 4.390561 -1.200595 45 1 0 5.152792 -1.174202 2.194882 46 1 0 3.064273 0.097137 -1.336150 47 1 0 7.280727 -0.446867 1.210481 48 1 0 5.210256 0.820035 -2.342846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599865 4.266373 6.292666 0.000000 5 N 5.073735 3.506712 6.083411 2.957286 0.000000 6 N 2.560113 5.326241 8.705752 3.094913 4.810942 7 N 5.960617 4.643399 6.400526 2.824568 1.353465 8 N 7.159245 4.714085 5.975943 4.773191 2.188177 9 N 9.348027 12.813928 15.748252 9.486700 11.058790 10 C 3.851054 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107241 6.372498 2.392318 3.829919 12 C 3.663057 2.940687 6.368648 2.407098 1.449622 13 C 5.014810 2.369916 4.133590 2.419614 2.855133 14 C 3.920869 4.115189 6.398681 2.823939 5.019502 15 C 1.745042 4.151689 7.839018 3.014534 4.311872 16 C 5.234254 1.352246 3.588348 3.734388 3.369585 17 C 6.251324 3.613604 3.610506 2.745979 3.613019 18 C 2.534341 6.247163 9.962957 4.362994 5.656184 19 C 6.542594 2.333214 2.343799 4.864677 4.395183 20 C 7.400048 4.108181 2.353821 4.133921 4.586299 21 C 5.942885 3.577106 5.813196 4.189432 1.340483 22 C 1.715558 6.006603 10.146991 5.111224 5.867957 23 C 7.497709 3.587464 1.341106 4.989529 4.889809 24 C 3.981610 7.622096 11.115791 5.148926 6.606878 25 C 7.097816 5.188869 6.301251 4.032961 2.089257 26 C 4.705624 8.724206 12.422811 6.530660 7.789158 27 C 4.968942 8.020950 11.039588 4.835927 6.609494 28 C 6.079612 9.992399 13.521584 7.446516 8.794949 29 C 6.287202 9.382099 12.256460 6.007892 7.765252 30 C 6.759436 10.288466 13.446923 7.222891 8.785027 31 C 8.190470 11.681340 14.707509 8.451317 10.023270 32 H 2.775272 2.360168 6.080145 3.304471 4.075730 33 H 3.334484 3.904186 7.419201 2.568670 2.075251 34 H 3.346089 2.317265 6.386458 3.352840 2.059632 35 H 4.387979 4.966379 6.945088 2.534458 5.202465 36 H 4.787576 3.924787 5.467763 3.116391 5.151488 37 H 3.827539 4.629185 7.092695 3.850284 5.928582 38 H 5.212909 4.584286 6.350685 0.972467 2.488860 39 H 6.458469 4.491685 4.493316 2.328616 3.847626 40 H 6.949006 2.570441 2.608380 5.836211 5.085394 41 H 8.352867 5.191095 2.597629 4.752813 5.391911 42 H 5.822979 3.152997 5.825059 4.845592 2.128032 43 H 2.452441 6.815683 11.105719 6.150786 6.683446 44 H 8.043861 6.190922 6.756458 4.633711 3.130110 45 H 4.439282 8.714759 12.667112 7.041140 8.081623 46 H 4.898208 7.387453 10.111407 3.882249 5.891671 47 H 6.780241 10.858772 14.518130 8.493297 9.731427 48 H 7.108251 9.845589 12.366878 6.148382 8.026376 6 7 8 9 10 6 N 0.000000 7 N 5.130286 0.000000 8 N 6.980029 2.254789 0.000000 9 N 7.612557 10.698052 12.768056 0.000000 10 C 3.203404 2.980924 4.424077 10.334342 0.000000 11 C 2.491434 4.471342 5.864658 10.046186 1.558374 12 C 3.551140 2.430203 3.603352 10.353371 1.548998 13 C 4.652181 3.361870 4.203308 11.780289 1.536037 14 C 3.034530 5.407035 6.926101 10.127939 2.553819 15 C 1.297429 4.929541 6.487642 8.869567 2.546990 16 C 5.509474 4.205452 4.389647 12.885858 2.574302 17 C 5.475756 3.644291 4.509876 12.167616 2.548415 18 C 1.379286 6.027078 7.802566 6.864831 4.411208 19 C 6.842350 5.099646 4.860057 14.184239 3.864217 20 C 6.815268 4.634702 4.967846 13.523845 3.842662 21 C 6.049127 2.199935 1.323611 12.300958 3.533925 22 C 2.314163 6.502319 7.985046 7.766142 4.791674 23 C 7.380643 5.253410 5.111338 14.449678 4.328429 24 C 2.458217 6.738730 8.669652 5.389338 5.515997 25 C 6.440694 1.321883 1.355364 11.802852 4.085030 26 C 3.736025 7.974321 9.821196 4.831787 6.818832 27 C 2.841344 6.461866 8.566296 4.832337 5.546906 28 C 4.873836 8.821043 10.747645 3.509328 7.912095 29 C 4.223940 7.475635 9.609782 3.509784 6.841085 30 C 5.069638 8.599631 10.652134 2.595178 7.922595 31 C 6.470778 9.730619 11.798763 1.159995 9.244081 32 H 3.327950 4.961059 5.978746 10.940139 2.140765 33 H 2.963736 2.720382 4.198924 9.368182 2.164691 34 H 3.990888 3.305023 3.917091 10.997622 2.197736 35 H 2.808395 5.334569 7.110489 9.347182 2.829942 36 H 4.068592 5.512342 6.830478 11.091647 2.771302 37 H 3.275019 6.411621 7.883654 10.194423 3.500352 38 H 3.769391 1.992606 4.082462 9.652706 1.934929 39 H 5.246957 3.539902 4.826333 11.463885 2.713422 40 H 7.577865 5.922491 5.387748 15.027268 4.725764 41 H 7.554747 5.218168 5.569275 13.929836 4.711396 42 H 6.375069 3.227743 2.152829 12.897004 3.924982 43 H 3.356721 7.350440 8.732443 7.730759 5.807829 44 H 7.161910 2.101101 2.150392 12.001520 4.923956 45 H 4.091005 8.430917 10.131233 5.633759 7.126049 46 H 2.472443 5.646788 7.817676 5.649995 4.744256 47 H 5.836497 9.802076 11.669235 3.492063 8.899977 48 H 4.856359 7.560153 9.748540 3.492509 7.154082 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075523 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837931 4.492074 17 C 3.567077 3.638466 1.394848 3.628315 4.912650 18 C 3.672788 4.411624 5.890164 4.293271 2.217671 19 C 4.447781 4.387819 2.448943 4.860997 5.831818 20 C 4.744646 4.798008 2.438514 4.689435 6.168600 21 C 4.829773 2.528393 3.456405 6.032853 5.414051 22 C 3.915460 4.551107 6.182000 4.770536 2.436316 23 C 5.075506 5.073314 2.792492 5.193667 6.529372 24 C 4.941022 5.523471 7.021083 5.352730 3.585955 25 C 5.612396 3.475155 4.082751 6.531270 6.171757 26 C 6.160050 6.702979 8.326556 6.588482 4.722503 27 C 5.225901 5.710180 7.008908 5.442204 4.126464 28 C 7.353928 7.816620 9.424306 7.674053 5.972485 29 C 6.587286 6.980552 8.277391 6.710083 5.511158 30 C 7.538319 7.938263 9.403753 7.727714 6.302813 31 C 8.919025 9.261894 10.705488 9.041715 7.719918 32 H 1.093368 2.820439 2.635100 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624548 34 H 2.746430 1.088995 2.863235 4.224681 3.072411 35 H 2.167554 4.191488 3.541529 1.090542 2.755610 36 H 2.171109 4.245528 2.704378 1.092563 3.447506 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780720 3.754847 39 H 3.754689 3.880221 2.130412 3.633860 4.938888 40 H 5.160677 5.067999 3.424296 5.641545 6.474510 41 H 5.625712 5.706006 3.422495 5.392209 7.024274 42 H 4.987965 2.864162 3.752802 6.272082 5.569139 43 H 4.950313 5.421721 7.181566 5.813785 3.495954 44 H 6.467526 4.458264 4.880729 7.254568 7.021149 45 H 6.338554 6.920688 8.607352 6.861656 4.845958 46 H 4.582931 5.062996 6.147822 4.727770 3.726464 47 H 8.289246 8.742352 10.415584 8.629911 6.866057 48 H 7.054459 7.380063 8.513188 7.064657 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796715 0.000000 19 C 1.383866 2.783045 7.992314 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512281 4.146546 6.839069 4.231706 4.779638 22 C 6.655572 7.280648 1.367525 8.010996 8.550830 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900566 7.769792 1.475712 9.254083 9.142632 25 C 4.684466 4.172292 7.311652 5.295926 4.835152 26 C 9.124132 9.134326 2.510018 10.489406 10.501571 27 C 8.073755 7.529228 2.484027 9.380220 8.907350 28 C 10.313425 10.123088 3.780479 11.671389 11.503196 29 C 9.392544 8.694766 3.763652 10.680788 10.061234 30 C 10.435017 9.928207 4.269689 11.759734 11.305438 31 C 11.782753 11.147585 5.704849 13.092452 12.514352 32 H 2.751611 3.851140 4.310072 3.981720 4.821366 33 H 4.138241 4.472318 3.619751 5.461279 5.724283 34 H 2.923683 4.160078 4.698848 4.202641 5.157659 35 H 4.564350 3.834099 4.110072 5.586227 4.990217 36 H 3.375654 3.006518 5.356522 4.162624 3.855304 37 H 4.557289 4.631801 4.321657 5.525752 5.585540 38 H 3.997460 2.872342 4.913091 5.045454 4.186701 39 H 3.350802 1.082976 6.587386 3.865986 2.145374 40 H 2.151581 3.865431 8.647433 1.082440 3.409956 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413521 4.633191 7.090598 4.060039 5.146670 43 H 7.572861 8.317717 2.212360 8.918023 9.575062 44 H 5.568938 4.711324 8.037565 6.063935 5.265383 45 H 9.262043 9.535397 2.740324 10.627927 10.875487 46 H 7.296811 6.558432 2.673269 8.561111 7.928197 47 H 11.252780 11.158091 4.654791 12.618400 12.535916 48 H 9.717881 8.765487 4.630823 10.952277 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793419 8.844294 0.000000 24 C 7.843025 2.537890 9.783420 0.000000 25 C 2.091290 7.716072 5.337625 8.015745 0.000000 26 C 8.968708 3.031559 11.090657 1.400533 9.218995 27 C 7.911922 3.763489 9.721623 1.400282 7.722832 28 C 9.999171 4.411651 12.189206 2.421700 10.038008 29 C 9.059714 4.946478 10.951974 2.422021 8.678091 30 C 10.041111 5.207925 12.127721 2.794161 9.793688 31 C 11.273113 6.619129 13.399418 4.229344 10.874276 32 H 4.832731 4.221099 4.846605 5.693979 5.970468 33 H 3.238946 3.841584 6.110544 4.617491 3.884539 34 H 2.644526 4.519291 5.146418 5.957414 4.136241 35 H 6.343435 4.880628 5.735272 4.918599 6.513561 36 H 6.019887 5.791770 4.337514 6.413349 6.495725 37 H 6.910561 4.657007 5.955658 5.393436 7.551917 38 H 3.704657 5.656254 5.087347 5.588753 3.184481 39 H 4.595840 7.261602 3.369154 7.389784 4.182831 40 H 4.722241 8.516212 2.161390 9.973720 6.026518 41 H 5.584047 9.420634 2.144255 9.811980 5.308936 42 H 1.080325 6.935643 4.875529 8.213669 3.150650 43 H 7.626895 1.079885 9.814547 2.942673 8.520657 44 H 3.135550 8.553152 5.900947 8.605801 1.080411 45 H 9.184382 2.744553 11.344309 2.162202 9.659438 46 H 7.222132 4.025522 8.807351 2.146585 6.913888 47 H 10.899312 5.074798 13.184723 3.404352 11.000555 48 H 9.327092 5.884771 11.093230 3.404991 8.707532 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803829 6.149356 8.073741 7.527824 8.391051 33 H 5.757613 4.828412 6.832268 6.067014 6.965608 34 H 7.023573 6.362686 8.230850 7.672780 8.517514 35 H 6.212403 4.762322 7.163773 5.942890 7.048839 36 H 7.669820 6.423090 8.738893 7.661772 8.736552 37 H 6.492478 5.654665 7.606926 6.901291 7.786393 38 H 6.948234 5.177900 7.789920 6.254259 7.489527 39 H 8.782823 6.971207 9.663833 8.044079 9.336605 40 H 11.151028 10.207425 12.381744 11.535251 12.558785 41 H 11.193723 9.449260 12.122590 10.524521 11.819424 42 H 9.271018 8.448574 10.383667 9.653978 10.558303 43 H 2.929453 4.299334 4.257880 5.300032 5.282873 44 H 9.812806 8.162347 10.524540 8.998503 10.153348 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279998 3.311362 0.000000 34 H 9.881821 2.593474 1.778241 0.000000 35 H 8.298184 3.058453 4.283878 4.731157 0.000000 36 H 10.024254 2.492571 4.743948 4.530548 1.775879 37 H 9.105288 2.474347 4.898133 4.856639 1.774418 38 H 8.656545 4.034875 2.572728 3.479123 3.481584 39 H 10.487012 4.307079 4.508511 4.617226 3.520235 40 H 13.918216 4.511745 6.141408 4.678047 6.461722 41 H 12.964778 5.797377 6.571421 6.157463 5.546193 42 H 11.838542 4.756461 3.632033 2.540595 6.742332 43 H 6.622785 5.156423 4.671933 5.293533 5.938731 44 H 11.138766 6.907506 4.774812 5.187908 7.120417 45 H 4.583627 6.828190 6.012234 7.076435 6.644661 46 H 4.597344 5.589877 4.283440 5.827725 3.960777 47 H 2.675813 8.947570 7.746815 9.088855 8.163840 48 H 2.675812 8.060003 6.517788 8.175848 6.188206 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815738 0.000000 39 H 3.152699 4.691586 2.393512 0.000000 40 H 4.970403 6.179283 6.022933 4.948348 0.000000 41 H 4.520321 6.286944 4.733637 2.493933 4.298068 42 H 6.245948 7.042935 4.522039 5.253973 4.318948 43 H 6.830347 5.623618 6.644739 8.319428 9.355966 44 H 7.183451 8.308054 3.708323 4.557414 6.825451 45 H 7.949710 6.655129 7.500155 9.294536 11.201783 46 H 5.631640 5.100261 4.219348 5.944357 9.440623 47 H 9.706807 8.492868 8.836178 10.724667 13.291494 48 H 7.932206 7.349017 6.309675 8.009346 11.864023 41 42 43 44 45 41 H 0.000000 42 H 6.041803 0.000000 43 H 10.463837 7.606698 0.000000 44 H 5.539515 4.166573 9.360721 0.000000 45 H 11.637235 9.364793 2.295253 10.334978 0.000000 46 H 8.426135 7.828037 4.765979 7.323321 4.294927 47 H 13.175605 11.237206 4.714644 11.497344 2.454825 48 H 10.460090 10.014926 6.315962 8.904736 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9235679841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8814512847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1454 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 815 242. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000538 -0.000003535 -0.000002340 2 9 0.000000403 -0.000002263 -0.000000389 3 9 -0.000000358 0.000002017 0.000000471 4 8 -0.000000258 0.000001764 0.000000642 5 7 0.000000206 -0.000000904 0.000003084 6 7 -0.000000096 -0.000000462 -0.000001570 7 7 -0.000000010 0.000000499 0.000004151 8 7 0.000000187 -0.000000683 0.000005738 9 7 -0.000000337 0.000001958 -0.000000566 10 6 -0.000000077 0.000000159 0.000000247 11 6 0.000000050 -0.000000361 -0.000001716 12 6 0.000000259 -0.000001313 0.000001476 13 6 -0.000000118 0.000000694 0.000000221 14 6 -0.000000263 0.000001141 -0.000003082 15 6 0.000000315 -0.000001162 -0.000001913 16 6 0.000000085 -0.000000564 -0.000000047 17 6 -0.000000409 0.000002397 0.000000602 18 6 0.000000119 -0.000001550 -0.000001892 19 6 0.000000015 -0.000000145 0.000000017 20 6 -0.000000514 0.000002857 0.000000682 21 6 0.000000509 -0.000001647 0.000004315 22 6 0.000000537 -0.000003231 -0.000002041 23 6 -0.000000223 0.000001578 0.000000399 24 6 0.000000161 -0.000000811 -0.000001536 25 6 0.000000045 0.000000459 0.000005514 26 6 0.000000366 -0.000001796 -0.000002005 27 6 -0.000000184 0.000000953 -0.000000914 28 6 0.000000138 -0.000001072 -0.000001856 29 6 -0.000000206 0.000001625 -0.000000499 30 6 -0.000000096 0.000000637 -0.000001061 31 6 -0.000000359 0.000001285 -0.000000727 32 1 0.000000201 -0.000001388 -0.000002175 33 1 0.000000265 -0.000001475 0.000001610 34 1 0.000000482 -0.000002568 0.000001068 35 1 -0.000000440 0.000002164 -0.000002710 36 1 -0.000000366 0.000001743 -0.000003047 37 1 -0.000000222 0.000000702 -0.000004436 38 1 -0.000000252 0.000001806 0.000001919 39 1 -0.000000596 0.000003361 0.000000793 40 1 0.000000202 -0.000001159 -0.000000183 41 1 -0.000000719 0.000004216 0.000000943 42 1 0.000000572 -0.000002827 0.000003776 43 1 0.000000730 -0.000004360 -0.000002304 44 1 -0.000000171 0.000001630 0.000006549 45 1 0.000000473 -0.000003103 -0.000002630 46 1 -0.000000316 0.000001660 -0.000000440 47 1 0.000000261 -0.000001863 -0.000002157 48 1 -0.000000531 0.000002937 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006549 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000068 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 1.00D-11 DEPred=-2.07D-12 R=-4.84D+00 Trust test=-4.84D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.02810269D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00001 -0.00001 -2.84320 D6 -0.75743 0.00000 0.00000 -0.00002 -0.00002 -0.75745 D7 1.35575 0.00000 0.00000 -0.00001 -0.00001 1.35574 D8 3.03744 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 0.00000 0.00000 0.00002 0.00002 -1.02793 D11 1.05841 0.00000 0.00000 0.00002 0.00002 1.05843 D12 3.12154 0.00000 0.00000 0.00002 0.00002 3.12155 D13 1.97338 0.00000 0.00000 0.00002 0.00002 1.97340 D14 -2.22345 0.00000 0.00000 0.00002 0.00002 -2.22343 D15 -0.16033 0.00000 0.00000 0.00002 0.00002 -0.16031 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02903 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99199 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 -0.00000 0.00000 0.00001 0.00001 1.23015 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00001 0.00001 -2.99823 D43 1.20080 0.00000 0.00000 0.00001 0.00001 1.20080 D44 -0.90640 0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88803 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97218 0.00000 0.00000 0.00001 0.00001 -2.97218 D47 1.20381 0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07155 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06359 0.00000 0.00000 0.00001 0.00001 0.06360 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99928 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96993 -0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16521 -0.00000 0.00000 0.00001 0.00001 2.16522 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22228 0.00000 0.00000 0.00001 0.00001 -1.22227 D65 -2.17097 0.00000 0.00000 0.00002 0.00002 -2.17095 D66 0.95995 0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10476 0.00000 0.00000 0.00002 0.00002 -0.10474 D68 3.02616 0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92631 0.00000 0.00000 0.00006 0.00006 -2.92625 D90 0.21691 0.00000 0.00000 0.00006 0.00006 0.21697 D91 0.22995 0.00000 0.00000 0.00006 0.00006 0.23002 D92 -2.91001 0.00000 0.00000 0.00006 0.00006 -2.90995 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.049831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763210 -1.701265 2.596197 2 9 0 -3.549675 -0.999924 1.766501 3 9 0 -6.991860 -0.956904 -1.398993 4 8 0 -0.814834 0.236510 -1.265628 5 7 0 -2.119235 2.019140 0.700669 6 7 0 1.555786 -1.052667 0.249853 7 7 0 -1.848984 2.725756 -0.421617 8 7 0 -3.658806 3.572163 0.623473 9 7 0 8.633206 0.990251 -1.670471 10 6 0 -1.514159 -0.222355 -0.134571 11 6 0 -0.878710 -1.580829 0.288845 12 6 0 -1.367225 0.817536 1.004039 13 6 0 -2.998766 -0.433029 -0.467694 14 6 0 -0.818961 -2.561858 -0.886513 15 6 0 0.489513 -1.408363 0.897824 16 6 0 -3.943039 -0.806150 0.487328 17 6 0 -3.470923 -0.247455 -1.767013 18 6 0 2.659044 -0.984251 1.074820 19 6 0 -5.286131 -0.988477 0.208144 20 6 0 -4.810080 -0.419769 -2.100275 21 6 0 -3.203822 2.529783 1.300510 22 6 0 2.417611 -1.300346 2.383223 23 6 0 -5.695394 -0.787377 -1.100660 24 6 0 3.954099 -0.573981 0.498421 25 6 0 -2.799318 3.644580 -0.422017 26 6 0 5.152290 -0.726656 1.207309 27 6 0 3.990538 -0.016947 -0.785781 28 6 0 6.357729 -0.323974 0.655554 29 6 0 5.190578 0.387236 -1.349109 30 6 0 6.379792 0.236092 -0.627247 31 6 0 7.625997 0.652889 -1.204312 32 1 0 -1.530188 -1.997605 1.061714 33 1 0 -0.313081 1.081637 1.107564 34 1 0 -1.735265 0.429402 1.952621 35 1 0 -0.160353 -2.178894 -1.666806 36 1 0 -1.815122 -2.714662 -1.308424 37 1 0 -0.436399 -3.527064 -0.546629 38 1 0 -1.012768 1.183304 -1.366105 39 1 0 -2.758131 0.033406 -2.532443 40 1 0 -5.983026 -1.274982 0.985273 41 1 0 -5.163984 -0.273277 -3.113403 42 1 0 -3.613160 2.120687 2.212752 43 1 0 3.102529 -1.307166 3.218084 44 1 0 -2.866949 4.390532 -1.200650 45 1 0 5.152798 -1.174336 2.194832 46 1 0 3.064254 0.097267 -1.336090 47 1 0 7.280734 -0.446977 1.210446 48 1 0 5.210237 0.820187 -2.342772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755382 4.676626 0.000000 4 O 4.599879 4.266372 6.292668 0.000000 5 N 5.073748 3.506695 6.083411 2.957288 0.000000 6 N 2.560114 5.326231 8.705751 3.094915 4.810926 7 N 5.960643 4.643372 6.400502 2.824564 1.353465 8 N 7.159253 4.714065 5.975957 4.773202 2.188177 9 N 9.348024 12.813905 15.748263 9.486700 11.058748 10 C 3.851061 2.891715 5.669526 1.406735 2.467395 11 C 2.834480 3.107245 6.372494 2.392318 3.829918 12 C 3.663069 2.940680 6.368651 2.407096 1.449622 13 C 5.014809 2.369915 4.133590 2.419615 2.855132 14 C 3.920861 4.115206 6.398687 2.823935 5.019501 15 C 1.745041 4.151682 7.839013 3.014541 4.311869 16 C 5.234247 1.352246 3.588348 3.734389 3.369575 17 C 6.251323 3.613604 3.610506 2.745982 3.613027 18 C 2.534341 6.247148 9.962953 4.363001 5.656173 19 C 6.542583 2.333214 2.343799 4.864678 4.395176 20 C 7.400042 4.108181 2.353821 4.133924 4.586306 21 C 5.942887 3.577093 5.813221 4.189442 1.340483 22 C 1.715558 6.006589 10.146982 5.111237 5.867959 23 C 7.497700 3.587464 1.341106 4.989531 4.889809 24 C 3.981609 7.622079 11.115792 5.148931 6.606857 25 C 7.097836 5.188841 6.301234 4.032964 2.089257 26 C 4.705624 8.724195 12.422810 6.530672 7.789169 27 C 4.968938 8.020923 11.039593 4.835918 6.609426 28 C 6.079611 9.992386 13.521586 7.446526 8.794949 29 C 6.287198 9.382072 12.256467 6.007883 7.765183 30 C 6.759433 10.288444 13.446929 7.222892 8.784991 31 C 8.190467 11.681317 14.707517 8.451317 10.023230 32 H 2.775270 2.360174 6.080132 3.304470 4.075729 33 H 3.334511 3.904182 7.419203 2.568665 2.075252 34 H 3.346088 2.317261 6.386466 3.352839 2.059632 35 H 4.387971 4.966394 6.945104 2.534456 5.202465 36 H 4.787570 3.924813 5.467772 3.116380 5.151487 37 H 3.827527 4.629200 7.092694 3.850281 5.928581 38 H 5.212933 4.584278 6.350678 0.972467 2.488864 39 H 6.458472 4.491684 4.493315 2.328620 3.847640 40 H 6.948992 2.570442 2.608379 5.836212 5.085383 41 H 8.352862 5.191095 2.597629 4.752816 5.391921 42 H 5.822968 3.152996 5.825107 4.845604 2.128032 43 H 2.452442 6.815667 11.105709 6.150800 6.683450 44 H 8.043885 6.190890 6.756426 4.633713 3.130110 45 H 4.439283 8.714754 12.667106 7.041158 8.081663 46 H 4.898203 7.387419 10.111413 3.882226 5.891565 47 H 6.780241 10.858762 14.518132 8.493311 9.731445 48 H 7.108247 9.845557 12.366889 6.148366 8.026280 6 7 8 9 10 6 N 0.000000 7 N 5.130283 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612558 10.698033 12.768007 0.000000 10 C 3.203399 2.980916 4.424083 10.334332 0.000000 11 C 2.491434 4.471337 5.864660 10.046189 1.558373 12 C 3.551119 2.430203 3.603352 10.353331 1.548998 13 C 4.652178 3.361851 4.203316 11.780287 1.536038 14 C 3.034536 5.407026 6.926109 10.127958 2.553819 15 C 1.297429 4.929547 6.487639 8.869567 2.546990 16 C 5.509468 4.205426 4.389641 12.885848 2.574302 17 C 5.475757 3.644278 4.509901 12.167628 2.548415 18 C 1.379286 6.027087 7.802554 6.864830 4.411206 19 C 6.842345 5.099619 4.860055 14.184234 3.864217 20 C 6.815270 4.634685 4.967873 13.523861 3.842663 21 C 6.049107 2.199935 1.323611 12.300899 3.533933 22 C 2.314164 6.502342 7.985043 7.766137 4.791677 23 C 7.380642 5.253387 5.111352 14.449686 4.328430 24 C 2.458217 6.738731 8.669629 5.389337 5.515992 25 C 6.440689 1.321883 1.355364 11.802826 4.085027 26 C 3.736021 7.974358 9.821208 4.831786 6.818835 27 C 2.841351 6.461815 8.566223 4.832337 5.546888 28 C 4.873833 8.821070 10.747646 3.509327 7.912095 29 C 4.223946 7.475583 9.609705 3.509784 6.841068 30 C 5.069639 8.599619 10.652094 2.595178 7.922585 31 C 6.470779 9.730603 11.798717 1.159995 9.244071 32 H 3.327951 4.961052 5.978745 10.940141 2.140764 33 H 2.963711 2.720390 4.198922 9.368131 2.164690 34 H 3.990860 3.305023 3.917090 10.997570 2.197736 35 H 2.808399 5.334563 7.110500 9.347202 2.829944 36 H 4.068596 5.512324 6.830488 11.091664 2.771300 37 H 3.275031 6.411613 7.883659 10.194454 3.500352 38 H 3.769397 1.992604 4.082473 9.652705 1.934928 39 H 5.246961 3.539899 4.826368 11.463904 2.713424 40 H 7.577859 5.922461 5.387738 15.027259 4.725764 41 H 7.554750 5.218155 5.569311 13.929860 4.711397 42 H 6.375041 3.227743 2.152829 12.896929 3.924993 43 H 3.356722 7.350466 8.732440 7.730750 5.807833 44 H 7.161911 2.101101 2.150393 12.001509 4.923951 45 H 4.090995 8.430982 10.131277 5.633759 7.126058 46 H 2.472456 5.646691 7.817565 5.649996 4.744225 47 H 5.836492 9.802123 11.669257 3.492061 8.899982 48 H 4.856367 7.560068 9.748431 3.492510 7.154058 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526743 2.528207 0.000000 14 C 1.532140 3.910892 3.075527 0.000000 15 C 1.507526 2.900584 3.870918 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837944 4.492070 17 C 3.567072 3.638472 1.394848 3.628310 4.912649 18 C 3.672787 4.411608 5.890162 4.293273 2.217670 19 C 4.447781 4.387819 2.448943 4.861009 5.831812 20 C 4.744641 4.798013 2.438515 4.689433 6.168598 21 C 4.829776 2.528393 3.456421 6.032863 5.414044 22 C 3.915459 4.551105 6.181998 4.770533 2.436316 23 C 5.075503 5.073317 2.792492 5.193673 6.529368 24 C 4.941023 5.523446 7.021081 5.352738 3.585955 25 C 5.612393 3.475155 4.082740 6.531267 6.171761 26 C 6.160045 6.702979 8.326558 6.588467 4.722499 27 C 5.225909 5.710118 7.008900 5.442242 4.126468 28 C 7.353924 7.816611 9.424307 7.674046 5.972483 29 C 6.587293 6.980490 8.277384 6.710120 5.511161 30 C 7.538320 7.938226 9.403750 7.727728 6.302813 31 C 8.919027 9.261855 10.705485 9.041731 7.719918 32 H 1.093368 2.820444 2.635092 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184174 2.624547 34 H 2.746428 1.088995 2.863240 4.224681 3.072396 35 H 2.167554 4.191485 3.541540 1.090542 2.755608 36 H 2.171109 4.245529 2.704383 1.092563 3.447505 37 H 2.163675 4.706013 4.018085 1.092474 2.726290 38 H 3.224478 2.424254 2.713643 3.780715 3.754859 39 H 3.754682 3.880229 2.130412 3.633848 4.938889 40 H 5.160678 5.067998 3.424297 5.641560 6.474505 41 H 5.625705 5.706012 3.422495 5.392204 7.024272 42 H 4.987971 2.864160 3.752830 6.272098 5.569125 43 H 4.950313 5.421721 7.181565 5.813782 3.495954 44 H 6.467522 4.458265 4.880711 7.254561 7.021155 45 H 6.338542 6.920711 8.607356 6.861619 4.845949 46 H 4.582945 5.062904 6.147807 4.727835 3.726471 47 H 8.289240 8.742357 10.415588 8.629892 6.866053 48 H 7.054471 7.379984 8.513178 7.064711 6.144358 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630563 6.796718 0.000000 19 C 1.383865 2.783045 7.992306 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512286 4.146576 6.839047 4.231717 4.779672 22 C 6.655563 7.280650 1.367525 8.010985 8.550829 23 C 2.364911 2.384075 8.635282 1.385967 1.384971 24 C 7.900558 7.769798 1.475712 9.254076 9.142638 25 C 4.684443 4.172291 7.311656 5.295901 4.835147 26 C 9.124128 9.134332 2.510017 10.489401 10.501576 27 C 8.073741 7.529233 2.484027 9.380211 8.907358 28 C 10.313419 10.123096 3.780479 11.671385 11.503205 29 C 9.392531 8.694773 3.763652 10.680780 10.061246 30 C 10.435007 9.928215 4.269688 11.759728 11.305449 31 C 11.782743 11.147595 5.704848 13.092447 12.514365 32 H 2.751606 3.851127 4.310072 3.981712 4.821352 33 H 4.138240 4.472320 3.619736 5.461278 5.724286 34 H 2.923686 4.160087 4.698819 4.202646 5.157668 35 H 4.564366 3.834106 4.110072 5.586245 4.990228 36 H 3.375673 3.006507 5.356523 4.162643 3.855299 37 H 4.557298 4.631793 4.321662 5.525759 5.585533 38 H 3.997452 2.872337 4.913106 5.045446 4.186696 39 H 3.350802 1.082976 6.587393 3.865986 2.145374 40 H 2.151581 3.865430 8.647423 1.082440 3.409955 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413544 4.633234 7.090562 4.060072 5.146720 43 H 7.572851 8.317719 2.212360 8.918011 9.575061 44 H 5.568908 4.711314 8.037578 6.063900 5.265366 45 H 9.262040 9.535401 2.740323 10.627921 10.875488 46 H 7.296792 6.558435 2.673268 8.561100 7.928205 47 H 11.252777 11.158100 4.654791 12.618397 12.535924 48 H 9.717865 8.765495 4.630822 10.952268 10.099656 21 22 23 24 25 21 C 0.000000 22 C 6.887863 0.000000 23 C 4.793443 8.844288 0.000000 24 C 7.842992 2.537889 9.783420 0.000000 25 C 2.091290 7.716088 5.337608 8.015741 0.000000 26 C 8.968706 3.031562 11.090656 1.400533 9.219028 27 C 7.911843 3.763482 9.721625 1.400282 7.722776 28 C 9.999157 4.411652 12.189208 2.421700 10.038033 29 C 9.059632 4.946472 10.951978 2.422021 8.678032 30 C 10.041061 5.207921 12.127725 2.794160 9.793670 31 C 11.273058 6.619125 13.399424 4.229343 10.874254 32 H 4.832734 4.221098 4.846593 5.693980 5.970461 33 H 3.238941 3.841591 6.110545 4.617461 3.884543 34 H 2.644524 4.519273 5.146425 5.957377 4.136241 35 H 6.343446 4.880623 5.735287 4.918605 6.513563 36 H 6.019902 5.791768 4.337522 6.413355 6.495716 37 H 6.910568 4.657004 5.955658 5.393450 7.551914 38 H 3.704667 5.656278 5.087340 5.588763 3.184485 39 H 4.595875 7.261609 3.369154 7.389796 4.182843 40 H 4.722244 8.516197 2.161390 9.973710 6.026488 41 H 5.584086 9.420635 2.144255 9.811989 5.308937 42 H 1.080325 6.935613 4.875575 8.213621 3.150650 43 H 7.626881 1.079885 9.814539 2.942669 8.520676 44 H 3.135550 8.553176 5.900918 8.605808 1.080411 45 H 9.184410 2.744561 11.344306 2.162201 9.659503 46 H 7.222020 4.025513 8.807352 2.146585 6.913787 47 H 10.899318 5.074802 13.184726 3.404352 11.000602 48 H 9.326983 5.884764 11.093236 3.404991 8.707438 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453949 2.454140 1.435183 32 H 6.803824 6.149363 8.073737 7.527830 8.391053 33 H 5.757617 4.828331 6.832258 6.066935 6.965562 34 H 7.023559 6.362618 8.230827 7.672712 8.517466 35 H 6.212384 4.762365 7.163762 5.942930 7.048854 36 H 7.669805 6.423123 8.738884 7.661806 8.736565 37 H 6.492460 5.654723 7.606918 6.901347 7.786418 38 H 6.948262 5.177881 7.789944 6.254240 7.489530 39 H 8.782835 6.971219 9.663847 8.044094 9.336620 40 H 11.151020 10.207413 12.381735 11.535239 12.558775 41 H 11.193731 9.449276 12.122602 10.524541 11.819441 42 H 9.270998 8.448486 10.383634 9.653886 10.558237 43 H 2.929460 4.299322 4.257882 5.300019 5.282866 44 H 9.812853 8.162299 10.524579 8.998454 10.153343 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279948 3.311372 0.000000 34 H 9.881771 2.593479 1.778241 0.000000 35 H 8.298201 3.058453 4.283868 4.731153 0.000000 36 H 10.024269 2.492572 4.743945 4.530555 1.775879 37 H 9.105316 2.474346 4.898131 4.856638 1.774418 38 H 8.656545 4.034874 2.572730 3.479125 3.481582 39 H 10.487030 4.307066 4.508515 4.617235 3.520234 40 H 13.918207 4.511740 6.141408 4.678051 6.461742 41 H 12.964799 5.797361 6.571425 6.157473 5.546201 42 H 11.838471 4.756468 3.632023 2.540591 6.742347 43 H 6.622776 5.156423 4.671944 5.293516 5.938726 44 H 11.138757 6.907497 4.774818 5.187907 7.120416 45 H 4.583627 6.828179 6.012270 7.076444 6.644619 46 H 4.597344 5.589888 4.283319 5.827634 3.960856 47 H 2.675812 8.947565 7.746823 9.088845 8.163817 48 H 2.675813 8.060013 6.517685 8.175764 6.188268 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980105 4.815736 0.000000 39 H 3.152676 4.691571 2.393512 0.000000 40 H 4.970427 6.179294 6.022924 4.948348 0.000000 41 H 4.520308 6.286932 4.733632 2.493933 4.298068 42 H 6.245976 7.042946 4.522050 5.254016 4.318974 43 H 6.830345 5.623614 6.644765 8.319437 9.355950 44 H 7.183435 8.308047 3.708325 4.557418 6.825412 45 H 7.949674 6.655078 7.500196 9.294544 11.201774 46 H 5.631698 5.100353 4.219300 5.944368 9.440608 47 H 9.706787 8.492844 8.836211 10.724682 13.291488 48 H 7.932258 7.349097 6.309638 8.009362 11.864011 41 42 43 44 45 41 H 0.000000 42 H 6.041858 0.000000 43 H 10.463838 7.606664 0.000000 44 H 5.539505 4.166574 9.360750 0.000000 45 H 11.637236 9.364802 2.295276 10.335057 0.000000 46 H 8.426153 7.827922 4.765962 7.323226 4.294926 47 H 13.175616 11.237190 4.714651 11.497407 2.454827 48 H 10.460115 10.014810 6.315947 8.904647 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478158 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833777 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9243189976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8822022897 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3026 2650. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000488 -0.000003523 -0.000002336 2 9 0.000000336 -0.000002285 -0.000000344 3 9 -0.000000486 0.000002010 0.000000391 4 8 -0.000000508 0.000001658 0.000000384 5 7 0.000000032 -0.000000710 0.000003557 6 7 0.000000102 -0.000000509 -0.000001456 7 7 -0.000000038 0.000000488 0.000003855 8 7 0.000000135 -0.000001090 0.000005397 9 7 -0.000000493 0.000001845 -0.000000536 10 6 0.000000043 0.000000120 0.000000303 11 6 0.000000042 -0.000000343 -0.000001715 12 6 0.000000244 -0.000001346 0.000001288 13 6 -0.000000142 0.000000652 0.000000227 14 6 -0.000000279 0.000001104 -0.000003105 15 6 0.000000094 -0.000001217 -0.000001879 16 6 0.000000407 -0.000000487 0.000000013 17 6 -0.000000513 0.000002455 0.000000466 18 6 0.000000483 -0.000001309 -0.000001581 19 6 -0.000000307 -0.000000166 -0.000000173 20 6 -0.000000344 0.000002868 0.000000626 21 6 0.000000430 -0.000001650 0.000004186 22 6 0.000000592 -0.000003311 -0.000002375 23 6 -0.000000064 0.000001546 0.000000647 24 6 0.000000011 -0.000000900 -0.000001605 25 6 0.000000263 0.000000870 0.000005958 26 6 0.000000155 -0.000001661 -0.000002152 27 6 -0.000000174 0.000000826 -0.000000748 28 6 -0.000000003 -0.000001173 -0.000001659 29 6 -0.000000371 0.000001530 -0.000000511 30 6 -0.000000175 0.000000606 -0.000001094 31 6 0.000000103 0.000001546 -0.000000888 32 1 0.000000252 -0.000001459 -0.000002096 33 1 0.000000347 -0.000001486 0.000001618 34 1 0.000000412 -0.000002542 0.000001099 35 1 -0.000000453 0.000002169 -0.000002683 36 1 -0.000000400 0.000001730 -0.000003059 37 1 -0.000000208 0.000000678 -0.000004454 38 1 -0.000000238 0.000001842 0.000001930 39 1 -0.000000450 0.000003434 0.000000843 40 1 0.000000263 -0.000001173 -0.000000139 41 1 -0.000000733 0.000004220 0.000000973 42 1 0.000000526 -0.000002800 0.000003765 43 1 0.000000710 -0.000004373 -0.000002348 44 1 -0.000000152 0.000001619 0.000006596 45 1 0.000000498 -0.000003060 -0.000002553 46 1 -0.000000255 0.000001649 -0.000000465 47 1 0.000000310 -0.000001826 -0.000002125 48 1 -0.000000492 0.000002933 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006596 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000075 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 3.41D-11 DEPred=-4.05D-11 R=-8.42D-01 Trust test=-8.42D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-9.52898705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987523D-03 Quartic linear search produced a step of -0.76578. Iteration 1 RMS(Cart)= 0.00003740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84320 0.00000 0.00001 0.00000 0.00001 -2.84318 D6 -0.75745 0.00000 0.00001 0.00000 0.00001 -0.75743 D7 1.35574 -0.00000 0.00001 0.00000 0.00001 1.35575 D8 3.03744 0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 -0.00000 0.00000 0.00982 D10 -1.02793 -0.00000 -0.00001 0.00000 -0.00001 -1.02794 D11 1.05843 -0.00000 -0.00001 0.00000 -0.00001 1.05842 D12 3.12155 -0.00000 -0.00001 0.00000 -0.00001 3.12154 D13 1.97340 -0.00000 -0.00002 -0.00000 -0.00002 1.97338 D14 -2.22343 -0.00000 -0.00002 -0.00000 -0.00002 -2.22345 D15 -0.16031 -0.00000 -0.00002 -0.00000 -0.00002 -0.16032 D16 -0.01599 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00000 0.00001 -3.02902 D19 0.11910 -0.00000 0.00000 0.00000 0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D25 3.13553 0.00000 -0.00000 0.00000 -0.00000 3.13553 D26 0.01436 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 0.00000 -0.00001 0.00000 -0.00001 -0.92118 D31 1.25051 0.00000 -0.00001 0.00000 -0.00001 1.25051 D32 -2.98702 0.00000 -0.00001 0.00000 -0.00001 -2.98703 D33 -2.99199 -0.00000 -0.00001 0.00000 -0.00001 -2.99199 D34 -0.82030 -0.00000 -0.00001 0.00000 -0.00001 -0.82030 D35 1.22536 -0.00000 -0.00001 0.00000 -0.00001 1.22535 D36 1.17485 -0.00000 -0.00001 0.00000 -0.00001 1.17484 D37 -2.93665 -0.00000 -0.00001 0.00000 -0.00001 -2.93665 D38 -0.89099 -0.00000 -0.00001 0.00000 -0.00001 -0.89100 D39 1.23015 -0.00000 -0.00001 -0.00000 -0.00001 1.23015 D40 -0.85399 -0.00000 -0.00001 -0.00000 -0.00001 -0.85400 D41 -2.96119 -0.00000 -0.00001 -0.00000 -0.00001 -2.96120 D42 -2.99823 0.00000 -0.00000 -0.00000 -0.00001 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00001 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00001 -0.90640 D45 -0.88803 0.00000 -0.00000 0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00001 -0.00000 -0.00001 -3.07155 D49 0.06360 -0.00000 -0.00001 -0.00000 -0.00001 0.06359 D50 1.14877 -0.00000 -0.00001 -0.00000 -0.00001 1.14876 D51 -1.99927 -0.00000 -0.00001 -0.00000 -0.00001 -1.99928 D52 -0.96993 0.00000 -0.00001 -0.00000 -0.00001 -0.96993 D53 2.16522 -0.00000 -0.00001 -0.00000 -0.00001 2.16520 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00001 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02058 D60 -3.12414 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00001 0.00000 -0.00001 1.92999 D64 -1.22227 -0.00000 -0.00001 0.00000 -0.00001 -1.22228 D65 -2.17095 -0.00000 -0.00001 0.00000 -0.00001 -2.17096 D66 0.95997 -0.00000 -0.00001 0.00000 -0.00001 0.95996 D67 -0.10474 -0.00000 -0.00001 0.00000 -0.00001 -0.10475 D68 3.02617 -0.00000 -0.00001 0.00000 -0.00001 3.02616 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92625 -0.00000 -0.00004 -0.00001 -0.00005 -2.92630 D90 0.21697 -0.00000 -0.00004 -0.00001 -0.00005 0.21692 D91 0.23002 -0.00000 -0.00005 -0.00001 -0.00006 0.22996 D92 -2.90995 -0.00000 -0.00005 -0.00001 -0.00006 -2.91001 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.298622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701259 2.596197 2 9 0 -3.549681 -0.999958 1.766492 3 9 0 -6.991855 -0.956898 -1.399013 4 8 0 -0.814834 0.236527 -1.265612 5 7 0 -2.119247 2.019138 0.700689 6 7 0 1.555789 -1.052665 0.249853 7 7 0 -1.848977 2.725769 -0.421583 8 7 0 -3.658828 3.572151 0.623478 9 7 0 8.633210 0.990225 -1.670495 10 6 0 -1.514161 -0.222350 -0.134561 11 6 0 -0.878707 -1.580824 0.288846 12 6 0 -1.367238 0.817533 1.004057 13 6 0 -2.998766 -0.433026 -0.467692 14 6 0 -0.818957 -2.561845 -0.886519 15 6 0 0.489517 -1.408358 0.897825 16 6 0 -3.943041 -0.806165 0.487320 17 6 0 -3.470919 -0.247432 -1.767010 18 6 0 2.659048 -0.984248 1.074819 19 6 0 -5.286132 -0.988493 0.208129 20 6 0 -4.810074 -0.419745 -2.100279 21 6 0 -3.203850 2.529766 1.300513 22 6 0 2.417615 -1.300343 2.383222 23 6 0 -5.695390 -0.787372 -1.100673 24 6 0 3.954103 -0.573983 0.498416 25 6 0 -2.799317 3.644587 -0.421991 26 6 0 5.152288 -0.726599 1.207328 27 6 0 3.990550 -0.017013 -0.785813 28 6 0 6.357727 -0.323925 0.655569 29 6 0 5.190590 0.387163 -1.349145 30 6 0 6.379797 0.236077 -0.627260 31 6 0 7.626002 0.652868 -1.204330 32 1 0 -1.530182 -1.997608 1.061714 33 1 0 -0.313095 1.081635 1.107594 34 1 0 -1.735286 0.429392 1.952633 35 1 0 -0.160355 -2.178873 -1.666812 36 1 0 -1.815119 -2.714654 -1.308426 37 1 0 -0.436386 -3.527052 -0.546643 38 1 0 -1.012761 1.183324 -1.366076 39 1 0 -2.758125 0.033445 -2.532432 40 1 0 -5.983028 -1.275012 0.985251 41 1 0 -5.163976 -0.273236 -3.113406 42 1 0 -3.613205 2.120658 2.212742 43 1 0 3.102533 -1.307167 3.218084 44 1 0 -2.866938 4.390548 -1.200617 45 1 0 5.152792 -1.174226 2.194875 46 1 0 3.064272 0.097157 -1.336139 47 1 0 7.280727 -0.446882 1.210480 48 1 0 5.210254 0.820065 -2.342829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755391 4.676627 0.000000 4 O 4.599871 4.266373 6.292666 0.000000 5 N 5.073744 3.506710 6.083407 2.957285 0.000000 6 N 2.560113 5.326237 8.705754 3.094916 4.810937 7 N 5.960630 4.643394 6.400515 2.824564 1.353465 8 N 7.159254 4.714082 5.975937 4.773190 2.188177 9 N 9.348026 12.813920 15.748259 9.486703 11.058776 10 C 3.851058 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107241 6.372498 2.392318 3.829919 12 C 3.663065 2.940687 6.368647 2.407097 1.449622 13 C 5.014810 2.369915 4.133590 2.419615 2.855131 14 C 3.920865 4.115193 6.398686 2.823937 5.019501 15 C 1.745041 4.151685 7.839018 3.014537 4.311872 16 C 5.234251 1.352246 3.588348 3.734388 3.369583 17 C 6.251325 3.613604 3.610506 2.745980 3.613017 18 C 2.534341 6.247158 9.962958 4.362999 5.656183 19 C 6.542590 2.333214 2.343799 4.864678 4.395181 20 C 7.400047 4.108181 2.353821 4.133921 4.586297 21 C 5.942892 3.577106 5.813196 4.189432 1.340483 22 C 1.715558 6.006598 10.146989 5.111232 5.867963 23 C 7.497707 3.587464 1.341106 4.989530 4.889806 24 C 3.981609 7.622090 11.115794 5.148931 6.606873 25 C 7.097828 5.188864 6.301239 4.032957 2.089257 26 C 4.705624 8.724200 12.422812 6.530665 7.789158 27 C 4.968941 8.020943 11.039593 4.835929 6.609480 28 C 6.079611 9.992393 13.521586 7.446521 8.794946 29 C 6.287201 9.382092 12.256466 6.007894 7.765235 30 C 6.759435 10.288458 13.446928 7.222895 8.785016 31 C 8.190469 11.681332 14.707515 8.451320 10.023257 32 H 2.775270 2.360169 6.080143 3.304471 4.075731 33 H 3.334498 3.904186 7.419200 2.568668 2.075251 34 H 3.346094 2.317266 6.386458 3.352839 2.059632 35 H 4.387977 4.966382 6.945094 2.534455 5.202462 36 H 4.787572 3.924794 5.467770 3.116388 5.151487 37 H 3.827532 4.629190 7.092700 3.850281 5.928581 38 H 5.212918 4.584284 6.350685 0.972467 2.488858 39 H 6.458472 4.491685 4.493316 2.328617 3.847624 40 H 6.949000 2.570441 2.608380 5.836211 5.085391 41 H 8.352867 5.191095 2.597629 4.752814 5.391908 42 H 5.822983 3.153001 5.825066 4.845593 2.128032 43 H 2.452441 6.815677 11.105717 6.150795 6.683455 44 H 8.043874 6.190915 6.756440 4.633707 3.130111 45 H 4.439282 8.714753 12.667112 7.041147 8.081628 46 H 4.898208 7.387446 10.111413 3.882249 5.891650 47 H 6.780240 10.858765 14.518132 8.493302 9.731426 48 H 7.108251 9.845581 12.366885 6.148382 8.026354 6 7 8 9 10 6 N 0.000000 7 N 5.130284 0.000000 8 N 6.980025 2.254789 0.000000 9 N 7.612557 10.698044 12.768040 0.000000 10 C 3.203403 2.980920 4.424076 10.334340 0.000000 11 C 2.491434 4.471339 5.864657 10.046187 1.558374 12 C 3.551134 2.430203 3.603352 10.353358 1.548997 13 C 4.652181 3.361863 4.203305 11.780290 1.536037 14 C 3.034532 5.407030 6.926100 10.127946 2.553819 15 C 1.297429 4.929543 6.487641 8.869567 2.546991 16 C 5.509472 4.205445 4.389643 12.885856 2.574302 17 C 5.475759 3.644282 4.509873 12.167623 2.548415 18 C 1.379286 6.027083 7.802566 6.864831 4.411209 19 C 6.842349 5.099638 4.860051 14.184239 3.864217 20 C 6.815271 4.634692 4.967841 13.523854 3.842662 21 C 6.049121 2.199935 1.323611 12.300938 3.533925 22 C 2.314163 6.502332 7.985052 7.766141 4.791677 23 C 7.380644 5.253400 5.111333 14.449683 4.328429 24 C 2.458217 6.738732 8.669648 5.389338 5.515997 25 C 6.440691 1.321883 1.355364 11.802843 4.085027 26 C 3.736025 7.974328 9.821196 4.831787 6.818833 27 C 2.841345 6.461857 8.566282 4.832337 5.546904 28 C 4.873836 8.821048 10.747642 3.509328 7.912095 29 C 4.223941 7.475624 9.609765 3.509784 6.841083 30 C 5.069639 8.599627 10.652123 2.595178 7.922593 31 C 6.470779 9.730614 11.798749 1.159995 9.244079 32 H 3.327950 4.961057 5.978746 10.940139 2.140765 33 H 2.963728 2.720384 4.198924 9.368165 2.164691 34 H 3.990880 3.305023 3.917091 10.997605 2.197736 35 H 2.808398 5.334562 7.110486 9.347191 2.829941 36 H 4.068594 5.512335 6.830478 11.091655 2.771302 37 H 3.275021 6.411616 7.883653 10.194431 3.500352 38 H 3.769393 1.992601 4.082461 9.652706 1.934929 39 H 5.246962 3.539893 4.826331 11.463895 2.713423 40 H 7.577863 5.922483 5.387743 15.027265 4.725764 41 H 7.554751 5.218157 5.569270 13.929849 4.711396 42 H 6.375062 3.227743 2.152829 12.896980 3.924984 43 H 3.356722 7.350455 8.732452 7.730756 5.807833 44 H 7.161909 2.101102 2.150392 12.001516 4.923952 45 H 4.091004 8.430930 10.131240 5.633759 7.126051 46 H 2.472445 5.646771 7.817656 5.649995 4.744252 47 H 5.836496 9.802083 11.669235 3.492063 8.899978 48 H 4.856360 7.560135 9.748516 3.492509 7.154079 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837935 4.492072 17 C 3.567078 3.638466 1.394848 3.628316 4.912651 18 C 3.672788 4.411621 5.890165 4.293271 2.217671 19 C 4.447782 4.387819 2.448943 4.861002 5.831816 20 C 4.744646 4.798007 2.438514 4.689438 6.168601 21 C 4.829774 2.528393 3.456407 6.032854 5.414050 22 C 3.915460 4.551111 6.182001 4.770534 2.436316 23 C 5.075507 5.073313 2.792492 5.193671 6.529371 24 C 4.941023 5.523465 7.021084 5.352732 3.585955 25 C 5.612393 3.475155 4.082744 6.531265 6.171758 26 C 6.160050 6.702976 8.326557 6.588482 4.722502 27 C 5.225903 5.710166 7.008909 5.442212 4.126465 28 C 7.353928 7.816614 9.424308 7.674054 5.972485 29 C 6.587288 6.980537 8.277392 6.710092 5.511158 30 C 7.538320 7.938252 9.403754 7.727719 6.302813 31 C 8.919026 9.261882 10.705489 9.041721 7.719918 32 H 1.093368 2.820442 2.635098 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624549 34 H 2.746431 1.088995 2.863236 4.224682 3.072408 35 H 2.167554 4.191486 3.541531 1.090542 2.755610 36 H 2.171109 4.245529 2.704381 1.092563 3.447506 37 H 2.163675 4.706014 4.018086 1.092474 2.726288 38 H 3.224477 2.424250 2.713649 3.780718 3.754850 39 H 3.754689 3.880221 2.130412 3.633860 4.938890 40 H 5.160677 5.067999 3.424296 5.641550 6.474508 41 H 5.625712 5.706005 3.422494 5.392212 7.024276 42 H 4.987968 2.864162 3.752807 6.272087 5.569137 43 H 4.950313 5.421727 7.181568 5.813782 3.495954 44 H 6.467522 4.458264 4.880720 7.254561 7.021150 45 H 6.338553 6.920690 8.607353 6.861651 4.845957 46 H 4.582934 5.062977 6.147822 4.727782 3.726465 47 H 8.289246 8.742349 10.415586 8.629910 6.866056 48 H 7.054462 7.380045 8.513189 7.064669 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796719 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135582 2.424634 0.000000 21 C 3.512282 4.146547 6.839065 4.231707 4.779639 22 C 6.655569 7.280652 1.367525 8.010992 8.550832 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900564 7.769797 1.475712 9.254082 9.142637 25 C 4.684458 4.172282 7.311656 5.295916 4.835141 26 C 9.124130 9.134330 2.510018 10.489404 10.501575 27 C 8.073753 7.529234 2.484028 9.380219 8.907356 28 C 10.313422 10.123093 3.780479 11.671388 11.503202 29 C 9.392542 8.694772 3.763652 10.680788 10.061242 30 C 10.435015 9.928213 4.269689 11.759734 11.305446 31 C 11.782750 11.147592 5.704849 13.092452 12.514360 32 H 2.751609 3.851138 4.310072 3.981719 4.821364 33 H 4.138241 4.472317 3.619749 5.461278 5.724282 34 H 2.923684 4.160079 4.698841 4.202642 5.157659 35 H 4.564353 3.834102 4.110073 5.586233 4.990222 36 H 3.375660 3.006520 5.356522 4.162631 3.855308 37 H 4.557294 4.631802 4.321656 5.525757 5.585543 38 H 3.997459 2.872342 4.913097 5.045453 4.186701 39 H 3.350802 1.082976 6.587392 3.865986 2.145374 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839261 2.163305 8.902049 3.399868 1.083115 42 H 3.413527 4.633197 7.090590 4.060046 5.146677 43 H 7.572858 8.317720 2.212360 8.918020 9.575064 44 H 5.568928 4.711311 8.037571 6.063921 5.265366 45 H 9.262040 9.535401 2.740324 10.627925 10.875490 46 H 7.296809 6.558438 2.673269 8.561112 7.928204 47 H 11.252778 11.158097 4.654791 12.618399 12.535922 48 H 9.717879 8.765494 4.630823 10.952277 10.099650 21 22 23 24 25 21 C 0.000000 22 C 6.887878 0.000000 23 C 4.793420 8.844294 0.000000 24 C 7.843017 2.537890 9.783422 0.000000 25 C 2.091290 7.716084 5.337613 8.015746 0.000000 26 C 8.968704 3.031558 11.090658 1.400534 9.219001 27 C 7.911905 3.763488 9.721627 1.400282 7.722823 28 C 9.999163 4.411650 12.189209 2.421700 10.038012 29 C 9.059695 4.946477 10.951979 2.422021 8.678079 30 C 10.041097 5.207924 12.127725 2.794161 9.793683 31 C 11.273096 6.619128 13.399423 4.229344 10.874269 32 H 4.832733 4.221098 4.846602 5.693979 5.970466 33 H 3.238945 3.841592 6.110543 4.617483 3.884541 34 H 2.644525 4.519290 5.146418 5.957404 4.136241 35 H 6.343435 4.880627 5.735277 4.918603 6.513555 36 H 6.019890 5.791768 4.337521 6.413351 6.495719 37 H 6.910563 4.657002 5.955663 5.393437 7.551913 38 H 3.704656 5.656264 5.087347 5.588757 3.184478 39 H 4.595842 7.261607 3.369154 7.389792 4.182823 40 H 4.722240 8.516207 2.161390 9.973717 6.026508 41 H 5.584048 9.420637 2.144255 9.811987 5.308923 42 H 1.080325 6.935641 4.875536 8.213657 3.150650 43 H 7.626900 1.079885 9.814546 2.942672 8.520672 44 H 3.135550 8.553166 5.900931 8.605805 1.080411 45 H 9.184384 2.744553 11.344309 2.162202 9.659451 46 H 7.222110 4.025521 8.807356 2.146585 6.913870 47 H 10.899307 5.074798 13.184725 3.404352 11.000563 48 H 9.327067 5.884770 11.093236 3.404991 8.707513 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435183 32 H 6.803828 6.149357 8.073740 7.527825 8.391052 33 H 5.757610 4.828393 6.832261 6.066993 6.965593 34 H 7.023566 6.362670 8.230840 7.672762 8.517499 35 H 6.212403 4.762332 7.163775 5.942900 7.048846 36 H 7.669820 6.423097 8.738894 7.661781 8.736558 37 H 6.492475 5.654674 7.606925 6.901301 7.786398 38 H 6.948241 5.177899 7.789926 6.254257 7.489529 39 H 8.782831 6.971215 9.663841 8.044089 9.336614 40 H 11.151024 10.207423 12.381740 11.535249 12.558783 41 H 11.193730 9.449269 12.122598 10.524533 11.819434 42 H 9.271009 8.448554 10.383654 9.653956 10.558284 43 H 2.929453 4.299332 4.257879 5.300030 5.282871 44 H 9.812817 8.162340 10.524548 8.998494 10.153348 45 H 1.084260 3.402124 2.131747 3.872911 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146742 3.872369 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279982 3.311366 0.000000 34 H 9.881805 2.593479 1.778241 0.000000 35 H 8.298193 3.058453 4.283873 4.731156 0.000000 36 H 10.024261 2.492570 4.743948 4.530552 1.775879 37 H 9.105295 2.474348 4.898132 4.856641 1.774418 38 H 8.656545 4.034875 2.572725 3.479122 3.481581 39 H 10.487022 4.307077 4.508510 4.617227 3.520236 40 H 13.918214 4.511744 6.141408 4.678048 6.461728 41 H 12.964790 5.797374 6.571420 6.157463 5.546198 42 H 11.838521 4.756466 3.632031 2.540594 6.742335 43 H 6.622783 5.156422 4.671944 5.293533 5.938730 44 H 11.138763 6.907503 4.774814 5.187907 7.120408 45 H 4.583627 6.828188 6.012238 7.076432 6.644657 46 H 4.597344 5.589879 4.283414 5.827706 3.960792 47 H 2.675813 8.947569 7.746811 9.088847 8.163841 48 H 2.675812 8.060005 6.517762 8.175827 6.188220 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815736 0.000000 39 H 3.152698 4.691585 2.393513 0.000000 40 H 4.970411 6.179289 6.022931 4.948348 0.000000 41 H 4.520323 6.286946 4.733636 2.493933 4.298068 42 H 6.245957 7.042940 4.522039 5.253979 4.318954 43 H 6.830345 5.623612 6.644751 8.319435 9.355960 44 H 7.183442 8.308047 3.708319 4.557402 6.825438 45 H 7.949705 6.655120 7.500164 9.294542 11.201778 46 H 5.631652 5.100275 4.219343 5.944366 9.440621 47 H 9.706806 8.492866 8.836185 10.724675 13.291491 48 H 7.932219 7.349031 6.309669 8.009357 11.864023 41 42 43 44 45 41 H 0.000000 42 H 6.041810 0.000000 43 H 10.463840 7.606697 0.000000 44 H 5.539497 4.166573 9.360740 0.000000 45 H 11.637239 9.364790 2.295254 10.334996 0.000000 46 H 8.426146 7.828014 4.765977 7.323306 4.294927 47 H 13.175613 11.237195 4.714643 11.497357 2.454826 48 H 10.460103 10.014899 6.315960 8.904719 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833777 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237962258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816795203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1382 815. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3296 2882. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000588 -0.000003486 -0.000002294 2 9 0.000000406 -0.000002293 -0.000000391 3 9 -0.000000341 0.000002004 0.000000453 4 8 -0.000000252 0.000001613 0.000000563 5 7 0.000000142 -0.000000896 0.000003547 6 7 0.000000099 -0.000000373 -0.000001669 7 7 0.000000128 0.000000653 0.000003877 8 7 0.000000416 -0.000000912 0.000005697 9 7 -0.000000241 0.000001930 -0.000000613 10 6 0.000000059 0.000000127 0.000000043 11 6 -0.000000017 -0.000000362 -0.000001729 12 6 0.000000327 -0.000001430 0.000001535 13 6 -0.000000117 0.000000707 0.000000297 14 6 -0.000000252 0.000001146 -0.000003067 15 6 0.000000095 -0.000001333 -0.000001860 16 6 0.000000088 -0.000000545 -0.000000032 17 6 -0.000000428 0.000002363 0.000000543 18 6 0.000000349 -0.000001547 -0.000001728 19 6 0.000000009 -0.000000186 0.000000035 20 6 -0.000000451 0.000002899 0.000000662 21 6 0.000000145 -0.000001492 0.000004109 22 6 0.000000471 -0.000003164 -0.000002173 23 6 -0.000000293 0.000001567 0.000000420 24 6 0.000000060 -0.000000773 -0.000001541 25 6 -0.000000166 0.000000704 0.000005727 26 6 0.000000226 -0.000001811 -0.000002029 27 6 -0.000000183 0.000000907 -0.000000765 28 6 0.000000171 -0.000001004 -0.000001749 29 6 -0.000000226 0.000001552 -0.000000605 30 6 -0.000000027 0.000000640 -0.000001125 31 6 -0.000000484 0.000001309 -0.000000686 32 1 0.000000169 -0.000001366 -0.000002178 33 1 0.000000310 -0.000001453 0.000001646 34 1 0.000000450 -0.000002584 0.000001093 35 1 -0.000000439 0.000002166 -0.000002705 36 1 -0.000000379 0.000001760 -0.000003044 37 1 -0.000000230 0.000000695 -0.000004421 38 1 -0.000000292 0.000001806 0.000001879 39 1 -0.000000549 0.000003405 0.000000812 40 1 0.000000207 -0.000001178 -0.000000187 41 1 -0.000000725 0.000004229 0.000000953 42 1 0.000000623 -0.000002861 0.000003702 43 1 0.000000685 -0.000004363 -0.000002335 44 1 -0.000000093 0.000001594 0.000006593 45 1 0.000000489 -0.000003009 -0.000002630 46 1 -0.000000283 0.000001593 -0.000000482 47 1 0.000000262 -0.000001794 -0.000002133 48 1 -0.000000507 0.000002844 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006593 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000092 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -4.32D-11 DEPred=-2.30D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.64742284D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00001 0.00001 3.12250 D5 -2.84318 0.00000 0.00000 0.00001 0.00001 -2.84317 D6 -0.75743 -0.00000 0.00000 0.00001 0.00001 -0.75742 D7 1.35575 -0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02795 D11 1.05842 0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 0.00000 -0.00001 -0.00001 3.12153 D13 1.97338 -0.00000 0.00000 -0.00001 -0.00001 1.97337 D14 -2.22345 0.00000 0.00000 -0.00001 -0.00001 -2.22346 D15 -0.16032 -0.00000 0.00000 -0.00001 -0.00001 -0.16033 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00001 -0.00001 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13553 -0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 0.00000 0.00000 -0.00001 -0.00001 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00001 -0.00001 1.22534 D36 1.17484 -0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00001 -0.00001 -0.89101 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07155 -0.00000 0.00000 -0.00001 -0.00001 -3.07156 D49 0.06359 -0.00000 0.00000 -0.00001 -0.00001 0.06357 D50 1.14876 -0.00000 0.00000 -0.00001 -0.00001 1.14875 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00001 -1.99930 D52 -0.96993 0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16520 0.00000 0.00000 -0.00001 -0.00001 2.16519 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02058 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 -0.00000 0.00000 -0.00002 -0.00002 1.92997 D64 -1.22228 -0.00000 0.00000 -0.00002 -0.00002 -1.22229 D65 -2.17096 -0.00000 0.00000 -0.00002 -0.00002 -2.17098 D66 0.95996 -0.00000 0.00000 -0.00002 -0.00002 0.95994 D67 -0.10475 -0.00000 0.00000 -0.00002 -0.00002 -0.10477 D68 3.02616 -0.00000 0.00000 -0.00002 -0.00002 3.02615 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00001 -0.00001 -3.12335 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00409 -0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92630 -0.00000 0.00000 -0.00007 -0.00007 -2.92638 D90 0.21692 -0.00000 0.00000 -0.00007 -0.00007 0.21684 D91 0.22996 -0.00000 0.00000 -0.00008 -0.00008 0.22988 D92 -2.91001 -0.00000 0.00000 -0.00008 -0.00008 -2.91009 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00001 -0.00001 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00001 -0.00001 -3.11920 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.631481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701235 2.596200 2 9 0 -3.549688 -1.000009 1.766473 3 9 0 -6.991846 -0.956890 -1.399049 4 8 0 -0.814831 0.236554 -1.265591 5 7 0 -2.119269 2.019131 0.700723 6 7 0 1.555795 -1.052663 0.249852 7 7 0 -1.848985 2.725783 -0.421533 8 7 0 -3.658860 3.572133 0.623511 9 7 0 8.633222 0.990166 -1.670534 10 6 0 -1.514163 -0.222342 -0.134551 11 6 0 -0.878702 -1.580818 0.288844 12 6 0 -1.367257 0.817526 1.004082 13 6 0 -2.998764 -0.433021 -0.467695 14 6 0 -0.818948 -2.561829 -0.886529 15 6 0 0.489521 -1.408350 0.897824 16 6 0 -3.943042 -0.806188 0.487304 17 6 0 -3.470911 -0.247397 -1.767011 18 6 0 2.659053 -0.984236 1.074820 19 6 0 -5.286130 -0.988516 0.208101 20 6 0 -4.810064 -0.419708 -2.100290 21 6 0 -3.203886 2.529742 1.300538 22 6 0 2.417616 -1.300319 2.383225 23 6 0 -5.695383 -0.787365 -1.100698 24 6 0 3.954110 -0.573982 0.498411 25 6 0 -2.799331 3.644596 -0.421940 26 6 0 5.152284 -0.726509 1.207360 27 6 0 3.990570 -0.017115 -0.785862 28 6 0 6.357724 -0.323850 0.655593 29 6 0 5.190612 0.387046 -1.349202 30 6 0 6.379807 0.236048 -0.627282 31 6 0 7.626013 0.652824 -1.204360 32 1 0 -1.530174 -1.997612 1.061709 33 1 0 -0.313116 1.081634 1.107634 34 1 0 -1.735313 0.429370 1.952649 35 1 0 -0.160348 -2.178846 -1.666820 36 1 0 -1.815110 -2.714637 -1.308437 37 1 0 -0.436374 -3.527037 -0.546663 38 1 0 -1.012756 1.183353 -1.366040 39 1 0 -2.758115 0.033503 -2.532422 40 1 0 -5.983028 -1.275058 0.985213 41 1 0 -5.163963 -0.273176 -3.113415 42 1 0 -3.613255 2.120616 2.212752 43 1 0 3.102531 -1.307139 3.218089 44 1 0 -2.866943 4.390569 -1.200554 45 1 0 5.152780 -1.174051 2.194945 46 1 0 3.064300 0.096989 -1.336217 47 1 0 7.280715 -0.446737 1.210535 48 1 0 5.210285 0.819867 -2.342921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755400 4.676627 0.000000 4 O 4.599857 4.266374 6.292665 0.000000 5 N 5.073724 3.506726 6.083399 2.957284 0.000000 6 N 2.560112 5.326244 8.705757 3.094918 4.810956 7 N 5.960602 4.643413 6.400518 2.824565 1.353465 8 N 7.159236 4.714103 5.975918 4.773185 2.188177 9 N 9.348030 12.813943 15.748253 9.486707 11.058829 10 C 3.851048 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107233 6.372503 2.392319 3.829920 12 C 3.663046 2.940694 6.368641 2.407097 1.449622 13 C 5.014808 2.369916 4.133589 2.419614 2.855129 14 C 3.920875 4.115173 6.398685 2.823943 5.019502 15 C 1.745041 4.151687 7.839024 3.014533 4.311874 16 C 5.234252 1.352246 3.588348 3.734388 3.369588 17 C 6.251326 3.613605 3.610506 2.745978 3.613003 18 C 2.534342 6.247167 9.962962 4.362994 5.656193 19 C 6.542596 2.333214 2.343800 4.864677 4.395182 20 C 7.400051 4.108181 2.353821 4.133919 4.586282 21 C 5.942878 3.577124 5.813175 4.189428 1.340483 22 C 1.715558 6.006604 10.146996 5.111218 5.867955 23 C 7.497713 3.587463 1.341107 4.989528 4.889798 24 C 3.981611 7.622104 11.115796 5.148929 6.606898 25 C 7.097803 5.188887 6.301237 4.032956 2.089256 26 C 4.705624 8.724204 12.422815 6.530654 7.789141 27 C 4.968946 8.020972 11.039593 4.835945 6.609566 28 C 6.079612 9.992401 13.521587 7.446512 8.794942 29 C 6.287206 9.382121 12.256464 6.007910 7.765324 30 C 6.759439 10.288478 13.446926 7.222898 8.785060 31 C 8.190473 11.681353 14.707511 8.451324 10.023306 32 H 2.775271 2.360158 6.080156 3.304473 4.075730 33 H 3.334468 3.904191 7.419196 2.568672 2.075251 34 H 3.346083 2.317271 6.386449 3.352840 2.059632 35 H 4.387985 4.966365 6.945087 2.534461 5.202465 36 H 4.787581 3.924766 5.467768 3.116396 5.151486 37 H 3.827551 4.629168 7.092703 3.850286 5.928582 38 H 5.212894 4.584292 6.350688 0.972467 2.488856 39 H 6.458470 4.491685 4.493316 2.328614 3.847605 40 H 6.949007 2.570440 2.608381 5.836211 5.085396 41 H 8.352872 5.191096 2.597628 4.752812 5.391890 42 H 5.822977 3.153016 5.825035 4.845589 2.128033 43 H 2.452440 6.815684 11.105723 6.150781 6.683443 44 H 8.043846 6.190939 6.756444 4.633706 3.130110 45 H 4.439281 8.714749 12.667119 7.041130 8.081573 46 H 4.898215 7.387485 10.111413 3.882284 5.891787 47 H 6.780239 10.858767 14.518133 8.493289 9.731399 48 H 7.108256 9.845618 12.366881 6.148407 8.026479 6 7 8 9 10 6 N 0.000000 7 N 5.130296 0.000000 8 N 6.980042 2.254789 0.000000 9 N 7.612556 10.698085 12.768104 0.000000 10 C 3.203411 2.980924 4.424074 10.334352 0.000000 11 C 2.491434 4.471341 5.864656 10.046184 1.558374 12 C 3.551155 2.430202 3.603351 10.353403 1.548997 13 C 4.652186 3.361870 4.203299 11.780296 1.536037 14 C 3.034527 5.407035 6.926097 10.127924 2.553819 15 C 1.297429 4.929540 6.487644 8.869566 2.546990 16 C 5.509477 4.205458 4.389648 12.885867 2.574302 17 C 5.475762 3.644277 4.509848 12.167618 2.548415 18 C 1.379286 6.027081 7.802576 6.864833 4.411211 19 C 6.842354 5.099649 4.860051 14.184246 3.864217 20 C 6.815274 4.634688 4.967813 13.523845 3.842662 21 C 6.049143 2.199936 1.323611 12.301004 3.533923 22 C 2.314162 6.502311 7.985045 7.766147 4.791672 23 C 7.380647 5.253404 5.111316 14.449680 4.328429 24 C 2.458217 6.738743 8.669673 5.389339 5.516004 25 C 6.440704 1.321883 1.355364 11.802891 4.085029 26 C 3.736031 7.974295 9.821174 4.831788 6.818829 27 C 2.841336 6.461936 8.566377 4.832337 5.546928 28 C 4.873840 8.821027 10.747636 3.509330 7.912094 29 C 4.223935 7.475706 9.609866 3.509783 6.841106 30 C 5.069638 8.599659 10.652173 2.595178 7.922605 31 C 6.470778 9.730651 11.798807 1.159995 9.244091 32 H 3.327949 4.961059 5.978745 10.940136 2.140766 33 H 2.963755 2.720380 4.198924 9.368221 2.164692 34 H 3.990906 3.305022 3.917091 10.997657 2.197735 35 H 2.808393 5.334568 7.110483 9.347167 2.829942 36 H 4.068590 5.512343 6.830471 11.091633 2.771302 37 H 3.275011 6.411621 7.883650 10.194399 3.500353 38 H 3.769393 1.992602 4.082457 9.652716 1.934930 39 H 5.246964 3.539879 4.826299 11.463883 2.713422 40 H 7.577868 5.922498 5.387751 15.027276 4.725764 41 H 7.554754 5.218147 5.569233 13.929833 4.711396 42 H 6.375088 3.227744 2.152828 12.897054 3.924980 43 H 3.356721 7.350430 8.732442 7.730768 5.807826 44 H 7.161917 2.101101 2.150392 12.001559 4.923955 45 H 4.091018 8.430858 10.131173 5.633759 7.126039 46 H 2.472429 5.646908 7.817803 5.649993 4.744291 47 H 5.836503 9.802038 11.669200 3.492066 8.899971 48 H 4.856350 7.560260 9.748662 3.492507 7.154110 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526747 2.528203 0.000000 14 C 1.532141 3.910894 3.075522 0.000000 15 C 1.507526 2.900593 3.870922 2.495300 0.000000 16 C 3.166957 3.088394 1.393893 3.837923 4.492075 17 C 3.567086 3.638458 1.394848 3.628326 4.912655 18 C 3.672789 4.411634 5.890168 4.293271 2.217672 19 C 4.447782 4.387818 2.448943 4.860992 5.831820 20 C 4.744654 4.797999 2.438514 4.689446 6.168606 21 C 4.829773 2.528394 3.456398 6.032850 5.414056 22 C 3.915460 4.551106 6.182000 4.770540 2.436317 23 C 5.075511 5.073308 2.792491 5.193670 6.529376 24 C 4.941023 5.523490 7.021088 5.352726 3.585955 25 C 5.612395 3.475154 4.082748 6.531268 6.171757 26 C 6.160058 6.702968 8.326556 6.588504 4.722508 27 C 5.225894 5.710239 7.008922 5.442166 4.126461 28 C 7.353933 7.816618 9.424307 7.674068 5.972489 29 C 6.587279 6.980609 8.277405 6.710047 5.511154 30 C 7.538319 7.938291 9.403761 7.727704 6.302814 31 C 8.919024 9.261925 10.705495 9.041702 7.719918 32 H 1.093368 2.820438 2.635105 2.149375 2.110274 33 H 2.842350 1.091645 3.462448 4.184182 2.624551 34 H 2.746431 1.088995 2.863231 4.224681 3.072418 35 H 2.167554 4.191491 3.541526 1.090542 2.755611 36 H 2.171109 4.245527 2.704377 1.092563 3.447506 37 H 2.163676 4.706015 4.018085 1.092474 2.726290 38 H 3.224477 2.424248 2.713654 3.780724 3.754842 39 H 3.754699 3.880211 2.130411 3.633879 4.938893 40 H 5.160675 5.067999 3.424296 5.641535 6.474512 41 H 5.625722 5.705995 3.422494 5.392226 7.024282 42 H 4.987967 2.864164 3.752794 6.272080 5.569147 43 H 4.950312 5.421719 7.181566 5.813789 3.495954 44 H 6.467524 4.458264 4.880726 7.254566 7.021147 45 H 6.338569 6.920652 8.607349 6.861702 4.845968 46 H 4.582917 5.063089 6.147844 4.727700 3.726456 47 H 8.289255 8.742334 10.415581 8.629938 6.866062 48 H 7.054448 7.380141 8.513206 7.064601 6.144346 16 17 18 19 20 16 C 0.000000 17 C 2.370040 0.000000 18 C 6.630575 6.796719 0.000000 19 C 1.383866 2.783046 7.992318 0.000000 20 C 2.756218 1.390718 8.135583 2.424634 0.000000 21 C 3.512282 4.146523 6.839082 4.231701 4.779612 22 C 6.655573 7.280650 1.367525 8.010999 8.550833 23 C 2.364911 2.384075 8.635290 1.385967 1.384972 24 C 7.900572 7.769796 1.475712 9.254088 9.142636 25 C 4.684472 4.172270 7.311657 5.295927 4.835129 26 C 9.124132 9.134327 2.510019 10.489407 10.501574 27 C 8.073771 7.529235 2.484028 9.380232 8.907354 28 C 10.313425 10.123089 3.780480 11.671391 11.503198 29 C 9.392560 8.694772 3.763653 10.680800 10.061237 30 C 10.435026 9.928210 4.269690 11.759742 11.305441 31 C 11.782762 11.147588 5.704851 13.092459 12.514353 32 H 2.751611 3.851152 4.310072 3.981725 4.821379 33 H 4.138241 4.472312 3.619763 5.461277 5.724277 34 H 2.923680 4.160070 4.698863 4.202637 5.157649 35 H 4.564341 3.834106 4.110073 5.586220 4.990222 36 H 3.375642 3.006534 5.356523 4.162615 3.855319 37 H 4.557282 4.631815 4.321655 5.525748 5.585554 38 H 3.997466 2.872343 4.913086 5.045460 4.186702 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647437 1.082440 3.409956 41 H 3.839261 2.163305 8.902049 3.399868 1.083115 42 H 3.413520 4.633169 7.090616 4.060030 5.146643 43 H 7.572862 8.317717 2.212361 8.918026 9.575064 44 H 5.568944 4.711303 8.037567 6.063937 5.265359 45 H 9.262038 9.535399 2.740326 10.627927 10.875493 46 H 7.296835 6.558443 2.673270 8.561129 7.928202 47 H 11.252777 11.158091 4.654792 12.618399 12.535918 48 H 9.717902 8.765494 4.630823 10.952292 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887878 0.000000 23 C 4.793400 8.844298 0.000000 24 C 7.843049 2.537892 9.783424 0.000000 25 C 2.091290 7.716066 5.337612 8.015760 0.000000 26 C 8.968692 3.031555 11.090659 1.400534 9.218967 27 C 7.912000 3.763497 9.721630 1.400282 7.722908 28 C 9.999166 4.411650 12.189208 2.421701 10.037992 29 C 9.059794 4.946485 10.951980 2.422021 8.678170 30 C 10.041150 5.207929 12.127726 2.794162 9.793720 31 C 11.273156 6.619133 13.399421 4.229345 10.874313 32 H 4.832731 4.221098 4.846614 5.693978 5.970468 33 H 3.238947 3.841579 6.110539 4.617514 3.884538 34 H 2.644526 4.519296 5.146409 5.957437 4.136241 35 H 6.343432 4.880632 5.735270 4.918595 6.513558 36 H 6.019881 5.791773 4.337517 6.413345 6.495723 37 H 6.910560 4.657013 5.955664 5.393427 7.551916 38 H 3.704652 5.656241 5.087351 5.588753 3.184476 39 H 4.595813 7.261602 3.369155 7.389787 4.182800 40 H 4.722241 8.516215 2.161390 9.973725 6.026525 41 H 5.584015 9.420637 2.144255 9.811983 5.308903 42 H 1.080325 6.935652 4.875507 8.213698 3.150649 43 H 7.626897 1.079885 9.814550 2.942677 8.520650 44 H 3.135550 8.553142 5.900936 8.605813 1.080411 45 H 9.184330 2.744543 11.344313 2.162203 9.659374 46 H 7.222252 4.025533 8.807361 2.146585 6.914014 47 H 10.899284 5.074794 13.184724 3.404352 11.000514 48 H 9.327204 5.884780 11.093237 3.404991 8.707652 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407840 1.399907 1.399341 0.000000 31 C 3.719985 3.720270 2.453951 2.454139 1.435183 32 H 6.803834 6.149349 8.073744 7.527818 8.391051 33 H 5.757598 4.828488 6.832265 6.067085 6.965643 34 H 7.023568 6.362745 8.230853 7.672838 8.517546 35 H 6.212427 4.762278 7.163789 5.942849 7.048829 36 H 7.669841 6.423054 8.738907 7.661738 8.736543 37 H 6.492507 5.654608 7.606943 6.901237 7.786375 38 H 6.948214 5.177934 7.789906 6.254291 7.489535 39 H 8.782824 6.971211 9.663833 8.044082 9.336606 40 H 11.151029 10.207438 12.381745 11.535264 12.558793 41 H 11.193728 9.449261 12.122592 10.524521 11.819424 42 H 9.271009 8.448652 10.383669 9.654058 10.558346 43 H 2.929445 4.299348 4.257878 5.300046 5.282881 44 H 9.812774 8.162421 10.524519 8.998582 10.153378 45 H 1.084260 3.402124 2.131745 3.872910 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156860 31 32 33 34 35 31 C 0.000000 32 H 9.797736 0.000000 33 H 8.280035 3.311359 0.000000 34 H 9.881855 2.593472 1.778241 0.000000 35 H 8.298171 3.058453 4.283885 4.731158 0.000000 36 H 10.024242 2.492570 4.743950 4.530544 1.775879 37 H 9.105267 2.474348 4.898136 4.856640 1.774418 38 H 8.656554 4.034876 2.572723 3.479120 3.481588 39 H 10.487012 4.307093 4.508504 4.617217 3.520249 40 H 13.918225 4.511746 6.141408 4.678044 6.461711 41 H 12.964777 5.797392 6.571413 6.157452 5.546204 42 H 11.838590 4.756462 3.632035 2.540597 6.742330 43 H 6.622794 5.156422 4.671927 5.293537 5.938736 44 H 11.138801 6.907507 4.774810 5.187907 7.120413 45 H 4.583626 6.828203 6.012187 7.076404 6.644711 46 H 4.597343 5.589865 4.283559 5.827813 3.960692 47 H 2.675815 8.947576 7.746792 9.088842 8.163871 48 H 2.675812 8.059992 6.517884 8.175924 6.188141 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980128 4.815742 0.000000 39 H 3.152725 4.691606 2.393508 0.000000 40 H 4.970389 6.179274 6.022938 4.948349 0.000000 41 H 4.520342 6.286964 4.733636 2.493934 4.298068 42 H 6.245941 7.042934 4.522036 5.253949 4.318945 43 H 6.830350 5.623624 6.644725 8.319427 9.355969 44 H 7.183450 8.308051 3.708319 4.557382 6.825460 45 H 7.949754 6.655193 7.500120 9.294539 11.201781 46 H 5.631577 5.100164 4.219415 5.944363 9.440641 47 H 9.706834 8.492906 8.836153 10.724666 13.291493 48 H 7.932153 7.348936 6.309727 8.009349 11.864040 41 42 43 44 45 41 H 0.000000 42 H 6.041770 0.000000 43 H 10.463839 7.606707 0.000000 44 H 5.539481 4.166573 9.360711 0.000000 45 H 11.637244 9.364749 2.295225 10.334910 0.000000 46 H 8.426136 7.828154 4.765998 7.323447 4.294927 47 H 13.175609 11.237185 4.714635 11.497297 2.454823 48 H 10.460086 10.015036 6.315980 8.904859 4.956939 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478155 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833779 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9231785351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8810618397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000003 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2293 1677. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000681 -0.000003410 -0.000002128 2 9 0.000000445 -0.000002253 -0.000000422 3 9 -0.000000172 0.000001992 0.000000537 4 8 0.000000011 0.000001485 0.000000874 5 7 0.000000627 -0.000001000 0.000003193 6 7 0.000000149 -0.000000211 -0.000001910 7 7 -0.000000216 0.000000754 0.000004598 8 7 0.000000400 -0.000000265 0.000005950 9 7 -0.000000242 0.000001990 -0.000000563 10 6 -0.000000060 0.000000311 -0.000000133 11 6 -0.000000009 -0.000000500 -0.000001852 12 6 0.000000264 -0.000001240 0.000001832 13 6 -0.000000086 0.000000601 0.000000392 14 6 -0.000000260 0.000001278 -0.000002967 15 6 0.000000103 -0.000001290 -0.000001866 16 6 -0.000000216 -0.000000648 -0.000000199 17 6 -0.000000335 0.000002293 0.000000663 18 6 0.000000166 -0.000001718 -0.000001894 19 6 0.000000406 -0.000000159 0.000000299 20 6 -0.000000560 0.000002900 0.000000695 21 6 0.000000183 -0.000001898 0.000004041 22 6 0.000000413 -0.000003194 -0.000002156 23 6 -0.000000559 0.000001613 0.000000135 24 6 0.000000070 -0.000000674 -0.000001543 25 6 -0.000000155 0.000000443 0.000004987 26 6 0.000000173 -0.000001924 -0.000001903 27 6 -0.000000177 0.000000857 -0.000000685 28 6 0.000000411 -0.000001055 -0.000001671 29 6 -0.000000546 0.000001731 -0.000000835 30 6 -0.000000259 0.000000521 -0.000000816 31 6 -0.000000150 0.000001311 -0.000000916 32 1 0.000000092 -0.000001293 -0.000002243 33 1 0.000000266 -0.000001508 0.000001636 34 1 0.000000541 -0.000002597 0.000001092 35 1 -0.000000397 0.000002184 -0.000002808 36 1 -0.000000341 0.000001770 -0.000003033 37 1 -0.000000221 0.000000720 -0.000004404 38 1 -0.000000357 0.000001711 0.000001924 39 1 -0.000000712 0.000003322 0.000000748 40 1 0.000000121 -0.000001151 -0.000000229 41 1 -0.000000692 0.000004206 0.000000927 42 1 0.000000671 -0.000002961 0.000003736 43 1 0.000000691 -0.000004373 -0.000002306 44 1 -0.000000130 0.000001666 0.000006570 45 1 0.000000486 -0.000003080 -0.000002722 46 1 -0.000000300 0.000001663 -0.000000459 47 1 0.000000274 -0.000001839 -0.000002187 48 1 -0.000000491 0.000002917 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000095 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -1.88D-10 DEPred=-5.63D-11 R= 3.34D+00 Trust test= 3.34D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.29424064D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987530D-03 Quartic linear search produced a step of -0.06525. Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64663 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25128 -0.00000 -0.00000 0.00000 0.00000 2.25128 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 0.00000 0.00000 3.12250 D5 -2.84317 -0.00000 -0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75742 -0.00000 -0.00000 -0.00000 -0.00001 -0.75743 D7 1.35576 0.00000 -0.00000 -0.00000 -0.00000 1.35576 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 -0.00000 0.00000 -1.02795 D11 1.05841 0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12153 -0.00000 0.00000 -0.00000 -0.00000 3.12153 D13 1.97337 0.00000 0.00000 -0.00000 -0.00000 1.97337 D14 -2.22346 0.00000 0.00000 -0.00000 -0.00000 -2.22346 D15 -0.16033 -0.00000 0.00000 -0.00000 -0.00000 -0.16034 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 -0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 -0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00000 -0.00000 -2.98704 D33 -2.99200 0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22534 0.00000 0.00000 -0.00000 -0.00000 1.22534 D36 1.17484 0.00000 0.00000 -0.00000 -0.00000 1.17483 D37 -2.93666 -0.00000 0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89101 0.00000 0.00000 -0.00000 -0.00000 -0.89101 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20380 -0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06357 -0.00000 0.00000 0.00001 0.00001 0.06358 D50 1.14875 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99930 0.00000 0.00000 0.00001 0.00001 -1.99929 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16519 0.00000 0.00000 0.00001 0.00001 2.16520 D54 1.11856 -0.00000 -0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.92997 0.00000 0.00000 0.00000 0.00000 1.92998 D64 -1.22229 0.00000 0.00000 -0.00000 0.00000 -1.22229 D65 -2.17098 0.00000 0.00000 0.00000 0.00000 -2.17098 D66 0.95994 -0.00000 0.00000 -0.00000 -0.00000 0.95994 D67 -0.10477 0.00000 0.00000 0.00000 0.00000 -0.10477 D68 3.02615 0.00000 0.00000 -0.00000 0.00000 3.02615 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12335 0.00000 0.00000 -0.00000 0.00000 -3.12335 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92638 0.00000 0.00000 -0.00000 0.00000 -2.92638 D90 0.21684 0.00000 0.00000 -0.00000 0.00000 0.21684 D91 0.22988 0.00000 0.00001 -0.00000 0.00000 0.22988 D92 -2.91009 0.00000 0.00001 -0.00000 0.00000 -2.91009 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11920 0.00000 0.00000 0.00000 0.00000 -3.11920 D105 3.13283 -0.00000 -0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 -0.00000 0.00000 0.00000 -0.00620 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01140 -0.00000 -0.00000 0.00000 -0.00000 -0.01140 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.062733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701235 2.596201 2 9 0 -3.549693 -0.999999 1.766474 3 9 0 -6.991842 -0.956906 -1.399058 4 8 0 -0.814829 0.236559 -1.265586 5 7 0 -2.119270 2.019136 0.700727 6 7 0 1.555793 -1.052657 0.249854 7 7 0 -1.848984 2.725789 -0.421528 8 7 0 -3.658859 3.572140 0.623515 9 7 0 8.633222 0.990162 -1.670536 10 6 0 -1.514164 -0.222338 -0.134548 11 6 0 -0.878703 -1.580813 0.288847 12 6 0 -1.367259 0.817530 1.004086 13 6 0 -2.998764 -0.433020 -0.467695 14 6 0 -0.818949 -2.561823 -0.886527 15 6 0 0.489520 -1.408345 0.897826 16 6 0 -3.943044 -0.806185 0.487303 17 6 0 -3.470909 -0.247405 -1.767013 18 6 0 2.659052 -0.984235 1.074819 19 6 0 -5.286131 -0.988518 0.208097 20 6 0 -4.810060 -0.419722 -2.100295 21 6 0 -3.203888 2.529746 1.300539 22 6 0 2.417618 -1.300322 2.383224 23 6 0 -5.695381 -0.787376 -1.100704 24 6 0 3.954109 -0.573983 0.498411 25 6 0 -2.799330 3.644601 -0.421937 26 6 0 5.152285 -0.726515 1.207356 27 6 0 3.990568 -0.017110 -0.785860 28 6 0 6.357725 -0.323857 0.655588 29 6 0 5.190609 0.387050 -1.349202 30 6 0 6.379806 0.236046 -0.627284 31 6 0 7.626013 0.652820 -1.204364 32 1 0 -1.530176 -1.997607 1.061711 33 1 0 -0.313118 1.081637 1.107639 34 1 0 -1.735315 0.429374 1.952653 35 1 0 -0.160348 -2.178841 -1.666816 36 1 0 -1.815110 -2.714632 -1.308435 37 1 0 -0.436374 -3.527031 -0.546659 38 1 0 -1.012756 1.183356 -1.366037 39 1 0 -2.758112 0.033492 -2.532425 40 1 0 -5.983031 -1.275058 0.985209 41 1 0 -5.163955 -0.273197 -3.113422 42 1 0 -3.613257 2.120618 2.212753 43 1 0 3.102534 -1.307147 3.218087 44 1 0 -2.866940 4.390576 -1.200550 45 1 0 5.152782 -1.174061 2.194940 46 1 0 3.064297 0.096998 -1.336213 47 1 0 7.280717 -0.446750 1.210527 48 1 0 5.210282 0.819876 -2.342919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447624 0.000000 3 F 8.755400 4.676627 0.000000 4 O 4.599855 4.266374 6.292667 0.000000 5 N 5.073727 3.506723 6.083410 2.957285 0.000000 6 N 2.560113 5.326246 8.705754 3.094913 4.810955 7 N 5.960605 4.643410 6.400531 2.824567 1.353465 8 N 7.159240 4.714099 5.975938 4.773187 2.188177 9 N 9.348030 12.813946 15.748251 9.486705 11.058832 10 C 3.851050 2.891716 5.669527 1.406735 2.467396 11 C 2.834481 3.107235 6.372499 2.392317 3.829919 12 C 3.663049 2.940692 6.368647 2.407097 1.449622 13 C 5.014810 2.369915 4.133590 2.419615 2.855134 14 C 3.920873 4.115175 6.398676 2.823941 5.019502 15 C 1.745042 4.151691 7.839021 3.014529 4.311874 16 C 5.234257 1.352246 3.588348 3.734389 3.369591 17 C 6.251325 3.613604 3.610506 2.745980 3.613014 18 C 2.534342 6.247172 9.962960 4.362991 5.656196 19 C 6.542599 2.333214 2.343800 4.864678 4.395188 20 C 7.400051 4.108181 2.353821 4.133922 4.586295 21 C 5.942882 3.577118 5.813188 4.189428 1.340483 22 C 1.715557 6.006611 10.146996 5.111216 5.867959 23 C 7.497714 3.587463 1.341106 4.989531 4.889809 24 C 3.981611 7.622107 11.115793 5.148926 6.606900 25 C 7.097807 5.188883 6.301253 4.032957 2.089257 26 C 4.705624 8.724209 12.422813 6.530651 7.789145 27 C 4.968945 8.020973 11.039590 4.835941 6.609565 28 C 6.079612 9.992405 13.521585 7.446510 8.794947 29 C 6.287205 9.382122 12.256460 6.007906 7.765323 30 C 6.759438 10.288481 13.446923 7.222895 8.785062 31 C 8.190473 11.681356 14.707508 8.451321 10.023309 32 H 2.775273 2.360161 6.080151 3.304472 4.075729 33 H 3.334470 3.904189 7.419200 2.568671 2.075250 34 H 3.346088 2.317269 6.386455 3.352840 2.059632 35 H 4.387983 4.966368 6.945079 2.534460 5.202466 36 H 4.787580 3.924769 5.467757 3.116396 5.151486 37 H 3.827547 4.629171 7.092692 3.850285 5.928582 38 H 5.212895 4.584290 6.350691 0.972467 2.488857 39 H 6.458469 4.491685 4.493315 2.328618 3.847618 40 H 6.949012 2.570441 2.608380 5.836212 5.085400 41 H 8.352870 5.191095 2.597628 4.752815 5.391904 42 H 5.822981 3.153008 5.825047 4.845588 2.128032 43 H 2.452439 6.815691 11.105724 6.150779 6.683449 44 H 8.043849 6.190936 6.756463 4.633708 3.130111 45 H 4.439281 8.714754 12.667117 7.041127 8.081579 46 H 4.898214 7.387485 10.111409 3.882279 5.891783 47 H 6.780239 10.858772 14.518131 8.493286 9.731405 48 H 7.108255 9.845619 12.366877 6.148403 8.026476 6 7 8 9 10 6 N 0.000000 7 N 5.130294 0.000000 8 N 6.980041 2.254789 0.000000 9 N 7.612556 10.698087 12.768107 0.000000 10 C 3.203409 2.980925 4.424075 10.334353 0.000000 11 C 2.491434 4.471342 5.864656 10.046184 1.558373 12 C 3.551155 2.430203 3.603352 10.353407 1.548998 13 C 4.652184 3.361874 4.203305 11.780296 1.536038 14 C 3.034525 5.407036 6.926097 10.127922 2.553818 15 C 1.297429 4.929539 6.487644 8.869566 2.546990 16 C 5.509477 4.205461 4.389652 12.885868 2.574302 17 C 5.475757 3.644290 4.509864 12.167615 2.548415 18 C 1.379286 6.027083 7.802579 6.864833 4.411212 19 C 6.842352 5.099655 4.860060 14.184246 3.864217 20 C 6.815269 4.634703 4.967833 13.523842 3.842662 21 C 6.049142 2.199935 1.323611 12.301008 3.533923 22 C 2.314163 6.502314 7.985051 7.766146 4.791673 23 C 7.380644 5.253416 5.111333 14.449679 4.328429 24 C 2.458217 6.738744 8.669676 5.389339 5.516004 25 C 6.440702 1.321883 1.355364 11.802894 4.085029 26 C 3.736031 7.974298 9.821180 4.831788 6.818830 27 C 2.841336 6.461934 8.566376 4.832338 5.546927 28 C 4.873840 8.821031 10.747641 3.509329 7.912095 29 C 4.223934 7.475704 9.609865 3.509784 6.841105 30 C 5.069638 8.599660 10.652175 2.595178 7.922605 31 C 6.470778 9.730652 11.798810 1.159995 9.244092 32 H 3.327950 4.961059 5.978745 10.940137 2.140765 33 H 2.963754 2.720380 4.198924 9.368225 2.164692 34 H 3.990907 3.305023 3.917092 10.997661 2.197736 35 H 2.808390 5.334569 7.110484 9.347164 2.829942 36 H 4.068588 5.512344 6.830472 11.091630 2.771301 37 H 3.275010 6.411621 7.883651 10.194396 3.500352 38 H 3.769391 1.992604 4.082458 9.652717 1.934929 39 H 5.246958 3.539896 4.826316 11.463881 2.713424 40 H 7.577868 5.922502 5.387757 15.027277 4.725764 41 H 7.554747 5.218165 5.569258 13.929828 4.711396 42 H 6.375087 3.227743 2.152829 12.897059 3.924979 43 H 3.356722 7.350435 8.732450 7.730768 5.807828 44 H 7.161915 2.101101 2.150392 12.001560 4.923956 45 H 4.091017 8.430863 10.131181 5.633758 7.126041 46 H 2.472428 5.646904 7.817799 5.649994 4.744289 47 H 5.836503 9.802043 11.669207 3.492064 8.899973 48 H 4.856350 7.560256 9.748659 3.492509 7.154109 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910894 3.075519 0.000000 15 C 1.507526 2.900593 3.870921 2.495299 0.000000 16 C 3.166957 3.088395 1.393893 3.837921 4.492076 17 C 3.567081 3.638464 1.394848 3.628317 4.912652 18 C 3.672788 4.411637 5.890168 4.293268 2.217672 19 C 4.447780 4.387820 2.448943 4.860988 5.831820 20 C 4.744649 4.798005 2.438515 4.689435 6.168602 21 C 4.829772 2.528394 3.456401 6.032849 5.414056 22 C 3.915460 4.551111 6.182002 4.770536 2.436316 23 C 5.075508 5.073313 2.792492 5.193662 6.529374 24 C 4.941022 5.523493 7.021088 5.352723 3.585955 25 C 5.612395 3.475155 4.082752 6.531268 6.171757 26 C 6.160057 6.702973 8.326556 6.588500 4.722508 27 C 5.225894 5.710240 7.008921 5.442164 4.126460 28 C 7.353933 7.816623 9.424307 7.674064 5.972489 29 C 6.587279 6.980609 8.277403 6.710045 5.511154 30 C 7.538318 7.938294 9.403760 7.727700 6.302814 31 C 8.919024 9.261928 10.705494 9.041699 7.719918 32 H 1.093368 2.820436 2.635103 2.149375 2.110275 33 H 2.842349 1.091645 3.462449 4.184180 2.624550 34 H 2.746431 1.088995 2.863234 4.224680 3.072419 35 H 2.167554 4.191491 3.541523 1.090542 2.755610 36 H 2.171109 4.245526 2.704373 1.092563 3.447505 37 H 2.163675 4.706014 4.018082 1.092474 2.726289 38 H 3.224476 2.424249 2.713654 3.780723 3.754840 39 H 3.754694 3.880218 2.130412 3.633868 4.938889 40 H 5.160675 5.068001 3.424297 5.641534 6.474512 41 H 5.625716 5.706002 3.422495 5.392213 7.024276 42 H 4.987965 2.864162 3.752795 6.272077 5.569146 43 H 4.950312 5.421725 7.181568 5.813784 3.495954 44 H 6.467525 4.458264 4.880731 7.254566 7.021146 45 H 6.338568 6.920657 8.607349 6.861697 4.845968 46 H 4.582917 5.063087 6.147842 4.727700 3.726455 47 H 8.289254 8.742340 10.415582 8.629933 6.866062 48 H 7.054448 7.380141 8.513204 7.064601 6.144346 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630577 6.796716 0.000000 19 C 1.383866 2.783045 7.992319 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512284 4.146534 6.839085 4.231707 4.779626 22 C 6.655577 7.280649 1.367525 8.011001 8.550832 23 C 2.364911 2.384075 8.635289 1.385967 1.384972 24 C 7.900574 7.769793 1.475712 9.254089 9.142632 25 C 4.684474 4.172284 7.311659 5.295934 4.835147 26 C 9.124134 9.134325 2.510019 10.489408 10.501571 27 C 8.073771 7.529232 2.484028 9.380231 8.907350 28 C 10.313428 10.123086 3.780480 11.671392 11.503195 29 C 9.392559 8.694768 3.763653 10.680798 10.061233 30 C 10.435027 9.928207 4.269690 11.759741 11.305437 31 C 11.782762 11.147585 5.704850 13.092459 12.514349 32 H 2.751611 3.851147 4.310073 3.981723 4.821374 33 H 4.138242 4.472317 3.619766 5.461279 5.724282 34 H 2.923683 4.160075 4.698867 4.202640 5.157655 35 H 4.564340 3.834097 4.110069 5.586217 4.990213 36 H 3.375640 3.006522 5.356520 4.162611 3.855306 37 H 4.557281 4.631805 4.321651 5.525744 5.585542 38 H 3.997465 2.872346 4.913086 5.045460 4.186706 39 H 3.350802 1.082976 6.587385 3.865986 2.145374 40 H 2.151581 3.865431 8.647439 1.082440 3.409956 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413520 4.633177 7.090619 4.060034 5.146654 43 H 7.572867 8.317717 2.212361 8.918030 9.575064 44 H 5.568947 4.711318 8.037568 6.063945 5.265379 45 H 9.262041 9.535397 2.740327 10.627928 10.875490 46 H 7.296833 6.558439 2.673269 8.561127 7.928198 47 H 11.252779 11.158088 4.654792 12.618401 12.535915 48 H 9.717900 8.765490 4.630823 10.952289 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887885 0.000000 23 C 4.793412 8.844299 0.000000 24 C 7.843052 2.537892 9.783423 0.000000 25 C 2.091291 7.716071 5.337626 8.015762 0.000000 26 C 8.968698 3.031554 11.090658 1.400534 9.218972 27 C 7.912000 3.763496 9.721628 1.400282 7.722907 28 C 9.999173 4.411650 12.189207 2.421701 10.037997 29 C 9.059794 4.946484 10.951977 2.422022 8.678168 30 C 10.041154 5.207929 12.127723 2.794162 9.793721 31 C 11.273160 6.619133 13.399419 4.229345 10.874315 32 H 4.832730 4.221099 4.846610 5.693979 5.970468 33 H 3.238947 3.841584 6.110543 4.617517 3.884538 34 H 2.644527 4.519302 5.146415 5.957440 4.136242 35 H 6.343432 4.880628 5.735264 4.918591 6.513558 36 H 6.019880 5.791770 4.337508 6.413342 6.495723 37 H 6.910559 4.657008 5.955655 5.393423 7.551916 38 H 3.704653 5.656243 5.087353 5.588753 3.184478 39 H 4.595825 7.261600 3.369154 7.389783 4.182818 40 H 4.722245 8.516219 2.161390 9.973727 6.026530 41 H 5.584032 9.420635 2.144255 9.811978 5.308925 42 H 1.080325 6.935657 4.875517 8.213700 3.150650 43 H 7.626906 1.079885 9.814552 2.942677 8.520656 44 H 3.135550 8.553146 5.900951 8.605814 1.080411 45 H 9.184338 2.744543 11.344313 2.162203 9.659381 46 H 7.222248 4.025532 8.807358 2.146585 6.914009 47 H 10.899292 5.074794 13.184723 3.404353 11.000520 48 H 9.327202 5.884780 11.093234 3.404991 8.707648 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435183 32 H 6.803835 6.149350 8.073745 7.527818 8.391051 33 H 5.757603 4.828488 6.832270 6.067086 6.965646 34 H 7.023573 6.362746 8.230858 7.672839 8.517549 35 H 6.212422 4.762276 7.163784 5.942846 7.048824 36 H 7.669837 6.423053 8.738903 7.661736 8.736539 37 H 6.492501 5.654607 7.606938 6.901235 7.786371 38 H 6.948215 5.177932 7.789907 6.254289 7.489535 39 H 8.782821 6.971207 9.663830 8.044078 9.336602 40 H 11.151031 10.207438 12.381748 11.535264 12.558794 41 H 11.193723 9.449255 12.122587 10.524515 11.819418 42 H 9.271015 8.448652 10.383675 9.654058 10.558349 43 H 2.929445 4.299348 4.257878 5.300046 5.282881 44 H 9.812778 8.162419 10.524523 8.998579 10.153378 45 H 1.084260 3.402124 2.131745 3.872911 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280039 3.311357 0.000000 34 H 9.881859 2.593472 1.778241 0.000000 35 H 8.298167 3.058454 4.283884 4.731159 0.000000 36 H 10.024238 2.492570 4.743949 4.530545 1.775879 37 H 9.105263 2.474347 4.898134 4.856639 1.774418 38 H 8.656555 4.034875 2.572724 3.479121 3.481586 39 H 10.487009 4.307088 4.508510 4.617224 3.520238 40 H 13.918226 4.511745 6.141410 4.678047 6.461710 41 H 12.964771 5.797386 6.571419 6.157459 5.546191 42 H 11.838594 4.756459 3.632034 2.540596 6.742328 43 H 6.622794 5.156422 4.671933 5.293544 5.938731 44 H 11.138801 6.907507 4.774811 5.187908 7.120413 45 H 4.583626 6.828203 6.012193 7.076410 6.644704 46 H 4.597343 5.589866 4.283557 5.827812 3.960692 47 H 2.675814 8.947577 7.746798 9.088849 8.163865 48 H 2.675812 8.059993 6.517884 8.175924 6.188140 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980126 4.815740 0.000000 39 H 3.152712 4.691594 2.393515 0.000000 40 H 4.970386 6.179272 6.022938 4.948348 0.000000 41 H 4.520326 6.286949 4.733641 2.493933 4.298068 42 H 6.245938 7.042931 4.522035 5.253958 4.318948 43 H 6.830347 5.623617 6.644728 8.319427 9.355975 44 H 7.183451 8.308052 3.708320 4.557402 6.825465 45 H 7.949749 6.655186 7.500122 9.294536 11.201784 46 H 5.631576 5.100166 4.219411 5.944359 9.440640 47 H 9.706829 8.492899 8.836155 10.724663 13.291496 48 H 7.932151 7.348937 6.309724 8.009345 11.864039 41 42 43 44 45 41 H 0.000000 42 H 6.041784 0.000000 43 H 10.463838 7.606715 0.000000 44 H 5.539507 4.166574 9.360717 0.000000 45 H 11.637239 9.364757 2.295225 10.334916 0.000000 46 H 8.426130 7.828150 4.765997 7.323441 4.294927 47 H 13.175603 11.237193 4.714635 11.497302 2.454823 48 H 10.460080 10.015034 6.315980 8.904854 4.956939 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9227902115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8806735324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2802 2463. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000558 -0.000003490 -0.000002324 2 9 0.000000398 -0.000002301 -0.000000363 3 9 -0.000000336 0.000002068 0.000000499 4 8 -0.000000339 0.000001704 0.000000628 5 7 0.000000107 -0.000000977 0.000003227 6 7 0.000000146 -0.000000498 -0.000001607 7 7 0.000000046 0.000000524 0.000004062 8 7 0.000000232 -0.000000860 0.000005612 9 7 -0.000000437 0.000001932 -0.000000559 10 6 0.000000012 0.000000131 0.000000133 11 6 -0.000000027 -0.000000390 -0.000001790 12 6 0.000000288 -0.000001310 0.000001503 13 6 -0.000000142 0.000000699 0.000000164 14 6 -0.000000246 0.000001115 -0.000003096 15 6 0.000000158 -0.000001343 -0.000001797 16 6 0.000000076 -0.000000540 -0.000000038 17 6 -0.000000339 0.000002382 0.000000680 18 6 0.000000172 -0.000001615 -0.000001818 19 6 0.000000097 -0.000000178 0.000000071 20 6 -0.000000499 0.000002919 0.000000684 21 6 0.000000483 -0.000001505 0.000004261 22 6 0.000000494 -0.000003062 -0.000002096 23 6 -0.000000305 0.000001548 0.000000351 24 6 0.000000137 -0.000000753 -0.000001555 25 6 -0.000000045 0.000000625 0.000005692 26 6 0.000000315 -0.000001849 -0.000002104 27 6 -0.000000177 0.000000998 -0.000000809 28 6 0.000000093 -0.000001081 -0.000001660 29 6 -0.000000371 0.000001548 -0.000000585 30 6 -0.000000230 0.000000615 -0.000001033 31 6 -0.000000034 0.000001378 -0.000000834 32 1 0.000000219 -0.000001380 -0.000002162 33 1 0.000000316 -0.000001491 0.000001631 34 1 0.000000456 -0.000002565 0.000001078 35 1 -0.000000445 0.000002166 -0.000002702 36 1 -0.000000357 0.000001735 -0.000003038 37 1 -0.000000210 0.000000691 -0.000004441 38 1 -0.000000306 0.000001802 0.000001853 39 1 -0.000000553 0.000003433 0.000000800 40 1 0.000000189 -0.000001177 -0.000000191 41 1 -0.000000727 0.000004261 0.000000949 42 1 0.000000562 -0.000002838 0.000003747 43 1 0.000000697 -0.000004316 -0.000002341 44 1 -0.000000146 0.000001607 0.000006579 45 1 0.000000486 -0.000003056 -0.000002614 46 1 -0.000000276 0.000001594 -0.000000472 47 1 0.000000292 -0.000001786 -0.000002144 48 1 -0.000000482 0.000002890 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006579 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000085 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 1.83D-10 DEPred=-1.06D-11 R=-1.72D+01 Trust test=-1.72D+01 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.50362077D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987531D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64663 0.00000 0.00000 0.00000 0.00000 2.64663 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20546 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 -0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11085 A59 2.25128 -0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00001 0.00001 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84317 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75742 D7 1.35576 -0.00000 0.00000 -0.00000 -0.00000 1.35576 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12153 0.00000 0.00000 0.00001 0.00001 3.12154 D13 1.97337 0.00000 0.00000 0.00000 0.00000 1.97337 D14 -2.22346 0.00000 0.00000 0.00001 0.00001 -2.22345 D15 -0.16034 0.00000 0.00000 0.00001 0.00001 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00001 -0.00001 -3.13799 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 0.00000 0.00000 -0.92119 D31 1.25050 0.00000 0.00000 0.00000 0.00000 1.25050 D32 -2.98704 -0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 -0.00000 0.00000 0.00000 0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 0.00000 0.00000 -0.82031 D35 1.22534 -0.00000 0.00000 0.00000 0.00000 1.22534 D36 1.17483 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93666 D38 -0.89101 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20079 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 0.00000 0.00000 -0.00001 -0.00001 -3.07157 D49 0.06358 -0.00000 0.00000 -0.00002 -0.00002 0.06356 D50 1.14876 -0.00000 0.00000 -0.00001 -0.00001 1.14874 D51 -1.99929 -0.00000 0.00000 -0.00002 -0.00002 -1.99931 D52 -0.96994 -0.00000 0.00000 -0.00001 -0.00001 -0.96995 D53 2.16520 -0.00000 0.00000 -0.00002 -0.00002 2.16517 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92998 -0.00000 0.00000 -0.00002 -0.00002 1.92996 D64 -1.22229 -0.00000 0.00000 -0.00001 -0.00001 -1.22230 D65 -2.17098 -0.00000 0.00000 -0.00001 -0.00001 -2.17099 D66 0.95994 0.00000 0.00000 -0.00000 -0.00000 0.95994 D67 -0.10477 -0.00000 0.00000 -0.00001 -0.00001 -0.10478 D68 3.02615 0.00000 0.00000 -0.00000 -0.00000 3.02614 D69 -0.00454 -0.00000 0.00000 -0.00001 -0.00001 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00001 -0.00001 3.13086 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D74 0.01625 0.00000 0.00000 0.00001 0.00001 0.01625 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12335 0.00000 0.00000 0.00000 0.00000 -3.12335 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92638 -0.00000 0.00000 -0.00002 -0.00002 -2.92640 D90 0.21684 -0.00000 0.00000 -0.00002 -0.00002 0.21682 D91 0.22988 -0.00000 0.00000 -0.00002 -0.00002 0.22986 D92 -2.91009 -0.00000 0.00000 -0.00002 -0.00002 -2.91011 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 -0.00000 0.00000 -0.00000 -0.00000 -3.11920 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.578857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701231 2.596198 2 9 0 -3.549678 -1.000041 1.766466 3 9 0 -6.991853 -0.956853 -1.399036 4 8 0 -0.814828 0.236549 -1.265593 5 7 0 -2.119266 2.019122 0.700723 6 7 0 1.555797 -1.052672 0.249849 7 7 0 -1.848983 2.725773 -0.421533 8 7 0 -3.658857 3.572125 0.623513 9 7 0 8.633221 0.990172 -1.670531 10 6 0 -1.514161 -0.222350 -0.134554 11 6 0 -0.878701 -1.580827 0.288837 12 6 0 -1.367255 0.817516 1.004081 13 6 0 -2.998763 -0.433025 -0.467697 14 6 0 -0.818945 -2.561834 -0.886539 15 6 0 0.489522 -1.408358 0.897819 16 6 0 -3.943038 -0.806201 0.487302 17 6 0 -3.470917 -0.247378 -1.767007 18 6 0 2.659052 -0.984236 1.074819 19 6 0 -5.286129 -0.988518 0.208103 20 6 0 -4.810072 -0.419675 -2.100281 21 6 0 -3.203882 2.529733 1.300539 22 6 0 2.417612 -1.300309 2.383226 23 6 0 -5.695388 -0.787343 -1.100690 24 6 0 3.954109 -0.573983 0.498412 25 6 0 -2.799330 3.644585 -0.421940 26 6 0 5.152279 -0.726478 1.207374 27 6 0 3.990574 -0.017146 -0.785875 28 6 0 6.357719 -0.323818 0.655608 29 6 0 5.190615 0.387015 -1.349215 30 6 0 6.379807 0.236049 -0.627280 31 6 0 7.626013 0.652827 -1.204358 32 1 0 -1.530173 -1.997623 1.061701 33 1 0 -0.313114 1.081623 1.107635 34 1 0 -1.735312 0.429358 1.952647 35 1 0 -0.160342 -2.178850 -1.666826 36 1 0 -1.815106 -2.714640 -1.308449 37 1 0 -0.436373 -3.527043 -0.546673 38 1 0 -1.012753 1.183348 -1.366040 39 1 0 -2.758124 0.033531 -2.532418 40 1 0 -5.983024 -1.275068 0.985215 41 1 0 -5.163976 -0.273124 -3.113401 42 1 0 -3.613249 2.120608 2.212755 43 1 0 3.102523 -1.307122 3.218093 44 1 0 -2.866943 4.390558 -1.200555 45 1 0 5.152773 -1.173994 2.194971 46 1 0 3.064307 0.096934 -1.336241 47 1 0 7.280707 -0.446680 1.210561 48 1 0 5.210292 0.819813 -2.342944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447598 0.000000 3 F 8.755399 4.676627 0.000000 4 O 4.599850 4.266373 6.292667 0.000000 5 N 5.073709 3.506741 6.083381 2.957283 0.000000 6 N 2.560112 5.326235 8.705764 3.094918 4.810956 7 N 5.960589 4.643425 6.400497 2.824562 1.353465 8 N 7.159221 4.714124 5.975886 4.773184 2.188177 9 N 9.348031 12.813935 15.748256 9.486705 11.058823 10 C 3.851041 2.891714 5.669526 1.406735 2.467395 11 C 2.834481 3.107221 6.372511 2.392318 3.829919 12 C 3.663032 2.940701 6.368632 2.407097 1.449622 13 C 5.014802 2.369916 4.133589 2.419615 2.855126 14 C 3.920881 4.115159 6.398704 2.823941 5.019501 15 C 1.745041 4.151675 7.839029 3.014532 4.311872 16 C 5.234242 1.352245 3.588348 3.734389 3.369591 17 C 6.251326 3.613604 3.610506 2.745980 3.612986 18 C 2.534342 6.247156 9.962965 4.362990 5.656185 19 C 6.542588 2.333214 2.343800 4.864678 4.395178 20 C 7.400053 4.108181 2.353821 4.133922 4.586261 21 C 5.942862 3.577145 5.813150 4.189428 1.340483 22 C 1.715558 6.006588 10.146995 5.111211 5.867938 23 C 7.497710 3.587463 1.341107 4.989530 4.889783 24 C 3.981611 7.622094 11.115799 5.148926 6.606891 25 C 7.097789 5.188902 6.301207 4.032953 2.089256 26 C 4.705624 8.724190 12.422818 6.530648 7.789120 27 C 4.968946 8.020968 11.039598 4.835946 6.609576 28 C 6.079612 9.992388 13.521590 7.446507 8.794924 29 C 6.287206 9.382117 12.256468 6.007910 7.765332 30 C 6.759439 10.288470 13.446930 7.222896 8.785055 31 C 8.190474 11.681346 14.707515 8.451322 10.023301 32 H 2.775273 2.360141 6.080163 3.304472 4.075730 33 H 3.334452 3.904194 7.419188 2.568673 2.075251 34 H 3.346069 2.317277 6.386438 3.352840 2.059632 35 H 4.387989 4.966355 6.945109 2.534461 5.202465 36 H 4.787586 3.924754 5.467791 3.116393 5.151484 37 H 3.827562 4.629150 7.092723 3.850286 5.928581 38 H 5.212885 4.584296 6.350685 0.972467 2.488855 39 H 6.458474 4.491685 4.493316 2.328617 3.847585 40 H 6.948997 2.570441 2.608380 5.836212 5.085396 41 H 8.352877 5.191095 2.597628 4.752815 5.391864 42 H 5.822961 3.153041 5.825012 4.845590 2.128033 43 H 2.452439 6.815666 11.105719 6.150772 6.683422 44 H 8.043832 6.190953 6.756411 4.633702 3.130110 45 H 4.439281 8.714731 12.667122 7.041122 8.081542 46 H 4.898215 7.387486 10.111418 3.882290 5.891813 47 H 6.780240 10.858752 14.518136 8.493282 9.731373 48 H 7.108257 9.845618 12.366885 6.148411 8.026498 6 7 8 9 10 6 N 0.000000 7 N 5.130295 0.000000 8 N 6.980042 2.254789 0.000000 9 N 7.612556 10.698080 12.768097 0.000000 10 C 3.203411 2.980921 4.424073 10.334350 0.000000 11 C 2.491434 4.471339 5.864655 10.046184 1.558374 12 C 3.551155 2.430202 3.603351 10.353399 1.548997 13 C 4.652188 3.361864 4.203295 11.780295 1.536037 14 C 3.034525 5.407032 6.926096 10.127923 2.553819 15 C 1.297429 4.929537 6.487642 8.869567 2.546989 16 C 5.509475 4.205459 4.389652 12.885864 2.574301 17 C 5.475770 3.644255 4.509823 12.167620 2.548415 18 C 1.379286 6.027073 7.802568 6.864833 4.411208 19 C 6.842354 5.099644 4.860045 14.184244 3.864216 20 C 6.815283 4.634662 4.967778 13.523849 3.842662 21 C 6.049142 2.199935 1.323611 12.300997 3.533923 22 C 2.314162 6.502295 7.985028 7.766148 4.791664 23 C 7.380653 5.253387 5.111291 14.449682 4.328429 24 C 2.458216 6.738736 8.669666 5.389340 5.516001 25 C 6.440703 1.321883 1.355364 11.802886 4.085026 26 C 3.736033 7.974274 9.821151 4.831788 6.818823 27 C 2.841333 6.461948 8.566389 4.832337 5.546930 28 C 4.873841 8.821009 10.747613 3.509330 7.912089 29 C 4.223933 7.475716 9.609877 3.509783 6.841107 30 C 5.069638 8.599654 10.652167 2.595178 7.922603 31 C 6.470778 9.730646 11.798801 1.159995 9.244090 32 H 3.327949 4.961058 5.978745 10.940137 2.140765 33 H 2.963755 2.720382 4.198924 9.368217 2.164692 34 H 3.990906 3.305023 3.917091 10.997655 2.197735 35 H 2.808390 5.334566 7.110483 9.347164 2.829943 36 H 4.068589 5.512337 6.830469 11.091630 2.771301 37 H 3.275011 6.411618 7.883649 10.194401 3.500353 38 H 3.769394 1.992599 4.082455 9.652712 1.934930 39 H 5.246976 3.539850 4.826268 11.463889 2.713424 40 H 7.577866 5.922497 5.387751 15.027273 4.725763 41 H 7.554766 5.218114 5.569187 13.929840 4.711397 42 H 6.375088 3.227744 2.152828 12.897047 3.924982 43 H 3.356721 7.350410 8.732419 7.730771 5.807817 44 H 7.161917 2.101101 2.150392 12.001553 4.923951 45 H 4.091021 8.430828 10.131137 5.633759 7.126031 46 H 2.472423 5.646938 7.817834 5.649993 4.744298 47 H 5.836505 9.802012 11.669168 3.492067 8.899964 48 H 4.856347 7.560282 9.748686 3.492507 7.154115 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526748 2.528201 0.000000 14 C 1.532141 3.910894 3.075526 0.000000 15 C 1.507526 2.900591 3.870922 2.495300 0.000000 16 C 3.166953 3.088394 1.393893 3.837921 4.492071 17 C 3.567095 3.638450 1.394848 3.628345 4.912662 18 C 3.672789 4.411627 5.890166 4.293273 2.217672 19 C 4.447783 4.387814 2.448943 4.860997 5.831819 20 C 4.744665 4.797989 2.438514 4.689468 6.168614 21 C 4.829773 2.528394 3.456395 6.032851 5.414054 22 C 3.915460 4.551092 6.181994 4.770545 2.436317 23 C 5.075518 5.073300 2.792491 5.193686 6.529380 24 C 4.941022 5.523484 7.021087 5.352727 3.585955 25 C 5.612393 3.475154 4.082741 6.531264 6.171754 26 C 6.160060 6.702952 8.326552 6.588514 4.722509 27 C 5.225891 5.710247 7.008924 5.442154 4.126459 28 C 7.353935 7.816604 9.424304 7.674076 5.972490 29 C 6.587276 6.980615 8.277406 6.710037 5.511153 30 C 7.538318 7.938287 9.403760 7.727703 6.302814 31 C 8.919024 9.261921 10.705494 9.041701 7.719919 32 H 1.093368 2.820438 2.635106 2.149375 2.110274 33 H 2.842350 1.091645 3.462447 4.184181 2.624548 34 H 2.746432 1.088995 2.863229 4.224682 3.072417 35 H 2.167554 4.191491 3.541532 1.090542 2.755610 36 H 2.171108 4.245526 2.704381 1.092563 3.447506 37 H 2.163676 4.706015 4.018088 1.092474 2.726292 38 H 3.224476 2.424248 2.713654 3.780723 3.754840 39 H 3.754712 3.880203 2.130412 3.633903 4.938904 40 H 5.160674 5.067997 3.424296 5.641537 6.474508 41 H 5.625735 5.705984 3.422494 5.392254 7.024292 42 H 4.987969 2.864163 3.752793 6.272082 5.569146 43 H 4.950312 5.421701 7.181558 5.813795 3.495954 44 H 6.467521 4.458263 4.880718 7.254561 7.021144 45 H 6.338575 6.920628 8.607344 6.861721 4.845972 46 H 4.582911 5.063110 6.147849 4.727676 3.726453 47 H 8.289258 8.742315 10.415577 8.629952 6.866064 48 H 7.054443 7.380156 8.513209 7.064584 6.144344 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630570 6.796723 0.000000 19 C 1.383866 2.783046 7.992315 0.000000 20 C 2.756218 1.390718 8.135588 2.424634 0.000000 21 C 3.512287 4.146503 6.839073 4.231696 4.779585 22 C 6.655564 7.280650 1.367525 8.010992 8.550834 23 C 2.364911 2.384075 8.635292 1.385967 1.384972 24 C 7.900568 7.769800 1.475712 9.254086 9.142641 25 C 4.684473 4.172242 7.311649 5.295920 4.835093 26 C 9.124125 9.134330 2.510019 10.489403 10.501579 27 C 8.073771 7.529240 2.484028 9.380232 8.907360 28 C 10.313419 10.123092 3.780481 11.671387 11.503203 29 C 9.392559 8.694776 3.763653 10.680800 10.061242 30 C 10.435023 9.928214 4.269691 11.759740 11.305446 31 C 11.782759 11.147591 5.704851 13.092458 12.514358 32 H 2.751606 3.851160 4.310073 3.981724 4.821389 33 H 4.138241 4.472306 3.619754 5.461274 5.724269 34 H 2.923679 4.160063 4.698857 4.202631 5.157639 35 H 4.564342 3.834126 4.110073 5.586227 4.990247 36 H 3.375641 3.006554 5.356524 4.162623 3.855345 37 H 4.557278 4.631833 4.321661 5.525752 5.585578 38 H 3.997468 2.872337 4.913080 5.045460 4.186697 39 H 3.350802 1.082976 6.587397 3.865986 2.145374 40 H 2.151581 3.865431 8.647432 1.082440 3.409956 41 H 3.839261 2.163306 8.902057 3.399868 1.083115 42 H 3.413526 4.633154 7.090607 4.060027 5.146620 43 H 7.572851 8.317715 2.212362 8.918017 9.575063 44 H 5.568944 4.711273 8.037559 6.063929 5.265320 45 H 9.262028 9.535403 2.740327 10.627921 10.875498 46 H 7.296838 6.558450 2.673269 8.561132 7.928209 47 H 11.252769 11.158093 4.654792 12.618394 12.535922 48 H 9.717904 8.765499 4.630823 10.952294 10.099649 21 22 23 24 25 21 C 0.000000 22 C 6.887861 0.000000 23 C 4.793380 8.844296 0.000000 24 C 7.843041 2.537893 9.783427 0.000000 25 C 2.091290 7.716050 5.337588 8.015753 0.000000 26 C 8.968669 3.031554 11.090661 1.400534 9.218945 27 C 7.912010 3.763498 9.721634 1.400282 7.722921 28 C 9.999145 4.411649 12.189210 2.421701 10.037972 29 C 9.059802 4.946486 10.951984 2.422022 8.678181 30 C 10.041144 5.207930 12.127728 2.794163 9.793714 31 C 11.273150 6.619135 13.399424 4.229346 10.874308 32 H 4.832732 4.221099 4.846620 5.693979 5.970466 33 H 3.238946 3.841562 6.110532 4.617507 3.884539 34 H 2.644526 4.519283 5.146400 5.957432 4.136241 35 H 6.343433 4.880635 5.735288 4.918594 6.513555 36 H 6.019881 5.791778 4.337537 6.413345 6.495717 37 H 6.910560 4.657025 5.955681 5.393431 7.551912 38 H 3.704652 5.656231 5.087348 5.588748 3.184473 39 H 4.595790 7.261606 3.369154 7.389795 4.182765 40 H 4.722242 8.516206 2.161390 9.973721 6.026523 41 H 5.583981 9.420642 2.144255 9.811992 5.308856 42 H 1.080325 6.935634 4.875489 8.213690 3.150649 43 H 7.626874 1.079885 9.814545 2.942678 8.520629 44 H 3.135549 8.553127 5.900909 8.605806 1.080411 45 H 9.184295 2.744540 11.344314 2.162203 9.659341 46 H 7.222279 4.025535 8.807366 2.146584 6.914045 47 H 10.899254 5.074793 13.184725 3.404353 11.000485 48 H 9.327225 5.884782 11.093241 3.404991 8.707677 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407841 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803837 6.149347 8.073746 7.527815 8.391051 33 H 5.757578 4.828499 6.832248 6.067094 6.965638 34 H 7.023553 6.362753 8.230841 7.672845 8.517543 35 H 6.212436 4.762262 7.163796 5.942835 7.048826 36 H 7.669851 6.423042 8.738914 7.661726 8.736541 37 H 6.492525 5.654595 7.606959 6.901226 7.786377 38 H 6.948202 5.177939 7.789895 6.254295 7.489531 39 H 8.782832 6.971219 9.663840 8.044089 9.336613 40 H 11.151022 10.207438 12.381740 11.535263 12.558790 41 H 11.193737 9.449269 12.122601 10.524528 11.819432 42 H 9.270986 8.448662 10.383647 9.654066 10.558339 43 H 2.929443 4.299352 4.257877 5.300049 5.282884 44 H 9.812752 8.162435 10.524499 8.998594 10.153372 45 H 1.084260 3.402124 2.131745 3.872910 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156860 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280031 3.311359 0.000000 34 H 9.881853 2.593474 1.778241 0.000000 35 H 8.298168 3.058453 4.283884 4.731159 0.000000 36 H 10.024240 2.492571 4.743949 4.530545 1.775879 37 H 9.105269 2.474347 4.898136 4.856641 1.774418 38 H 8.656550 4.034876 2.572724 3.479120 3.481588 39 H 10.487019 4.307103 4.508498 4.617210 3.520277 40 H 13.918222 4.511743 6.141406 4.678040 6.461716 41 H 12.964785 5.797404 6.571404 6.157440 5.546235 42 H 11.838583 4.756465 3.632034 2.540597 6.742333 43 H 6.622796 5.156422 4.671906 5.293521 5.938740 44 H 11.138796 6.907504 4.774812 5.187907 7.120409 45 H 4.583626 6.828208 6.012157 7.076381 6.644727 46 H 4.597343 5.589860 4.283587 5.827833 3.960662 47 H 2.675815 8.947580 7.746769 9.088825 8.163883 48 H 2.675812 8.059988 6.517903 8.175938 6.188120 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980125 4.815741 0.000000 39 H 3.152749 4.691631 2.393499 0.000000 40 H 4.970393 6.179273 6.022940 4.948349 0.000000 41 H 4.520374 6.286996 4.733628 2.493934 4.298068 42 H 6.245944 7.042936 4.522036 5.253931 4.318947 43 H 6.830356 5.623637 6.644712 8.319429 9.355958 44 H 7.183442 8.308047 3.708315 4.557343 6.825457 45 H 7.949772 6.655224 7.500104 9.294547 11.201772 46 H 5.631553 5.100136 4.219432 5.944372 9.440644 47 H 9.706846 8.492928 8.836138 10.724673 13.291485 48 H 7.932134 7.348916 6.309737 8.009356 11.864042 41 42 43 44 45 41 H 0.000000 42 H 6.041742 0.000000 43 H 10.463841 7.606684 0.000000 44 H 5.539428 4.166573 9.360691 0.000000 45 H 11.637254 9.364714 2.295218 10.334877 0.000000 46 H 8.426143 7.828179 4.766003 7.323479 4.294927 47 H 13.175618 11.237155 4.714633 11.497267 2.454822 48 H 10.460093 10.015055 6.315985 8.904886 4.956939 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833788 0.0627171 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241478477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820311262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2066 86. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 105. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3390 3118. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000637 -0.000003425 -0.000002115 2 9 0.000000434 -0.000002290 -0.000000324 3 9 -0.000000148 0.000001932 0.000000510 4 8 -0.000000201 0.000001385 0.000000816 5 7 0.000000647 -0.000000777 0.000003198 6 7 0.000000036 -0.000000403 -0.000001818 7 7 -0.000000404 0.000000703 0.000004553 8 7 0.000000327 -0.000000449 0.000005858 9 7 -0.000000210 0.000001948 -0.000000586 10 6 0.000000082 0.000000312 -0.000000143 11 6 0.000000134 -0.000000618 -0.000001826 12 6 0.000000208 -0.000001188 0.000001810 13 6 0.000000004 0.000000618 0.000000415 14 6 -0.000000294 0.000001297 -0.000002982 15 6 0.000000036 -0.000001048 -0.000001927 16 6 -0.000000147 -0.000000578 -0.000000188 17 6 -0.000000437 0.000002340 0.000000535 18 6 0.000000360 -0.000001549 -0.000001749 19 6 0.000000232 -0.000000148 0.000000196 20 6 -0.000000490 0.000002836 0.000000680 21 6 0.000000133 -0.000001925 0.000004145 22 6 0.000000447 -0.000003267 -0.000002289 23 6 -0.000000532 0.000001663 0.000000245 24 6 0.000000044 -0.000000719 -0.000001488 25 6 0.000000179 0.000000549 0.000005040 26 6 0.000000165 -0.000001909 -0.000001973 27 6 -0.000000125 0.000000926 -0.000000715 28 6 0.000000361 -0.000000992 -0.000001888 29 6 -0.000000355 0.000001702 -0.000000723 30 6 -0.000000151 0.000000533 -0.000000904 31 6 -0.000000468 0.000001298 -0.000000754 32 1 0.000000090 -0.000001329 -0.000002205 33 1 0.000000269 -0.000001483 0.000001631 34 1 0.000000510 -0.000002591 0.000001093 35 1 -0.000000413 0.000002175 -0.000002801 36 1 -0.000000379 0.000001760 -0.000003066 37 1 -0.000000225 0.000000714 -0.000004429 38 1 -0.000000342 0.000001751 0.000001950 39 1 -0.000000638 0.000003305 0.000000732 40 1 0.000000155 -0.000001153 -0.000000206 41 1 -0.000000675 0.000004165 0.000000934 42 1 0.000000657 -0.000002954 0.000003763 43 1 0.000000740 -0.000004417 -0.000002307 44 1 -0.000000159 0.000001690 0.000006579 45 1 0.000000476 -0.000003113 -0.000002660 46 1 -0.000000314 0.000001673 -0.000000481 47 1 0.000000254 -0.000001860 -0.000002162 48 1 -0.000000509 0.000002912 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006579 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000111 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -1.65D-10 DEPred=-2.58D-11 R= 6.40D+00 Trust test= 6.40D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.38538693D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987531D-03 Quartic linear search produced a step of -0.06330. Iteration 1 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64663 -0.00000 -0.00000 -0.00000 -0.00000 2.64663 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92498 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 -0.00000 0.00000 1.92108 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 -0.00000 0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14145 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11085 -0.00000 0.00000 -0.00000 -0.00000 2.11085 A59 2.25128 -0.00000 -0.00000 0.00000 0.00000 2.25128 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 -0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00001 -0.00001 3.13894 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84317 -0.00000 -0.00000 0.00000 0.00000 -2.84317 D6 -0.75742 -0.00000 -0.00000 0.00000 0.00000 -0.75742 D7 1.35576 0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 -0.00000 0.00000 0.00000 1.05842 D12 3.12154 -0.00000 -0.00000 0.00000 0.00000 3.12154 D13 1.97337 -0.00000 -0.00000 0.00001 0.00001 1.97338 D14 -2.22345 0.00000 -0.00000 0.00001 0.00001 -2.22345 D15 -0.16033 -0.00000 -0.00000 0.00001 0.00001 -0.16032 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 0.00001 0.00001 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00842 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 -0.00000 0.00001 0.00001 -0.92118 D31 1.25050 -0.00000 -0.00000 0.00001 0.00001 1.25050 D32 -2.98703 0.00000 -0.00000 0.00001 0.00001 -2.98703 D33 -2.99200 0.00000 -0.00000 0.00001 0.00001 -2.99200 D34 -0.82031 -0.00000 -0.00000 0.00000 0.00000 -0.82031 D35 1.22534 0.00000 -0.00000 0.00001 0.00001 1.22535 D36 1.17484 -0.00000 -0.00000 0.00001 0.00000 1.17484 D37 -2.93666 -0.00000 -0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 0.00001 0.00001 -0.89100 D39 1.23015 0.00000 0.00000 -0.00001 -0.00001 1.23014 D40 -0.85400 0.00000 0.00000 -0.00001 -0.00001 -0.85401 D41 -2.96120 0.00000 0.00000 -0.00001 -0.00001 -2.96121 D42 -2.99824 -0.00000 -0.00000 -0.00001 -0.00001 -2.99825 D43 1.20079 -0.00000 0.00000 -0.00001 -0.00001 1.20079 D44 -0.90640 0.00000 0.00000 -0.00001 -0.00001 -0.90641 D45 -0.88803 -0.00000 -0.00000 -0.00001 -0.00001 -0.88804 D46 -2.97218 -0.00000 -0.00000 -0.00001 -0.00001 -2.97219 D47 1.20380 -0.00000 0.00000 -0.00001 -0.00001 1.20380 D48 -3.07157 -0.00000 0.00000 -0.00001 -0.00001 -3.07158 D49 0.06356 0.00000 0.00000 -0.00001 -0.00001 0.06355 D50 1.14874 0.00000 0.00000 -0.00001 -0.00001 1.14874 D51 -1.99931 0.00000 0.00000 -0.00001 -0.00001 -1.99932 D52 -0.96995 0.00000 0.00000 -0.00001 -0.00001 -0.96996 D53 2.16517 0.00000 0.00000 -0.00001 -0.00001 2.16517 D54 1.11856 0.00000 -0.00000 0.00001 0.00001 1.11857 D55 -0.98382 0.00000 -0.00000 0.00001 0.00001 -0.98381 D56 -3.07150 0.00000 -0.00000 0.00001 0.00001 -3.07149 D57 -1.07253 -0.00000 -0.00000 0.00001 0.00001 -1.07252 D58 3.10827 -0.00000 -0.00000 0.00001 0.00001 3.10828 D59 1.02059 -0.00000 -0.00000 0.00001 0.00001 1.02060 D60 -3.12415 -0.00000 -0.00000 0.00001 0.00001 -3.12414 D61 1.05666 -0.00000 -0.00000 0.00001 0.00001 1.05667 D62 -1.03102 -0.00000 -0.00000 0.00001 0.00001 -1.03101 D63 1.92996 0.00000 0.00000 -0.00000 -0.00000 1.92996 D64 -1.22230 0.00000 0.00000 -0.00001 -0.00001 -1.22230 D65 -2.17099 0.00000 0.00000 -0.00001 -0.00000 -2.17099 D66 0.95994 -0.00000 0.00000 -0.00001 -0.00001 0.95993 D67 -0.10478 0.00000 0.00000 -0.00001 -0.00000 -0.10479 D68 3.02614 -0.00000 0.00000 -0.00001 -0.00001 3.02613 D69 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00455 D70 3.13086 0.00000 0.00000 -0.00000 -0.00000 3.13086 D71 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00452 D73 -3.13277 -0.00000 -0.00000 0.00000 0.00000 -3.13277 D74 0.01625 -0.00000 -0.00000 0.00000 0.00000 0.01626 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13841 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00165 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12335 -0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92640 0.00000 0.00000 -0.00001 -0.00001 -2.92640 D90 0.21682 0.00000 0.00000 -0.00001 -0.00001 0.21682 D91 0.22986 0.00000 0.00000 -0.00001 -0.00001 0.22985 D92 -2.91011 0.00000 0.00000 -0.00001 -0.00001 -2.91012 D93 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11920 0.00000 0.00000 0.00000 0.00000 -3.11920 D105 3.13283 0.00000 0.00000 -0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 0.00000 0.00000 3.12349 D112 -0.01140 -0.00000 -0.00000 -0.00000 -0.00000 -0.01140 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.109051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763209 -1.701223 2.596197 2 9 0 -3.549673 -1.000062 1.766466 3 9 0 -6.991857 -0.956877 -1.399027 4 8 0 -0.814836 0.236555 -1.265596 5 7 0 -2.119273 2.019129 0.700720 6 7 0 1.555798 -1.052664 0.249848 7 7 0 -1.848989 2.725780 -0.421536 8 7 0 -3.658857 3.572139 0.623514 9 7 0 8.633231 0.990153 -1.670527 10 6 0 -1.514165 -0.222345 -0.134555 11 6 0 -0.878699 -1.580819 0.288833 12 6 0 -1.367262 0.817523 1.004080 13 6 0 -2.998767 -0.433028 -0.467695 14 6 0 -0.818936 -2.561820 -0.886548 15 6 0 0.489522 -1.408349 0.897818 16 6 0 -3.943036 -0.806217 0.487303 17 6 0 -3.470926 -0.247374 -1.767002 18 6 0 2.659053 -0.984232 1.074819 19 6 0 -5.286127 -0.988539 0.208108 20 6 0 -4.810081 -0.419678 -2.100274 21 6 0 -3.203886 2.529744 1.300538 22 6 0 2.417612 -1.300309 2.383225 23 6 0 -5.695392 -0.787359 -1.100683 24 6 0 3.954112 -0.573983 0.498413 25 6 0 -2.799332 3.644596 -0.421942 26 6 0 5.152281 -0.726476 1.207378 27 6 0 3.990580 -0.017153 -0.785877 28 6 0 6.357722 -0.323821 0.655613 29 6 0 5.190623 0.387003 -1.349216 30 6 0 6.379813 0.236040 -0.627278 31 6 0 7.626021 0.652812 -1.204356 32 1 0 -1.530171 -1.997624 1.061693 33 1 0 -0.313122 1.081630 1.107638 34 1 0 -1.735323 0.429364 1.952645 35 1 0 -0.160326 -2.178834 -1.666828 36 1 0 -1.815094 -2.714620 -1.308467 37 1 0 -0.436370 -3.527032 -0.546685 38 1 0 -1.012762 1.183354 -1.366041 39 1 0 -2.758137 0.033543 -2.532414 40 1 0 -5.983019 -1.275100 0.985219 41 1 0 -5.163988 -0.273123 -3.113392 42 1 0 -3.613253 2.120620 2.212754 43 1 0 3.102524 -1.307127 3.218091 44 1 0 -2.866942 4.390569 -1.200556 45 1 0 5.152771 -1.173987 2.194978 46 1 0 3.064315 0.096925 -1.336245 47 1 0 7.280709 -0.446682 1.210568 48 1 0 5.210303 0.819796 -2.342947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447587 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599853 4.266374 6.292667 0.000000 5 N 5.073712 3.506761 6.083389 2.957283 0.000000 6 N 2.560113 5.326230 8.705766 3.094926 4.810961 7 N 5.960591 4.643444 6.400510 2.824562 1.353465 8 N 7.159224 4.714158 5.975913 4.773186 2.188177 9 N 9.348031 12.813939 15.748270 9.486720 11.058840 10 C 3.851041 2.891715 5.669526 1.406735 2.467396 11 C 2.834481 3.107214 6.372509 2.392316 3.829922 12 C 3.663035 2.940708 6.368632 2.407099 1.449622 13 C 5.014799 2.369916 4.133590 2.419615 2.855132 14 C 3.920882 4.115154 6.398705 2.823932 5.019501 15 C 1.745042 4.151667 7.839027 3.014534 4.311874 16 C 5.234235 1.352245 3.588348 3.734389 3.369605 17 C 6.251326 3.613604 3.610506 2.745980 3.612984 18 C 2.534342 6.247151 9.962967 4.363000 5.656194 19 C 6.542580 2.333214 2.343800 4.864679 4.395191 20 C 7.400051 4.108181 2.353821 4.133922 4.586262 21 C 5.942866 3.577176 5.813166 4.189429 1.340483 22 C 1.715558 6.006582 10.146993 5.111219 5.867948 23 C 7.497706 3.587463 1.341107 4.989530 4.889791 24 C 3.981611 7.622092 11.115805 5.148938 6.606903 25 C 7.097791 5.188929 6.301231 4.032954 2.089257 26 C 4.705624 8.724186 12.422822 6.530660 7.789129 27 C 4.968947 8.020971 11.039608 4.835962 6.609593 28 C 6.079612 9.992386 13.521596 7.446520 8.794936 29 C 6.287207 9.382121 12.256480 6.007926 7.765350 30 C 6.759439 10.288472 13.446940 7.222910 8.785070 31 C 8.190474 11.681348 14.707527 8.451337 10.023317 32 H 2.775274 2.360132 6.080157 3.304471 4.075738 33 H 3.334451 3.904197 7.419189 2.568678 2.075251 34 H 3.346076 2.317280 6.386431 3.352841 2.059632 35 H 4.387984 4.966354 6.945121 2.534457 5.202465 36 H 4.787590 3.924753 5.467791 3.116374 5.151479 37 H 3.827568 4.629136 7.092714 3.850280 5.928582 38 H 5.212886 4.584302 6.350689 0.972467 2.488853 39 H 6.458478 4.491685 4.493315 2.328617 3.847578 40 H 6.948987 2.570441 2.608380 5.836213 5.085412 41 H 8.352877 5.191095 2.597628 4.752815 5.391862 42 H 5.822966 3.153073 5.825024 4.845591 2.128032 43 H 2.452439 6.815660 11.105718 6.150781 6.683434 44 H 8.043834 6.190981 6.756441 4.633704 3.130110 45 H 4.439280 8.714723 12.667122 7.041132 8.081548 46 H 4.898216 7.387491 10.111431 3.882307 5.891832 47 H 6.780239 10.858748 14.518141 8.493295 9.731383 48 H 7.108257 9.845625 12.366901 6.148427 8.026518 6 7 8 9 10 6 N 0.000000 7 N 5.130299 0.000000 8 N 6.980047 2.254789 0.000000 9 N 7.612556 10.698099 12.768113 0.000000 10 C 3.203416 2.980923 4.424079 10.334361 0.000000 11 C 2.491434 4.471340 5.864663 10.046184 1.558374 12 C 3.551161 2.430203 3.603352 10.353415 1.548998 13 C 4.652191 3.361872 4.203310 11.780307 1.536038 14 C 3.034520 5.407028 6.926102 10.127912 2.553816 15 C 1.297429 4.929538 6.487645 8.869567 2.546990 16 C 5.509474 4.205475 4.389682 12.885872 2.574302 17 C 5.475777 3.644256 4.509829 12.167637 2.548416 18 C 1.379286 6.027081 7.802575 6.864833 4.411214 19 C 6.842353 5.099660 4.860078 14.184253 3.864217 20 C 6.815289 4.634667 4.967791 13.523866 3.842662 21 C 6.049148 2.199935 1.323611 12.301013 3.533927 22 C 2.314162 6.502304 7.985036 7.766148 4.791669 23 C 7.380656 5.253398 5.111315 14.449696 4.328429 24 C 2.458216 6.738748 8.669675 5.389340 5.516009 25 C 6.440707 1.321883 1.355364 11.802904 4.085031 26 C 3.736034 7.974284 9.821157 4.831788 6.818829 27 C 2.841333 6.461965 8.566404 4.832337 5.546940 28 C 4.873842 8.821022 10.747622 3.509330 7.912097 29 C 4.223932 7.475735 9.609893 3.509783 6.841118 30 C 5.069638 8.599670 10.652180 2.595178 7.922612 31 C 6.470778 9.730664 11.798815 1.159995 9.244100 32 H 3.327949 4.961063 5.978759 10.940136 2.140766 33 H 2.963761 2.720384 4.198922 9.368235 2.164694 34 H 3.990915 3.305023 3.917091 10.997672 2.197735 35 H 2.808378 5.334563 7.110490 9.347146 2.829945 36 H 4.068582 5.512327 6.830472 11.091616 2.771293 37 H 3.275011 6.411615 7.883655 10.194393 3.500350 38 H 3.769400 1.992597 4.082456 9.652731 1.934929 39 H 5.246986 3.539844 4.826265 11.463909 2.713424 40 H 7.577863 5.922516 5.387790 15.027280 4.725764 41 H 7.554774 5.218116 5.569195 13.929860 4.711397 42 H 6.375094 3.227743 2.152828 12.897062 3.924986 43 H 3.356721 7.350422 8.732430 7.730771 5.807823 44 H 7.161920 2.101101 2.150392 12.001571 4.923956 45 H 4.091022 8.430834 10.131140 5.633759 7.126036 46 H 2.472422 5.646958 7.817852 5.649994 4.744310 47 H 5.836506 9.802023 11.669175 3.492066 8.899971 48 H 4.856346 7.560304 9.748706 3.492508 7.154126 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526747 2.528202 0.000000 14 C 1.532140 3.910894 3.075525 0.000000 15 C 1.507526 2.900593 3.870921 2.495299 0.000000 16 C 3.166949 3.088398 1.393893 3.837918 4.492066 17 C 3.567097 3.638447 1.394848 3.628348 4.912665 18 C 3.672788 4.411637 5.890170 4.293268 2.217672 19 C 4.447779 4.387816 2.448943 4.860996 5.831815 20 C 4.744666 4.797987 2.438514 4.689471 6.168615 21 C 4.829780 2.528394 3.456406 6.032856 5.414057 22 C 3.915460 4.551101 6.181996 4.770542 2.436317 23 C 5.075516 5.073300 2.792492 5.193687 6.529379 24 C 4.941022 5.523496 7.021093 5.352719 3.585955 25 C 5.612397 3.475155 4.082755 6.531265 6.171756 26 C 6.160060 6.702962 8.326557 6.588508 4.722510 27 C 5.225890 5.710263 7.008934 5.442142 4.126459 28 C 7.353935 7.816616 9.424311 7.674068 5.972490 29 C 6.587276 6.980631 8.277417 6.710024 5.511153 30 C 7.538318 7.938302 9.403770 7.727692 6.302814 31 C 8.919023 9.261936 10.705505 9.041690 7.719918 32 H 1.093368 2.820444 2.635101 2.149375 2.110275 33 H 2.842350 1.091645 3.462449 4.184179 2.624548 34 H 2.746436 1.088995 2.863224 4.224685 3.072423 35 H 2.167554 4.191491 3.541539 1.090542 2.755605 36 H 2.171108 4.245523 2.704374 1.092563 3.447506 37 H 2.163675 4.706017 4.018082 1.092474 2.726295 38 H 3.224474 2.424248 2.713657 3.780715 3.754841 39 H 3.754716 3.880199 2.130412 3.633907 4.938910 40 H 5.160669 5.068001 3.424296 5.641535 6.474502 41 H 5.625737 5.705981 3.422495 5.392258 7.024295 42 H 4.987976 2.864163 3.752801 6.272090 5.569150 43 H 4.950312 5.421713 7.181561 5.813791 3.495954 44 H 6.467525 4.458264 4.880733 7.254560 7.021145 45 H 6.338574 6.920635 8.607347 6.861717 4.845972 46 H 4.582910 5.063128 6.147861 4.727662 3.726452 47 H 8.289258 8.742326 10.415583 8.629945 6.866064 48 H 7.054443 7.380173 8.513223 7.064570 6.144344 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796731 0.000000 19 C 1.383866 2.783046 7.992315 0.000000 20 C 2.756218 1.390718 8.135595 2.424634 0.000000 21 C 3.512311 4.146504 6.839081 4.231720 4.779590 22 C 6.655561 7.280655 1.367525 8.010988 8.550837 23 C 2.364911 2.384075 8.635294 1.385967 1.384972 24 C 7.900570 7.769811 1.475712 9.254088 9.142651 25 C 4.684498 4.172248 7.311656 5.295947 4.835105 26 C 9.124125 9.134340 2.510019 10.489403 10.501588 27 C 8.073777 7.529255 2.484028 9.380240 8.907374 28 C 10.313422 10.123104 3.780481 11.671390 11.503214 29 C 9.392567 8.694792 3.763653 10.680809 10.061258 30 C 10.435028 9.928228 4.269690 11.759746 11.305460 31 C 11.782766 11.147607 5.704851 13.092466 12.514373 32 H 2.751598 3.851158 4.310073 3.981716 4.821385 33 H 4.138243 4.472307 3.619764 5.461276 5.724270 34 H 2.923676 4.160056 4.698869 4.202626 5.157631 35 H 4.564346 3.834142 4.110061 5.586235 4.990263 36 H 3.375638 3.006549 5.356518 4.162623 3.855342 37 H 4.557267 4.631832 4.321660 5.525741 5.585574 38 H 3.997473 2.872337 4.913089 5.045465 4.186699 39 H 3.350802 1.082976 6.587408 3.865986 2.145374 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839261 2.163306 8.902065 3.399868 1.083115 42 H 3.413548 4.633153 7.090615 4.060047 5.146622 43 H 7.572848 8.317720 2.212362 8.918013 9.575066 44 H 5.568971 4.711282 8.037565 6.063959 5.265336 45 H 9.262026 9.535410 2.740327 10.627918 10.875504 46 H 7.296847 6.558466 2.673269 8.561142 7.928224 47 H 11.252770 11.158105 4.654792 12.618395 12.535933 48 H 9.717914 8.765517 4.630823 10.952306 10.099667 21 22 23 24 25 21 C 0.000000 22 C 6.887870 0.000000 23 C 4.793395 8.844295 0.000000 24 C 7.843052 2.537892 9.783433 0.000000 25 C 2.091290 7.716058 5.337609 8.015764 0.000000 26 C 8.968677 3.031553 11.090665 1.400534 9.218953 27 C 7.912026 3.763499 9.721644 1.400282 7.722937 28 C 9.999156 4.411649 12.189217 2.421701 10.037983 29 C 9.059819 4.946487 10.951996 2.422022 8.678199 30 C 10.041157 5.207930 12.127738 2.794163 9.793729 31 C 11.273165 6.619135 13.399436 4.229346 10.874324 32 H 4.832745 4.221100 4.846615 5.693979 5.970476 33 H 3.238944 3.841570 6.110534 4.617521 3.884540 34 H 2.644525 4.519296 5.146393 5.957446 4.136241 35 H 6.343439 4.880625 5.735301 4.918578 6.513557 36 H 6.019884 5.791776 4.337536 6.413336 6.495713 37 H 6.910566 4.657025 5.955673 5.393427 7.551914 38 H 3.704651 5.656239 5.087352 5.588761 3.184473 39 H 4.595784 7.261614 3.369154 7.389809 4.182761 40 H 4.722271 8.516200 2.161390 9.973721 6.026555 41 H 5.583982 9.420646 2.144255 9.812003 5.308864 42 H 1.080325 6.935643 4.875500 8.213700 3.150649 43 H 7.626886 1.079885 9.814544 2.942678 8.520639 44 H 3.135550 8.553134 5.900935 8.605815 1.080411 45 H 9.184300 2.744538 11.344316 2.162203 9.659345 46 H 7.222297 4.025536 8.807378 2.146584 6.914064 47 H 10.899263 5.074792 13.184731 3.404353 11.000494 48 H 9.327244 5.884783 11.093256 3.404991 8.707698 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454139 1.435183 32 H 6.803837 6.149347 8.073746 7.527815 8.391050 33 H 5.757588 4.828517 6.832261 6.067113 6.965655 34 H 7.023566 6.362770 8.230855 7.672862 8.517559 35 H 6.212423 4.762243 7.163781 5.942816 7.048808 36 H 7.669844 6.423027 8.738905 7.661710 8.736528 37 H 6.492524 5.654586 7.606955 6.901216 7.786370 38 H 6.948214 5.177957 7.789910 6.254314 7.489549 39 H 8.782846 6.971237 9.663856 8.044108 9.336631 40 H 11.151020 10.207443 12.381739 11.535270 12.558794 41 H 11.193748 9.449284 12.122615 10.524546 11.819449 42 H 9.270993 8.448676 10.383657 9.654082 10.558352 43 H 2.929441 4.299353 4.257876 5.300050 5.282883 44 H 9.812759 8.162450 10.524508 8.998611 10.153387 45 H 1.084260 3.402124 2.131745 3.872910 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156860 31 32 33 34 35 31 C 0.000000 32 H 9.797736 0.000000 33 H 8.280048 3.311362 0.000000 34 H 9.881870 2.593483 1.778241 0.000000 35 H 8.298150 3.058453 4.283880 4.731162 0.000000 36 H 10.024225 2.492574 4.743943 4.530546 1.775879 37 H 9.105261 2.474343 4.898137 4.856645 1.774418 38 H 8.656569 4.034875 2.572729 3.479119 3.481583 39 H 10.487038 4.307103 4.508499 4.617204 3.520294 40 H 13.918227 4.511734 6.141407 4.678037 6.461721 41 H 12.964803 5.797402 6.571405 6.157432 5.546252 42 H 11.838597 4.756480 3.632030 2.540595 6.742341 43 H 6.622796 5.156423 4.671917 5.293536 5.938729 44 H 11.138812 6.907513 4.774813 5.187907 7.120410 45 H 4.583626 6.828208 6.012163 7.076391 6.644717 46 H 4.597343 5.589860 4.283608 5.827850 3.960640 47 H 2.675815 8.947580 7.746780 9.088838 8.163869 48 H 2.675812 8.059988 6.517923 8.175957 6.188099 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980107 4.815735 0.000000 39 H 3.152741 4.691633 2.393496 0.000000 40 H 4.970394 6.179260 6.022946 4.948349 0.000000 41 H 4.520371 6.286994 4.733629 2.493933 4.298068 42 H 6.245952 7.042944 4.522034 5.253925 4.318975 43 H 6.830354 5.623637 6.644722 8.319438 9.355952 44 H 7.183436 8.308047 3.708316 4.557342 6.825493 45 H 7.949769 6.655226 7.500113 9.294559 11.201766 46 H 5.631535 5.100124 4.219452 5.944391 9.440652 47 H 9.706838 8.492926 8.836152 10.724689 13.291483 48 H 7.932115 7.348903 6.309758 8.009377 11.864052 41 42 43 44 45 41 H 0.000000 42 H 6.041740 0.000000 43 H 10.463846 7.606695 0.000000 44 H 5.539440 4.166573 9.360700 0.000000 45 H 11.637262 9.364717 2.295213 10.334880 0.000000 46 H 8.426160 7.828196 4.766005 7.323498 4.294927 47 H 13.175631 11.237162 4.714631 11.497276 2.454823 48 H 10.460114 10.015073 6.315986 8.904907 4.956939 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833785 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9227891546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8806725023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3507 2981. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 -0.000003589 -0.000002307 2 9 0.000000471 -0.000002295 -0.000000315 3 9 -0.000000245 0.000001995 0.000000504 4 8 -0.000000198 0.000001881 0.000000894 5 7 0.000000348 -0.000001028 0.000003151 6 7 -0.000000112 -0.000000441 -0.000001698 7 7 0.000000030 0.000000704 0.000004294 8 7 0.000000327 -0.000000870 0.000005783 9 7 -0.000000346 0.000001953 -0.000000578 10 6 -0.000000079 0.000000105 -0.000000085 11 6 0.000000078 -0.000000474 -0.000001763 12 6 0.000000186 -0.000001572 0.000001624 13 6 -0.000000200 0.000001154 0.000000404 14 6 -0.000000267 0.000001098 -0.000003084 15 6 0.000000171 -0.000001173 -0.000001886 16 6 -0.000000078 -0.000000298 -0.000000190 17 6 -0.000000256 0.000001970 0.000000591 18 6 0.000000281 -0.000001722 -0.000001826 19 6 0.000000210 -0.000000188 0.000000146 20 6 -0.000000530 0.000002868 0.000000675 21 6 0.000000094 -0.000001528 0.000004170 22 6 0.000000370 -0.000003060 -0.000002062 23 6 -0.000000447 0.000001556 0.000000299 24 6 0.000000119 -0.000000686 -0.000001522 25 6 0.000000026 0.000000555 0.000005368 26 6 0.000000374 -0.000001967 -0.000002044 27 6 -0.000000146 0.000001069 -0.000000826 28 6 0.000000202 -0.000000990 -0.000001899 29 6 -0.000000271 0.000001633 -0.000000590 30 6 -0.000000122 0.000000593 -0.000000982 31 6 -0.000000361 0.000001263 -0.000000720 32 1 0.000000209 -0.000001260 -0.000002108 33 1 0.000000328 -0.000001500 0.000001561 34 1 0.000000531 -0.000002570 0.000001095 35 1 -0.000000495 0.000002133 -0.000002726 36 1 -0.000000353 0.000001700 -0.000003038 37 1 -0.000000188 0.000000695 -0.000004437 38 1 -0.000000283 0.000001808 0.000001845 39 1 -0.000000616 0.000003379 0.000000768 40 1 0.000000156 -0.000001123 -0.000000192 41 1 -0.000000688 0.000004201 0.000000916 42 1 0.000000645 -0.000002899 0.000003731 43 1 0.000000700 -0.000004323 -0.000002299 44 1 -0.000000164 0.000001622 0.000006598 45 1 0.000000494 -0.000003091 -0.000002644 46 1 -0.000000309 0.000001643 -0.000000472 47 1 0.000000252 -0.000001845 -0.000002142 48 1 -0.000000521 0.000002916 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006598 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000074 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 3.64D-12 DEPred=-1.11D-11 R=-3.28D-01 Trust test=-3.28D-01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.84909512D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64663 0.00000 0.00000 -0.00000 -0.00000 2.64663 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92498 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 -0.00000 0.00000 0.00001 0.00001 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11085 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 -0.00001 -0.00001 3.12249 D5 -2.84317 0.00000 0.00000 -0.00002 -0.00002 -2.84319 D6 -0.75742 -0.00000 0.00000 -0.00002 -0.00002 -0.75744 D7 1.35576 -0.00000 0.00000 -0.00002 -0.00002 1.35575 D8 3.03744 -0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00000 -0.00000 -1.02794 D11 1.05842 -0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 0.00000 -0.00001 -0.00001 3.12154 D13 1.97338 -0.00000 0.00000 -0.00001 -0.00001 1.97337 D14 -2.22345 -0.00000 0.00000 -0.00002 -0.00002 -2.22346 D15 -0.16032 -0.00000 0.00000 -0.00002 -0.00002 -0.16034 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02902 D19 0.11911 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12642 0.00000 0.00000 0.00001 0.00001 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92119 D31 1.25050 -0.00000 0.00000 -0.00001 -0.00001 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99200 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 -0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22534 D36 1.17484 0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 0.00000 0.00000 -0.00001 -0.00001 -0.89101 D39 1.23014 0.00000 0.00000 0.00001 0.00001 1.23015 D40 -0.85401 0.00000 0.00000 0.00002 0.00002 -0.85399 D41 -2.96121 0.00000 0.00000 0.00002 0.00002 -2.96119 D42 -2.99825 0.00000 0.00000 0.00001 0.00001 -2.99824 D43 1.20079 -0.00000 0.00000 0.00001 0.00001 1.20080 D44 -0.90641 -0.00000 0.00000 0.00002 0.00002 -0.90639 D45 -0.88804 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97219 0.00000 0.00000 0.00001 0.00001 -2.97218 D47 1.20380 0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07158 0.00000 0.00000 0.00003 0.00003 -3.07155 D49 0.06355 0.00000 0.00000 0.00005 0.00005 0.06360 D50 1.14874 0.00000 0.00000 0.00003 0.00003 1.14877 D51 -1.99932 0.00000 0.00000 0.00005 0.00005 -1.99927 D52 -0.96996 0.00000 0.00000 0.00003 0.00003 -0.96992 D53 2.16517 0.00000 0.00000 0.00005 0.00005 2.16522 D54 1.11857 -0.00000 0.00000 -0.00001 -0.00001 1.11856 D55 -0.98381 -0.00000 0.00000 -0.00001 -0.00001 -0.98382 D56 -3.07149 -0.00000 0.00000 -0.00001 -0.00001 -3.07150 D57 -1.07252 0.00000 0.00000 -0.00001 -0.00001 -1.07253 D58 3.10828 0.00000 0.00000 -0.00001 -0.00001 3.10827 D59 1.02060 0.00000 0.00000 -0.00001 -0.00001 1.02059 D60 -3.12414 -0.00000 0.00000 -0.00001 -0.00001 -3.12414 D61 1.05667 -0.00000 0.00000 -0.00001 -0.00001 1.05666 D62 -1.03101 -0.00000 0.00000 -0.00001 -0.00001 -1.03102 D63 1.92996 0.00000 0.00000 0.00002 0.00002 1.92998 D64 -1.22230 0.00000 0.00000 0.00002 0.00002 -1.22228 D65 -2.17099 0.00000 0.00000 0.00002 0.00002 -2.17097 D66 0.95993 0.00000 0.00000 0.00003 0.00003 0.95995 D67 -0.10479 0.00000 0.00000 0.00002 0.00002 -0.10477 D68 3.02613 0.00000 0.00000 0.00003 0.00003 3.02616 D69 -0.00455 0.00000 0.00000 0.00001 0.00001 -0.00454 D70 3.13086 0.00000 0.00000 0.00001 0.00001 3.13087 D71 -3.13993 -0.00000 0.00000 -0.00001 -0.00001 -3.13994 D72 -0.00452 -0.00000 0.00000 -0.00001 -0.00001 -0.00453 D73 -3.13277 -0.00000 0.00000 -0.00001 -0.00001 -3.13278 D74 0.01626 -0.00000 0.00000 -0.00001 -0.00001 0.01625 D75 0.00276 0.00000 0.00000 0.00001 0.00001 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13841 0.00000 0.00000 0.00001 0.00001 3.13842 D78 -0.00165 0.00000 0.00000 0.00001 0.00001 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92640 0.00000 0.00000 0.00008 0.00008 -2.92632 D90 0.21682 0.00000 0.00000 0.00008 0.00008 0.21690 D91 0.22985 0.00000 0.00000 0.00009 0.00009 0.22994 D92 -2.91012 0.00000 0.00000 0.00009 0.00009 -2.91002 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 0.00000 0.00000 0.00001 0.00001 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00001 -0.00001 3.12349 D112 -0.01140 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-9.671676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701241 2.596203 2 9 0 -3.549692 -0.999952 1.766484 3 9 0 -6.991845 -0.956890 -1.399043 4 8 0 -0.814823 0.236534 -1.265598 5 7 0 -2.119248 2.019133 0.700712 6 7 0 1.555788 -1.052672 0.249853 7 7 0 -1.848972 2.725777 -0.421550 8 7 0 -3.658835 3.572140 0.623506 9 7 0 8.633205 0.990211 -1.670516 10 6 0 -1.514158 -0.222349 -0.134555 11 6 0 -0.878708 -1.580826 0.288848 12 6 0 -1.367239 0.817526 1.004072 13 6 0 -2.998761 -0.433022 -0.467696 14 6 0 -0.818959 -2.561845 -0.886518 15 6 0 0.489516 -1.408361 0.897827 16 6 0 -3.943044 -0.806158 0.487310 17 6 0 -3.470905 -0.247433 -1.767018 18 6 0 2.659046 -0.984244 1.074819 19 6 0 -5.286133 -0.988483 0.208110 20 6 0 -4.810058 -0.419743 -2.100296 21 6 0 -3.203860 2.529748 1.300532 22 6 0 2.417612 -1.300323 2.383226 23 6 0 -5.695383 -0.787365 -1.100695 24 6 0 3.954101 -0.573982 0.498413 25 6 0 -2.799317 3.644591 -0.421957 26 6 0 5.152284 -0.726566 1.207335 27 6 0 3.990550 -0.017049 -0.785832 28 6 0 6.357722 -0.323894 0.655572 29 6 0 5.190588 0.387123 -1.349170 30 6 0 6.379793 0.236070 -0.627274 31 6 0 7.625997 0.652857 -1.204349 32 1 0 -1.530185 -1.997609 1.061715 33 1 0 -0.313096 1.081628 1.107614 34 1 0 -1.735289 0.429376 1.952644 35 1 0 -0.160352 -2.178875 -1.666809 36 1 0 -1.815120 -2.714647 -1.308429 37 1 0 -0.436396 -3.527054 -0.546642 38 1 0 -1.012753 1.183330 -1.366062 39 1 0 -2.758106 0.033438 -2.532437 40 1 0 -5.983036 -1.274999 0.985228 41 1 0 -5.163952 -0.273239 -3.113426 42 1 0 -3.613219 2.120626 2.212752 43 1 0 3.102527 -1.307137 3.218089 44 1 0 -2.866933 4.390561 -1.200574 45 1 0 5.152787 -1.174162 2.194896 46 1 0 3.064273 0.097096 -1.336168 47 1 0 7.280720 -0.446825 1.210492 48 1 0 5.210254 0.819995 -2.342867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447626 0.000000 3 F 8.755395 4.676626 0.000000 4 O 4.599856 4.266372 6.292668 0.000000 5 N 5.073720 3.506696 6.083411 2.957289 0.000000 6 N 2.560114 5.326245 8.705749 3.094906 4.810940 7 N 5.960606 4.643383 6.400521 2.824573 1.353465 8 N 7.159230 4.714057 5.975932 4.773194 2.188177 9 N 9.348027 12.813926 15.748241 9.486686 11.058781 10 C 3.851049 2.891715 5.669527 1.406734 2.467396 11 C 2.834482 3.107246 6.372497 2.392317 3.829918 12 C 3.663043 2.940680 6.368650 2.407097 1.449622 13 C 5.014807 2.369915 4.133590 2.419615 2.855133 14 C 3.920873 4.115195 6.398678 2.823941 5.019502 15 C 1.745042 4.151694 7.839017 3.014529 4.311869 16 C 5.234256 1.352246 3.588347 3.734389 3.369576 17 C 6.251319 3.613604 3.610506 2.745982 3.613031 18 C 2.534341 6.247166 9.962954 4.362983 5.656175 19 C 6.542597 2.333214 2.343799 4.864678 4.395176 20 C 7.400045 4.108181 2.353821 4.133924 4.586308 21 C 5.942869 3.577079 5.813190 4.189433 1.340483 22 C 1.715557 6.006605 10.146989 5.111211 5.867941 23 C 7.497710 3.587464 1.341106 4.989531 4.889810 24 C 3.981610 7.622097 11.115786 5.148913 6.606870 25 C 7.097804 5.188846 6.301239 4.032964 2.089257 26 C 4.705625 8.724206 12.422807 6.530645 7.789140 27 C 4.968942 8.020952 11.039580 4.835916 6.609499 28 C 6.079612 9.992399 13.521577 7.446500 8.794931 29 C 6.287202 9.382099 12.256449 6.007880 7.765254 30 C 6.759436 10.288464 13.446913 7.222877 8.785018 31 C 8.190470 11.681338 14.707498 8.451302 10.023260 32 H 2.775275 2.360175 6.080145 3.304471 4.075725 33 H 3.334471 3.904182 7.419202 2.568667 2.075251 34 H 3.346072 2.317260 6.386464 3.352839 2.059632 35 H 4.387981 4.966386 6.945088 2.534463 5.202470 36 H 4.787582 3.924794 5.467760 3.116392 5.151486 37 H 3.827548 4.629191 7.092690 3.850285 5.928581 38 H 5.212901 4.584280 6.350682 0.972467 2.488865 39 H 6.458463 4.491685 4.493315 2.328622 3.847646 40 H 6.949012 2.570442 2.608378 5.836212 5.085382 41 H 8.352863 5.191095 2.597630 4.752816 5.391924 42 H 5.822958 3.152967 5.825057 4.845590 2.128031 43 H 2.452440 6.815683 11.105716 6.150772 6.683426 44 H 8.043850 6.190899 6.756443 4.633716 3.130111 45 H 4.439284 8.714759 12.667111 7.041126 8.081597 46 H 4.898208 7.387456 10.111397 3.882243 5.891688 47 H 6.780241 10.858770 14.518125 8.493280 9.731403 48 H 7.108251 9.845589 12.366865 6.148373 8.026387 6 7 8 9 10 6 N 0.000000 7 N 5.130288 0.000000 8 N 6.980028 2.254789 0.000000 9 N 7.612556 10.698044 12.768051 0.000000 10 C 3.203401 2.980925 4.424075 10.334334 0.000000 11 C 2.491433 4.471343 5.864653 10.046185 1.558373 12 C 3.551137 2.430203 3.603351 10.353363 1.548998 13 C 4.652178 3.361868 4.203301 11.780280 1.536037 14 C 3.034529 5.407039 6.926098 10.127939 2.553819 15 C 1.297429 4.929541 6.487638 8.869566 2.546988 16 C 5.509474 4.205440 4.389626 12.885852 2.574303 17 C 5.475748 3.644301 4.509885 12.167602 2.548415 18 C 1.379286 6.027073 7.802560 6.864831 4.411203 19 C 6.842349 5.099635 4.860034 14.184231 3.864217 20 C 6.815262 4.634708 4.967851 13.523831 3.842662 21 C 6.049125 2.199935 1.323611 12.300951 3.533922 22 C 2.314163 6.502306 7.985030 7.766142 4.791666 23 C 7.380640 5.253407 5.111328 14.449668 4.328430 24 C 2.458217 6.738724 8.669646 5.389338 5.515991 25 C 6.440695 1.321883 1.355364 11.802847 4.085028 26 C 3.736027 7.974304 9.821178 4.831787 6.818824 27 C 2.841342 6.461874 8.566306 4.832337 5.546902 28 C 4.873837 8.821026 10.747628 3.509328 7.912086 29 C 4.223939 7.475640 9.609791 3.509784 6.841080 30 C 5.069638 8.599624 10.652129 2.595178 7.922587 31 C 6.470778 9.730612 11.798758 1.159995 9.244072 32 H 3.327951 4.961056 5.978735 10.940139 2.140764 33 H 2.963734 2.720383 4.198926 9.368173 2.164691 34 H 3.990884 3.305023 3.917091 10.997613 2.197736 35 H 2.808391 5.334578 7.110491 9.347179 2.829944 36 H 4.068590 5.512342 6.830472 11.091644 2.771301 37 H 3.275021 6.411624 7.883648 10.194431 3.500352 38 H 3.769388 1.992614 4.082467 9.652694 1.934928 39 H 5.246947 3.539924 4.826355 11.463869 2.713424 40 H 7.577867 5.922476 5.387718 15.027263 4.725765 41 H 7.554738 5.218178 5.569288 13.929818 4.711396 42 H 6.375063 3.227742 2.152830 12.896996 3.924976 43 H 3.356722 7.350422 8.732423 7.730760 5.807820 44 H 7.161912 2.101102 2.150393 12.001516 4.923955 45 H 4.091009 8.430893 10.131206 5.633758 7.126041 46 H 2.472439 5.646811 7.817700 5.649995 4.744255 47 H 5.836499 9.802053 11.669211 3.492062 8.899967 48 H 4.856356 7.560168 9.748559 3.492510 7.154079 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526744 2.528208 0.000000 14 C 1.532140 3.910893 3.075521 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166962 3.088391 1.393893 3.837935 4.492077 17 C 3.567072 3.638473 1.394848 3.628305 4.912645 18 C 3.672787 4.411616 5.890160 4.293272 2.217671 19 C 4.447783 4.387818 2.448943 4.861000 5.831819 20 C 4.744643 4.798013 2.438515 4.689427 6.168597 21 C 4.829767 2.528393 3.456401 6.032848 5.414046 22 C 3.915459 4.551093 6.181995 4.770540 2.436316 23 C 5.075506 5.073317 2.792493 5.193665 6.529371 24 C 4.941022 5.523463 7.021077 5.352731 3.585955 25 C 5.612394 3.475155 4.082745 6.531269 6.171756 26 C 6.160052 6.702963 8.326550 6.588491 4.722504 27 C 5.225898 5.710182 7.008902 5.442196 4.126463 28 C 7.353930 7.816605 9.424299 7.674061 5.972487 29 C 6.587282 6.980551 8.277383 6.710076 5.511156 30 C 7.538317 7.938254 9.403745 7.727714 6.302813 31 C 8.919024 9.261886 10.705478 9.041714 7.719917 32 H 1.093368 2.820435 2.635099 2.149376 2.110276 33 H 2.842350 1.091645 3.462450 4.184178 2.624546 34 H 2.746426 1.088995 2.863239 4.224678 3.072405 35 H 2.167555 4.191491 3.541530 1.090542 2.755608 36 H 2.171109 4.245527 2.704376 1.092563 3.447505 37 H 2.163675 4.706013 4.018081 1.092474 2.726291 38 H 3.224477 2.424253 2.713647 3.780721 3.754845 39 H 3.754682 3.880232 2.130412 3.633846 4.938881 40 H 5.160681 5.067997 3.424297 5.641550 6.474515 41 H 5.625706 5.706013 3.422495 5.392198 7.024268 42 H 4.987956 2.864159 3.752797 6.272073 5.569130 43 H 4.950312 5.421704 7.181560 5.813789 3.495954 44 H 6.467525 4.458265 4.880722 7.254569 7.021149 45 H 6.338559 6.920667 8.607347 6.861671 4.845961 46 H 4.582925 5.063007 6.147817 4.727752 3.726461 47 H 8.289249 8.742333 10.415576 8.629922 6.866059 48 H 7.054454 7.380069 8.513180 7.064645 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796707 0.000000 19 C 1.383865 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135572 2.424634 0.000000 21 C 3.512263 4.146554 6.839061 4.231690 4.779645 22 C 6.655572 7.280640 1.367525 8.010995 8.550824 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900565 7.769783 1.475712 9.254080 9.142623 25 C 4.684447 4.172299 7.311647 5.295906 4.835154 26 C 9.124130 9.134316 2.510018 10.489404 10.501563 27 C 8.073753 7.529217 2.484027 9.380215 8.907338 28 C 10.313421 10.123077 3.780480 11.671386 11.503186 29 C 9.392540 8.694753 3.763652 10.680782 10.061220 30 C 10.435013 9.928194 4.269689 11.759728 11.305425 31 C 11.782747 11.147571 5.704849 13.092445 12.514338 32 H 2.751615 3.851135 4.310074 3.981723 4.821363 33 H 4.138240 4.472322 3.619742 5.461278 5.724287 34 H 2.923684 4.160086 4.698838 4.202644 5.157667 35 H 4.564355 3.834093 4.110070 5.586231 4.990212 36 H 3.375658 3.006504 5.356522 4.162627 3.855293 37 H 4.557292 4.631789 4.321664 5.525753 5.585529 38 H 3.997455 2.872344 4.913083 5.045449 4.186701 39 H 3.350802 1.082976 6.587375 3.865986 2.145374 40 H 2.151581 3.865430 8.647436 1.082440 3.409955 41 H 3.839260 2.163305 8.902035 3.399869 1.083115 42 H 3.413503 4.633199 7.090587 4.060023 5.146677 43 H 7.572860 8.317708 2.212361 8.918022 9.575055 44 H 5.568919 4.711330 8.037561 6.063912 5.265383 45 H 9.262042 9.535389 2.740326 10.627927 10.875482 46 H 7.296809 6.558421 2.673268 8.561107 7.928184 47 H 11.252776 11.158080 4.654792 12.618397 12.535907 48 H 9.717877 8.765473 4.630823 10.952270 10.099626 21 22 23 24 25 21 C 0.000000 22 C 6.887860 0.000000 23 C 4.793414 8.844292 0.000000 24 C 7.843019 2.537891 9.783415 0.000000 25 C 2.091291 7.716059 5.337614 8.015741 0.000000 26 C 8.968690 3.031559 11.090652 1.400534 9.218978 27 C 7.911929 3.763490 9.721616 1.400282 7.722843 28 C 9.999154 4.411651 12.189200 2.421701 10.037993 29 C 9.059720 4.946479 10.951965 2.422021 8.678099 30 C 10.041105 5.207926 12.127712 2.794161 9.793683 31 C 11.273107 6.619130 13.399408 4.229344 10.874271 32 H 4.832720 4.221101 4.846605 5.693981 5.970461 33 H 3.238948 3.841568 6.110545 4.617483 3.884541 34 H 2.644525 4.519274 5.146424 5.957405 4.136242 35 H 6.343436 4.880628 5.735272 4.918596 6.513566 36 H 6.019880 5.791774 4.337511 6.413348 6.495721 37 H 6.910554 4.657018 5.955654 5.393444 7.551916 38 H 3.704661 5.656243 5.087345 5.588743 3.184486 39 H 4.595859 7.261592 3.369154 7.389773 4.182852 40 H 4.722218 8.516215 2.161390 9.973721 6.026492 41 H 5.584060 9.420626 2.144255 9.811968 5.308945 42 H 1.080325 6.935624 4.875526 8.213660 3.150650 43 H 7.626875 1.079885 9.814544 2.942674 8.520640 44 H 3.135550 8.553139 5.900934 8.605797 1.080411 45 H 9.184356 2.744553 11.344308 2.162202 9.659413 46 H 7.222152 4.025523 8.807343 2.146585 6.913913 47 H 10.899289 5.074799 13.184718 3.404353 11.000532 48 H 9.327107 5.884773 11.093219 3.404991 8.707552 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720269 2.453950 2.454140 1.435183 32 H 6.803833 6.149355 8.073744 7.527822 8.391052 33 H 5.757594 4.828416 6.832250 6.067015 6.965599 34 H 7.023556 6.362686 8.230834 7.672779 8.517505 35 H 6.212407 4.762310 7.163776 5.942878 7.048836 36 H 7.669828 6.423079 8.738898 7.661761 8.736550 37 H 6.492496 5.654661 7.606943 6.901288 7.786400 38 H 6.948220 5.177897 7.789905 6.254253 7.489516 39 H 8.782811 6.971193 9.663819 8.044063 9.336589 40 H 11.151029 10.207424 12.381743 11.535248 12.558782 41 H 11.193713 9.449245 12.122577 10.524504 11.819407 42 H 9.270998 8.448577 10.383648 9.653981 10.558294 43 H 2.929453 4.299337 4.257881 5.300035 5.282875 44 H 9.812790 8.162359 10.524524 8.998513 10.153344 45 H 1.084260 3.402124 2.131746 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279989 3.311361 0.000000 34 H 9.881812 2.593468 1.778240 0.000000 35 H 8.298181 3.058454 4.283880 4.731156 0.000000 36 H 10.024251 2.492572 4.743948 4.530546 1.775879 37 H 9.105295 2.474347 4.898133 4.856634 1.774418 38 H 8.656532 4.034874 2.572729 3.479125 3.481588 39 H 10.486996 4.307073 4.508519 4.617237 3.520223 40 H 13.918212 4.511751 6.141407 4.678049 6.461728 41 H 12.964760 5.797372 6.571426 6.157472 5.546185 42 H 11.838534 4.756446 3.632032 2.540592 6.742328 43 H 6.622787 5.156425 4.671915 5.293514 5.938731 44 H 11.138762 6.907500 4.774814 5.187908 7.120424 45 H 4.583626 6.828197 6.012209 7.076412 6.644671 46 H 4.597344 5.589873 4.283456 5.827734 3.960754 47 H 2.675813 8.947575 7.746792 9.088835 8.163847 48 H 2.675812 8.059999 6.517796 8.175852 6.188189 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815740 0.000000 39 H 3.152680 4.691570 2.393520 0.000000 40 H 4.970409 6.179287 6.022927 4.948348 0.000000 41 H 4.520305 6.286929 4.733638 2.493931 4.298068 42 H 6.245938 7.042922 4.522041 5.253989 4.318926 43 H 6.830352 5.623629 6.644727 8.319418 9.355969 44 H 7.183448 8.308054 3.708328 4.557436 6.825423 45 H 7.949724 6.655155 7.500138 9.294526 11.201786 46 H 5.631620 5.100245 4.219353 5.944343 9.440621 47 H 9.706816 8.492891 8.836160 10.724654 13.291494 48 H 7.932190 7.349008 6.309673 8.009330 11.864019 41 42 43 44 45 41 H 0.000000 42 H 6.041816 0.000000 43 H 10.463828 7.606675 0.000000 44 H 5.539524 4.166574 9.360705 0.000000 45 H 11.637227 9.364764 2.295250 10.334954 0.000000 46 H 8.426119 7.828053 4.765982 7.323348 4.294927 47 H 13.175593 11.237180 4.714644 11.497321 2.454825 48 H 10.460070 10.014938 6.315966 8.904758 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627173 0.0596611 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9246110170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8824942701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000008 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1608 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3341 2933. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000354 -0.000003609 -0.000002550 2 9 0.000000182 -0.000002141 -0.000000399 3 9 -0.000000665 0.000002030 0.000000354 4 8 -0.000000500 0.000001876 0.000000237 5 7 -0.000000295 -0.000000828 0.000003256 6 7 0.000000097 -0.000000759 -0.000001345 7 7 0.000000298 0.000000241 0.000003692 8 7 -0.000000007 -0.000001007 0.000005325 9 7 -0.000000565 0.000001836 -0.000000524 10 6 -0.000000038 0.000000125 0.000000745 11 6 0.000000183 -0.000000527 -0.000001960 12 6 0.000000240 -0.000001260 0.000001165 13 6 -0.000000179 0.000000727 -0.000000047 14 6 -0.000000316 0.000001022 -0.000003080 15 6 0.000000253 -0.000000915 -0.000001662 16 6 0.000000647 -0.000000756 0.000000302 17 6 -0.000000509 0.000002637 0.000000514 18 6 0.000000180 -0.000001227 -0.000001738 19 6 -0.000000554 -0.000000108 -0.000000355 20 6 -0.000000437 0.000002790 0.000000652 21 6 0.000000950 -0.000001519 0.000004253 22 6 0.000000765 -0.000003270 -0.000002151 23 6 0.000000297 0.000001512 0.000000733 24 6 0.000000156 -0.000000984 -0.000001564 25 6 0.000000070 0.000000657 0.000006389 26 6 0.000000267 -0.000001589 -0.000002208 27 6 -0.000000278 0.000000912 -0.000000883 28 6 -0.000000203 -0.000001212 -0.000001739 29 6 -0.000000102 0.000001478 -0.000000254 30 6 -0.000000054 0.000000731 -0.000001309 31 6 0.000000011 0.000001479 -0.000000813 32 1 0.000000279 -0.000001531 -0.000002112 33 1 0.000000268 -0.000001448 0.000001568 34 1 0.000000420 -0.000002490 0.000001091 35 1 -0.000000448 0.000002216 -0.000002621 36 1 -0.000000400 0.000001718 -0.000003027 37 1 -0.000000194 0.000000699 -0.000004471 38 1 -0.000000236 0.000001824 0.000001936 39 1 -0.000000437 0.000003490 0.000000898 40 1 0.000000323 -0.000001207 -0.000000128 41 1 -0.000000758 0.000004220 0.000001003 42 1 0.000000373 -0.000002689 0.000003772 43 1 0.000000778 -0.000004384 -0.000002374 44 1 -0.000000171 0.000001614 0.000006546 45 1 0.000000450 -0.000003098 -0.000002502 46 1 -0.000000298 0.000001628 -0.000000445 47 1 0.000000321 -0.000001815 -0.000002121 48 1 -0.000000518 0.000002912 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000118 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 2.32D-10 DEPred=-9.67D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.69399262D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66369 0.33631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 -0.00000 -0.00000 0.00000 -0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09040 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 0.00000 3.12250 D5 -2.84319 -0.00000 0.00001 0.00000 0.00001 -2.84318 D6 -0.75744 0.00000 0.00001 0.00000 0.00001 -0.75743 D7 1.35575 -0.00000 0.00001 0.00000 0.00001 1.35575 D8 3.03743 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 0.00000 0.00000 -0.00000 0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 -0.00000 0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 0.00000 3.12154 D13 1.97337 0.00000 0.00000 0.00000 0.00001 1.97338 D14 -2.22346 0.00000 0.00001 0.00000 0.00001 -2.22345 D15 -0.16034 0.00000 0.00001 0.00000 0.00001 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 -0.00000 -0.00000 -0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00000 -0.00000 0.00000 -0.92119 D31 1.25050 0.00000 0.00000 -0.00000 0.00000 1.25050 D32 -2.98703 0.00000 0.00000 -0.00000 0.00000 -2.98703 D33 -2.99200 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 -0.00000 0.00000 -0.82031 D35 1.22534 0.00000 0.00000 -0.00000 -0.00000 1.22534 D36 1.17484 -0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93666 -0.00000 0.00000 -0.00000 0.00000 -2.93666 D38 -0.89101 -0.00000 0.00000 -0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00001 1.23015 D40 -0.85399 -0.00000 -0.00001 0.00000 -0.00001 -0.85400 D41 -2.96119 -0.00000 -0.00001 -0.00000 -0.00001 -2.96120 D42 -2.99824 -0.00000 -0.00000 0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 -0.00001 0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 -0.00001 0.00000 -0.00001 -3.07155 D49 0.06360 -0.00000 -0.00002 0.00000 -0.00001 0.06358 D50 1.14877 -0.00000 -0.00001 0.00000 -0.00001 1.14876 D51 -1.99927 -0.00000 -0.00002 0.00000 -0.00001 -1.99929 D52 -0.96992 -0.00000 -0.00001 0.00000 -0.00001 -0.96994 D53 2.16522 -0.00000 -0.00002 0.00000 -0.00002 2.16520 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 0.00000 -0.00001 -0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 -0.00001 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00001 -0.00000 1.02059 D60 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92998 0.00000 -0.00001 0.00000 -0.00000 1.92997 D64 -1.22228 -0.00000 -0.00001 -0.00000 -0.00001 -1.22229 D65 -2.17097 0.00000 -0.00001 0.00000 -0.00000 -2.17098 D66 0.95995 -0.00000 -0.00001 -0.00000 -0.00001 0.95994 D67 -0.10477 -0.00000 -0.00001 0.00000 -0.00001 -0.10477 D68 3.02616 -0.00000 -0.00001 -0.00000 -0.00001 3.02615 D69 -0.00454 0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00001 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13139 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92632 -0.00000 -0.00003 0.00000 -0.00003 -2.92635 D90 0.21690 -0.00000 -0.00003 0.00000 -0.00003 0.21687 D91 0.22994 -0.00000 -0.00003 -0.00000 -0.00003 0.22991 D92 -2.91002 -0.00000 -0.00003 -0.00000 -0.00003 -2.91006 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.999217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701234 2.596201 2 9 0 -3.549690 -0.999985 1.766479 3 9 0 -6.991847 -0.956891 -1.399044 4 8 0 -0.814829 0.236546 -1.265595 5 7 0 -2.119262 2.019132 0.700717 6 7 0 1.555793 -1.052668 0.249852 7 7 0 -1.848983 2.725779 -0.421543 8 7 0 -3.658848 3.572139 0.623511 9 7 0 8.633217 0.990185 -1.670523 10 6 0 -1.514162 -0.222345 -0.134553 11 6 0 -0.878704 -1.580821 0.288845 12 6 0 -1.367250 0.817527 1.004076 13 6 0 -2.998763 -0.433023 -0.467695 14 6 0 -0.818951 -2.561834 -0.886526 15 6 0 0.489519 -1.408353 0.897825 16 6 0 -3.943043 -0.806177 0.487307 17 6 0 -3.470910 -0.247413 -1.767013 18 6 0 2.659050 -0.984239 1.074819 19 6 0 -5.286132 -0.988503 0.208106 20 6 0 -4.810063 -0.419725 -2.100291 21 6 0 -3.203873 2.529748 1.300537 22 6 0 2.417614 -1.300318 2.383225 23 6 0 -5.695384 -0.787367 -1.100695 24 6 0 3.954107 -0.573983 0.498412 25 6 0 -2.799328 3.644594 -0.421949 26 6 0 5.152285 -0.726538 1.207349 27 6 0 3.990562 -0.017084 -0.785848 28 6 0 6.357724 -0.323873 0.655584 29 6 0 5.190603 0.387081 -1.349187 30 6 0 6.379803 0.236056 -0.627277 31 6 0 7.626008 0.652837 -1.204353 32 1 0 -1.530178 -1.997612 1.061710 33 1 0 -0.313109 1.081633 1.107624 34 1 0 -1.735303 0.429374 1.952646 35 1 0 -0.160347 -2.178857 -1.666816 36 1 0 -1.815112 -2.714640 -1.308436 37 1 0 -0.436381 -3.527043 -0.546656 38 1 0 -1.012758 1.183343 -1.366051 39 1 0 -2.758113 0.033475 -2.532428 40 1 0 -5.983032 -1.275034 0.985221 41 1 0 -5.163960 -0.273204 -3.113418 42 1 0 -3.613235 2.120625 2.212756 43 1 0 3.102529 -1.307134 3.218089 44 1 0 -2.866943 4.390564 -1.200565 45 1 0 5.152783 -1.174106 2.194922 46 1 0 3.064290 0.097039 -1.336194 47 1 0 7.280718 -0.446781 1.210516 48 1 0 5.210273 0.819926 -2.342895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755397 4.676627 0.000000 4 O 4.599856 4.266374 6.292666 0.000000 5 N 5.073721 3.506714 6.083403 2.957286 0.000000 6 N 2.560113 5.326245 8.705755 3.094915 4.810952 7 N 5.960604 4.643399 6.400516 2.824567 1.353465 8 N 7.159232 4.714086 5.975928 4.773191 2.188177 9 N 9.348029 12.813936 15.748251 9.486702 11.058811 10 C 3.851048 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107240 6.372501 2.392318 3.829920 12 C 3.663044 2.940688 6.368644 2.407097 1.449622 13 C 5.014807 2.369916 4.133590 2.419614 2.855131 14 C 3.920875 4.115185 6.398685 2.823941 5.019502 15 C 1.745042 4.151690 7.839021 3.014532 4.311872 16 C 5.234253 1.352246 3.588348 3.734388 3.369583 17 C 6.251322 3.613604 3.610506 2.745979 3.613014 18 C 2.534341 6.247167 9.962960 4.362991 5.656187 19 C 6.542595 2.333214 2.343800 4.864677 4.395179 20 C 7.400048 4.108181 2.353821 4.133921 4.586293 21 C 5.942872 3.577108 5.813186 4.189432 1.340483 22 C 1.715557 6.006604 10.146993 5.111216 5.867949 23 C 7.497711 3.587464 1.341106 4.989529 4.889803 24 C 3.981610 7.622102 11.115793 5.148925 6.606889 25 C 7.097802 5.188869 6.301237 4.032960 2.089256 26 C 4.705624 8.724205 12.422813 6.530653 7.789144 27 C 4.968944 8.020964 11.039590 4.835936 6.609539 28 C 6.079612 9.992400 13.521585 7.446511 8.794942 29 C 6.287204 9.382113 12.256461 6.007900 7.765296 30 C 6.759437 10.288473 13.446924 7.222893 8.785045 31 C 8.190472 11.681348 14.707508 8.451318 10.023289 32 H 2.775273 2.360167 6.080151 3.304472 4.075729 33 H 3.334468 3.904187 7.419198 2.568670 2.075251 34 H 3.346077 2.317266 6.386455 3.352839 2.059632 35 H 4.387984 4.966376 6.945091 2.534461 5.202467 36 H 4.787582 3.924781 5.467767 3.116392 5.151486 37 H 3.827552 4.629180 7.092699 3.850285 5.928582 38 H 5.212898 4.584287 6.350684 0.972467 2.488860 39 H 6.458467 4.491685 4.493315 2.328617 3.847622 40 H 6.949008 2.570441 2.608380 5.836211 5.085390 41 H 8.352868 5.191096 2.597629 4.752813 5.391903 42 H 5.822966 3.153000 5.825051 4.845592 2.128032 43 H 2.452440 6.815683 11.105720 6.150778 6.683436 44 H 8.043847 6.190922 6.756441 4.633710 3.130110 45 H 4.439282 8.714753 12.667116 7.041131 8.081587 46 H 4.898212 7.387474 10.111409 3.882269 5.891744 47 H 6.780240 10.858769 14.518131 8.493289 9.731405 48 H 7.108254 9.845607 12.366878 6.148396 8.026441 6 7 8 9 10 6 N 0.000000 7 N 5.130296 0.000000 8 N 6.980039 2.254789 0.000000 9 N 7.612556 10.698073 12.768083 0.000000 10 C 3.203408 2.980923 4.424077 10.334346 0.000000 11 C 2.491434 4.471342 5.864657 10.046185 1.558374 12 C 3.551150 2.430203 3.603351 10.353387 1.548998 13 C 4.652184 3.361868 4.203304 11.780292 1.536037 14 C 3.034526 5.407035 6.926100 10.127930 2.553819 15 C 1.297429 4.929541 6.487642 8.869566 2.546989 16 C 5.509477 4.205449 4.389643 12.885862 2.574303 17 C 5.475758 3.644284 4.509868 12.167615 2.548415 18 C 1.379286 6.027081 7.802570 6.864832 4.411209 19 C 6.842353 5.099641 4.860048 14.184242 3.864217 20 C 6.815271 4.634693 4.967833 13.523843 3.842662 21 C 6.049137 2.199935 1.323611 12.300982 3.533925 22 C 2.314163 6.502310 7.985038 7.766144 4.791669 23 C 7.380646 5.253402 5.111326 14.449678 4.328429 24 C 2.458217 6.738739 8.669664 5.389339 5.516000 25 C 6.440703 1.321883 1.355364 11.802877 4.085029 26 C 3.736029 7.974305 9.821179 4.831787 6.818828 27 C 2.841339 6.461912 8.566347 4.832337 5.546918 28 C 4.873839 8.821033 10.747635 3.509329 7.912093 29 C 4.223937 7.475681 9.609835 3.509783 6.841097 30 C 5.069638 8.599649 10.652156 2.595178 7.922599 31 C 6.470778 9.730639 11.798788 1.159995 9.244085 32 H 3.327950 4.961058 5.978744 10.940138 2.140765 33 H 2.963749 2.720382 4.198924 9.368202 2.164692 34 H 3.990898 3.305023 3.917091 10.997639 2.197736 35 H 2.808390 5.334571 7.110489 9.347171 2.829943 36 H 4.068589 5.512340 6.830475 11.091637 2.771301 37 H 3.275014 6.411621 7.883652 10.194411 3.500353 38 H 3.769395 1.992606 4.082462 9.652712 1.934929 39 H 5.246959 3.539895 4.826326 11.463881 2.713423 40 H 7.577869 5.922486 5.387741 15.027272 4.725764 41 H 7.554749 5.218157 5.569261 13.929831 4.711396 42 H 6.375079 3.227743 2.152829 12.897028 3.924982 43 H 3.356721 7.350428 8.732432 7.730764 5.807823 44 H 7.161919 2.101101 2.150392 12.001546 4.923955 45 H 4.091013 8.430880 10.131191 5.633759 7.126041 46 H 2.472434 5.646868 7.817759 5.649994 4.744277 47 H 5.836501 9.802051 11.669208 3.492065 8.899971 48 H 4.856353 7.560223 9.748619 3.492508 7.154099 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528205 0.000000 14 C 1.532141 3.910894 3.075523 0.000000 15 C 1.507526 2.900590 3.870921 2.495300 0.000000 16 C 3.166960 3.088393 1.393893 3.837929 4.492076 17 C 3.567080 3.638464 1.394848 3.628318 4.912651 18 C 3.672788 4.411628 5.890165 4.293271 2.217671 19 C 4.447783 4.387818 2.448943 4.860998 5.831820 20 C 4.744650 4.798005 2.438515 4.689439 6.168602 21 C 4.829773 2.528393 3.456404 6.032852 5.414052 22 C 3.915460 4.551101 6.181998 4.770540 2.436316 23 C 5.075510 5.073311 2.792492 5.193670 6.529374 24 C 4.941022 5.523480 7.021085 5.352727 3.585955 25 C 5.612395 3.475155 4.082747 6.531269 6.171757 26 C 6.160055 6.702969 8.326554 6.588496 4.722506 27 C 5.225896 5.710215 7.008915 5.442178 4.126462 28 C 7.353931 7.816615 9.424305 7.674063 5.972488 29 C 6.587281 6.980585 8.277398 6.710059 5.511155 30 C 7.538318 7.938277 9.403756 7.727707 6.302813 31 C 8.919024 9.261910 10.705490 9.041706 7.719918 32 H 1.093368 2.820438 2.635102 2.149376 2.110275 33 H 2.842351 1.091645 3.462449 4.184180 2.624549 34 H 2.746430 1.088995 2.863235 4.224681 3.072413 35 H 2.167554 4.191491 3.541529 1.090542 2.755609 36 H 2.171109 4.245527 2.704377 1.092563 3.447506 37 H 2.163675 4.706015 4.018084 1.092474 2.726291 38 H 3.224477 2.424251 2.713650 3.780722 3.754845 39 H 3.754692 3.880219 2.130412 3.633865 4.938889 40 H 5.160679 5.067998 3.424297 5.641545 6.474513 41 H 5.625716 5.706002 3.422494 5.392215 7.024276 42 H 4.987966 2.864161 3.752801 6.272081 5.569141 43 H 4.950313 5.421712 7.181563 5.813789 3.495954 44 H 6.467525 4.458264 4.880724 7.254567 7.021148 45 H 6.338564 6.920661 8.607349 6.861685 4.845964 46 H 4.582921 5.063054 6.147834 4.727723 3.726458 47 H 8.289252 8.742337 10.415581 8.629929 6.866060 48 H 7.054451 7.380111 8.513198 7.064620 6.144348 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630574 6.796715 0.000000 19 C 1.383866 2.783045 7.992317 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512279 4.146540 6.839073 4.231701 4.779630 22 C 6.655572 7.280646 1.367525 8.010997 8.550829 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900570 7.769793 1.475712 9.254086 9.142632 25 C 4.684462 4.172282 7.311655 5.295918 4.835139 26 C 9.124132 9.134324 2.510018 10.489406 10.501571 27 C 8.073765 7.529230 2.484028 9.380226 8.907350 28 C 10.313425 10.123086 3.780480 11.671390 11.503196 29 C 9.392553 8.694767 3.763652 10.680794 10.061233 30 C 10.435022 9.928206 4.269689 11.759738 11.305437 31 C 11.782757 11.147584 5.704850 13.092455 12.514350 32 H 2.751613 3.851144 4.310073 3.981724 4.821372 33 H 4.138241 4.472316 3.619756 5.461277 5.724281 34 H 2.923682 4.160077 4.698853 4.202639 5.157656 35 H 4.564349 3.834102 4.110070 5.586228 4.990221 36 H 3.375651 3.006521 5.356522 4.162623 3.855309 37 H 4.557288 4.631804 4.321658 5.525752 5.585544 38 H 3.997460 2.872341 4.913088 5.045454 4.186700 39 H 3.350802 1.082976 6.587385 3.865986 2.145374 40 H 2.151581 3.865431 8.647437 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413520 4.633187 7.090603 4.060035 5.146664 43 H 7.572860 8.317714 2.212361 8.918024 9.575060 44 H 5.568933 4.711313 8.037567 6.063926 5.265368 45 H 9.262039 9.535396 2.740326 10.627927 10.875489 46 H 7.296826 6.558437 2.673269 8.561122 7.928198 47 H 11.252778 11.158089 4.654792 12.618399 12.535915 48 H 9.717893 8.765489 4.630823 10.952285 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887869 0.000000 23 C 4.793411 8.844295 0.000000 24 C 7.843037 2.537891 9.783422 0.000000 25 C 2.091290 7.716064 5.337613 8.015755 0.000000 26 C 8.968693 3.031556 11.090657 1.400534 9.218977 27 C 7.911969 3.763493 9.721626 1.400282 7.722883 28 C 9.999163 4.411650 12.189207 2.421701 10.037998 29 C 9.059762 4.946481 10.951977 2.422021 8.678142 30 C 10.041132 5.207927 12.127722 2.794162 9.793708 31 C 11.273136 6.619131 13.399419 4.229345 10.874300 32 H 4.832730 4.221100 4.846610 5.693979 5.970466 33 H 3.238946 3.841575 6.110541 4.617503 3.884539 34 H 2.644526 4.519287 5.146415 5.957424 4.136241 35 H 6.343436 4.880630 5.735274 4.918594 6.513561 36 H 6.019884 5.791774 4.337517 6.413345 6.495722 37 H 6.910561 4.657016 5.955661 5.393432 7.551916 38 H 3.704657 5.656244 5.087346 5.588754 3.184480 39 H 4.595835 7.261598 3.369154 7.389783 4.182822 40 H 4.722236 8.516214 2.161390 9.973724 6.026511 41 H 5.584038 9.420633 2.144255 9.811979 5.308920 42 H 1.080325 6.935637 4.875522 8.213681 3.150649 43 H 7.626886 1.079885 9.814547 2.942675 8.520646 44 H 3.135550 8.553142 5.900934 8.605811 1.080411 45 H 9.184343 2.744547 11.344311 2.162202 9.659397 46 H 7.222208 4.025528 8.807356 2.146585 6.913971 47 H 10.899288 5.074796 13.184723 3.404352 11.000528 48 H 9.327162 5.884776 11.093233 3.404991 8.707611 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788814 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454139 1.435183 32 H 6.803833 6.149352 8.073744 7.527820 8.391051 33 H 5.757600 4.828458 6.832262 6.067056 6.965626 34 H 7.023565 6.362720 8.230847 7.672813 8.517530 35 H 6.212416 4.762291 7.163781 5.942861 7.048830 36 H 7.669833 6.423064 8.738901 7.661747 8.736544 37 H 6.492499 5.654630 7.606940 6.901258 7.786384 38 H 6.948222 5.177922 7.789912 6.254280 7.489533 39 H 8.782821 6.971207 9.663830 8.044078 9.336603 40 H 11.151029 10.207433 12.381745 11.535259 12.558790 41 H 11.193724 9.449257 12.122589 10.524518 11.819421 42 H 9.271004 8.448619 10.383660 9.654024 10.558323 43 H 2.929448 4.299342 4.257878 5.300040 5.282877 44 H 9.812787 8.162398 10.524528 8.998557 10.153369 45 H 1.084260 3.402124 2.131746 3.872911 3.385105 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280017 3.311361 0.000000 34 H 9.881838 2.593473 1.778241 0.000000 35 H 8.298174 3.058454 4.283882 4.731158 0.000000 36 H 10.024245 2.492571 4.743949 4.530547 1.775879 37 H 9.105277 2.474347 4.898136 4.856639 1.774418 38 H 8.656551 4.034875 2.572727 3.479122 3.481587 39 H 10.487010 4.307084 4.508510 4.617225 3.520239 40 H 13.918221 4.511749 6.141407 4.678046 6.461722 41 H 12.964774 5.797383 6.571418 6.157460 5.546198 42 H 11.838565 4.756460 3.632032 2.540594 6.742333 43 H 6.622789 5.156424 4.671922 5.293527 5.938734 44 H 11.138790 6.907505 4.774812 5.187907 7.120417 45 H 4.583626 6.828199 6.012200 7.076410 6.644690 46 H 4.597343 5.589869 4.283514 5.827779 3.960719 47 H 2.675814 8.947575 7.746796 9.088841 8.163858 48 H 2.675812 8.059996 6.517847 8.175894 6.188162 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980121 4.815740 0.000000 39 H 3.152705 4.691591 2.393511 0.000000 40 H 4.970401 6.179282 6.022932 4.948348 0.000000 41 H 4.520327 6.286950 4.733634 2.493933 4.298068 42 H 6.245946 7.042934 4.522039 5.253970 4.318944 43 H 6.830351 5.623627 6.644728 8.319424 9.355968 44 H 7.183448 8.308052 3.708323 4.557404 6.825443 45 H 7.949738 6.655173 7.500133 9.294535 11.201783 46 H 5.631596 5.100200 4.219392 5.944358 9.440634 47 H 9.706824 8.492896 8.836162 10.724664 13.291494 48 H 7.932169 7.348967 6.309709 8.009346 11.864034 41 42 43 44 45 41 H 0.000000 42 H 6.041796 0.000000 43 H 10.463835 7.606690 0.000000 44 H 5.539497 4.166573 9.360709 0.000000 45 H 11.637238 9.364756 2.295236 10.334936 0.000000 46 H 8.426132 7.828109 4.765990 7.323406 4.294927 47 H 13.175605 11.237183 4.714638 11.497315 2.454824 48 H 10.460084 10.014993 6.315973 8.904819 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833778 0.0627171 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9235683727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8814516676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3354 2480. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000003446 -0.000002307 2 9 0.000000359 -0.000002244 -0.000000457 3 9 -0.000000412 0.000001972 0.000000442 4 8 -0.000000180 0.000001720 0.000000590 5 7 0.000000151 -0.000000881 0.000003413 6 7 0.000000210 -0.000000248 -0.000001659 7 7 -0.000000050 0.000000534 0.000004092 8 7 0.000000283 -0.000000708 0.000005652 9 7 -0.000000450 0.000001898 -0.000000493 10 6 -0.000000128 0.000000189 0.000000175 11 6 -0.000000074 -0.000000327 -0.000001805 12 6 0.000000306 -0.000001358 0.000001502 13 6 -0.000000210 0.000000656 0.000000263 14 6 -0.000000291 0.000001175 -0.000003053 15 6 0.000000083 -0.000001362 -0.000001770 16 6 0.000000217 -0.000000509 -0.000000023 17 6 -0.000000344 0.000002331 0.000000646 18 6 0.000000275 -0.000001606 -0.000001726 19 6 0.000000020 -0.000000143 0.000000053 20 6 -0.000000455 0.000002876 0.000000628 21 6 0.000000465 -0.000001824 0.000004187 22 6 0.000000531 -0.000003225 -0.000002247 23 6 -0.000000243 0.000001602 0.000000436 24 6 0.000000061 -0.000000793 -0.000001616 25 6 -0.000000011 0.000000706 0.000005534 26 6 0.000000183 -0.000001790 -0.000002089 27 6 -0.000000195 0.000000877 -0.000000703 28 6 0.000000156 -0.000001229 -0.000001592 29 6 -0.000000557 0.000001679 -0.000000628 30 6 -0.000000271 0.000000552 -0.000000917 31 6 0.000000216 0.000001507 -0.000001042 32 1 0.000000198 -0.000001391 -0.000002161 33 1 0.000000316 -0.000001493 0.000001613 34 1 0.000000480 -0.000002540 0.000001090 35 1 -0.000000418 0.000002183 -0.000002737 36 1 -0.000000360 0.000001747 -0.000003029 37 1 -0.000000201 0.000000694 -0.000004425 38 1 -0.000000272 0.000001724 0.000001930 39 1 -0.000000587 0.000003335 0.000000806 40 1 0.000000195 -0.000001141 -0.000000170 41 1 -0.000000730 0.000004173 0.000000934 42 1 0.000000568 -0.000002828 0.000003731 43 1 0.000000683 -0.000004355 -0.000002346 44 1 -0.000000142 0.000001625 0.000006562 45 1 0.000000505 -0.000003153 -0.000002654 46 1 -0.000000274 0.000001727 -0.000000425 47 1 0.000000317 -0.000001901 -0.000002200 48 1 -0.000000488 0.000003015 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006562 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000114 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -3.96D-11 DEPred=-3.00D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.69028977D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25363 0.74637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 -0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96071 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 0.00000 -0.00000 3.12250 D5 -2.84318 -0.00000 -0.00001 0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 -0.00001 0.00001 -0.00000 -0.75743 D7 1.35575 0.00000 -0.00000 0.00000 -0.00000 1.35575 D8 3.03744 0.00000 -0.00000 0.00001 0.00000 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 0.00000 -0.00000 0.00000 0.00000 -1.02794 D11 1.05841 -0.00000 -0.00000 0.00000 0.00000 1.05841 D12 3.12154 0.00000 -0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 -0.00001 0.00001 0.00000 1.97338 D14 -2.22345 -0.00000 -0.00001 0.00001 0.00000 -2.22345 D15 -0.16033 -0.00000 -0.00001 0.00001 0.00000 -0.16032 D16 -0.01599 -0.00000 -0.00000 0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00001 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 -0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 -0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 -0.00000 0.00000 0.00000 -0.92119 D31 1.25050 -0.00000 -0.00000 0.00000 0.00000 1.25050 D32 -2.98703 0.00000 -0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99200 D34 -0.82031 -0.00000 -0.00000 0.00000 0.00000 -0.82031 D35 1.22534 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 -0.00000 -0.00000 0.00000 0.00000 -2.93666 D38 -0.89100 0.00000 -0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00001 -0.00001 0.00000 -3.07155 D49 0.06358 0.00000 0.00001 -0.00001 0.00000 0.06359 D50 1.14876 0.00000 0.00001 -0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00001 -0.00001 0.00000 -1.99928 D52 -0.96994 0.00000 0.00001 -0.00001 0.00000 -0.96993 D53 2.16520 0.00000 0.00001 -0.00001 0.00000 2.16520 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92997 0.00000 0.00000 0.00000 0.00001 1.92998 D64 -1.22229 0.00000 0.00001 -0.00000 0.00000 -1.22229 D65 -2.17098 0.00000 0.00000 0.00000 0.00001 -2.17097 D66 0.95994 0.00000 0.00001 -0.00000 0.00000 0.95995 D67 -0.10477 0.00000 0.00000 0.00000 0.00001 -0.10477 D68 3.02615 0.00000 0.00001 -0.00000 0.00000 3.02615 D69 -0.00454 0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92635 0.00000 0.00002 0.00001 0.00003 -2.92632 D90 0.21687 0.00000 0.00002 0.00001 0.00003 0.21690 D91 0.22991 0.00000 0.00002 0.00000 0.00003 0.22994 D92 -2.91006 0.00000 0.00002 0.00000 0.00003 -2.91003 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 -0.00000 0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.772735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701240 2.596201 2 9 0 -3.549688 -0.999970 1.766484 3 9 0 -6.991850 -0.956898 -1.399034 4 8 0 -0.814832 0.236538 -1.265603 5 7 0 -2.119257 2.019135 0.700705 6 7 0 1.555792 -1.052667 0.249852 7 7 0 -1.848983 2.725775 -0.421560 8 7 0 -3.658839 3.572147 0.623501 9 7 0 8.633215 0.990198 -1.670512 10 6 0 -1.514162 -0.222347 -0.134557 11 6 0 -0.878705 -1.580822 0.288845 12 6 0 -1.367246 0.817530 1.004068 13 6 0 -2.998764 -0.433025 -0.467695 14 6 0 -0.818952 -2.561839 -0.886523 15 6 0 0.489518 -1.408354 0.897825 16 6 0 -3.943043 -0.806172 0.487312 17 6 0 -3.470913 -0.247424 -1.767013 18 6 0 2.659049 -0.984241 1.074820 19 6 0 -5.286132 -0.988500 0.208115 20 6 0 -4.810067 -0.419738 -2.100288 21 6 0 -3.203863 2.529757 1.300529 22 6 0 2.417614 -1.300324 2.383225 23 6 0 -5.695386 -0.787372 -1.100688 24 6 0 3.954105 -0.573983 0.498414 25 6 0 -2.799324 3.644593 -0.421964 26 6 0 5.152287 -0.726568 1.207338 27 6 0 3.990557 -0.017050 -0.785832 28 6 0 6.357726 -0.323900 0.655576 29 6 0 5.190598 0.387118 -1.349168 30 6 0 6.379801 0.236063 -0.627270 31 6 0 7.626006 0.652847 -1.204344 32 1 0 -1.530179 -1.997610 1.061712 33 1 0 -0.313104 1.081635 1.107611 34 1 0 -1.735296 0.429381 1.952640 35 1 0 -0.160349 -2.178863 -1.666813 36 1 0 -1.815113 -2.714646 -1.308432 37 1 0 -0.436383 -3.527047 -0.546650 38 1 0 -1.012762 1.183334 -1.366063 39 1 0 -2.758117 0.033459 -2.532431 40 1 0 -5.983031 -1.275025 0.985233 41 1 0 -5.163965 -0.273225 -3.113415 42 1 0 -3.613221 2.120641 2.212753 43 1 0 3.102530 -1.307141 3.218088 44 1 0 -2.866941 4.390561 -1.200583 45 1 0 5.152788 -1.174164 2.194899 46 1 0 3.064281 0.097097 -1.336168 47 1 0 7.280723 -0.446833 1.210498 48 1 0 5.210265 0.819990 -2.342865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599862 4.266374 6.292666 0.000000 5 N 5.073728 3.506710 6.083407 2.957287 0.000000 6 N 2.560113 5.326244 8.705755 3.094917 4.810947 7 N 5.960613 4.643395 6.400517 2.824567 1.353465 8 N 7.159238 4.714083 5.975940 4.773194 2.188177 9 N 9.348028 12.813932 15.748255 9.486704 11.058799 10 C 3.851051 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107243 6.372500 2.392318 3.829920 12 C 3.663051 2.940687 6.368646 2.407097 1.449622 13 C 5.014807 2.369916 4.133590 2.419614 2.855132 14 C 3.920872 4.115191 6.398684 2.823939 5.019502 15 C 1.745042 4.151690 7.839020 3.014534 4.311872 16 C 5.234252 1.352246 3.588348 3.734388 3.369583 17 C 6.251323 3.613604 3.610506 2.745979 3.613018 18 C 2.534341 6.247165 9.962959 4.362995 5.656186 19 C 6.542593 2.333214 2.343800 4.864677 4.395180 20 C 7.400047 4.108181 2.353821 4.133921 4.586297 21 C 5.942877 3.577106 5.813196 4.189434 1.340483 22 C 1.715558 6.006603 10.146991 5.111222 5.867953 23 C 7.497708 3.587464 1.341106 4.989529 4.889806 24 C 3.981610 7.622098 11.115793 5.148928 6.606883 25 C 7.097810 5.188866 6.301243 4.032961 2.089256 26 C 4.705624 8.724205 12.422813 6.530660 7.789153 27 C 4.968942 8.020956 11.039592 4.835933 6.609513 28 C 6.079611 9.992399 13.521586 7.446516 8.794947 29 C 6.287202 9.382105 12.256463 6.007898 7.765271 30 C 6.759436 10.288469 13.446926 7.222895 8.785035 31 C 8.190471 11.681343 14.707512 8.451320 10.023278 32 H 2.775273 2.360171 6.080147 3.304471 4.075730 33 H 3.334479 3.904186 7.419200 2.568670 2.075251 34 H 3.346082 2.317265 6.386457 3.352840 2.059632 35 H 4.387981 4.966381 6.945092 2.534459 5.202466 36 H 4.787579 3.924790 5.467767 3.116389 5.151487 37 H 3.827546 4.629187 7.092698 3.850284 5.928582 38 H 5.212906 4.584285 6.350683 0.972467 2.488860 39 H 6.458468 4.491685 4.493315 2.328616 3.847626 40 H 6.949005 2.570441 2.608380 5.836211 5.085390 41 H 8.352866 5.191095 2.597629 4.752813 5.391909 42 H 5.822969 3.152999 5.825064 4.845594 2.128032 43 H 2.452441 6.815681 11.105718 6.150785 6.683441 44 H 8.043856 6.190918 6.756446 4.633712 3.130110 45 H 4.439282 8.714755 12.667114 7.041139 8.081609 46 H 4.898210 7.387462 10.111411 3.882260 5.891702 47 H 6.780240 10.858770 14.518132 8.493296 9.731418 48 H 7.108252 9.845597 12.366881 6.148390 8.026404 6 7 8 9 10 6 N 0.000000 7 N 5.130293 0.000000 8 N 6.980035 2.254789 0.000000 9 N 7.612557 10.698065 12.768067 0.000000 10 C 3.203407 2.980923 4.424079 10.334345 0.000000 11 C 2.491434 4.471342 5.864659 10.046186 1.558374 12 C 3.551144 2.430203 3.603352 10.353377 1.548998 13 C 4.652184 3.361867 4.203310 11.780292 1.536037 14 C 3.034528 5.407034 6.926104 10.127935 2.553819 15 C 1.297429 4.929542 6.487643 8.869567 2.546990 16 C 5.509476 4.205447 4.389646 12.885861 2.574303 17 C 5.475758 3.644286 4.509878 12.167619 2.548415 18 C 1.379286 6.027083 7.802568 6.864832 4.411209 19 C 6.842352 5.099640 4.860054 14.184242 3.864217 20 C 6.815271 4.634695 4.967847 13.523848 3.842662 21 C 6.049132 2.199935 1.323611 12.300965 3.533927 22 C 2.314163 6.502318 7.985041 7.766143 4.791672 23 C 7.380645 5.253403 5.111337 14.449681 4.328429 24 C 2.458217 6.738738 8.669657 5.389339 5.515999 25 C 6.440700 1.321883 1.355364 11.802866 4.085030 26 C 3.736027 7.974319 9.821189 4.831788 6.818831 27 C 2.841342 6.461889 8.566318 4.832337 5.546912 28 C 4.873837 8.821044 10.747641 3.509329 7.912095 29 C 4.223939 7.475658 9.609805 3.509784 6.841091 30 C 5.069638 8.599643 10.652144 2.595178 7.922597 31 C 6.470778 9.730632 11.798773 1.159995 9.244084 32 H 3.327950 4.961058 5.978747 10.940139 2.140765 33 H 2.963742 2.720383 4.198923 9.368189 2.164692 34 H 3.990891 3.305023 3.917091 10.997626 2.197736 35 H 2.808392 5.334569 7.110492 9.347178 2.829943 36 H 4.068590 5.512338 6.830480 11.091643 2.771301 37 H 3.275016 6.411620 7.883656 10.194419 3.500353 38 H 3.769397 1.992606 4.082464 9.652713 1.934929 39 H 5.246959 3.539898 4.826337 11.463887 2.713423 40 H 7.577867 5.922484 5.387745 15.027271 4.725764 41 H 7.554749 5.218160 5.569276 13.929838 4.711396 42 H 6.375073 3.227743 2.152829 12.897009 3.924985 43 H 3.356721 7.350437 8.732436 7.730760 5.807827 44 H 7.161917 2.101101 2.150392 12.001537 4.923956 45 H 4.091008 8.430906 10.131215 5.633759 7.126046 46 H 2.472440 5.646825 7.817712 5.649995 4.744266 47 H 5.836498 9.802070 11.669223 3.492064 8.899976 48 H 4.856357 7.560186 9.748574 3.492508 7.154090 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910894 3.075524 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166960 3.088393 1.393893 3.837933 4.492075 17 C 3.567078 3.638466 1.394848 3.628316 4.912651 18 C 3.672788 4.411625 5.890165 4.293271 2.217671 19 C 4.447783 4.387818 2.448943 4.861000 5.831819 20 C 4.744647 4.798007 2.438515 4.689437 6.168601 21 C 4.829775 2.528393 3.456409 6.032856 5.414051 22 C 3.915460 4.551104 6.181999 4.770538 2.436317 23 C 5.075508 5.073313 2.792492 5.193670 6.529373 24 C 4.941022 5.523475 7.021085 5.352729 3.585955 25 C 5.612396 3.475155 4.082749 6.531270 6.171758 26 C 6.160052 6.702974 8.326556 6.588488 4.722504 27 C 5.225899 5.710194 7.008913 5.442193 4.126463 28 C 7.353930 7.816617 9.424307 7.674057 5.972486 29 C 6.587284 6.980565 8.277396 6.710073 5.511157 30 C 7.538319 7.938268 9.403756 7.727711 6.302813 31 C 8.919025 9.261900 10.705491 9.041712 7.719918 32 H 1.093368 2.820440 2.635100 2.149375 2.110274 33 H 2.842351 1.091645 3.462449 4.184179 2.624549 34 H 2.746430 1.088995 2.863236 4.224681 3.072410 35 H 2.167554 4.191489 3.541531 1.090542 2.755609 36 H 2.171109 4.245528 2.704378 1.092563 3.447506 37 H 2.163675 4.706015 4.018084 1.092474 2.726290 38 H 3.224477 2.424251 2.713649 3.780720 3.754848 39 H 3.754689 3.880221 2.130412 3.633861 4.938888 40 H 5.160679 5.067998 3.424297 5.641548 6.474512 41 H 5.625713 5.706005 3.422494 5.392211 7.024275 42 H 4.987968 2.864161 3.752807 6.272086 5.569139 43 H 4.950313 5.421717 7.181564 5.813787 3.495954 44 H 6.467526 4.458264 4.880726 7.254568 7.021150 45 H 6.338558 6.920676 8.607351 6.861667 4.845960 46 H 4.582927 5.063019 6.147829 4.727750 3.726461 47 H 8.289249 8.742345 10.415584 8.629918 6.866058 48 H 7.054456 7.380083 8.513194 7.064642 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630572 6.796716 0.000000 19 C 1.383866 2.783045 7.992315 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512283 4.146549 6.839069 4.231707 4.779641 22 C 6.655571 7.280647 1.367525 8.010995 8.550830 23 C 2.364911 2.384075 8.635287 1.385967 1.384972 24 C 7.900568 7.769794 1.475712 9.254085 9.142634 25 C 4.684462 4.172289 7.311655 5.295920 4.835147 26 C 9.124132 9.134327 2.510018 10.489406 10.501572 27 C 8.073760 7.529231 2.484027 9.380224 8.907353 28 C 10.313425 10.123089 3.780480 11.671390 11.503198 29 C 9.392549 8.694769 3.763652 10.680792 10.061237 30 C 10.435020 9.928209 4.269689 11.759737 11.305441 31 C 11.782756 11.147588 5.704850 13.092455 12.514355 32 H 2.751612 3.851140 4.310073 3.981722 4.821367 33 H 4.138241 4.472317 3.619753 5.461278 5.724282 34 H 2.923683 4.160078 4.698848 4.202641 5.157659 35 H 4.564352 3.834102 4.110071 5.586231 4.990220 36 H 3.375656 3.006518 5.356522 4.162627 3.855306 37 H 4.557291 4.631802 4.321657 5.525754 5.585541 38 H 3.997459 2.872340 4.913094 5.045452 4.186699 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865431 8.647435 1.082440 3.409956 41 H 3.839261 2.163305 8.902045 3.399868 1.083115 42 H 3.413526 4.633197 7.090596 4.060044 5.146677 43 H 7.572859 8.317715 2.212360 8.918022 9.575061 44 H 5.568933 4.711319 8.037569 6.063926 5.265375 45 H 9.262041 9.535398 2.740325 10.627927 10.875489 46 H 7.296819 6.558437 2.673269 8.561118 7.928200 47 H 11.252779 11.158092 4.654792 12.618400 12.535918 48 H 9.717888 8.765491 4.630823 10.952282 10.099645 21 22 23 24 25 21 C 0.000000 22 C 6.887870 0.000000 23 C 4.793420 8.844294 0.000000 24 C 7.843029 2.537891 9.783422 0.000000 25 C 2.091290 7.716070 5.337618 8.015752 0.000000 26 C 8.968700 3.031557 11.090658 1.400534 9.218991 27 C 7.911941 3.763490 9.721627 1.400282 7.722857 28 C 9.999166 4.411650 12.189208 2.421701 10.038008 29 C 9.059733 4.946479 10.951978 2.422021 8.678116 30 C 10.041118 5.207926 12.127724 2.794161 9.793700 31 C 11.273121 6.619130 13.399421 4.229344 10.874290 32 H 4.832733 4.221099 4.846606 5.693979 5.970467 33 H 3.238945 3.841580 6.110543 4.617496 3.884539 34 H 2.644526 4.519286 5.146417 5.957416 4.136241 35 H 6.343438 4.880629 5.735276 4.918596 6.513562 36 H 6.019889 5.791772 4.337517 6.413347 6.495723 37 H 6.910564 4.657012 5.955660 5.393434 7.551918 38 H 3.704659 5.656253 5.087345 5.588757 3.184482 39 H 4.595844 7.261601 3.369154 7.389786 4.182830 40 H 4.722240 8.516211 2.161390 9.973722 6.026511 41 H 5.584050 9.420633 2.144255 9.811982 5.308930 42 H 1.080325 6.935635 4.875535 8.213671 3.150649 43 H 7.626888 1.079885 9.814546 2.942673 8.520653 44 H 3.135550 8.553150 5.900938 8.605810 1.080411 45 H 9.184364 2.744550 11.344310 2.162202 9.659424 46 H 7.222164 4.025524 8.807356 2.146585 6.913926 47 H 10.899300 5.074797 13.184724 3.404352 11.000548 48 H 9.327121 5.884773 11.093235 3.404991 8.707569 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803830 6.149355 8.073742 7.527823 8.391051 33 H 5.757607 4.828430 6.832265 6.067030 6.965614 34 H 7.023567 6.362698 8.230846 7.672792 8.517518 35 H 6.212407 4.762309 7.163776 5.942877 7.048835 36 H 7.669825 6.423079 8.738896 7.661761 8.736549 37 H 6.492486 5.654651 7.606932 6.901278 7.786389 38 H 6.948233 5.177914 7.789921 6.254272 7.489534 39 H 8.782825 6.971210 9.663834 8.044082 9.336607 40 H 11.151028 10.207430 12.381744 11.535255 12.558788 41 H 11.193725 9.449262 12.122592 10.524524 11.819426 42 H 9.271008 8.448590 10.383659 9.653994 10.558307 43 H 2.929451 4.299337 4.257879 5.300034 5.282874 44 H 9.812803 8.162373 10.524541 8.998531 10.153363 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408223 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280004 3.311364 0.000000 34 H 9.881826 2.593475 1.778241 0.000000 35 H 8.298180 3.058453 4.283879 4.731157 0.000000 36 H 10.024250 2.492571 4.743948 4.530549 1.775879 37 H 9.105284 2.474347 4.898134 4.856640 1.774418 38 H 8.656552 4.034875 2.572728 3.479123 3.481585 39 H 10.487015 4.307079 4.508511 4.617227 3.520236 40 H 13.918219 4.511747 6.141408 4.678047 6.461726 41 H 12.964781 5.797378 6.571420 6.157463 5.546196 42 H 11.838547 4.756464 3.632030 2.540594 6.742336 43 H 6.622786 5.156423 4.671929 5.293528 5.938732 44 H 11.138782 6.907506 4.774812 5.187907 7.120418 45 H 4.583627 6.828193 6.012221 7.076422 6.644672 46 H 4.597344 5.589874 4.283469 5.827746 3.960753 47 H 2.675814 8.947572 7.746807 9.088847 8.163847 48 H 2.675812 8.060000 6.517810 8.175865 6.188187 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815739 0.000000 39 H 3.152698 4.691586 2.393511 0.000000 40 H 4.970407 6.179286 6.022931 4.948348 0.000000 41 H 4.520322 6.286945 4.733634 2.493933 4.298068 42 H 6.245953 7.042938 4.522041 5.253979 4.318952 43 H 6.830349 5.623623 6.644738 8.319427 9.355966 44 H 7.183448 8.308053 3.708324 4.557412 6.825442 45 H 7.949721 6.655146 7.500150 9.294537 11.201782 46 H 5.631621 5.100236 4.219371 5.944361 9.440629 47 H 9.706813 8.492880 8.836176 10.724669 13.291494 48 H 7.932191 7.348997 6.309693 8.009350 11.864029 41 42 43 44 45 41 H 0.000000 42 H 6.041810 0.000000 43 H 10.463836 7.606688 0.000000 44 H 5.539507 4.166573 9.360718 0.000000 45 H 11.637237 9.364773 2.295246 10.334965 0.000000 46 H 8.426137 7.828066 4.765983 7.323361 4.294927 47 H 13.175608 11.237191 4.714641 11.497338 2.454825 48 H 10.460092 10.014952 6.315966 8.904776 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833776 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234359949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8813193008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3243 572. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3448 3027. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 -0.000003459 -0.000002314 2 9 0.000000423 -0.000002316 -0.000000424 3 9 -0.000000355 0.000001978 0.000000458 4 8 -0.000000197 0.000001703 0.000000613 5 7 0.000000191 -0.000000892 0.000003299 6 7 -0.000000049 -0.000000302 -0.000001570 7 7 -0.000000046 0.000000585 0.000004105 8 7 0.000000252 -0.000000778 0.000005634 9 7 -0.000000365 0.000001908 -0.000000551 10 6 -0.000000100 0.000000173 0.000000251 11 6 -0.000000024 -0.000000267 -0.000001706 12 6 0.000000315 -0.000001380 0.000001464 13 6 -0.000000092 0.000000673 0.000000272 14 6 -0.000000258 0.000001161 -0.000003095 15 6 0.000000280 -0.000001317 -0.000001908 16 6 0.000000091 -0.000000471 0.000000044 17 6 -0.000000465 0.000002341 0.000000502 18 6 0.000000197 -0.000001585 -0.000001877 19 6 -0.000000034 -0.000000196 -0.000000061 20 6 -0.000000504 0.000002896 0.000000702 21 6 0.000000379 -0.000001773 0.000004254 22 6 0.000000515 -0.000003270 -0.000002114 23 6 -0.000000191 0.000001603 0.000000440 24 6 0.000000130 -0.000000792 -0.000001552 25 6 0.000000085 0.000000647 0.000005533 26 6 0.000000292 -0.000001734 -0.000002036 27 6 -0.000000157 0.000000872 -0.000000837 28 6 0.000000122 -0.000001078 -0.000001773 29 6 -0.000000260 0.000001590 -0.000000561 30 6 -0.000000138 0.000000607 -0.000001037 31 6 -0.000000245 0.000001368 -0.000000802 32 1 0.000000186 -0.000001383 -0.000002137 33 1 0.000000314 -0.000001503 0.000001611 34 1 0.000000468 -0.000002563 0.000001079 35 1 -0.000000438 0.000002159 -0.000002725 36 1 -0.000000370 0.000001739 -0.000003044 37 1 -0.000000213 0.000000709 -0.000004432 38 1 -0.000000258 0.000001814 0.000001927 39 1 -0.000000584 0.000003378 0.000000808 40 1 0.000000217 -0.000001165 -0.000000178 41 1 -0.000000719 0.000004218 0.000000954 42 1 0.000000564 -0.000002856 0.000003756 43 1 0.000000709 -0.000004351 -0.000002297 44 1 -0.000000146 0.000001641 0.000006552 45 1 0.000000492 -0.000003065 -0.000002614 46 1 -0.000000303 0.000001655 -0.000000464 47 1 0.000000276 -0.000001839 -0.000002153 48 1 -0.000000512 0.000002919 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006552 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000030 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -2.55D-11 DEPred=-5.77D-11 R= 4.41D-01 Trust test= 4.41D-01 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.16246048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94272 0.05728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 -0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 -0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13894 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02794 D11 1.05841 -0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 -0.00000 -0.00001 -0.00001 1.97338 D14 -2.22345 -0.00000 -0.00000 -0.00001 -0.00001 -2.22345 D15 -0.16032 -0.00000 -0.00000 -0.00001 -0.00001 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 -0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 -0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 -0.00000 -0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99200 0.00000 -0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 -0.00000 -0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22534 D36 1.17484 0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93666 0.00000 -0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 -0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 -0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 0.00000 -0.00000 0.00000 0.00000 0.06359 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00000 -0.96993 D53 2.16520 0.00000 -0.00000 0.00000 0.00000 2.16520 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92998 -0.00000 -0.00000 0.00000 -0.00000 1.92998 D64 -1.22229 0.00000 -0.00000 0.00000 0.00000 -1.22228 D65 -2.17097 -0.00000 -0.00000 -0.00000 -0.00000 -2.17097 D66 0.95995 0.00000 -0.00000 0.00000 0.00000 0.95995 D67 -0.10477 -0.00000 -0.00000 0.00000 -0.00000 -0.10477 D68 3.02615 0.00000 -0.00000 0.00000 0.00000 3.02615 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 -0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92632 -0.00000 -0.00000 0.00000 -0.00000 -2.92632 D90 0.21690 -0.00000 -0.00000 0.00000 -0.00000 0.21690 D91 0.22994 -0.00000 -0.00000 0.00000 -0.00000 0.22994 D92 -2.91003 -0.00000 -0.00000 0.00000 -0.00000 -2.91003 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.507849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701238 2.596202 2 9 0 -3.549688 -0.999974 1.766483 3 9 0 -6.991848 -0.956901 -1.399037 4 8 0 -0.814830 0.236540 -1.265599 5 7 0 -2.119257 2.019135 0.700707 6 7 0 1.555791 -1.052665 0.249853 7 7 0 -1.848979 2.725777 -0.421556 8 7 0 -3.658841 3.572144 0.623498 9 7 0 8.633215 0.990194 -1.670516 10 6 0 -1.514162 -0.222346 -0.134555 11 6 0 -0.878706 -1.580821 0.288847 12 6 0 -1.367247 0.817530 1.004071 13 6 0 -2.998764 -0.433024 -0.467694 14 6 0 -0.818954 -2.561838 -0.886521 15 6 0 0.489518 -1.408353 0.897826 16 6 0 -3.943042 -0.806172 0.487311 17 6 0 -3.470912 -0.247422 -1.767013 18 6 0 2.659049 -0.984240 1.074820 19 6 0 -5.286131 -0.988502 0.208113 20 6 0 -4.810065 -0.419736 -2.100289 21 6 0 -3.203867 2.529754 1.300527 22 6 0 2.417614 -1.300322 2.383225 23 6 0 -5.695385 -0.787373 -1.100689 24 6 0 3.954105 -0.573982 0.498414 25 6 0 -2.799322 3.644594 -0.421963 26 6 0 5.152287 -0.726567 1.207337 27 6 0 3.990556 -0.017050 -0.785832 28 6 0 6.357726 -0.323900 0.655574 29 6 0 5.190597 0.387118 -1.349169 30 6 0 6.379800 0.236062 -0.627272 31 6 0 7.626006 0.652845 -1.204347 32 1 0 -1.530180 -1.997608 1.061714 33 1 0 -0.313105 1.081635 1.107615 34 1 0 -1.735298 0.429381 1.952642 35 1 0 -0.160351 -2.178863 -1.666812 36 1 0 -1.815115 -2.714645 -1.308429 37 1 0 -0.436383 -3.527045 -0.546648 38 1 0 -1.012758 1.183337 -1.366058 39 1 0 -2.758116 0.033462 -2.532430 40 1 0 -5.983030 -1.275029 0.985230 41 1 0 -5.163963 -0.273223 -3.113416 42 1 0 -3.613229 2.120636 2.212748 43 1 0 3.102530 -1.307140 3.218088 44 1 0 -2.866937 4.390562 -1.200582 45 1 0 5.152788 -1.174162 2.194899 46 1 0 3.064281 0.097097 -1.336169 47 1 0 7.280723 -0.446833 1.210496 48 1 0 5.210264 0.819989 -2.342867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599860 4.266373 6.292667 0.000000 5 N 5.073727 3.506712 6.083408 2.957285 0.000000 6 N 2.560113 5.326242 8.705753 3.094913 4.810946 7 N 5.960610 4.643398 6.400522 2.824566 1.353465 8 N 7.159238 4.714084 5.975937 4.773190 2.188177 9 N 9.348028 12.813932 15.748253 9.486701 11.058801 10 C 3.851051 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107240 6.372498 2.392318 3.829919 12 C 3.663050 2.940687 6.368647 2.407097 1.449622 13 C 5.014808 2.369915 4.133590 2.419615 2.855132 14 C 3.920872 4.115186 6.398680 2.823940 5.019501 15 C 1.745042 4.151689 7.839019 3.014533 4.311872 16 C 5.234252 1.352246 3.588348 3.734389 3.369583 17 C 6.251323 3.613604 3.610506 2.745980 3.613018 18 C 2.534341 6.247164 9.962957 4.362992 5.656185 19 C 6.542593 2.333214 2.343799 4.864678 4.395182 20 C 7.400047 4.108181 2.353821 4.133922 4.586297 21 C 5.942878 3.577106 5.813192 4.189431 1.340483 22 C 1.715557 6.006603 10.146991 5.111219 5.867952 23 C 7.497709 3.587464 1.341106 4.989530 4.889807 24 C 3.981610 7.622098 11.115792 5.148925 6.606883 25 C 7.097809 5.188868 6.301246 4.032959 2.089257 26 C 4.705624 8.724205 12.422811 6.530656 7.789153 27 C 4.968943 8.020956 11.039589 4.835930 6.609513 28 C 6.079612 9.992399 13.521584 7.446513 8.794947 29 C 6.287202 9.382105 12.256461 6.007895 7.765271 30 C 6.759436 10.288468 13.446923 7.222892 8.785036 31 C 8.190471 11.681343 14.707509 8.451318 10.023279 32 H 2.775272 2.360167 6.080146 3.304472 4.075729 33 H 3.334476 3.904186 7.419200 2.568669 2.075251 34 H 3.346082 2.317265 6.386458 3.352839 2.059632 35 H 4.387982 4.966377 6.945087 2.534459 5.202465 36 H 4.787579 3.924784 5.467763 3.116393 5.151486 37 H 3.827545 4.629183 7.092695 3.850284 5.928581 38 H 5.212902 4.584286 6.350687 0.972467 2.488859 39 H 6.458468 4.491685 4.493315 2.328618 3.847625 40 H 6.949005 2.570441 2.608380 5.836212 5.085392 41 H 8.352867 5.191095 2.597629 4.752815 5.391909 42 H 5.822972 3.152997 5.825057 4.845591 2.128032 43 H 2.452440 6.815681 11.105718 6.150781 6.683440 44 H 8.043854 6.190921 6.756451 4.633710 3.130110 45 H 4.439282 8.714756 12.667113 7.041135 8.081608 46 H 4.898210 7.387462 10.111408 3.882257 5.891702 47 H 6.780240 10.858770 14.518130 8.493293 9.731418 48 H 7.108252 9.845597 12.366879 6.148388 8.026405 6 7 8 9 10 6 N 0.000000 7 N 5.130290 0.000000 8 N 6.980033 2.254789 0.000000 9 N 7.612557 10.698063 12.768070 0.000000 10 C 3.203406 2.980923 4.424076 10.334345 0.000000 11 C 2.491434 4.471341 5.864656 10.046186 1.558374 12 C 3.551144 2.430202 3.603351 10.353379 1.548998 13 C 4.652182 3.361868 4.203305 11.780291 1.536037 14 C 3.034528 5.407034 6.926099 10.127935 2.553819 15 C 1.297429 4.929541 6.487642 8.869567 2.546990 16 C 5.509475 4.205449 4.389644 12.885860 2.574302 17 C 5.475756 3.644288 4.509872 12.167617 2.548415 18 C 1.379286 6.027079 7.802568 6.864832 4.411208 19 C 6.842350 5.099644 4.860052 14.184241 3.864217 20 C 6.815269 4.634699 4.967840 13.523845 3.842662 21 C 6.049131 2.199935 1.323611 12.300970 3.533924 22 C 2.314163 6.502314 7.985041 7.766143 4.791671 23 C 7.380643 5.253407 5.111333 14.449679 4.328429 24 C 2.458217 6.738734 8.669657 5.389339 5.515998 25 C 6.440697 1.321883 1.355364 11.802865 4.085029 26 C 3.736027 7.974315 9.821189 4.831787 6.818830 27 C 2.841342 6.461886 8.566318 4.832338 5.546911 28 C 4.873837 8.821040 10.747642 3.509329 7.912094 29 C 4.223939 7.475656 9.609806 3.509784 6.841090 30 C 5.069638 8.599640 10.652145 2.595178 7.922597 31 C 6.470778 9.730630 11.798775 1.159995 9.244083 32 H 3.327950 4.961058 5.978744 10.940139 2.140765 33 H 2.963741 2.720382 4.198924 9.368192 2.164691 34 H 3.990892 3.305023 3.917091 10.997630 2.197736 35 H 2.808393 5.334568 7.110487 9.347178 2.829942 36 H 4.068591 5.512340 6.830475 11.091643 2.771301 37 H 3.275016 6.411619 7.883652 10.194417 3.500352 38 H 3.769392 1.992605 4.082461 9.652709 1.934929 39 H 5.246958 3.539899 4.826330 11.463885 2.713423 40 H 7.577866 5.922489 5.387744 15.027270 4.725764 41 H 7.554747 5.218164 5.569269 13.929835 4.711396 42 H 6.375073 3.227743 2.152829 12.897016 3.924981 43 H 3.356721 7.350433 8.732437 7.730761 5.807826 44 H 7.161913 2.101102 2.150392 12.001534 4.923954 45 H 4.091008 8.430901 10.131216 5.633759 7.126046 46 H 2.472440 5.646822 7.817712 5.649995 4.744265 47 H 5.836498 9.802066 11.669225 3.492064 8.899975 48 H 4.856357 7.560184 9.748575 3.492509 7.154090 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910893 3.075522 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837930 4.492074 17 C 3.567078 3.638466 1.394848 3.628315 4.912650 18 C 3.672788 4.411625 5.890164 4.293271 2.217671 19 C 4.447782 4.387819 2.448943 4.860996 5.831818 20 C 4.744647 4.798007 2.438515 4.689435 6.168601 21 C 4.829772 2.528393 3.456404 6.032852 5.414051 22 C 3.915460 4.551103 6.181998 4.770538 2.436316 23 C 5.075507 5.073313 2.792492 5.193667 6.529372 24 C 4.941022 5.523475 7.021084 5.352729 3.585955 25 C 5.612395 3.475155 4.082748 6.531268 6.171757 26 C 6.160052 6.702975 8.326555 6.588488 4.722504 27 C 5.225899 5.710195 7.008912 5.442193 4.126463 28 C 7.353930 7.816618 9.424306 7.674057 5.972486 29 C 6.587284 6.980566 8.277394 6.710073 5.511157 30 C 7.538319 7.938270 9.403755 7.727711 6.302813 31 C 8.919025 9.261902 10.705489 9.041711 7.719918 32 H 1.093368 2.820438 2.635100 2.149376 2.110275 33 H 2.842350 1.091645 3.462449 4.184179 2.624548 34 H 2.746430 1.088995 2.863235 4.224680 3.072411 35 H 2.167554 4.191489 3.541528 1.090542 2.755610 36 H 2.171109 4.245527 2.704377 1.092563 3.447506 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780721 3.754845 39 H 3.754690 3.880222 2.130412 3.633861 4.938888 40 H 5.160677 5.067999 3.424297 5.641543 6.474511 41 H 5.625713 5.706005 3.422495 5.392210 7.024275 42 H 4.987965 2.864162 3.752801 6.272081 5.569139 43 H 4.950313 5.421716 7.181564 5.813787 3.495954 44 H 6.467524 4.458264 4.880725 7.254566 7.021148 45 H 6.338558 6.920676 8.607351 6.861668 4.845960 46 H 4.582927 5.063021 6.147828 4.727751 3.726462 47 H 8.289249 8.742346 10.415583 8.629918 6.866058 48 H 7.054456 7.380084 8.513193 7.064642 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630572 6.796715 0.000000 19 C 1.383866 2.783045 7.992314 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512279 4.146543 6.839070 4.231704 4.779635 22 C 6.655571 7.280647 1.367525 8.010995 8.550829 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900568 7.769793 1.475712 9.254084 9.142632 25 C 4.684463 4.172287 7.311653 5.295922 4.835147 26 C 9.124132 9.134325 2.510018 10.489406 10.501571 27 C 8.073759 7.529229 2.484028 9.380223 8.907350 28 C 10.313424 10.123088 3.780480 11.671389 11.503196 29 C 9.392548 8.694767 3.763652 10.680791 10.061234 30 C 10.435019 9.928207 4.269689 11.759736 11.305438 31 C 11.782755 11.147586 5.704850 13.092454 12.514352 32 H 2.751611 3.851141 4.310073 3.981721 4.821368 33 H 4.138241 4.472318 3.619753 5.461278 5.724283 34 H 2.923683 4.160079 4.698849 4.202641 5.157659 35 H 4.564348 3.834099 4.110072 5.586226 4.990217 36 H 3.375652 3.006518 5.356522 4.162622 3.855305 37 H 4.557288 4.631801 4.321657 5.525751 5.585540 38 H 3.997461 2.872344 4.913089 5.045455 4.186703 39 H 3.350802 1.082976 6.587386 3.865986 2.145374 40 H 2.151581 3.865431 8.647434 1.082440 3.409956 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413519 4.633190 7.090600 4.060037 5.146668 43 H 7.572860 8.317715 2.212361 8.918023 9.575061 44 H 5.568934 4.711319 8.037566 6.063930 5.265376 45 H 9.262041 9.535397 2.740325 10.627927 10.875488 46 H 7.296818 6.558435 2.673269 8.561116 7.928198 47 H 11.252779 11.158090 4.654792 12.618399 12.535916 48 H 9.717887 8.765489 4.630823 10.952281 10.099642 21 22 23 24 25 21 C 0.000000 22 C 6.887872 0.000000 23 C 4.793416 8.844294 0.000000 24 C 7.843031 2.537891 9.783421 0.000000 25 C 2.091291 7.716068 5.337619 8.015750 0.000000 26 C 8.968702 3.031557 11.090657 1.400534 9.218988 27 C 7.911943 3.763490 9.721625 1.400282 7.722854 28 C 9.999168 4.411650 12.189206 2.421701 10.038005 29 C 9.059736 4.946479 10.951976 2.422021 8.678114 30 C 10.041121 5.207926 12.127722 2.794161 9.793698 31 C 11.273124 6.619130 13.399419 4.229345 10.874288 32 H 4.832729 4.221099 4.846606 5.693979 5.970466 33 H 3.238946 3.841579 6.110543 4.617496 3.884539 34 H 2.644526 4.519287 5.146417 5.957418 4.136241 35 H 6.343435 4.880630 5.735271 4.918597 6.513559 36 H 6.019885 5.791772 4.337514 6.413347 6.495722 37 H 6.910560 4.657011 5.955658 5.393434 7.551916 38 H 3.704656 5.656248 5.087349 5.588752 3.184479 39 H 4.595838 7.261600 3.369154 7.389785 4.182827 40 H 4.722238 8.516211 2.161390 9.973721 6.026515 41 H 5.584044 9.420633 2.144255 9.811979 5.308929 42 H 1.080325 6.935639 4.875526 8.213675 3.150650 43 H 7.626890 1.079885 9.814546 2.942674 8.520651 44 H 3.135550 8.553147 5.900941 8.605806 1.080411 45 H 9.184366 2.744551 11.344310 2.162202 9.659421 46 H 7.222165 4.025525 8.807354 2.146585 6.913924 47 H 10.899303 5.074797 13.184723 3.404352 11.000545 48 H 9.327123 5.884773 11.093232 3.404991 8.707567 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803831 6.149355 8.073742 7.527823 8.391051 33 H 5.757607 4.828432 6.832266 6.067032 6.965616 34 H 7.023569 6.362700 8.230848 7.672794 8.517521 35 H 6.212409 4.762309 7.163777 5.942878 7.048836 36 H 7.669826 6.423079 8.738896 7.661762 8.736549 37 H 6.492486 5.654650 7.606931 6.901277 7.786388 38 H 6.948228 5.177909 7.789916 6.254267 7.489529 39 H 8.782823 6.971208 9.663832 8.044080 9.336605 40 H 11.151028 10.207428 12.381744 11.535254 12.558787 41 H 11.193723 9.449259 12.122590 10.524521 11.819423 42 H 9.271013 8.448594 10.383664 9.653999 10.558313 43 H 2.929451 4.299337 4.257879 5.300035 5.282875 44 H 9.812799 8.162369 10.524536 8.998527 10.153359 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280007 3.311362 0.000000 34 H 9.881829 2.593473 1.778241 0.000000 35 H 8.298181 3.058454 4.283879 4.731157 0.000000 36 H 10.024250 2.492571 4.743948 4.530547 1.775879 37 H 9.105283 2.474347 4.898134 4.856639 1.774418 38 H 8.656547 4.034875 2.572726 3.479122 3.481585 39 H 10.487012 4.307081 4.508512 4.617227 3.520235 40 H 13.918219 4.511745 6.141408 4.678047 6.461720 41 H 12.964778 5.797379 6.571421 6.157463 5.546193 42 H 11.838553 4.756460 3.632032 2.540595 6.742332 43 H 6.622787 5.156423 4.671927 5.293528 5.938733 44 H 11.138778 6.907505 4.774812 5.187908 7.120415 45 H 4.583627 6.828194 6.012220 7.076423 6.644673 46 H 4.597344 5.589874 4.283471 5.827748 3.960753 47 H 2.675814 8.947572 7.746807 9.088849 8.163848 48 H 2.675812 8.060000 6.517813 8.175868 6.188188 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980121 4.815739 0.000000 39 H 3.152701 4.691587 2.393515 0.000000 40 H 4.970401 6.179281 6.022933 4.948348 0.000000 41 H 4.520322 6.286945 4.733638 2.493933 4.298068 42 H 6.245946 7.042934 4.522038 5.253973 4.318946 43 H 6.830349 5.623622 6.644732 8.319426 9.355966 44 H 7.183448 8.308051 3.708322 4.557409 6.825447 45 H 7.949721 6.655146 7.500145 9.294536 11.201782 46 H 5.631622 5.100235 4.219367 5.944358 9.440628 47 H 9.706814 8.492879 8.836171 10.724667 13.291494 48 H 7.932191 7.348996 6.309689 8.009347 11.864028 41 42 43 44 45 41 H 0.000000 42 H 6.041801 0.000000 43 H 10.463835 7.606693 0.000000 44 H 5.539508 4.166574 9.360715 0.000000 45 H 11.637236 9.364778 2.295246 10.334961 0.000000 46 H 8.426135 7.828068 4.765983 7.323358 4.294927 47 H 13.175605 11.237197 4.714642 11.497334 2.454825 48 H 10.460089 10.014956 6.315967 8.904773 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833776 0.0627172 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9236879880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815712808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2586 169. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 -0.000003517 -0.000002340 2 9 0.000000357 -0.000002214 -0.000000394 3 9 -0.000000357 0.000002037 0.000000473 4 8 -0.000000336 0.000001604 0.000000554 5 7 0.000000237 -0.000000859 0.000003186 6 7 0.000000014 -0.000000544 -0.000001569 7 7 -0.000000065 0.000000498 0.000004125 8 7 0.000000245 -0.000000615 0.000005726 9 7 -0.000000373 0.000001953 -0.000000558 10 6 0.000000025 0.000000159 0.000000299 11 6 0.000000040 -0.000000402 -0.000001749 12 6 0.000000253 -0.000001298 0.000001495 13 6 -0.000000075 0.000000667 0.000000131 14 6 -0.000000263 0.000001119 -0.000003086 15 6 0.000000232 -0.000001100 -0.000001886 16 6 0.000000100 -0.000000664 0.000000027 17 6 -0.000000423 0.000002423 0.000000601 18 6 0.000000119 -0.000001443 -0.000001864 19 6 0.000000006 -0.000000125 0.000000011 20 6 -0.000000495 0.000002837 0.000000694 21 6 0.000000470 -0.000001646 0.000004203 22 6 0.000000583 -0.000003271 -0.000002089 23 6 -0.000000210 0.000001562 0.000000389 24 6 0.000000147 -0.000000816 -0.000001545 25 6 -0.000000011 0.000000499 0.000005614 26 6 0.000000300 -0.000001767 -0.000002030 27 6 -0.000000186 0.000000905 -0.000000869 28 6 0.000000129 -0.000001086 -0.000001755 29 6 -0.000000278 0.000001594 -0.000000536 30 6 -0.000000145 0.000000635 -0.000001065 31 6 -0.000000214 0.000001321 -0.000000784 32 1 0.000000205 -0.000001390 -0.000002183 33 1 0.000000266 -0.000001483 0.000001626 34 1 0.000000468 -0.000002547 0.000001077 35 1 -0.000000432 0.000002178 -0.000002709 36 1 -0.000000369 0.000001741 -0.000003046 37 1 -0.000000219 0.000000696 -0.000004440 38 1 -0.000000302 0.000001831 0.000001887 39 1 -0.000000535 0.000003390 0.000000805 40 1 0.000000203 -0.000001156 -0.000000180 41 1 -0.000000722 0.000004214 0.000000951 42 1 0.000000570 -0.000002823 0.000003775 43 1 0.000000730 -0.000004370 -0.000002314 44 1 -0.000000154 0.000001628 0.000006564 45 1 0.000000475 -0.000003084 -0.000002619 46 1 -0.000000301 0.000001645 -0.000000446 47 1 0.000000278 -0.000001839 -0.000002160 48 1 -0.000000511 0.000002925 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000048 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.27D-11 DEPred=-1.51D-12 R=-8.44D+00 Trust test=-8.44D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.95219168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 -0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35575 0.00000 0.00000 -0.00001 -0.00001 1.35574 D8 3.03744 0.00000 0.00000 0.00001 0.00001 3.03745 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 0.00000 0.00000 0.00001 0.00001 -1.02793 D11 1.05841 0.00000 0.00000 0.00001 0.00001 1.05842 D12 3.12154 0.00000 0.00000 0.00001 0.00001 3.12155 D13 1.97338 0.00000 0.00000 0.00002 0.00002 1.97340 D14 -2.22345 0.00000 0.00000 0.00002 0.00002 -2.22343 D15 -0.16033 0.00000 0.00000 0.00002 0.00002 -0.16031 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00001 -0.00001 -3.02903 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99199 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22534 0.00000 0.00000 0.00001 0.00001 1.22535 D36 1.17484 -0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89100 -0.00000 0.00000 0.00001 0.00001 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06359 0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99928 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96993 0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16520 -0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92998 0.00000 0.00000 0.00001 0.00001 1.92999 D64 -1.22228 0.00000 0.00000 0.00001 0.00001 -1.22228 D65 -2.17097 0.00000 0.00000 0.00001 0.00001 -2.17096 D66 0.95995 0.00000 0.00000 0.00001 0.00001 0.95995 D67 -0.10477 0.00000 0.00000 0.00001 0.00001 -0.10476 D68 3.02615 0.00000 0.00000 0.00001 0.00001 3.02616 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 0.00000 0.00000 0.00002 0.00002 -2.92630 D90 0.21690 0.00000 0.00000 0.00002 0.00002 0.21692 D91 0.22994 0.00000 0.00000 0.00002 0.00002 0.22996 D92 -2.91003 0.00000 0.00000 0.00002 0.00002 -2.91001 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.476647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763209 -1.701252 2.596196 2 9 0 -3.549683 -0.999949 1.766491 3 9 0 -6.991856 -0.956898 -1.399014 4 8 0 -0.814835 0.236525 -1.265617 5 7 0 -2.119247 2.019135 0.700690 6 7 0 1.555789 -1.052669 0.249850 7 7 0 -1.848988 2.725764 -0.421586 8 7 0 -3.658817 3.572160 0.623503 9 7 0 8.633212 0.990224 -1.670491 10 6 0 -1.514161 -0.222352 -0.134566 11 6 0 -0.878707 -1.580827 0.288840 12 6 0 -1.367236 0.817530 1.004053 13 6 0 -2.998766 -0.433028 -0.467696 14 6 0 -0.818955 -2.561847 -0.886525 15 6 0 0.489515 -1.408360 0.897821 16 6 0 -3.943042 -0.806161 0.487319 17 6 0 -3.470919 -0.247439 -1.767014 18 6 0 2.659046 -0.984246 1.074818 19 6 0 -5.286133 -0.988488 0.208128 20 6 0 -4.810074 -0.419752 -2.100282 21 6 0 -3.203836 2.529772 1.300531 22 6 0 2.417611 -1.300335 2.383223 23 6 0 -5.695391 -0.787373 -1.100675 24 6 0 3.954102 -0.573982 0.498417 25 6 0 -2.799322 3.644590 -0.421980 26 6 0 5.152286 -0.726593 1.207332 27 6 0 3.990551 -0.017019 -0.785816 28 6 0 6.357725 -0.323919 0.655574 29 6 0 5.190592 0.387156 -1.349147 30 6 0 6.379797 0.236076 -0.627258 31 6 0 7.626003 0.652867 -1.204327 32 1 0 -1.530183 -1.997611 1.061707 33 1 0 -0.313093 1.081633 1.107587 34 1 0 -1.735280 0.429387 1.952630 35 1 0 -0.160349 -2.178876 -1.666815 36 1 0 -1.815116 -2.714652 -1.308436 37 1 0 -0.436389 -3.527055 -0.546648 38 1 0 -1.012770 1.183319 -1.366086 39 1 0 -2.758125 0.033433 -2.532438 40 1 0 -5.983030 -1.275002 0.985252 41 1 0 -5.163976 -0.273248 -3.113410 42 1 0 -3.613180 2.120667 2.212766 43 1 0 3.102527 -1.307154 3.218086 44 1 0 -2.866948 4.390550 -1.200605 45 1 0 5.152788 -1.174214 2.194881 46 1 0 3.064274 0.097147 -1.336145 47 1 0 7.280724 -0.446871 1.210489 48 1 0 5.210258 0.820052 -2.342834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755387 4.676626 0.000000 4 O 4.599870 4.266373 6.292666 0.000000 5 N 5.073734 3.506701 6.083408 2.957288 0.000000 6 N 2.560113 5.326239 8.705755 3.094919 4.810938 7 N 5.960625 4.643380 6.400504 2.824566 1.353465 8 N 7.159239 4.714076 5.975959 4.773203 2.188177 9 N 9.348026 12.813920 15.748261 9.486705 11.058775 10 C 3.851054 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107246 6.372498 2.392318 3.829919 12 C 3.663056 2.940683 6.368648 2.407097 1.449622 13 C 5.014806 2.369916 4.133590 2.419614 2.855132 14 C 3.920868 4.115202 6.398688 2.823936 5.019502 15 C 1.745041 4.151687 7.839017 3.014539 4.311870 16 C 5.234247 1.352246 3.588348 3.734388 3.369578 17 C 6.251321 3.613604 3.610506 2.745979 3.613024 18 C 2.534341 6.247157 9.962957 4.363000 5.656178 19 C 6.542586 2.333214 2.343799 4.864677 4.395177 20 C 7.400043 4.108181 2.353821 4.133921 4.586302 21 C 5.942875 3.577102 5.813218 4.189442 1.340483 22 C 1.715558 6.006595 10.146986 5.111230 5.867953 23 C 7.497702 3.587464 1.341106 4.989529 4.889807 24 C 3.981609 7.622089 11.115794 5.148932 6.606871 25 C 7.097819 5.188852 6.301240 4.032966 2.089256 26 C 4.705624 8.724198 12.422812 6.530666 7.789152 27 C 4.968941 8.020944 11.039595 4.835931 6.609482 28 C 6.079611 9.992391 13.521587 7.446522 8.794941 29 C 6.287201 9.382092 12.256468 6.007896 7.765238 30 C 6.759435 10.288458 13.446929 7.222897 8.785015 31 C 8.190470 11.681332 14.707517 8.451322 10.023256 32 H 2.775271 2.360176 6.080140 3.304471 4.075731 33 H 3.334491 3.904184 7.419201 2.568668 2.075251 34 H 3.346080 2.317262 6.386461 3.352839 2.059632 35 H 4.387977 4.966391 6.945102 2.534457 5.202466 36 H 4.787576 3.924806 5.467773 3.116382 5.151487 37 H 3.827540 4.629198 7.092699 3.850282 5.928582 38 H 5.212920 4.584280 6.350676 0.972467 2.488863 39 H 6.458468 4.491685 4.493316 2.328617 3.847635 40 H 6.948997 2.570441 2.608379 5.836211 5.085385 41 H 8.352863 5.191096 2.597629 4.752813 5.391916 42 H 5.822960 3.153004 5.825101 4.845604 2.128032 43 H 2.452441 6.815672 11.105712 6.150793 6.683442 44 H 8.043867 6.190902 6.756436 4.633716 3.130110 45 H 4.439282 8.714750 12.667110 7.041147 8.081619 46 H 4.898208 7.387448 10.111415 3.882253 5.891657 47 H 6.780240 10.858763 14.518132 8.493304 9.731419 48 H 7.108251 9.845583 12.366888 6.148385 8.026361 6 7 8 9 10 6 N 0.000000 7 N 5.130292 0.000000 8 N 6.980027 2.254789 0.000000 9 N 7.612557 10.698055 12.768036 0.000000 10 C 3.203404 2.980919 4.424086 10.334340 0.000000 11 C 2.491434 4.471339 5.864664 10.046187 1.558374 12 C 3.551132 2.430203 3.603352 10.353355 1.548998 13 C 4.652182 3.361857 4.203321 11.780291 1.536037 14 C 3.034531 5.407029 6.926113 10.127945 2.553819 15 C 1.297429 4.929545 6.487641 8.869567 2.546990 16 C 5.509473 4.205433 4.389650 12.885856 2.574303 17 C 5.475759 3.644280 4.509902 12.167625 2.548415 18 C 1.379286 6.027087 7.802558 6.864831 4.411207 19 C 6.842350 5.099624 4.860062 14.184240 3.864217 20 C 6.815271 4.634687 4.967873 13.523856 3.842662 21 C 6.049120 2.199935 1.323611 12.300930 3.533934 22 C 2.314163 6.502330 7.985035 7.766141 4.791674 23 C 7.380645 5.253390 5.111355 14.449685 4.328429 24 C 2.458217 6.738738 8.669641 5.389338 5.515996 25 C 6.440698 1.321883 1.355364 11.802850 4.085031 26 C 3.736025 7.974333 9.821184 4.831787 6.818831 27 C 2.841345 6.461868 8.566283 4.832337 5.546904 28 C 4.873836 8.821053 10.747631 3.509329 7.912094 29 C 4.223941 7.475637 9.609767 3.509784 6.841083 30 C 5.069639 8.599637 10.652118 2.595178 7.922593 31 C 6.470779 9.730624 11.798745 1.159995 9.244079 32 H 3.327950 4.961055 5.978750 10.940140 2.140764 33 H 2.963727 2.720388 4.198920 9.368160 2.164691 34 H 3.990875 3.305023 3.917089 10.997598 2.197736 35 H 2.808394 5.334566 7.110502 9.347187 2.829944 36 H 4.068592 5.512329 6.830492 11.091652 2.771300 37 H 3.275022 6.411616 7.883663 10.194434 3.500352 38 H 3.769402 1.992606 4.082473 9.652715 1.934928 39 H 5.246961 3.539897 4.826365 11.463898 2.713422 40 H 7.577865 5.922468 5.387747 15.027266 4.725765 41 H 7.554751 5.218154 5.569308 13.929852 4.711396 42 H 6.375056 3.227743 2.152829 12.896965 3.924994 43 H 3.356722 7.350451 8.732429 7.730757 5.807829 44 H 7.161918 2.101101 2.150392 12.001529 4.923956 45 H 4.091004 8.430931 10.131222 5.633759 7.126049 46 H 2.472445 5.646786 7.817665 5.649995 4.744253 47 H 5.836497 9.802088 11.669220 3.492063 8.899977 48 H 4.856360 7.560151 9.748524 3.492509 7.154080 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528207 0.000000 14 C 1.532140 3.910893 3.075527 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166962 3.088392 1.393893 3.837941 4.492073 17 C 3.567075 3.638469 1.394848 3.628313 4.912650 18 C 3.672787 4.411615 5.890164 4.293272 2.217671 19 C 4.447784 4.387818 2.448943 4.861008 5.831816 20 C 4.744644 4.798010 2.438515 4.689436 6.168600 21 C 4.829779 2.528393 3.456423 6.032865 5.414047 22 C 3.915460 4.551101 6.181997 4.770537 2.436316 23 C 5.075506 5.073315 2.792492 5.193674 6.529371 24 C 4.941023 5.523460 7.021084 5.352732 3.585955 25 C 5.612397 3.475156 4.082748 6.531272 6.171760 26 C 6.160050 6.702969 8.326556 6.588483 4.722502 27 C 5.225902 5.710165 7.008910 5.442209 4.126465 28 C 7.353928 7.816608 9.424307 7.674056 5.972485 29 C 6.587287 6.980535 8.277393 6.710089 5.511158 30 C 7.538319 7.938248 9.403755 7.727718 6.302813 31 C 8.919026 9.261879 10.705490 9.041720 7.719918 32 H 1.093368 2.820443 2.635096 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184176 2.624547 34 H 2.746429 1.088995 2.863238 4.224681 3.072402 35 H 2.167554 4.191487 3.541537 1.090542 2.755608 36 H 2.171109 4.245528 2.704382 1.092563 3.447506 37 H 2.163675 4.706014 4.018086 1.092474 2.726291 38 H 3.224478 2.424254 2.713644 3.780716 3.754855 39 H 3.754685 3.880225 2.130412 3.633853 4.938888 40 H 5.160681 5.067998 3.424297 5.641558 6.474509 41 H 5.625709 5.706009 3.422495 5.392208 7.024274 42 H 4.987974 2.864161 3.752830 6.272099 5.569131 43 H 4.950313 5.421716 7.181563 5.813785 3.495954 44 H 6.467526 4.458265 4.880721 7.254568 7.021154 45 H 6.338553 6.920681 8.607352 6.861654 4.845957 46 H 4.582933 5.062979 6.147824 4.727777 3.726464 47 H 8.289246 8.742341 10.415585 8.629912 6.866057 48 H 7.054461 7.380046 8.513191 7.064665 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796717 0.000000 19 C 1.383865 2.783045 7.992311 0.000000 20 C 2.756218 1.390718 8.135581 2.424634 0.000000 21 C 3.512291 4.146573 6.839054 4.231720 4.779668 22 C 6.655566 7.280648 1.367525 8.010989 8.550829 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900564 7.769797 1.475712 9.254081 9.142637 25 C 4.684453 4.172295 7.311656 5.295911 4.835152 26 C 9.124129 9.134330 2.510018 10.489403 10.501575 27 C 8.073754 7.529235 2.484027 9.380220 8.907358 28 C 10.313421 10.123094 3.780479 11.671387 11.503203 29 C 9.392543 8.694774 3.763652 10.680789 10.061244 30 C 10.435015 9.928214 4.269689 11.759734 11.305447 31 C 11.782751 11.147594 5.704849 13.092453 12.514362 32 H 2.751611 3.851133 4.310072 3.981719 4.821359 33 H 4.138240 4.472319 3.619743 5.461278 5.724284 34 H 2.923684 4.160082 4.698831 4.202643 5.157663 35 H 4.564362 3.834105 4.110071 5.586242 4.990226 36 H 3.375669 3.006512 5.356522 4.162639 3.855303 37 H 4.557297 4.631797 4.321661 5.525760 5.585538 38 H 3.997453 2.872335 4.913104 5.045446 4.186693 39 H 3.350802 1.082976 6.587390 3.865986 2.145374 40 H 2.151581 3.865430 8.647429 1.082440 3.409955 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413546 4.633229 7.090573 4.060072 5.146714 43 H 7.572854 8.317716 2.212360 8.918015 9.575060 44 H 5.568920 4.711321 8.037574 6.063912 5.265374 45 H 9.262038 9.535400 2.740324 10.627923 10.875489 46 H 7.296811 6.558440 2.673268 8.561114 7.928206 47 H 11.252776 11.158097 4.654792 12.618398 12.535922 48 H 9.717882 8.765497 4.630823 10.952280 10.099654 21 22 23 24 25 21 C 0.000000 22 C 6.887859 0.000000 23 C 4.793442 8.844290 0.000000 24 C 7.843007 2.537890 9.783422 0.000000 25 C 2.091290 7.716076 5.337615 8.015748 0.000000 26 C 8.968689 3.031558 11.090657 1.400534 9.219000 27 C 7.911902 3.763488 9.721628 1.400282 7.722832 28 C 9.999149 4.411650 12.189209 2.421700 10.038012 29 C 9.059692 4.946477 10.951981 2.422021 8.678089 30 C 10.041088 5.207924 12.127726 2.794161 9.793688 31 C 11.273088 6.619128 13.399424 4.229344 10.874276 32 H 4.832737 4.221099 4.846600 5.693979 5.970467 33 H 3.238940 3.841583 6.110544 4.617478 3.884541 34 H 2.644524 4.519276 5.146421 5.957395 4.136240 35 H 6.343447 4.880626 5.735285 4.918599 6.513566 36 H 6.019903 5.791771 4.337523 6.413350 6.495723 37 H 6.910571 4.657010 5.955661 5.393442 7.551919 38 H 3.704666 5.656268 5.087338 5.588765 3.184487 39 H 4.595870 7.261604 3.369154 7.389792 4.182844 40 H 4.722248 8.516204 2.161390 9.973717 6.026498 41 H 5.584080 9.420633 2.144255 9.811987 5.308939 42 H 1.080325 6.935614 4.875570 8.213641 3.150649 43 H 7.626875 1.079885 9.814541 2.942672 8.520661 44 H 3.135550 8.553161 5.900929 8.605812 1.080411 45 H 9.184364 2.744553 11.344308 2.162202 9.659445 46 H 7.222114 4.025521 8.807358 2.146585 6.913885 47 H 10.899290 5.074798 13.184725 3.404352 11.000560 48 H 9.327070 5.884770 11.093239 3.404991 8.707529 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803828 6.149357 8.073740 7.527825 8.391052 33 H 5.757603 4.828391 6.832254 6.066991 6.965589 34 H 7.023555 6.362665 8.230830 7.672758 8.517492 35 H 6.212401 4.762326 7.163773 5.942895 7.048842 36 H 7.669821 6.423093 8.738894 7.661776 8.736555 37 H 6.492482 5.654675 7.606932 6.901302 7.786402 38 H 6.948248 5.177910 7.789934 6.254267 7.489538 39 H 8.782830 6.971217 9.663842 8.044091 9.336616 40 H 11.151023 10.207424 12.381740 11.535251 12.558783 41 H 11.193730 9.449271 12.122599 10.524535 11.819436 42 H 9.270986 8.448546 10.383631 9.653947 10.558268 43 H 2.929453 4.299332 4.257879 5.300030 5.282871 44 H 9.812820 8.162354 10.524553 8.998510 10.153358 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279977 3.311368 0.000000 34 H 9.881799 2.593478 1.778241 0.000000 35 H 8.298189 3.058453 4.283872 4.731155 0.000000 36 H 10.024258 2.492572 4.743946 4.530553 1.775879 37 H 9.105298 2.474346 4.898132 4.856639 1.774418 38 H 8.656555 4.034875 2.572732 3.479125 3.481582 39 H 10.487025 4.307071 4.508513 4.617231 3.520235 40 H 13.918215 4.511746 6.141407 4.678049 6.461738 41 H 12.964793 5.797369 6.571422 6.157468 5.546201 42 H 11.838505 4.756472 3.632023 2.540591 6.742348 43 H 6.622783 5.156423 4.671933 5.293518 5.938730 44 H 11.138775 6.907504 4.774816 5.187907 7.120421 45 H 4.583627 6.828189 6.012229 7.076419 6.644657 46 H 4.597344 5.589878 4.283415 5.827705 3.960784 47 H 2.675813 8.947570 7.746803 9.088836 8.163840 48 H 2.675812 8.060004 6.517762 8.175826 6.188213 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980108 4.815737 0.000000 39 H 3.152684 4.691577 2.393508 0.000000 40 H 4.970422 6.179294 6.022924 4.948348 0.000000 41 H 4.520315 6.286939 4.733629 2.493933 4.298068 42 H 6.245975 7.042948 4.522050 5.254010 4.318975 43 H 6.830348 5.623620 6.644754 8.319431 9.355956 44 H 7.183445 8.308053 3.708327 4.557422 6.825424 45 H 7.949708 6.655129 7.500170 9.294541 11.201776 46 H 5.631645 5.100273 4.219355 5.944367 9.440624 47 H 9.706807 8.492873 8.836192 10.724676 13.291489 48 H 7.932212 7.349030 6.309681 8.009360 11.864025 41 42 43 44 45 41 H 0.000000 42 H 6.041849 0.000000 43 H 10.463836 7.606664 0.000000 44 H 5.539510 4.166573 9.360731 0.000000 45 H 11.637238 9.364761 2.295254 10.334994 0.000000 46 H 8.426147 7.828013 4.765977 7.323325 4.294927 47 H 13.175614 11.237169 4.714644 11.497359 2.454826 48 H 10.460106 10.014896 6.315960 8.904740 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9236074230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8814907459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000682 -0.000003470 -0.000002302 2 9 0.000000390 -0.000002338 -0.000000397 3 9 -0.000000450 0.000001968 0.000000405 4 8 -0.000000259 0.000001843 0.000000563 5 7 0.000000054 -0.000000895 0.000003673 6 7 0.000000216 -0.000000237 -0.000001776 7 7 0.000000184 0.000000641 0.000004144 8 7 0.000000222 -0.000001070 0.000005451 9 7 -0.000000236 0.000001890 -0.000000638 10 6 -0.000000213 0.000000198 0.000000057 11 6 -0.000000054 -0.000000295 -0.000001794 12 6 0.000000227 -0.000001323 0.000001396 13 6 -0.000000318 0.000000601 0.000000421 14 6 -0.000000289 0.000001167 -0.000003061 15 6 -0.000000109 -0.000001444 -0.000001706 16 6 0.000000377 -0.000000387 -0.000000276 17 6 -0.000000329 0.000002394 0.000000673 18 6 0.000000586 -0.000001579 -0.000001385 19 6 -0.000000024 -0.000000229 0.000000057 20 6 -0.000000341 0.000002947 0.000000541 21 6 0.000000409 -0.000001807 0.000004072 22 6 0.000000433 -0.000003200 -0.000002378 23 6 -0.000000321 0.000001547 0.000000576 24 6 -0.000000053 -0.000000830 -0.000001632 25 6 -0.000000026 0.000000950 0.000005630 26 6 0.000000209 -0.000001690 -0.000002052 27 6 -0.000000147 0.000000812 -0.000000743 28 6 0.000000154 -0.000000988 -0.000001920 29 6 -0.000000151 0.000001537 -0.000000528 30 6 0.000000057 0.000000622 -0.000001101 31 6 -0.000000617 0.000001331 -0.000000607 32 1 0.000000226 -0.000001423 -0.000002118 33 1 0.000000354 -0.000001478 0.000001600 34 1 0.000000477 -0.000002561 0.000001091 35 1 -0.000000447 0.000002166 -0.000002716 36 1 -0.000000364 0.000001745 -0.000003036 37 1 -0.000000201 0.000000683 -0.000004427 38 1 -0.000000170 0.000001691 0.000001964 39 1 -0.000000605 0.000003401 0.000000826 40 1 0.000000207 -0.000001195 -0.000000171 41 1 -0.000000750 0.000004234 0.000000934 42 1 0.000000560 -0.000002861 0.000003682 43 1 0.000000643 -0.000004352 -0.000002385 44 1 -0.000000120 0.000001620 0.000006597 45 1 0.000000490 -0.000003015 -0.000002567 46 1 -0.000000286 0.000001622 -0.000000500 47 1 0.000000239 -0.000001802 -0.000002121 48 1 -0.000000518 0.000002859 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006597 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000124 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 4.68D-11 DEPred=-1.48D-11 R=-3.17D+00 Trust test=-3.17D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.93890904D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20158 0.79842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 0.00000 1.87493 A3 2.09752 0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 0.00000 -0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 -0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00001 -0.00000 0.00001 -2.84319 D6 -0.75744 0.00000 0.00001 -0.00000 0.00001 -0.75744 D7 1.35574 -0.00000 0.00001 -0.00000 0.00001 1.35575 D8 3.03745 -0.00000 -0.00001 0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 -0.00000 0.00000 0.00982 D10 -1.02793 -0.00000 -0.00001 0.00000 -0.00001 -1.02794 D11 1.05842 -0.00000 -0.00001 0.00000 -0.00001 1.05842 D12 3.12155 -0.00000 -0.00001 0.00000 -0.00001 3.12154 D13 1.97340 -0.00000 -0.00002 0.00001 -0.00001 1.97339 D14 -2.22343 -0.00000 -0.00002 0.00001 -0.00001 -2.22344 D15 -0.16031 -0.00000 -0.00002 0.00001 -0.00001 -0.16032 D16 -0.01599 0.00000 -0.00000 0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00001 -0.00000 0.00000 -3.02902 D19 0.11910 -0.00000 0.00001 -0.00000 0.00000 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 0.00000 -0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00001 0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00001 0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 -0.00001 0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00001 0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00001 0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 -0.00001 0.00000 -0.00000 1.22535 D36 1.17485 0.00000 -0.00001 0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00001 0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00001 0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 -0.00000 0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00001 0.06359 D50 1.14877 -0.00000 -0.00000 0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00001 -1.99928 D52 -0.96993 0.00000 -0.00000 0.00000 -0.00000 -0.96993 D53 2.16521 0.00000 -0.00000 -0.00000 -0.00001 2.16520 D54 1.11856 -0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 0.00000 -0.00000 -3.07150 D57 -1.07253 0.00000 -0.00000 0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 -0.00000 1.02059 D60 -3.12414 -0.00000 -0.00000 0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.92999 -0.00000 -0.00001 0.00000 -0.00001 1.92998 D64 -1.22228 -0.00000 -0.00000 -0.00000 -0.00001 -1.22228 D65 -2.17096 -0.00000 -0.00001 0.00000 -0.00001 -2.17097 D66 0.95995 -0.00000 -0.00000 -0.00000 -0.00001 0.95995 D67 -0.10476 -0.00000 -0.00001 0.00000 -0.00001 -0.10476 D68 3.02616 -0.00000 -0.00000 -0.00000 -0.00001 3.02615 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92630 -0.00000 -0.00002 -0.00001 -0.00002 -2.92633 D90 0.21692 -0.00000 -0.00002 -0.00001 -0.00002 0.21689 D91 0.22996 -0.00000 -0.00002 -0.00001 -0.00002 0.22993 D92 -2.91001 -0.00000 -0.00002 -0.00001 -0.00002 -2.91003 D93 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.234287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701244 2.596198 2 9 0 -3.549685 -0.999969 1.766485 3 9 0 -6.991852 -0.956896 -1.399027 4 8 0 -0.814833 0.236536 -1.265607 5 7 0 -2.119254 2.019134 0.700702 6 7 0 1.555791 -1.052667 0.249851 7 7 0 -1.848985 2.725772 -0.421566 8 7 0 -3.658832 3.572150 0.623505 9 7 0 8.633215 0.990204 -1.670506 10 6 0 -1.514162 -0.222348 -0.134560 11 6 0 -0.878706 -1.580823 0.288842 12 6 0 -1.367244 0.817529 1.004064 13 6 0 -2.998765 -0.433025 -0.467695 14 6 0 -0.818953 -2.561840 -0.886526 15 6 0 0.489517 -1.408356 0.897823 16 6 0 -3.943042 -0.806170 0.487313 17 6 0 -3.470916 -0.247426 -1.767013 18 6 0 2.659048 -0.984242 1.074819 19 6 0 -5.286132 -0.988498 0.208118 20 6 0 -4.810070 -0.419738 -2.100285 21 6 0 -3.203855 2.529760 1.300532 22 6 0 2.417613 -1.300327 2.383224 23 6 0 -5.695388 -0.787371 -1.100683 24 6 0 3.954105 -0.573983 0.498415 25 6 0 -2.799324 3.644592 -0.421966 26 6 0 5.152285 -0.726567 1.207340 27 6 0 3.990557 -0.017050 -0.785831 28 6 0 6.357725 -0.323897 0.655579 29 6 0 5.190598 0.387120 -1.349166 30 6 0 6.379800 0.236066 -0.627267 31 6 0 7.626006 0.652851 -1.204340 32 1 0 -1.530180 -1.997611 1.061709 33 1 0 -0.313101 1.081634 1.107605 34 1 0 -1.735292 0.429381 1.952637 35 1 0 -0.160349 -2.178865 -1.666816 36 1 0 -1.815114 -2.714647 -1.308436 37 1 0 -0.436384 -3.527048 -0.546652 38 1 0 -1.012764 1.183332 -1.366069 39 1 0 -2.758121 0.033456 -2.532432 40 1 0 -5.983030 -1.275021 0.985238 41 1 0 -5.163970 -0.273225 -3.113412 42 1 0 -3.613209 2.120647 2.212758 43 1 0 3.102528 -1.307146 3.218087 44 1 0 -2.866944 4.390558 -1.200587 45 1 0 5.152786 -1.174162 2.194901 46 1 0 3.064282 0.097096 -1.336168 47 1 0 7.280721 -0.446829 1.210502 48 1 0 5.210266 0.819992 -2.342863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755391 4.676627 0.000000 4 O 4.599864 4.266373 6.292666 0.000000 5 N 5.073729 3.506709 6.083406 2.957287 0.000000 6 N 2.560113 5.326241 8.705755 3.094918 4.810945 7 N 5.960615 4.643392 6.400512 2.824566 1.353465 8 N 7.159237 4.714084 5.975945 4.773196 2.188177 9 N 9.348028 12.813928 15.748258 9.486705 11.058794 10 C 3.851052 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107242 6.372499 2.392318 3.829919 12 C 3.663051 2.940686 6.368646 2.407097 1.449622 13 C 5.014806 2.369916 4.133590 2.419614 2.855132 14 C 3.920871 4.115193 6.398686 2.823938 5.019502 15 C 1.745042 4.151688 7.839019 3.014536 4.311871 16 C 5.234249 1.352246 3.588348 3.734388 3.369582 17 C 6.251322 3.613604 3.610506 2.745979 3.613018 18 C 2.534341 6.247161 9.962958 4.362997 5.656183 19 C 6.542590 2.333214 2.343799 4.864677 4.395179 20 C 7.400046 4.108181 2.353821 4.133921 4.586297 21 C 5.942875 3.577108 5.813202 4.189436 1.340483 22 C 1.715558 6.006599 10.146989 5.111225 5.867953 23 C 7.497706 3.587463 1.341106 4.989529 4.889805 24 C 3.981610 7.622095 11.115794 5.148930 6.606880 25 C 7.097812 5.188864 6.301241 4.032962 2.089256 26 C 4.705624 8.724201 12.422813 6.530661 7.789149 27 C 4.968943 8.020954 11.039594 4.835935 6.609510 28 C 6.079611 9.992395 13.521586 7.446518 8.794943 29 C 6.287202 9.382102 12.256466 6.007900 7.765267 30 C 6.759436 10.288465 13.446928 7.222896 8.785031 31 C 8.190471 11.681340 14.707514 8.451322 10.023274 32 H 2.775272 2.360170 6.080146 3.304471 4.075730 33 H 3.334481 3.904186 7.419199 2.568669 2.075251 34 H 3.346080 2.317265 6.386458 3.352839 2.059632 35 H 4.387980 4.966383 6.945096 2.534458 5.202466 36 H 4.787578 3.924793 5.467770 3.116388 5.151487 37 H 3.827544 4.629188 7.092700 3.850283 5.928582 38 H 5.212909 4.584284 6.350681 0.972467 2.488861 39 H 6.458468 4.491685 4.493316 2.328616 3.847626 40 H 6.949001 2.570441 2.608380 5.836211 5.085389 41 H 8.352866 5.191095 2.597629 4.752813 5.391908 42 H 5.822966 3.153004 5.825075 4.845597 2.128032 43 H 2.452441 6.815677 11.105716 6.150787 6.683441 44 H 8.043858 6.190915 6.756442 4.633712 3.130110 45 H 4.439282 8.714751 12.667113 7.041141 8.081605 46 H 4.898210 7.387461 10.111413 3.882262 5.891700 47 H 6.780240 10.858766 14.518132 8.493298 9.731414 48 H 7.108252 9.845595 12.366885 6.148392 8.026400 6 7 8 9 10 6 N 0.000000 7 N 5.130293 0.000000 8 N 6.980032 2.254789 0.000000 9 N 7.612557 10.698064 12.768060 0.000000 10 C 3.203406 2.980921 4.424081 10.334344 0.000000 11 C 2.491434 4.471340 5.864660 10.046186 1.558374 12 C 3.551141 2.430203 3.603352 10.353372 1.548998 13 C 4.652184 3.361863 4.203313 11.780293 1.536037 14 C 3.034529 5.407032 6.926106 10.127937 2.553819 15 C 1.297429 4.929543 6.487642 8.869567 2.546990 16 C 5.509475 4.205443 4.389649 12.885860 2.574302 17 C 5.475759 3.644282 4.509883 12.167622 2.548415 18 C 1.379286 6.027084 7.802565 6.864832 4.411209 19 C 6.842351 5.099635 4.860057 14.184242 3.864217 20 C 6.815272 4.634690 4.967852 13.523851 3.842662 21 C 6.049128 2.199935 1.323611 12.300957 3.533929 22 C 2.314163 6.502321 7.985038 7.766143 4.791672 23 C 7.380645 5.253398 5.111341 14.449683 4.328429 24 C 2.458217 6.738739 8.669653 5.389339 5.515999 25 C 6.440700 1.321883 1.355364 11.802863 4.085030 26 C 3.736027 7.974319 9.821183 4.831787 6.818831 27 C 2.841342 6.461890 8.566315 4.832337 5.546912 28 C 4.873837 8.821044 10.747634 3.509329 7.912094 29 C 4.223939 7.475659 9.609801 3.509784 6.841091 30 C 5.069639 8.599643 10.652138 2.595178 7.922597 31 C 6.470779 9.730632 11.798767 1.159995 9.244083 32 H 3.327950 4.961057 5.978748 10.940139 2.140765 33 H 2.963737 2.720385 4.198922 9.368182 2.164691 34 H 3.990887 3.305023 3.917090 10.997619 2.197736 35 H 2.808393 5.334567 7.110495 9.347180 2.829943 36 H 4.068591 5.512335 6.830484 11.091645 2.771301 37 H 3.275018 6.411618 7.883658 10.194422 3.500352 38 H 3.769398 1.992605 4.082467 9.652715 1.934929 39 H 5.246961 3.539894 4.826342 11.463892 2.713423 40 H 7.577866 5.922480 5.387747 15.027270 4.725764 41 H 7.554751 5.218156 5.569282 13.929844 4.711396 42 H 6.375068 3.227743 2.152829 12.896998 3.924988 43 H 3.356721 7.350441 8.732433 7.730760 5.807827 44 H 7.161917 2.101101 2.150392 12.001537 4.923955 45 H 4.091008 8.430906 10.131208 5.633759 7.126046 46 H 2.472440 5.646825 7.817710 5.649994 4.744266 47 H 5.836499 9.802071 11.669216 3.492064 8.899975 48 H 4.856357 7.560186 9.748570 3.492508 7.154090 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837935 4.492074 17 C 3.567078 3.638466 1.394848 3.628317 4.912651 18 C 3.672788 4.411622 5.890165 4.293271 2.217671 19 C 4.447783 4.387818 2.448943 4.861002 5.831818 20 C 4.744647 4.798007 2.438514 4.689438 6.168601 21 C 4.829776 2.528393 3.456413 6.032858 5.414050 22 C 3.915460 4.551103 6.181998 4.770538 2.436317 23 C 5.075508 5.073313 2.792492 5.193672 6.529372 24 C 4.941023 5.523471 7.021085 5.352730 3.585955 25 C 5.612396 3.475155 4.082748 6.531270 6.171759 26 C 6.160052 6.702970 8.326556 6.588489 4.722504 27 C 5.225900 5.710190 7.008914 5.442194 4.126463 28 C 7.353930 7.816613 9.424307 7.674059 5.972486 29 C 6.587284 6.980561 8.277397 6.710075 5.511157 30 C 7.538319 7.938264 9.403757 7.727713 6.302814 31 C 8.919026 9.261895 10.705491 9.041713 7.719918 32 H 1.093368 2.820441 2.635099 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184178 2.624548 34 H 2.746430 1.088995 2.863236 4.224681 3.072408 35 H 2.167554 4.191488 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726290 38 H 3.224477 2.424251 2.713648 3.780719 3.754850 39 H 3.754689 3.880221 2.130412 3.633861 4.938889 40 H 5.160679 5.067998 3.424296 5.641550 6.474510 41 H 5.625713 5.706005 3.422494 5.392213 7.024276 42 H 4.987970 2.864162 3.752815 6.272090 5.569137 43 H 4.950313 5.421716 7.181564 5.813787 3.495954 44 H 6.467526 4.458265 4.880724 7.254567 7.021151 45 H 6.338558 6.920673 8.607351 6.861669 4.845960 46 H 4.582927 5.063016 6.147830 4.727751 3.726462 47 H 8.289249 8.742340 10.415584 8.629920 6.866058 48 H 7.054457 7.380078 8.513196 7.064643 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796717 0.000000 19 C 1.383866 2.783045 7.992314 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512286 4.146555 6.839064 4.231712 4.779647 22 C 6.655569 7.280648 1.367525 8.010993 8.550830 23 C 2.364911 2.384075 8.635287 1.385967 1.384972 24 C 7.900567 7.769796 1.475712 9.254084 9.142636 25 C 4.684460 4.172288 7.311655 5.295917 4.835146 26 C 9.124130 9.134328 2.510018 10.489405 10.501574 27 C 8.073760 7.529234 2.484028 9.380224 8.907356 28 C 10.313423 10.123091 3.780480 11.671389 11.503200 29 C 9.392549 8.694772 3.763652 10.680792 10.061240 30 C 10.435019 9.928212 4.269689 11.759737 11.305444 31 C 11.782755 11.147591 5.704850 13.092455 12.514358 32 H 2.751611 3.851139 4.310072 3.981721 4.821366 33 H 4.138241 4.472317 3.619750 5.461278 5.724282 34 H 2.923683 4.160079 4.698843 4.202641 5.157659 35 H 4.564354 3.834104 4.110071 5.586234 4.990224 36 H 3.375659 3.006519 5.356522 4.162631 3.855307 37 H 4.557292 4.631802 4.321658 5.525756 5.585542 38 H 3.997458 2.872339 4.913096 5.045451 4.186698 39 H 3.350802 1.082976 6.587389 3.865986 2.145374 40 H 2.151581 3.865431 8.647433 1.082440 3.409956 41 H 3.839261 2.163305 8.902047 3.399868 1.083115 42 H 3.413533 4.633206 7.090590 4.060053 5.146686 43 H 7.572857 8.317716 2.212361 8.918019 9.575061 44 H 5.568930 4.711317 8.037571 6.063923 5.265372 45 H 9.262038 9.535399 2.740325 10.627925 10.875490 46 H 7.296819 6.558440 2.673269 8.561118 7.928204 47 H 11.252777 11.158094 4.654792 12.618399 12.535920 48 H 9.717888 8.765495 4.630823 10.952283 10.099649 21 22 23 24 25 21 C 0.000000 22 C 6.887866 0.000000 23 C 4.793426 8.844293 0.000000 24 C 7.843023 2.537891 9.783423 0.000000 25 C 2.091290 7.716071 5.337616 8.015752 0.000000 26 C 8.968692 3.031557 11.090658 1.400534 9.218989 27 C 7.911936 3.763491 9.721628 1.400282 7.722856 28 C 9.999157 4.411650 12.189208 2.421701 10.038006 29 C 9.059727 4.946479 10.951980 2.422021 8.678115 30 C 10.041111 5.207926 12.127725 2.794161 9.793698 31 C 11.273113 6.619130 13.399423 4.229344 10.874288 32 H 4.832734 4.221099 4.846605 5.693979 5.970467 33 H 3.238943 3.841580 6.110542 4.617491 3.884540 34 H 2.644525 4.519283 5.146418 5.957411 4.136241 35 H 6.343441 4.880629 5.735279 4.918597 6.513563 36 H 6.019894 5.791772 4.337520 6.413348 6.495723 37 H 6.910566 4.657011 5.955662 5.393436 7.551918 38 H 3.704661 5.656257 5.087343 5.588760 3.184483 39 H 4.595849 7.261602 3.369154 7.389789 4.182831 40 H 4.722244 8.516208 2.161390 9.973720 6.026508 41 H 5.584056 9.420634 2.144255 9.811985 5.308929 42 H 1.080325 6.935628 4.875545 8.213662 3.150649 43 H 7.626883 1.079885 9.814544 2.942674 8.520655 44 H 3.135550 8.553152 5.900934 8.605811 1.080411 45 H 9.184356 2.744550 11.344310 2.162202 9.659422 46 H 7.222160 4.025525 8.807358 2.146585 6.913926 47 H 10.899291 5.074797 13.184725 3.404352 11.000545 48 H 9.327115 5.884773 11.093238 3.404991 8.707569 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803830 6.149355 8.073742 7.527823 8.391051 33 H 5.757603 4.828424 6.832259 6.067024 6.965608 34 H 7.023561 6.362693 8.230839 7.672786 8.517512 35 H 6.212409 4.762310 7.163777 5.942879 7.048837 36 H 7.669827 6.423080 8.738897 7.661763 8.736551 37 H 6.492489 5.654652 7.606934 6.901280 7.786392 38 H 6.948236 5.177916 7.789924 6.254274 7.489536 39 H 8.782827 6.971214 9.663838 8.044086 9.336611 40 H 11.151026 10.207429 12.381742 11.535255 12.558787 41 H 11.193728 9.449266 12.122596 10.524529 11.819431 42 H 9.270997 8.448583 10.383648 9.653986 10.558297 43 H 2.929450 4.299337 4.257879 5.300035 5.282874 44 H 9.812804 8.162375 10.524541 8.998532 10.153363 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279998 3.311365 0.000000 34 H 9.881819 2.593476 1.778241 0.000000 35 H 8.298182 3.058453 4.283876 4.731156 0.000000 36 H 10.024252 2.492571 4.743947 4.530550 1.775879 37 H 9.105287 2.474347 4.898134 4.856639 1.774418 38 H 8.656554 4.034875 2.572728 3.479123 3.481584 39 H 10.487019 4.307078 4.508511 4.617227 3.520238 40 H 13.918218 4.511746 6.141407 4.678047 6.461729 41 H 12.964786 5.797376 6.571420 6.157463 5.546200 42 H 11.838537 4.756467 3.632028 2.540593 6.742340 43 H 6.622786 5.156423 4.671930 5.293524 5.938732 44 H 11.138783 6.907505 4.774813 5.187907 7.120418 45 H 4.583627 6.828193 6.012217 7.076416 6.644673 46 H 4.597344 5.589874 4.283464 5.827741 3.960754 47 H 2.675814 8.947572 7.746801 9.088840 8.163849 48 H 2.675812 8.060000 6.517804 8.175859 6.188189 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815738 0.000000 39 H 3.152697 4.691585 2.393509 0.000000 40 H 4.970411 6.179287 6.022929 4.948348 0.000000 41 H 4.520323 6.286946 4.733633 2.493933 4.298068 42 H 6.245960 7.042942 4.522044 5.253987 4.318961 43 H 6.830349 5.623622 6.644742 8.319429 9.355961 44 H 7.183447 8.308053 3.708324 4.557411 6.825438 45 H 7.949722 6.655149 7.500153 9.294540 11.201779 46 H 5.631622 5.100237 4.219373 5.944365 9.440629 47 H 9.706815 8.492882 8.836178 10.724672 13.291491 48 H 7.932192 7.348999 6.309695 8.009355 11.864030 41 42 43 44 45 41 H 0.000000 42 H 6.041819 0.000000 43 H 10.463836 7.606680 0.000000 44 H 5.539504 4.166573 9.360722 0.000000 45 H 11.637239 9.364761 2.295245 10.334966 0.000000 46 H 8.426142 7.828061 4.765984 7.323363 4.294927 47 H 13.175611 11.237178 4.714641 11.497338 2.454825 48 H 10.460098 10.014944 6.315967 8.904778 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833776 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234935445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8813768576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1995 883. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003485 -0.000002273 2 9 0.000000417 -0.000002293 -0.000000399 3 9 -0.000000327 0.000001985 0.000000463 4 8 -0.000000214 0.000001668 0.000000630 5 7 0.000000289 -0.000000830 0.000003297 6 7 0.000000031 -0.000000291 -0.000001607 7 7 -0.000000076 0.000000626 0.000004098 8 7 0.000000273 -0.000000751 0.000005699 9 7 -0.000000279 0.000001933 -0.000000584 10 6 -0.000000033 0.000000177 0.000000108 11 6 0.000000035 -0.000000355 -0.000001735 12 6 0.000000271 -0.000001367 0.000001524 13 6 -0.000000076 0.000000674 0.000000324 14 6 -0.000000267 0.000001184 -0.000003048 15 6 0.000000205 -0.000001314 -0.000001894 16 6 0.000000061 -0.000000537 0.000000015 17 6 -0.000000472 0.000002369 0.000000482 18 6 0.000000275 -0.000001580 -0.000001837 19 6 -0.000000002 -0.000000174 0.000000007 20 6 -0.000000490 0.000002882 0.000000687 21 6 0.000000236 -0.000001720 0.000004219 22 6 0.000000497 -0.000003228 -0.000002198 23 6 -0.000000260 0.000001605 0.000000384 24 6 0.000000061 -0.000000794 -0.000001565 25 6 0.000000114 0.000000585 0.000005498 26 6 0.000000248 -0.000001785 -0.000002024 27 6 -0.000000157 0.000000885 -0.000000781 28 6 0.000000198 -0.000001067 -0.000001822 29 6 -0.000000297 0.000001632 -0.000000580 30 6 -0.000000097 0.000000603 -0.000001021 31 6 -0.000000375 0.000001331 -0.000000750 32 1 0.000000169 -0.000001383 -0.000002159 33 1 0.000000305 -0.000001489 0.000001608 34 1 0.000000470 -0.000002581 0.000001117 35 1 -0.000000436 0.000002168 -0.000002730 36 1 -0.000000381 0.000001745 -0.000003047 37 1 -0.000000217 0.000000706 -0.000004426 38 1 -0.000000262 0.000001800 0.000001940 39 1 -0.000000591 0.000003364 0.000000800 40 1 0.000000203 -0.000001161 -0.000000182 41 1 -0.000000705 0.000004208 0.000000962 42 1 0.000000599 -0.000002864 0.000003754 43 1 0.000000711 -0.000004362 -0.000002299 44 1 -0.000000149 0.000001633 0.000006572 45 1 0.000000490 -0.000003088 -0.000002632 46 1 -0.000000295 0.000001666 -0.000000454 47 1 0.000000265 -0.000001858 -0.000002160 48 1 -0.000000515 0.000002928 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000037 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -2.23D-11 DEPred=-6.23D-11 R= 3.57D-01 Trust test= 3.57D-01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.98592940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81525 0.18475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 -0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 -0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 -0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 0.00000 3.13894 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84319 -0.00000 -0.00000 0.00001 0.00000 -2.84318 D6 -0.75744 0.00000 -0.00000 0.00000 0.00000 -0.75743 D7 1.35575 0.00000 -0.00000 0.00001 0.00000 1.35575 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00982 0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02794 D11 1.05842 -0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 0.00000 0.00000 -0.00001 -0.00001 3.12154 D13 1.97339 -0.00000 0.00000 -0.00001 -0.00001 1.97338 D14 -2.22344 -0.00000 0.00000 -0.00001 -0.00001 -2.22345 D15 -0.16032 -0.00000 0.00000 -0.00001 -0.00001 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 0.00000 0.00000 -3.02902 D19 0.11910 0.00000 -0.00000 0.00001 0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25051 -0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82030 -0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 0.00000 0.00000 -0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96993 D53 2.16520 0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92998 0.00000 0.00000 0.00000 0.00000 1.92998 D64 -1.22228 0.00000 0.00000 0.00000 0.00000 -1.22228 D65 -2.17097 0.00000 0.00000 0.00000 0.00000 -2.17097 D66 0.95995 0.00000 0.00000 0.00000 0.00000 0.95995 D67 -0.10476 0.00000 0.00000 0.00000 0.00000 -0.10476 D68 3.02615 0.00000 0.00000 0.00000 0.00000 3.02616 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92633 0.00000 0.00000 0.00001 0.00001 -2.92631 D90 0.21689 0.00000 0.00000 0.00001 0.00001 0.21691 D91 0.22993 0.00000 0.00000 0.00001 0.00001 0.22995 D92 -2.91003 0.00000 0.00000 0.00001 0.00001 -2.91002 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.785852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701244 2.596202 2 9 0 -3.549688 -0.999968 1.766485 3 9 0 -6.991848 -0.956903 -1.399034 4 8 0 -0.814830 0.236535 -1.265602 5 7 0 -2.119252 2.019136 0.700703 6 7 0 1.555790 -1.052665 0.249854 7 7 0 -1.848974 2.725776 -0.421561 8 7 0 -3.658833 3.572149 0.623492 9 7 0 8.633211 0.990204 -1.670512 10 6 0 -1.514161 -0.222347 -0.134556 11 6 0 -0.878707 -1.580822 0.288848 12 6 0 -1.367244 0.817530 1.004067 13 6 0 -2.998764 -0.433025 -0.467694 14 6 0 -0.818956 -2.561842 -0.886517 15 6 0 0.489517 -1.408355 0.897827 16 6 0 -3.943042 -0.806170 0.487313 17 6 0 -3.470913 -0.247427 -1.767013 18 6 0 2.659048 -0.984242 1.074820 19 6 0 -5.286132 -0.988499 0.208115 20 6 0 -4.810066 -0.419742 -2.100288 21 6 0 -3.203861 2.529758 1.300522 22 6 0 2.417614 -1.300327 2.383225 23 6 0 -5.695386 -0.787375 -1.100687 24 6 0 3.954103 -0.573981 0.498415 25 6 0 -2.799315 3.644595 -0.421970 26 6 0 5.152287 -0.726579 1.207332 27 6 0 3.990552 -0.017035 -0.785825 28 6 0 6.357726 -0.323909 0.655570 29 6 0 5.190592 0.387135 -1.349162 30 6 0 6.379797 0.236068 -0.627270 31 6 0 7.626002 0.652853 -1.204345 32 1 0 -1.530181 -1.997608 1.061716 33 1 0 -0.313102 1.081633 1.107611 34 1 0 -1.735296 0.429383 1.952640 35 1 0 -0.160354 -2.178869 -1.666810 36 1 0 -1.815118 -2.714650 -1.308425 37 1 0 -0.436386 -3.527049 -0.546643 38 1 0 -1.012757 1.183332 -1.366063 39 1 0 -2.758117 0.033454 -2.532432 40 1 0 -5.983031 -1.275024 0.985234 41 1 0 -5.163964 -0.273231 -3.113416 42 1 0 -3.613223 2.120642 2.212744 43 1 0 3.102531 -1.307145 3.218088 44 1 0 -2.866928 4.390562 -1.200589 45 1 0 5.152790 -1.174185 2.194888 46 1 0 3.064275 0.097121 -1.336157 47 1 0 7.280724 -0.446851 1.210487 48 1 0 5.210257 0.820018 -2.342854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599862 4.266373 6.292667 0.000000 5 N 5.073731 3.506712 6.083411 2.957286 0.000000 6 N 2.560113 5.326241 8.705752 3.094912 4.810942 7 N 5.960614 4.643398 6.400526 2.824567 1.353465 8 N 7.159242 4.714085 5.975944 4.773191 2.188177 9 N 9.348027 12.813928 15.748251 9.486698 11.058790 10 C 3.851053 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107240 6.372497 2.392318 3.829919 12 C 3.663054 2.940687 6.368648 2.407097 1.449622 13 C 5.014809 2.369915 4.133590 2.419615 2.855133 14 C 3.920870 4.115188 6.398680 2.823940 5.019502 15 C 1.745042 4.151689 7.839018 3.014533 4.311871 16 C 5.234253 1.352246 3.588348 3.734389 3.369585 17 C 6.251324 3.613604 3.610506 2.745980 3.613020 18 C 2.534341 6.247163 9.962957 4.362992 5.656182 19 C 6.542594 2.333214 2.343800 4.864678 4.395184 20 C 7.400047 4.108181 2.353821 4.133922 4.586300 21 C 5.942882 3.577106 5.813197 4.189432 1.340483 22 C 1.715558 6.006603 10.146990 5.111221 5.867953 23 C 7.497709 3.587464 1.341106 4.989530 4.889810 24 C 3.981610 7.622096 11.115791 5.148924 6.606877 25 C 7.097813 5.188869 6.301252 4.032960 2.089257 26 C 4.705625 8.724205 12.422810 6.530656 7.789153 27 C 4.968942 8.020951 11.039588 4.835926 6.609498 28 C 6.079612 9.992398 13.521583 7.446513 8.794945 29 C 6.287202 9.382100 12.256459 6.007891 7.765256 30 C 6.759436 10.288465 13.446922 7.222889 8.785027 31 C 8.190470 11.681340 14.707508 8.451315 10.023269 32 H 2.775272 2.360168 6.080145 3.304472 4.075729 33 H 3.334481 3.904186 7.419201 2.568669 2.075251 34 H 3.346086 2.317265 6.386459 3.352839 2.059632 35 H 4.387980 4.966378 6.945087 2.534459 5.202465 36 H 4.787577 3.924786 5.467762 3.116392 5.151487 37 H 3.827541 4.629184 7.092694 3.850284 5.928582 38 H 5.212906 4.584285 6.350687 0.972467 2.488859 39 H 6.458469 4.491685 4.493315 2.328618 3.847628 40 H 6.949006 2.570441 2.608380 5.836212 5.085394 41 H 8.352867 5.191095 2.597629 4.752815 5.391912 42 H 5.822975 3.152997 5.825061 4.845591 2.128032 43 H 2.452441 6.815682 11.105718 6.150783 6.683441 44 H 8.043858 6.190921 6.756458 4.633711 3.130111 45 H 4.439283 8.714757 12.667112 7.041137 8.081614 46 H 4.898209 7.387455 10.111406 3.882250 5.891680 47 H 6.780241 10.858770 14.518129 8.493293 9.731420 48 H 7.108251 9.845590 12.366876 6.148382 8.026384 6 7 8 9 10 6 N 0.000000 7 N 5.130286 0.000000 8 N 6.980029 2.254789 0.000000 9 N 7.612556 10.698051 12.768056 0.000000 10 C 3.203404 2.980923 4.424077 10.334341 0.000000 11 C 2.491434 4.471341 5.864657 10.046186 1.558374 12 C 3.551140 2.430203 3.603352 10.353372 1.548998 13 C 4.652181 3.361870 4.203308 11.780289 1.536037 14 C 3.034530 5.407035 6.926101 10.127939 2.553819 15 C 1.297429 4.929540 6.487641 8.869567 2.546990 16 C 5.509474 4.205451 4.389646 12.885857 2.574302 17 C 5.475755 3.644292 4.509877 12.167615 2.548415 18 C 1.379286 6.027077 7.802565 6.864831 4.411208 19 C 6.842350 5.099646 4.860057 14.184238 3.864217 20 C 6.815268 4.634703 4.967847 13.523844 3.842662 21 C 6.049127 2.199935 1.323611 12.300958 3.533925 22 C 2.314163 6.502316 7.985042 7.766142 4.791672 23 C 7.380642 5.253410 5.111339 14.449677 4.328429 24 C 2.458217 6.738729 8.669651 5.389338 5.515997 25 C 6.440694 1.321883 1.355364 11.802851 4.085030 26 C 3.736026 7.974315 9.821190 4.831787 6.818830 27 C 2.841343 6.461870 8.566301 4.832338 5.546907 28 C 4.873836 8.821038 10.747639 3.509328 7.912093 29 C 4.223939 7.475639 9.609787 3.509784 6.841086 30 C 5.069638 8.599630 10.652133 2.595178 7.922594 31 C 6.470778 9.730619 11.798762 1.159995 9.244080 32 H 3.327950 4.961058 5.978745 10.940139 2.140765 33 H 2.963736 2.720382 4.198923 9.368183 2.164691 34 H 3.990889 3.305023 3.917092 10.997622 2.197736 35 H 2.808395 5.334569 7.110489 9.347182 2.829942 36 H 4.068592 5.512341 6.830478 11.091646 2.771302 37 H 3.275018 6.411620 7.883653 10.194423 3.500352 38 H 3.769390 1.992605 4.082462 9.652704 1.934929 39 H 5.246957 3.539903 4.826335 11.463883 2.713423 40 H 7.577865 5.922490 5.387748 15.027267 4.725764 41 H 7.554746 5.218169 5.569277 13.929834 4.711396 42 H 6.375069 3.227743 2.152829 12.897004 3.924981 43 H 3.356721 7.350435 8.732438 7.730760 5.807827 44 H 7.161909 2.101102 2.150392 12.001520 4.923956 45 H 4.091007 8.430908 10.131223 5.633759 7.126047 46 H 2.472441 5.646798 7.817687 5.649995 4.744258 47 H 5.836497 9.802068 11.669226 3.492063 8.899975 48 H 4.856358 7.560161 9.748549 3.492509 7.154083 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910893 3.075522 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837930 4.492074 17 C 3.567077 3.638467 1.394848 3.628314 4.912650 18 C 3.672788 4.411623 5.890164 4.293272 2.217671 19 C 4.447781 4.387819 2.448943 4.860996 5.831818 20 C 4.744646 4.798008 2.438515 4.689434 6.168600 21 C 4.829772 2.528393 3.456405 6.032852 5.414051 22 C 3.915460 4.551104 6.181999 4.770537 2.436316 23 C 5.075506 5.073314 2.792492 5.193666 6.529372 24 C 4.941022 5.523471 7.021083 5.352730 3.585955 25 C 5.612395 3.475155 4.082751 6.531269 6.171757 26 C 6.160051 6.702975 8.326555 6.588485 4.722503 27 C 5.225900 5.710184 7.008908 5.442201 4.126464 28 C 7.353929 7.816617 9.424305 7.674056 5.972486 29 C 6.587285 6.980555 8.277391 6.710080 5.511157 30 C 7.538318 7.938263 9.403753 7.727714 6.302813 31 C 8.919025 9.261894 10.705487 9.041714 7.719918 32 H 1.093368 2.820438 2.635100 2.149376 2.110275 33 H 2.842349 1.091645 3.462449 4.184178 2.624547 34 H 2.746429 1.088995 2.863236 4.224680 3.072410 35 H 2.167554 4.191488 3.541528 1.090542 2.755610 36 H 2.171109 4.245528 2.704378 1.092563 3.447506 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780721 3.754846 39 H 3.754689 3.880222 2.130412 3.633860 4.938888 40 H 5.160677 5.067999 3.424297 5.641544 6.474510 41 H 5.625711 5.706006 3.422495 5.392208 7.024274 42 H 4.987965 2.864161 3.752802 6.272082 5.569139 43 H 4.950313 5.421717 7.181565 5.813786 3.495954 44 H 6.467525 4.458265 4.880728 7.254568 7.021148 45 H 6.338556 6.920681 8.607351 6.861662 4.845959 46 H 4.582929 5.063003 6.147823 4.727763 3.726462 47 H 8.289247 8.742347 10.415583 8.629915 6.866057 48 H 7.054458 7.380069 8.513188 7.064652 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796715 0.000000 19 C 1.383866 2.783045 7.992314 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512281 4.146547 6.839067 4.231707 4.779640 22 C 6.655571 7.280647 1.367525 8.010995 8.550829 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900566 7.769792 1.475712 9.254083 9.142631 25 C 4.684465 4.172292 7.311650 5.295926 4.835153 26 C 9.124132 9.134325 2.510018 10.489405 10.501570 27 C 8.073756 7.529227 2.484027 9.380220 8.907349 28 C 10.313424 10.123087 3.780480 11.671388 11.503195 29 C 9.392544 8.694765 3.763652 10.680787 10.061232 30 C 10.435017 9.928206 4.269689 11.759734 11.305437 31 C 11.782752 11.147584 5.704849 13.092451 12.514350 32 H 2.751611 3.851140 4.310073 3.981720 4.821366 33 H 4.138241 4.472318 3.619750 5.461279 5.724284 34 H 2.923683 4.160079 4.698847 4.202641 5.157660 35 H 4.564349 3.834098 4.110072 5.586226 4.990216 36 H 3.375653 3.006517 5.356522 4.162623 3.855303 37 H 4.557289 4.631800 4.321658 5.525751 5.585539 38 H 3.997461 2.872344 4.913088 5.045455 4.186704 39 H 3.350802 1.082976 6.587385 3.865986 2.145374 40 H 2.151581 3.865431 8.647433 1.082440 3.409956 41 H 3.839260 2.163305 8.902043 3.399868 1.083115 42 H 3.413521 4.633193 7.090596 4.060040 5.146672 43 H 7.572860 8.317715 2.212360 8.918023 9.575061 44 H 5.568937 4.711324 8.037563 6.063934 5.265383 45 H 9.262042 9.535397 2.740325 10.627927 10.875487 46 H 7.296812 6.558432 2.673268 8.561112 7.928196 47 H 11.252779 11.158090 4.654791 12.618399 12.535915 48 H 9.717882 8.765486 4.630823 10.952276 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887872 0.000000 23 C 4.793420 8.844294 0.000000 24 C 7.843025 2.537891 9.783420 0.000000 25 C 2.091291 7.716069 5.337625 8.015744 0.000000 26 C 8.968703 3.031558 11.090656 1.400534 9.218988 27 C 7.911927 3.763489 9.721623 1.400282 7.722837 28 C 9.999166 4.411651 12.189205 2.421701 10.038003 29 C 9.059719 4.946478 10.951973 2.422021 8.678095 30 C 10.041111 5.207925 12.127720 2.794161 9.793687 31 C 11.273113 6.619130 13.399417 4.229344 10.874275 32 H 4.832730 4.221099 4.846605 5.693979 5.970467 33 H 3.238946 3.841580 6.110544 4.617491 3.884539 34 H 2.644526 4.519288 5.146418 5.957414 4.136241 35 H 6.343435 4.880629 5.735271 4.918599 6.513560 36 H 6.019886 5.791771 4.337513 6.413349 6.495725 37 H 6.910561 4.657009 5.955657 5.393436 7.551917 38 H 3.704656 5.656250 5.087349 5.588750 3.184480 39 H 4.595842 7.261600 3.369154 7.389784 4.182832 40 H 4.722240 8.516211 2.161390 9.973720 6.026517 41 H 5.584049 9.420633 2.144255 9.811979 5.308937 42 H 1.080325 6.935639 4.875530 8.213668 3.150650 43 H 7.626891 1.079885 9.814546 2.942673 8.520652 44 H 3.135550 8.553148 5.900947 8.605799 1.080411 45 H 9.184373 2.744552 11.344309 2.162202 9.659428 46 H 7.222142 4.025523 8.807351 2.146585 6.913898 47 H 10.899305 5.074798 13.184722 3.404352 11.000547 48 H 9.327100 5.884772 11.093229 3.404991 8.707541 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803830 6.149356 8.073741 7.527823 8.391052 33 H 5.757608 4.828417 6.832264 6.067018 6.965608 34 H 7.023569 6.362689 8.230847 7.672783 8.517514 35 H 6.212406 4.762318 7.163775 5.942886 7.048839 36 H 7.669823 6.423086 8.738895 7.661769 8.736552 37 H 6.492483 5.654660 7.606929 6.901287 7.786392 38 H 6.948229 5.177901 7.789916 6.254259 7.489525 39 H 8.782822 6.971206 9.663831 8.044078 9.336603 40 H 11.151027 10.207425 12.381743 11.535251 12.558785 41 H 11.193723 9.449258 12.122589 10.524519 11.819422 42 H 9.271013 8.448578 10.383662 9.653982 10.558303 43 H 2.929453 4.299335 4.257880 5.300033 5.282874 44 H 9.812799 8.162352 10.524534 8.998507 10.153347 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279998 3.311361 0.000000 34 H 9.881821 2.593473 1.778241 0.000000 35 H 8.298184 3.058454 4.283878 4.731156 0.000000 36 H 10.024253 2.492570 4.743948 4.530548 1.775879 37 H 9.105287 2.474347 4.898132 4.856638 1.774418 38 H 8.656542 4.034875 2.572726 3.479122 3.481585 39 H 10.487011 4.307079 4.508512 4.617228 3.520234 40 H 13.918216 4.511745 6.141408 4.678047 6.461721 41 H 12.964776 5.797377 6.571422 6.157464 5.546192 42 H 11.838542 4.756460 3.632032 2.540595 6.742332 43 H 6.622786 5.156423 4.671929 5.293529 5.938732 44 H 11.138765 6.907506 4.774812 5.187908 7.120416 45 H 4.583627 6.828192 6.012226 7.076428 6.644667 46 H 4.597344 5.589876 4.283449 5.827732 3.960769 47 H 2.675813 8.947572 7.746809 9.088850 8.163845 48 H 2.675812 8.060002 6.517795 8.175853 6.188200 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980121 4.815739 0.000000 39 H 3.152699 4.691585 2.393515 0.000000 40 H 4.970402 6.179282 6.022933 4.948348 0.000000 41 H 4.520320 6.286943 4.733639 2.493933 4.298068 42 H 6.245948 7.042934 4.522039 5.253975 4.318948 43 H 6.830348 5.623620 6.644735 8.319427 9.355966 44 H 7.183451 8.308053 3.708323 4.557415 6.825450 45 H 7.949715 6.655137 7.500149 9.294535 11.201782 46 H 5.631633 5.100252 4.219353 5.944356 9.440623 47 H 9.706810 8.492874 8.836172 10.724666 13.291493 48 H 7.932201 7.349010 6.309677 8.009345 11.864024 41 42 43 44 45 41 H 0.000000 42 H 6.041805 0.000000 43 H 10.463835 7.606694 0.000000 44 H 5.539516 4.166574 9.360716 0.000000 45 H 11.637234 9.364784 2.295251 10.334968 0.000000 46 H 8.426134 7.828047 4.765980 7.323332 4.294927 47 H 13.175604 11.237198 4.714644 11.497335 2.454825 48 H 10.460087 10.014934 6.315964 8.904745 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237000786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815833769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1382 815. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3041 358. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000557 -0.000003483 -0.000002355 2 9 0.000000350 -0.000002241 -0.000000392 3 9 -0.000000355 0.000002034 0.000000472 4 8 -0.000000367 0.000001685 0.000000577 5 7 0.000000093 -0.000000984 0.000003259 6 7 0.000000110 -0.000000503 -0.000001644 7 7 0.000000098 0.000000471 0.000004019 8 7 0.000000274 -0.000000802 0.000005660 9 7 -0.000000449 0.000001925 -0.000000533 10 6 -0.000000008 0.000000159 0.000000230 11 6 0.000000034 -0.000000435 -0.000001781 12 6 0.000000256 -0.000001280 0.000001483 13 6 -0.000000150 0.000000680 0.000000108 14 6 -0.000000272 0.000001106 -0.000003114 15 6 0.000000104 -0.000001163 -0.000001756 16 6 0.000000147 -0.000000604 -0.000000015 17 6 -0.000000342 0.000002429 0.000000701 18 6 0.000000187 -0.000001438 -0.000001727 19 6 0.000000058 -0.000000145 0.000000066 20 6 -0.000000474 0.000002868 0.000000659 21 6 0.000000520 -0.000001484 0.000004205 22 6 0.000000576 -0.000003276 -0.000002151 23 6 -0.000000278 0.000001550 0.000000376 24 6 0.000000130 -0.000000824 -0.000001549 25 6 -0.000000136 0.000000600 0.000005753 26 6 0.000000258 -0.000001727 -0.000002040 27 6 -0.000000197 0.000000873 -0.000000869 28 6 0.000000080 -0.000001124 -0.000001605 29 6 -0.000000385 0.000001551 -0.000000586 30 6 -0.000000197 0.000000637 -0.000001074 31 6 0.000000030 0.000001390 -0.000000876 32 1 0.000000227 -0.000001389 -0.000002169 33 1 0.000000289 -0.000001469 0.000001628 34 1 0.000000460 -0.000002544 0.000001064 35 1 -0.000000435 0.000002179 -0.000002703 36 1 -0.000000361 0.000001744 -0.000003041 37 1 -0.000000219 0.000000697 -0.000004440 38 1 -0.000000280 0.000001798 0.000001888 39 1 -0.000000543 0.000003399 0.000000800 40 1 0.000000196 -0.000001172 -0.000000186 41 1 -0.000000737 0.000004227 0.000000938 42 1 0.000000570 -0.000002812 0.000003747 43 1 0.000000715 -0.000004376 -0.000002344 44 1 -0.000000140 0.000001599 0.000006564 45 1 0.000000477 -0.000003039 -0.000002603 46 1 -0.000000276 0.000001611 -0.000000466 47 1 0.000000299 -0.000001795 -0.000002136 48 1 -0.000000493 0.000002894 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000065 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 6.82D-12 DEPred=-5.79D-12 R=-1.18D+00 Trust test=-1.18D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-9.09407088D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 -0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 0.00000 0.00000 0.00001 0.00001 -1.02794 D11 1.05841 0.00000 0.00000 0.00001 0.00001 1.05842 D12 3.12154 0.00000 0.00000 0.00001 0.00001 3.12155 D13 1.97338 0.00000 0.00000 0.00002 0.00002 1.97339 D14 -2.22345 0.00000 0.00000 0.00002 0.00002 -2.22343 D15 -0.16033 0.00000 0.00000 0.00002 0.00002 -0.16031 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92119 D31 1.25050 0.00000 0.00000 0.00000 0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 -0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 -0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 -0.00000 0.00000 -0.00001 -0.00001 0.06358 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00001 -1.99929 D52 -0.96993 0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16521 -0.00000 0.00000 -0.00001 -0.00001 2.16520 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92998 -0.00000 0.00000 -0.00001 -0.00001 1.92997 D64 -1.22228 -0.00000 0.00000 -0.00001 -0.00001 -1.22229 D65 -2.17097 -0.00000 0.00000 -0.00001 -0.00001 -2.17098 D66 0.95995 -0.00000 0.00000 -0.00001 -0.00001 0.95994 D67 -0.10476 -0.00000 0.00000 -0.00001 -0.00001 -0.10477 D68 3.02616 0.00000 0.00000 -0.00001 -0.00001 3.02615 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00001 -0.00001 -3.12335 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92631 -0.00000 0.00000 -0.00006 -0.00006 -2.92637 D90 0.21691 -0.00000 0.00000 -0.00006 -0.00006 0.21685 D91 0.22995 -0.00000 0.00000 -0.00006 -0.00006 0.22988 D92 -2.91002 -0.00000 0.00000 -0.00006 -0.00006 -2.91008 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.411415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701239 2.596195 2 9 0 -3.549684 -0.999994 1.766477 3 9 0 -6.991852 -0.956887 -1.399034 4 8 0 -0.814834 0.236549 -1.265602 5 7 0 -2.119265 2.019130 0.700715 6 7 0 1.555795 -1.052666 0.249849 7 7 0 -1.848999 2.725772 -0.421551 8 7 0 -3.658847 3.572142 0.623524 9 7 0 8.633224 0.990180 -1.670516 10 6 0 -1.514163 -0.222345 -0.134558 11 6 0 -0.878702 -1.580821 0.288836 12 6 0 -1.367250 0.817526 1.004072 13 6 0 -2.998765 -0.433023 -0.467697 14 6 0 -0.818946 -2.561830 -0.886538 15 6 0 0.489520 -1.408353 0.897819 16 6 0 -3.943041 -0.806181 0.487308 17 6 0 -3.470916 -0.247406 -1.767012 18 6 0 2.659051 -0.984239 1.074818 19 6 0 -5.286131 -0.988507 0.208111 20 6 0 -4.810070 -0.419717 -2.100286 21 6 0 -3.203866 2.529753 1.300549 22 6 0 2.417613 -1.300322 2.383223 23 6 0 -5.695388 -0.787364 -1.100688 24 6 0 3.954109 -0.573984 0.498413 25 6 0 -2.799339 3.644591 -0.421946 26 6 0 5.152282 -0.726517 1.207361 27 6 0 3.990570 -0.017108 -0.785857 28 6 0 6.357723 -0.323854 0.655598 29 6 0 5.190613 0.387055 -1.349193 30 6 0 6.379808 0.236053 -0.627272 31 6 0 7.626015 0.652832 -1.204347 32 1 0 -1.530175 -1.997616 1.061700 33 1 0 -0.313109 1.081634 1.107617 34 1 0 -1.735300 0.429372 1.952642 35 1 0 -0.160343 -2.178848 -1.666826 36 1 0 -1.815107 -2.714637 -1.308449 37 1 0 -0.436375 -3.527039 -0.546671 38 1 0 -1.012767 1.183346 -1.366056 39 1 0 -2.758122 0.033486 -2.532427 40 1 0 -5.983028 -1.275042 0.985227 41 1 0 -5.163972 -0.273191 -3.113411 42 1 0 -3.613218 2.120636 2.212774 43 1 0 3.102527 -1.307143 3.218087 44 1 0 -2.866963 4.390558 -1.200565 45 1 0 5.152777 -1.174066 2.194943 46 1 0 3.064301 0.097000 -1.336212 47 1 0 7.280714 -0.446746 1.210540 48 1 0 5.210287 0.819884 -2.342909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599861 4.266374 6.292665 0.000000 5 N 5.073722 3.506716 6.083397 2.957285 0.000000 6 N 2.560112 5.326242 8.705760 3.094923 4.810954 7 N 5.960608 4.643397 6.400499 2.824562 1.353465 8 N 7.159230 4.714095 5.975932 4.773195 2.188177 9 N 9.348030 12.813936 15.748262 9.486713 11.058820 10 C 3.851048 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107238 6.372503 2.392319 3.829920 12 C 3.663045 2.940690 6.368642 2.407097 1.449622 13 C 5.014804 2.369916 4.133589 2.419614 2.855128 14 C 3.920876 4.115186 6.398692 2.823939 5.019502 15 C 1.745041 4.151685 7.839022 3.014537 4.311873 16 C 5.234246 1.352245 3.588348 3.734388 3.369582 17 C 6.251322 3.613605 3.610506 2.745978 3.613007 18 C 2.534342 6.247162 9.962962 4.363000 5.656190 19 C 6.542589 2.333214 2.343800 4.864677 4.395176 20 C 7.400047 4.108181 2.353821 4.133920 4.586285 21 C 5.942868 3.577121 5.813195 4.189437 1.340483 22 C 1.715558 6.006597 10.146991 5.111224 5.867952 23 C 7.497706 3.587463 1.341107 4.989528 4.889796 24 C 3.981611 7.622098 11.115798 5.148935 6.606893 25 C 7.097805 5.188871 6.301226 4.032960 2.089256 26 C 4.705624 8.724198 12.422816 6.530660 7.789138 27 C 4.968945 8.020967 11.039599 4.835950 6.609557 28 C 6.079611 9.992394 13.521590 7.446519 8.794939 29 C 6.287205 9.382116 12.256472 6.007914 7.765314 30 C 6.759438 10.288472 13.446932 7.222904 8.785053 31 C 8.190473 11.681347 14.707519 8.451330 10.023299 32 H 2.775271 2.360165 6.080151 3.304472 4.075731 33 H 3.334473 3.904189 7.419196 2.568670 2.075251 34 H 3.346075 2.317269 6.386453 3.352839 2.059631 35 H 4.387984 4.966377 6.945100 2.534459 5.202465 36 H 4.787582 3.924784 5.467776 3.116389 5.151485 37 H 3.827552 4.629180 7.092706 3.850284 5.928582 38 H 5.212903 4.584287 6.350680 0.972467 2.488858 39 H 6.458469 4.491685 4.493316 2.328615 3.847613 40 H 6.948999 2.570441 2.608380 5.836211 5.085388 41 H 8.352868 5.191096 2.597628 4.752813 5.391894 42 H 5.822960 3.153022 5.825072 4.845600 2.128033 43 H 2.452440 6.815675 11.105717 6.150786 6.683440 44 H 8.043851 6.190921 6.756424 4.633708 3.130110 45 H 4.439280 8.714741 12.667117 7.041136 8.081573 46 H 4.898214 7.387481 10.111421 3.882287 5.891775 47 H 6.780239 10.858760 14.518135 8.493296 9.731396 48 H 7.108256 9.845614 12.366891 6.148411 8.026468 6 7 8 9 10 6 N 0.000000 7 N 5.130301 0.000000 8 N 6.980041 2.254789 0.000000 9 N 7.612556 10.698092 12.768091 0.000000 10 C 3.203411 2.980918 4.424081 10.334352 0.000000 11 C 2.491434 4.471338 5.864661 10.046185 1.558374 12 C 3.551150 2.430202 3.603351 10.353391 1.548997 13 C 4.652187 3.361856 4.203311 11.780299 1.536037 14 C 3.034526 5.407029 6.926106 10.127927 2.553819 15 C 1.297429 4.929543 6.487643 8.869567 2.546990 16 C 5.509477 4.205440 4.389651 12.885866 2.574302 17 C 5.475765 3.644266 4.509871 12.167627 2.548415 18 C 1.379286 6.027090 7.802571 6.864833 4.411211 19 C 6.842354 5.099629 4.860056 14.184247 3.864217 20 C 6.815277 4.634673 4.967836 13.523855 3.842662 21 C 6.049137 2.199935 1.323611 12.300984 3.533931 22 C 2.314162 6.502320 7.985037 7.766146 4.791671 23 C 7.380649 5.253386 5.111331 14.449687 4.328429 24 C 2.458217 6.738752 8.669666 5.389339 5.516004 25 C 6.440708 1.321883 1.355364 11.802895 4.085029 26 C 3.736031 7.974308 9.821168 4.831788 6.818829 27 C 2.841337 6.461940 8.566368 4.832337 5.546927 28 C 4.873840 8.821040 10.747627 3.509330 7.912094 29 C 4.223936 7.475710 9.609856 3.509783 6.841105 30 C 5.069639 8.599668 10.652163 2.595178 7.922605 31 C 6.470779 9.730659 11.798796 1.159995 9.244091 32 H 3.327949 4.961056 5.978750 10.940137 2.140765 33 H 2.963749 2.720386 4.198921 9.368205 2.164692 34 H 3.990896 3.305022 3.917090 10.997639 2.197735 35 H 2.808391 5.334564 7.110494 9.347169 2.829943 36 H 4.068589 5.512330 6.830483 11.091635 2.771301 37 H 3.275013 6.411615 7.883658 10.194406 3.500353 38 H 3.769404 1.992600 4.082465 9.652727 1.934929 39 H 5.246967 3.539874 4.826326 11.463896 2.713422 40 H 7.577868 5.922477 5.387749 15.027275 4.725764 41 H 7.554757 5.218135 5.569261 13.929847 4.711396 42 H 6.375078 3.227744 2.152828 12.897024 3.924992 43 H 3.356721 7.350440 8.732431 7.730766 5.807826 44 H 7.161925 2.101101 2.150392 12.001571 4.923953 45 H 4.091016 8.430874 10.131168 5.633759 7.126039 46 H 2.472430 5.646908 7.817794 5.649994 4.744290 47 H 5.836503 9.802053 11.669192 3.492066 8.899972 48 H 4.856351 7.560261 9.748651 3.492507 7.154109 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526747 2.528204 0.000000 14 C 1.532141 3.910894 3.075526 0.000000 15 C 1.507526 2.900590 3.870921 2.495300 0.000000 16 C 3.166959 3.088392 1.393893 3.837932 4.492073 17 C 3.567083 3.638461 1.394848 3.628324 4.912654 18 C 3.672788 4.411628 5.890168 4.293271 2.217672 19 C 4.447784 4.387817 2.448943 4.861002 5.831819 20 C 4.744652 4.798001 2.438514 4.689446 6.168605 21 C 4.829778 2.528394 3.456414 6.032860 5.414052 22 C 3.915460 4.551102 6.181998 4.770540 2.436317 23 C 5.075511 5.073308 2.792491 5.193676 6.529375 24 C 4.941023 5.523482 7.021089 5.352726 3.585955 25 C 5.612395 3.475155 4.082744 6.531268 6.171759 26 C 6.160057 6.702962 8.326556 6.588502 4.722507 27 C 5.225895 5.710227 7.008924 5.442168 4.126461 28 C 7.353933 7.816610 9.424308 7.674067 5.972489 29 C 6.587280 6.980596 8.277407 6.710050 5.511155 30 C 7.538319 7.938281 9.403763 7.727705 6.302814 31 C 8.919025 9.261914 10.705498 9.041705 7.719919 32 H 1.093368 2.820441 2.635102 2.149376 2.110274 33 H 2.842352 1.091645 3.462448 4.184180 2.624550 34 H 2.746431 1.088995 2.863234 4.224682 3.072411 35 H 2.167554 4.191489 3.541533 1.090542 2.755610 36 H 2.171109 4.245527 2.704380 1.092563 3.447506 37 H 2.163676 4.706015 4.018086 1.092474 2.726291 38 H 3.224478 2.424250 2.713648 3.780720 3.754849 39 H 3.754695 3.880215 2.130411 3.633871 4.938893 40 H 5.160678 5.067997 3.424296 5.641548 6.474510 41 H 5.625719 5.705998 3.422494 5.392224 7.024281 42 H 4.987975 2.864163 3.752819 6.272096 5.569141 43 H 4.950313 5.421715 7.181563 5.813789 3.495954 44 H 6.467524 4.458264 4.880718 7.254563 7.021151 45 H 6.338568 6.920648 8.607348 6.861698 4.845967 46 H 4.582918 5.063076 6.147847 4.727705 3.726457 47 H 8.289254 8.742328 10.415582 8.629937 6.866061 48 H 7.054449 7.380128 8.513210 7.064606 6.144347 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630572 6.796721 0.000000 19 C 1.383866 2.783045 7.992316 0.000000 20 C 2.756218 1.390718 8.135585 2.424634 0.000000 21 C 3.512292 4.146547 6.839070 4.231714 4.779638 22 C 6.655568 7.280649 1.367525 8.010993 8.550832 23 C 2.364911 2.384075 8.635290 1.385967 1.384972 24 C 7.900570 7.769800 1.475712 9.254087 9.142640 25 C 4.684460 4.172273 7.311661 5.295913 4.835128 26 C 9.124129 9.134331 2.510018 10.489405 10.501578 27 C 8.073770 7.529242 2.484028 9.380233 8.907362 28 C 10.313423 10.123094 3.780480 11.671390 11.503204 29 C 9.392560 8.694780 3.763653 10.680802 10.061247 30 C 10.435025 9.928218 4.269690 11.759742 11.305449 31 C 11.782761 11.147596 5.704851 13.092461 12.514363 32 H 2.751611 3.851145 4.310072 3.981723 4.821372 33 H 4.138240 4.472313 3.619758 5.461276 5.724278 34 H 2.923682 4.160074 4.698850 4.202638 5.157653 35 H 4.564352 3.834110 4.110071 5.586233 4.990230 36 H 3.375656 3.006528 5.356522 4.162630 3.855317 37 H 4.557290 4.631810 4.321657 5.525756 5.585552 38 H 3.997459 2.872336 4.913098 5.045452 4.186695 39 H 3.350802 1.082976 6.587393 3.865986 2.145375 40 H 2.151581 3.865431 8.647434 1.082440 3.409956 41 H 3.839261 2.163306 8.902052 3.399868 1.083115 42 H 3.413543 4.633203 7.090596 4.060059 5.146682 43 H 7.572856 8.317716 2.212361 8.918019 9.575062 44 H 5.568928 4.711299 8.037577 6.063917 5.265350 45 H 9.262034 9.535401 2.740326 10.627923 10.875494 46 H 7.296835 6.558451 2.673270 8.561132 7.928211 47 H 11.252774 11.158096 4.654792 12.618397 12.535923 48 H 9.717903 8.765504 4.630823 10.952295 10.099656 21 22 23 24 25 21 C 0.000000 22 C 6.887864 0.000000 23 C 4.793421 8.844294 0.000000 24 C 7.843035 2.537892 9.783427 0.000000 25 C 2.091290 7.716069 5.337603 8.015765 0.000000 26 C 8.968678 3.031554 11.090660 1.400534 9.218976 27 C 7.911984 3.763496 9.721635 1.400282 7.722910 28 C 9.999151 4.411649 12.189211 2.421701 10.038000 29 C 9.059776 4.946484 10.951987 2.422021 8.678171 30 C 10.041133 5.207928 12.127731 2.794162 9.793724 31 C 11.273138 6.619133 13.399428 4.229345 10.874317 32 H 4.832738 4.221098 4.846610 5.693978 5.970467 33 H 3.238941 3.841579 6.110539 4.617505 3.884540 34 H 2.644524 4.519284 5.146413 5.957422 4.136240 35 H 6.343443 4.880631 5.735282 4.918593 6.513560 36 H 6.019895 5.791774 4.337525 6.413345 6.495720 37 H 6.910568 4.657015 5.955667 5.393430 7.551916 38 H 3.704660 5.656253 5.087342 5.588766 3.184480 39 H 4.595839 7.261604 3.369154 7.389794 4.182811 40 H 4.722249 8.516208 2.161390 9.973723 6.026507 41 H 5.584044 9.420637 2.144255 9.811989 5.308906 42 H 1.080325 6.935628 4.875544 8.213674 3.150649 43 H 7.626880 1.079885 9.814545 2.942676 8.520653 44 H 3.135549 8.553151 5.900919 8.605825 1.080411 45 H 9.184318 2.744542 11.344312 2.162203 9.659385 46 H 7.222237 4.025532 8.807367 2.146585 6.914012 47 H 10.899268 5.074793 13.184726 3.404353 11.000523 48 H 9.327186 5.884779 11.093246 3.404991 8.707651 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407841 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803833 6.149350 8.073744 7.527818 8.391051 33 H 5.757592 4.828471 6.832256 6.067068 6.965629 34 H 7.023554 6.362728 8.230838 7.672821 8.517529 35 H 6.212424 4.762280 7.163787 5.942851 7.048829 36 H 7.669839 6.423056 8.738906 7.661740 8.736544 37 H 6.492507 5.654615 7.606945 6.901244 7.786379 38 H 6.948229 5.177944 7.789920 6.254301 7.489548 39 H 8.782831 6.971220 9.663841 8.044093 9.336616 40 H 11.151025 10.207438 12.381742 11.535264 12.558792 41 H 11.193734 9.449271 12.122601 10.524533 11.819436 42 H 9.270984 8.448629 10.383641 9.654033 10.558318 43 H 2.929444 4.299347 4.257876 5.300044 5.282879 44 H 9.812790 8.162430 10.524536 8.998591 10.153391 45 H 1.084260 3.402124 2.131745 3.872911 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280020 3.311365 0.000000 34 H 9.881838 2.593477 1.778241 0.000000 35 H 8.298173 3.058453 4.283879 4.731157 0.000000 36 H 10.024244 2.492571 4.743948 4.530549 1.775879 37 H 9.105273 2.474347 4.898136 4.856641 1.774418 38 H 8.656566 4.034876 2.572727 3.479122 3.481585 39 H 10.487024 4.307085 4.508505 4.617222 3.520248 40 H 13.918224 4.511747 6.141407 4.678045 6.461726 41 H 12.964791 5.797384 6.571415 6.157457 5.546209 42 H 11.838561 4.756473 3.632027 2.540594 6.742344 43 H 6.622792 5.156422 4.671928 5.293525 5.938734 44 H 11.138814 6.907504 4.774814 5.187906 7.120414 45 H 4.583627 6.828201 6.012186 7.076392 6.644704 46 H 4.597344 5.589867 4.283539 5.827796 3.960697 47 H 2.675815 8.947576 7.746786 9.088828 8.163868 48 H 2.675812 8.059994 6.517864 8.175906 6.188146 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815739 0.000000 39 H 3.152710 4.691597 2.393504 0.000000 40 H 4.970407 6.179285 6.022931 4.948349 0.000000 41 H 4.520336 6.286959 4.733629 2.493934 4.298068 42 H 6.245965 7.042947 4.522045 5.253981 4.318970 43 H 6.830351 5.623626 6.644738 8.319429 9.355960 44 H 7.183442 8.308050 3.708321 4.557387 6.825436 45 H 7.949750 6.655190 7.500136 9.294543 11.201775 46 H 5.631580 5.100173 4.219422 5.944373 9.440643 47 H 9.706832 8.492906 8.836168 10.724675 13.291489 48 H 7.932156 7.348946 6.309734 8.009362 11.864042 41 42 43 44 45 41 H 0.000000 42 H 6.041812 0.000000 43 H 10.463839 7.606678 0.000000 44 H 5.539475 4.166573 9.360720 0.000000 45 H 11.637246 9.364724 2.295225 10.334928 0.000000 46 H 8.426147 7.828133 4.765996 7.323451 4.294927 47 H 13.175616 11.237156 4.714634 11.497316 2.454823 48 H 10.460102 10.015012 6.315978 8.904866 4.956939 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833781 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9231933169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8810766412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3061 377. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000664 -0.000003423 -0.000002120 2 9 0.000000474 -0.000002287 -0.000000398 3 9 -0.000000237 0.000001973 0.000000499 4 8 -0.000000038 0.000001444 0.000000752 5 7 0.000000670 -0.000000752 0.000003422 6 7 0.000000051 -0.000000133 -0.000001807 7 7 -0.000000332 0.000000786 0.000004479 8 7 0.000000383 -0.000000359 0.000005839 9 7 -0.000000136 0.000001964 -0.000000607 10 6 -0.000000027 0.000000253 -0.000000119 11 6 -0.000000034 -0.000000358 -0.000001768 12 6 0.000000264 -0.000001351 0.000001742 13 6 -0.000000066 0.000000572 0.000000519 14 6 -0.000000259 0.000001296 -0.000002951 15 6 0.000000155 -0.000001415 -0.000001997 16 6 -0.000000105 -0.000000558 -0.000000207 17 6 -0.000000443 0.000002279 0.000000501 18 6 0.000000325 -0.000001721 -0.000001846 19 6 0.000000191 -0.000000180 0.000000141 20 6 -0.000000501 0.000002905 0.000000681 21 6 0.000000032 -0.000002049 0.000004023 22 6 0.000000370 -0.000003195 -0.000002211 23 6 -0.000000441 0.000001612 0.000000314 24 6 0.000000010 -0.000000702 -0.000001583 25 6 0.000000021 0.000000544 0.000005030 26 6 0.000000180 -0.000001878 -0.000001942 27 6 -0.000000136 0.000000830 -0.000000637 28 6 0.000000420 -0.000000986 -0.000001900 29 6 -0.000000337 0.000001724 -0.000000742 30 6 -0.000000132 0.000000515 -0.000000846 31 6 -0.000000543 0.000001296 -0.000000759 32 1 0.000000105 -0.000001332 -0.000002210 33 1 0.000000294 -0.000001528 0.000001620 34 1 0.000000528 -0.000002591 0.000001115 35 1 -0.000000418 0.000002167 -0.000002788 36 1 -0.000000368 0.000001762 -0.000003040 37 1 -0.000000214 0.000000706 -0.000004405 38 1 -0.000000313 0.000001761 0.000001933 39 1 -0.000000668 0.000003343 0.000000772 40 1 0.000000162 -0.000001150 -0.000000210 41 1 -0.000000687 0.000004202 0.000000946 42 1 0.000000669 -0.000002955 0.000003760 43 1 0.000000673 -0.000004358 -0.000002289 44 1 -0.000000130 0.000001675 0.000006590 45 1 0.000000500 -0.000003081 -0.000002699 46 1 -0.000000313 0.000001682 -0.000000463 47 1 0.000000241 -0.000001862 -0.000002189 48 1 -0.000000504 0.000002914 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006590 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000094 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -2.61D-10 DEPred=-3.41D-11 R= 7.64D+00 Trust test= 7.64D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.46786695D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987522D-03 Quartic linear search produced a step of -0.04462. Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64663 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20546 0.00000 -0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11085 A59 2.25128 0.00000 -0.00000 0.00000 0.00000 2.25128 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 0.00000 -0.00001 -0.00001 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 0.00000 0.00000 3.12250 D5 -2.84318 -0.00000 0.00000 -0.00000 -0.00000 -2.84319 D6 -0.75743 -0.00000 -0.00000 -0.00000 -0.00000 -0.75743 D7 1.35575 0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 -0.00000 0.00000 0.00000 3.03745 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02794 D11 1.05842 -0.00000 -0.00000 -0.00000 -0.00000 1.05842 D12 3.12155 -0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97339 -0.00000 -0.00000 -0.00000 -0.00000 1.97339 D14 -2.22343 -0.00000 -0.00000 -0.00000 -0.00000 -2.22344 D15 -0.16031 -0.00000 -0.00000 -0.00000 -0.00000 -0.16031 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02903 D19 0.11910 0.00000 0.00000 -0.00000 -0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00001 0.00001 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13553 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 -0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 -0.00000 -0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99200 0.00000 -0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06358 -0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99929 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16520 0.00000 0.00000 0.00001 0.00001 2.16520 D54 1.11856 0.00000 -0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 -0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 0.00000 1.02059 D60 -3.12414 -0.00000 -0.00000 0.00000 0.00000 -3.12414 D61 1.05666 -0.00000 -0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 0.00000 0.00000 -1.03102 D63 1.92997 0.00000 0.00000 0.00000 0.00000 1.92998 D64 -1.22229 0.00000 0.00000 0.00000 0.00000 -1.22229 D65 -2.17098 0.00000 0.00000 0.00000 0.00000 -2.17098 D66 0.95994 0.00000 0.00000 -0.00000 -0.00000 0.95994 D67 -0.10477 0.00000 0.00000 0.00000 0.00000 -0.10477 D68 3.02615 0.00000 0.00000 -0.00000 -0.00000 3.02614 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12335 0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92637 0.00000 0.00000 -0.00001 -0.00001 -2.92638 D90 0.21685 0.00000 0.00000 -0.00001 -0.00001 0.21684 D91 0.22988 0.00000 0.00000 -0.00001 -0.00001 0.22987 D92 -2.91008 0.00000 0.00000 -0.00001 -0.00001 -2.91009 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11920 D105 3.13283 0.00000 -0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 -0.00000 0.00000 0.00000 -0.00620 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 0.00000 0.00000 3.12349 D112 -0.01140 -0.00000 -0.00000 0.00000 0.00000 -0.01140 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.574198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701238 2.596196 2 9 0 -3.549689 -0.999990 1.766477 3 9 0 -6.991846 -0.956909 -1.399046 4 8 0 -0.814834 0.236558 -1.265596 5 7 0 -2.119271 2.019136 0.700721 6 7 0 1.555794 -1.052656 0.249851 7 7 0 -1.849001 2.725782 -0.421541 8 7 0 -3.658852 3.572149 0.623531 9 7 0 8.633227 0.990163 -1.670525 10 6 0 -1.514165 -0.222338 -0.134555 11 6 0 -0.878703 -1.580813 0.288839 12 6 0 -1.367256 0.817531 1.004078 13 6 0 -2.998766 -0.433021 -0.467697 14 6 0 -0.818944 -2.561820 -0.886537 15 6 0 0.489519 -1.408345 0.897821 16 6 0 -3.943043 -0.806181 0.487305 17 6 0 -3.470914 -0.247411 -1.767014 18 6 0 2.659052 -0.984236 1.074818 19 6 0 -5.286131 -0.988514 0.208105 20 6 0 -4.810066 -0.419729 -2.100292 21 6 0 -3.203874 2.529755 1.300553 22 6 0 2.417615 -1.300326 2.383222 23 6 0 -5.695385 -0.787377 -1.100696 24 6 0 3.954110 -0.573984 0.498412 25 6 0 -2.799341 3.644601 -0.421937 26 6 0 5.152284 -0.726513 1.207361 27 6 0 3.990572 -0.017114 -0.785860 28 6 0 6.357725 -0.323855 0.655596 29 6 0 5.190614 0.387047 -1.349199 30 6 0 6.379809 0.236045 -0.627277 31 6 0 7.626017 0.652820 -1.204354 32 1 0 -1.530176 -1.997610 1.061701 33 1 0 -0.313116 1.081640 1.107627 34 1 0 -1.735308 0.429375 1.952646 35 1 0 -0.160340 -2.178837 -1.666823 36 1 0 -1.815104 -2.714627 -1.308450 37 1 0 -0.436373 -3.527030 -0.546670 38 1 0 -1.012769 1.183354 -1.366050 39 1 0 -2.758118 0.033481 -2.532429 40 1 0 -5.983029 -1.275050 0.985219 41 1 0 -5.163964 -0.273209 -3.113419 42 1 0 -3.613230 2.120634 2.212775 43 1 0 3.102530 -1.307153 3.218085 44 1 0 -2.866961 4.390572 -1.200552 45 1 0 5.152778 -1.174057 2.194946 46 1 0 3.064303 0.096993 -1.336216 47 1 0 7.280715 -0.446746 1.210538 48 1 0 5.210289 0.819870 -2.342916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599860 4.266374 6.292667 0.000000 5 N 5.073727 3.506715 6.083408 2.957286 0.000000 6 N 2.560113 5.326245 8.705756 3.094920 4.810955 7 N 5.960612 4.643397 6.400515 2.824565 1.353465 8 N 7.159236 4.714096 5.975955 4.773197 2.188177 9 N 9.348030 12.813943 15.748261 9.486714 11.058834 10 C 3.851050 2.891716 5.669527 1.406735 2.467396 11 C 2.834481 3.107240 6.372499 2.392317 3.829920 12 C 3.663050 2.940689 6.368646 2.407097 1.449622 13 C 5.014807 2.369916 4.133590 2.419615 2.855133 14 C 3.920873 4.115186 6.398682 2.823938 5.019501 15 C 1.745042 4.151689 7.839019 3.014534 4.311874 16 C 5.234251 1.352246 3.588348 3.734389 3.369585 17 C 6.251322 3.613604 3.610506 2.745980 3.613017 18 C 2.534342 6.247168 9.962961 4.362999 5.656197 19 C 6.542592 2.333214 2.343800 4.864678 4.395183 20 C 7.400047 4.108181 2.353821 4.133922 4.586296 21 C 5.942875 3.577118 5.813208 4.189437 1.340483 22 C 1.715557 6.006604 10.146992 5.111224 5.867961 23 C 7.497708 3.587463 1.341106 4.989530 4.889807 24 C 3.981611 7.622104 11.115797 5.148934 6.606902 25 C 7.097809 5.188873 6.301249 4.032963 2.089257 26 C 4.705624 8.724203 12.422815 6.530660 7.789145 27 C 4.968946 8.020972 11.039598 4.835951 6.609570 28 C 6.079612 9.992400 13.521589 7.446519 8.794947 29 C 6.287205 9.382121 12.256469 6.007915 7.765327 30 C 6.759438 10.288478 13.446931 7.222904 8.785064 31 C 8.190473 11.681353 14.707517 8.451330 10.023311 32 H 2.775273 2.360167 6.080147 3.304471 4.075731 33 H 3.334475 3.904187 7.419200 2.568671 2.075251 34 H 3.346083 2.317266 6.386456 3.352839 2.059632 35 H 4.387981 4.966378 6.945092 2.534459 5.202466 36 H 4.787581 3.924785 5.467764 3.116387 5.151484 37 H 3.827548 4.629181 7.092693 3.850283 5.928582 38 H 5.212904 4.584286 6.350683 0.972467 2.488860 39 H 6.458468 4.491685 4.493315 2.328618 3.847624 40 H 6.949004 2.570441 2.608380 5.836212 5.085394 41 H 8.352867 5.191095 2.597629 4.752814 5.391907 42 H 5.822968 3.153017 5.825081 4.845598 2.128032 43 H 2.452439 6.815683 11.105720 6.150787 6.683451 44 H 8.043855 6.190924 6.756451 4.633712 3.130110 45 H 4.439280 8.714747 12.667116 7.041135 8.081577 46 H 4.898215 7.387486 10.111419 3.882289 5.891789 47 H 6.780239 10.858766 14.518134 8.493295 9.731404 48 H 7.108256 9.845619 12.366889 6.148413 8.026482 6 7 8 9 10 6 N 0.000000 7 N 5.130301 0.000000 8 N 6.980042 2.254789 0.000000 9 N 7.612556 10.698104 12.768107 0.000000 10 C 3.203411 2.980921 4.424083 10.334356 0.000000 11 C 2.491434 4.471340 5.864663 10.046185 1.558374 12 C 3.551152 2.430203 3.603352 10.353404 1.548998 13 C 4.652186 3.361864 4.203318 11.780301 1.536038 14 C 3.034524 5.407030 6.926107 10.127920 2.553818 15 C 1.297429 4.929543 6.487645 8.869567 2.546991 16 C 5.509478 4.205446 4.389658 12.885870 2.574302 17 C 5.475760 3.644280 4.509886 12.167626 2.548415 18 C 1.379286 6.027094 7.802577 6.864833 4.411214 19 C 6.842353 5.099639 4.860069 14.184250 3.864217 20 C 6.815272 4.634690 4.967857 13.523854 3.842662 21 C 6.049139 2.199935 1.323611 12.301001 3.533931 22 C 2.314162 6.502326 7.985047 7.766146 4.791675 23 C 7.380646 5.253400 5.111350 14.449687 4.328429 24 C 2.458217 6.738758 8.669674 5.389339 5.516006 25 C 6.440708 1.321883 1.355364 11.802908 4.085032 26 C 3.736032 7.974312 9.821174 4.831788 6.818831 27 C 2.841335 6.461951 8.566380 4.832338 5.546930 28 C 4.873840 8.821046 10.747636 3.509329 7.912097 29 C 4.223934 7.475721 9.609869 3.509784 6.841109 30 C 5.069638 8.599676 10.652175 2.595178 7.922608 31 C 6.470778 9.730669 11.798810 1.159995 9.244095 32 H 3.327950 4.961057 5.978752 10.940137 2.140765 33 H 2.963751 2.720386 4.198921 9.368220 2.164692 34 H 3.990900 3.305023 3.917090 10.997653 2.197735 35 H 2.808387 5.334566 7.110496 9.347160 2.829943 36 H 4.068587 5.512332 6.830484 11.091627 2.771299 37 H 3.275012 6.411617 7.883659 10.194397 3.500352 38 H 3.769402 1.992603 4.082467 9.652734 1.934928 39 H 5.246962 3.539891 4.826342 11.463894 2.713423 40 H 7.577868 5.922485 5.387760 15.027279 4.725764 41 H 7.554751 5.218155 5.569285 13.929843 4.711396 42 H 6.375080 3.227743 2.152829 12.897042 3.924990 43 H 3.356721 7.350449 8.732444 7.730768 5.807830 44 H 7.161924 2.101101 2.150392 12.001582 4.923956 45 H 4.091018 8.430875 10.131172 5.633758 7.126042 46 H 2.472427 5.646921 7.817808 5.649994 4.744294 47 H 5.836503 9.802057 11.669200 3.492065 8.899974 48 H 4.856349 7.560275 9.748667 3.492509 7.154113 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910893 3.075522 0.000000 15 C 1.507526 2.900591 3.870921 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837930 4.492074 17 C 3.567078 3.638465 1.394848 3.628315 4.912651 18 C 3.672788 4.411635 5.890169 4.293267 2.217672 19 C 4.447782 4.387819 2.448943 4.860997 5.831818 20 C 4.744647 4.798006 2.438515 4.689436 6.168602 21 C 4.829778 2.528394 3.456417 6.032859 5.414054 22 C 3.915460 4.551111 6.182001 4.770535 2.436316 23 C 5.075507 5.073313 2.792492 5.193668 6.529373 24 C 4.941022 5.523490 7.021091 5.352721 3.585955 25 C 5.612397 3.475156 4.082752 6.531270 6.171760 26 C 6.160057 6.702969 8.326557 6.588499 4.722508 27 C 5.225894 5.710239 7.008926 5.442161 4.126460 28 C 7.353933 7.816619 9.424310 7.674063 5.972489 29 C 6.587279 6.980608 8.277409 6.710042 5.511154 30 C 7.538318 7.938291 9.403764 7.727698 6.302814 31 C 8.919024 9.261925 10.705499 9.041697 7.719918 32 H 1.093368 2.820440 2.635100 2.149375 2.110275 33 H 2.842351 1.091645 3.462450 4.184179 2.624550 34 H 2.746431 1.088995 2.863234 4.224681 3.072414 35 H 2.167554 4.191489 3.541531 1.090542 2.755608 36 H 2.171109 4.245526 2.704375 1.092563 3.447505 37 H 2.163675 4.706015 4.018082 1.092474 2.726290 38 H 3.224476 2.424251 2.713649 3.780718 3.754848 39 H 3.754690 3.880220 2.130412 3.633861 4.938889 40 H 5.160677 5.067999 3.424297 5.641544 6.474511 41 H 5.625713 5.706004 3.422495 5.392211 7.024276 42 H 4.987973 2.864162 3.752818 6.272092 5.569142 43 H 4.950312 5.421725 7.181567 5.813783 3.495954 44 H 6.467526 4.458265 4.880727 7.254567 7.021151 45 H 6.338569 6.920653 8.607350 6.861697 4.845968 46 H 4.582916 5.063088 6.147848 4.727696 3.726455 47 H 8.289254 8.742336 10.415584 8.629933 6.866062 48 H 7.054448 7.380141 8.513211 7.064597 6.144346 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630576 6.796720 0.000000 19 C 1.383866 2.783045 7.992318 0.000000 20 C 2.756217 1.390718 8.135583 2.424634 0.000000 21 C 3.512294 4.146556 6.839079 4.231720 4.779650 22 C 6.655573 7.280650 1.367525 8.010997 8.550832 23 C 2.364911 2.384075 8.635290 1.385967 1.384972 24 C 7.900573 7.769799 1.475712 9.254089 9.142638 25 C 4.684467 4.172290 7.311666 5.295926 4.835149 26 C 9.124132 9.134330 2.510018 10.489407 10.501576 27 C 8.073774 7.529241 2.484028 9.380234 8.907359 28 C 10.313427 10.123093 3.780480 11.671392 11.503202 29 C 9.392563 8.694778 3.763653 10.680803 10.061244 30 C 10.435028 9.928216 4.269690 11.759744 11.305446 31 C 11.782764 11.147595 5.704850 13.092463 12.514360 32 H 2.751611 3.851141 4.310073 3.981721 4.821368 33 H 4.138241 4.472318 3.619765 5.461278 5.724283 34 H 2.923682 4.160077 4.698859 4.202639 5.157656 35 H 4.564351 3.834103 4.110065 5.586229 4.990221 36 H 3.375652 3.006516 5.356518 4.162623 3.855303 37 H 4.557286 4.631800 4.321652 5.525749 5.585539 38 H 3.997459 2.872340 4.913100 5.045453 4.186699 39 H 3.350802 1.082976 6.587390 3.865986 2.145374 40 H 2.151581 3.865431 8.647437 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413542 4.633207 7.090605 4.060062 5.146689 43 H 7.572862 8.317718 2.212361 8.918024 9.575063 44 H 5.568937 4.711319 8.037580 6.063932 5.265376 45 H 9.262037 9.535400 2.740326 10.627925 10.875493 46 H 7.296838 6.558449 2.673269 8.561133 7.928209 47 H 11.252778 11.158095 4.654792 12.618400 12.535921 48 H 9.717905 8.765502 4.630823 10.952296 10.099653 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793432 8.844296 0.000000 24 C 7.843045 2.537892 9.783426 0.000000 25 C 2.091291 7.716077 5.337623 8.015772 0.000000 26 C 8.968687 3.031554 11.090660 1.400534 9.218980 27 C 7.911998 3.763496 9.721634 1.400282 7.722921 28 C 9.999162 4.411649 12.189211 2.421701 10.038007 29 C 9.059791 4.946485 10.951986 2.422021 8.678183 30 C 10.041147 5.207929 12.127730 2.794162 9.793734 31 C 11.273153 6.619133 13.399427 4.229345 10.874328 32 H 4.832738 4.221099 4.846606 5.693979 5.970470 33 H 3.238942 3.841587 6.110543 4.617515 3.884540 34 H 2.644525 4.519295 5.146415 5.957432 4.136241 35 H 6.343443 4.880625 5.735275 4.918587 6.513563 36 H 6.019894 5.791770 4.337514 6.413340 6.495722 37 H 6.910567 4.657008 5.955656 5.393424 7.551918 38 H 3.704661 5.656257 5.087345 5.588769 3.184482 39 H 4.595849 7.261603 3.369154 7.389791 4.182829 40 H 4.722254 8.516213 2.161390 9.973726 6.026518 41 H 5.584058 9.420635 2.144255 9.811985 5.308932 42 H 1.080325 6.935640 4.875550 8.213685 3.150650 43 H 7.626895 1.079885 9.814548 2.942677 8.520664 44 H 3.135550 8.553157 5.900942 8.605829 1.080411 45 H 9.184324 2.744542 11.344312 2.162203 9.659386 46 H 7.222252 4.025533 8.807366 2.146585 6.914026 47 H 10.899279 5.074793 13.184726 3.404353 11.000529 48 H 9.327203 5.884780 11.093244 3.404991 8.707666 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803835 6.149350 8.073745 7.527818 8.391050 33 H 5.757599 4.828486 6.832266 6.067083 6.965642 34 H 7.023564 6.362741 8.230849 7.672833 8.517542 35 H 6.212419 4.762270 7.163781 5.942841 7.048820 36 H 7.669836 6.423048 8.738901 7.661731 8.736536 37 H 6.492504 5.654605 7.606940 6.901234 7.786371 38 H 6.948231 5.177950 7.789924 6.254307 7.489553 39 H 8.782829 6.971218 9.663839 8.044090 9.336614 40 H 11.151028 10.207440 12.381746 11.535267 12.558795 41 H 11.193730 9.449266 12.122596 10.524528 11.819431 42 H 9.270994 8.448643 10.383654 9.654048 10.558333 43 H 2.929444 4.299348 4.257877 5.300046 5.282881 44 H 9.812792 8.162439 10.524540 8.998601 10.153398 45 H 1.084260 3.402124 2.131745 3.872911 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280034 3.311363 0.000000 34 H 9.881851 2.593476 1.778241 0.000000 35 H 8.298163 3.058453 4.283879 4.731158 0.000000 36 H 10.024235 2.492571 4.743947 4.530547 1.775879 37 H 9.105263 2.474346 4.898135 4.856640 1.774418 38 H 8.656572 4.034875 2.572730 3.479123 3.481584 39 H 10.487022 4.307081 4.508512 4.617225 3.520239 40 H 13.918227 4.511745 6.141408 4.678046 6.461724 41 H 12.964785 5.797379 6.571421 6.157460 5.546198 42 H 11.838577 4.756471 3.632026 2.540593 6.742342 43 H 6.622793 5.156422 4.671938 5.293538 5.938728 44 H 11.138823 6.907507 4.774814 5.187907 7.120418 45 H 4.583626 6.828203 6.012190 7.076400 6.644702 46 H 4.597343 5.589866 4.283556 5.827809 3.960685 47 H 2.675814 8.947577 7.746794 9.088839 8.163863 48 H 2.675812 8.059993 6.517881 8.175920 6.188134 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980114 4.815738 0.000000 39 H 3.152697 4.691586 2.393510 0.000000 40 H 4.970402 6.179279 6.022931 4.948348 0.000000 41 H 4.520320 6.286944 4.733634 2.493933 4.298068 42 H 6.245961 7.042944 4.522044 5.253987 4.318971 43 H 6.830346 5.623618 6.644743 8.319430 9.355967 44 H 7.183446 8.308053 3.708324 4.557410 6.825449 45 H 7.949750 6.655190 7.500137 9.294542 11.201779 46 H 5.631570 5.100162 4.219430 5.944371 9.440645 47 H 9.706828 8.492902 8.836171 10.724673 13.291493 48 H 7.932146 7.348934 6.309742 8.009359 11.864044 41 42 43 44 45 41 H 0.000000 42 H 6.041821 0.000000 43 H 10.463838 7.606695 0.000000 44 H 5.539507 4.166574 9.360729 0.000000 45 H 11.637243 9.364732 2.295222 10.334927 0.000000 46 H 8.426142 7.828148 4.765999 7.323463 4.294927 47 H 13.175612 11.237168 4.714634 11.497318 2.454823 48 H 10.460096 10.015028 6.315981 8.904879 4.956939 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9224007514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8802841054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000003540 -0.000002397 2 9 0.000000399 -0.000002267 -0.000000359 3 9 -0.000000325 0.000002042 0.000000488 4 8 -0.000000295 0.000001713 0.000000645 5 7 0.000000260 -0.000000815 0.000003299 6 7 -0.000000048 -0.000000568 -0.000001583 7 7 0.000000128 0.000000588 0.000004085 8 7 0.000000274 -0.000000854 0.000005774 9 7 -0.000000362 0.000001962 -0.000000570 10 6 -0.000000060 0.000000114 0.000000165 11 6 0.000000041 -0.000000296 -0.000001714 12 6 0.000000211 -0.000001426 0.000001459 13 6 -0.000000136 0.000000756 0.000000204 14 6 -0.000000245 0.000001077 -0.000003107 15 6 0.000000285 -0.000001325 -0.000001876 16 6 0.000000077 -0.000000565 -0.000000036 17 6 -0.000000386 0.000002350 0.000000615 18 6 0.000000193 -0.000001613 -0.000001890 19 6 0.000000044 -0.000000166 0.000000036 20 6 -0.000000514 0.000002887 0.000000698 21 6 0.000000248 -0.000001573 0.000004108 22 6 0.000000474 -0.000003054 -0.000002006 23 6 -0.000000286 0.000001552 0.000000358 24 6 0.000000152 -0.000000755 -0.000001507 25 6 -0.000000027 0.000000480 0.000005630 26 6 0.000000372 -0.000001954 -0.000002100 27 6 -0.000000201 0.000001106 -0.000000838 28 6 0.000000099 -0.000001035 -0.000001823 29 6 -0.000000190 0.000001589 -0.000000509 30 6 -0.000000074 0.000000661 -0.000001100 31 6 -0.000000358 0.000001263 -0.000000717 32 1 0.000000209 -0.000001331 -0.000002148 33 1 0.000000298 -0.000001500 0.000001566 34 1 0.000000501 -0.000002541 0.000001101 35 1 -0.000000462 0.000002160 -0.000002696 36 1 -0.000000366 0.000001726 -0.000003034 37 1 -0.000000210 0.000000700 -0.000004439 38 1 -0.000000259 0.000001856 0.000001885 39 1 -0.000000564 0.000003401 0.000000799 40 1 0.000000196 -0.000001162 -0.000000185 41 1 -0.000000720 0.000004236 0.000000949 42 1 0.000000597 -0.000002818 0.000003750 43 1 0.000000718 -0.000004309 -0.000002301 44 1 -0.000000154 0.000001624 0.000006564 45 1 0.000000483 -0.000003075 -0.000002638 46 1 -0.000000312 0.000001618 -0.000000463 47 1 0.000000270 -0.000001828 -0.000002147 48 1 -0.000000520 0.000002909 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000051 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 1.64D-11 DEPred=-1.57D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.75951676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64663 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11085 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00001 0.00001 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 -0.00001 -0.00001 3.12249 D5 -2.84319 0.00000 0.00000 -0.00000 -0.00000 -2.84319 D6 -0.75743 0.00000 0.00000 -0.00000 -0.00000 -0.75744 D7 1.35575 -0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03745 -0.00000 0.00000 -0.00001 -0.00001 3.03744 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05842 -0.00000 0.00000 -0.00000 -0.00000 1.05842 D12 3.12154 0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97339 0.00000 0.00000 -0.00001 -0.00001 1.97338 D14 -2.22344 -0.00000 0.00000 -0.00001 -0.00001 -2.22345 D15 -0.16031 -0.00000 0.00000 -0.00001 -0.00001 -0.16032 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00001 0.00001 -3.02902 D19 0.11910 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00001 -0.00001 -3.13798 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12642 0.00000 0.00000 0.00001 0.00001 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13553 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 0.00000 0.00000 0.00000 0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 -0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06358 0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99929 -0.00000 0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96994 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16520 -0.00000 0.00000 0.00000 0.00000 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92998 -0.00000 0.00000 0.00000 0.00000 1.92998 D64 -1.22229 0.00000 0.00000 0.00001 0.00001 -1.22228 D65 -2.17098 0.00000 0.00000 0.00001 0.00001 -2.17097 D66 0.95994 0.00000 0.00000 0.00002 0.00002 0.95996 D67 -0.10477 0.00000 0.00000 0.00001 0.00001 -0.10476 D68 3.02614 0.00000 0.00000 0.00002 0.00002 3.02616 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92638 0.00000 0.00000 0.00006 0.00006 -2.92632 D90 0.21684 0.00000 0.00000 0.00006 0.00006 0.21690 D91 0.22987 0.00000 0.00000 0.00007 0.00007 0.22994 D92 -2.91009 0.00000 0.00000 0.00007 0.00007 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 -0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D112 -0.01140 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 0.00000 0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.270700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763209 -1.701250 2.596198 2 9 0 -3.549681 -0.999970 1.766485 3 9 0 -6.991855 -0.956881 -1.399019 4 8 0 -0.814829 0.236526 -1.265610 5 7 0 -2.119245 2.019131 0.700698 6 7 0 1.555789 -1.052673 0.249851 7 7 0 -1.848977 2.725766 -0.421572 8 7 0 -3.658822 3.572148 0.623499 9 7 0 8.633208 0.990221 -1.670501 10 6 0 -1.514159 -0.222354 -0.134563 11 6 0 -0.878707 -1.580830 0.288842 12 6 0 -1.367236 0.817524 1.004060 13 6 0 -2.998764 -0.433027 -0.467696 14 6 0 -0.818957 -2.561849 -0.886524 15 6 0 0.489516 -1.408365 0.897822 16 6 0 -3.943040 -0.806169 0.487314 17 6 0 -3.470917 -0.247424 -1.767013 18 6 0 2.659046 -0.984246 1.074819 19 6 0 -5.286131 -0.988491 0.208122 20 6 0 -4.810072 -0.419731 -2.100282 21 6 0 -3.203845 2.529759 1.300528 22 6 0 2.417609 -1.300329 2.383224 23 6 0 -5.695390 -0.787361 -1.100679 24 6 0 3.954101 -0.573982 0.498416 25 6 0 -2.799316 3.644586 -0.421974 26 6 0 5.152283 -0.726568 1.207339 27 6 0 3.990551 -0.017044 -0.785827 28 6 0 6.357721 -0.323894 0.655579 29 6 0 5.190591 0.387131 -1.349161 30 6 0 6.379795 0.236075 -0.627264 31 6 0 7.625999 0.652865 -1.204336 32 1 0 -1.530183 -1.997614 1.061709 33 1 0 -0.313093 1.081626 1.107599 34 1 0 -1.735284 0.429378 1.952635 35 1 0 -0.160351 -2.178878 -1.666815 36 1 0 -1.815118 -2.714653 -1.308435 37 1 0 -0.436391 -3.527057 -0.546648 38 1 0 -1.012758 1.183322 -1.366074 39 1 0 -2.758123 0.033455 -2.532434 40 1 0 -5.983029 -1.275013 0.985242 41 1 0 -5.163974 -0.273216 -3.113408 42 1 0 -3.613198 2.120647 2.212756 43 1 0 3.102524 -1.307143 3.218089 44 1 0 -2.866936 4.390550 -1.200596 45 1 0 5.152785 -1.174168 2.194898 46 1 0 3.064276 0.097104 -1.336163 47 1 0 7.280719 -0.446828 1.210500 48 1 0 5.210258 0.820008 -2.342856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755390 4.676627 0.000000 4 O 4.599863 4.266373 6.292668 0.000000 5 N 5.073726 3.506710 6.083403 2.957287 0.000000 6 N 2.560113 5.326235 8.705755 3.094913 4.810937 7 N 5.960614 4.643392 6.400507 2.824567 1.353465 8 N 7.159233 4.714084 5.975935 4.773196 2.188177 9 N 9.348027 12.813918 15.748254 9.486695 11.058774 10 C 3.851051 2.891715 5.669526 1.406735 2.467396 11 C 2.834481 3.107238 6.372500 2.392318 3.829919 12 C 3.663048 2.940687 6.368645 2.407097 1.449622 13 C 5.014805 2.369915 4.133590 2.419616 2.855132 14 C 3.920871 4.115189 6.398691 2.823938 5.019502 15 C 1.745041 4.151683 7.839019 3.014535 4.311869 16 C 5.234247 1.352246 3.588348 3.734389 3.369582 17 C 6.251322 3.613604 3.610506 2.745982 3.613017 18 C 2.534341 6.247154 9.962957 4.362992 5.656173 19 C 6.542587 2.333214 2.343799 4.864679 4.395178 20 C 7.400046 4.108181 2.353821 4.133923 4.586294 21 C 5.942871 3.577108 5.813194 4.189437 1.340483 22 C 1.715557 6.006591 10.146987 5.111220 5.867943 23 C 7.497705 3.587464 1.341106 4.989531 4.889803 24 C 3.981610 7.622087 11.115792 5.148923 6.606866 25 C 7.097810 5.188863 6.301231 4.032962 2.089257 26 C 4.705625 8.724194 12.422811 6.530655 7.789137 27 C 4.968942 8.020944 11.039590 4.835925 6.609491 28 C 6.079612 9.992388 13.521584 7.446510 8.794928 29 C 6.287202 9.382092 12.256461 6.007889 7.765246 30 C 6.759436 10.288456 13.446924 7.222887 8.785012 31 C 8.190471 11.681330 14.707510 8.451312 10.023254 32 H 2.775272 2.360164 6.080145 3.304471 4.075729 33 H 3.334479 3.904186 7.419198 2.568668 2.075251 34 H 3.346075 2.317266 6.386457 3.352839 2.059632 35 H 4.387980 4.966380 6.945102 2.534459 5.202467 36 H 4.787578 3.924790 5.467776 3.116388 5.151487 37 H 3.827544 4.629182 7.092704 3.850284 5.928581 38 H 5.212908 4.584284 6.350681 0.972467 2.488862 39 H 6.458470 4.491685 4.493315 2.328620 3.847625 40 H 6.948998 2.570442 2.608379 5.836213 5.085389 41 H 8.352867 5.191095 2.597629 4.752816 5.391905 42 H 5.822960 3.153005 5.825068 4.845597 2.128032 43 H 2.452440 6.815668 11.105713 6.150782 6.683429 44 H 8.043856 6.190914 6.756430 4.633712 3.130110 45 H 4.439283 8.714746 12.667112 7.041136 8.081597 46 H 4.898208 7.387450 10.111409 3.882250 5.891678 47 H 6.780241 10.858759 14.518130 8.493291 9.731401 48 H 7.108251 9.845584 12.366880 6.148380 8.026377 6 7 8 9 10 6 N 0.000000 7 N 5.130287 0.000000 8 N 6.980025 2.254789 0.000000 9 N 7.612557 10.698044 12.768037 0.000000 10 C 3.203403 2.980920 4.424079 10.334336 0.000000 11 C 2.491434 4.471339 5.864658 10.046186 1.558373 12 C 3.551133 2.430203 3.603352 10.353356 1.548998 13 C 4.652181 3.361861 4.203309 11.780286 1.536037 14 C 3.034531 5.407032 6.926105 10.127943 2.553819 15 C 1.297429 4.929542 6.487639 8.869567 2.546989 16 C 5.509471 4.205441 4.389645 12.885852 2.574302 17 C 5.475759 3.644278 4.509877 12.167617 2.548415 18 C 1.379286 6.027076 7.802555 6.864832 4.411204 19 C 6.842349 5.099632 4.860052 14.184235 3.864217 20 C 6.815272 4.634685 4.967843 13.523848 3.842662 21 C 6.049121 2.199935 1.323611 12.300935 3.533928 22 C 2.314163 6.502314 7.985029 7.766143 4.791669 23 C 7.380645 5.253394 5.111332 14.449678 4.328429 24 C 2.458217 6.738726 8.669639 5.389338 5.515993 25 C 6.440693 1.321883 1.355364 11.802841 4.085028 26 C 3.736027 7.974309 9.821171 4.831787 6.818826 27 C 2.841342 6.461871 8.566295 4.832338 5.546904 28 C 4.873837 8.821031 10.747619 3.509328 7.912088 29 C 4.223939 7.475637 9.609778 3.509784 6.841082 30 C 5.069638 8.599625 10.652118 2.595178 7.922589 31 C 6.470778 9.730612 11.798745 1.159995 9.244075 32 H 3.327950 4.961055 5.978744 10.940139 2.140764 33 H 2.963728 2.720386 4.198923 9.368164 2.164691 34 H 3.990879 3.305023 3.917091 10.997604 2.197736 35 H 2.808395 5.334569 7.110495 9.347185 2.829944 36 H 4.068593 5.512335 6.830482 11.091650 2.771301 37 H 3.275022 6.411618 7.883655 10.194434 3.500352 38 H 3.769393 1.992606 4.082468 9.652701 1.934928 39 H 5.246963 3.539890 4.826336 11.463888 2.713424 40 H 7.577863 5.922478 5.387742 15.027263 4.725764 41 H 7.554752 5.218149 5.569271 13.929841 4.711396 42 H 6.375059 3.227743 2.152829 12.896976 3.924986 43 H 3.356722 7.350432 8.732421 7.730760 5.807823 44 H 7.161912 2.101101 2.150393 12.001515 4.923953 45 H 4.091008 8.430900 10.131201 5.633758 7.126043 46 H 2.472440 5.646804 7.817688 5.649995 4.744256 47 H 5.836498 9.802058 11.669203 3.492063 8.899970 48 H 4.856357 7.560161 9.748544 3.492509 7.154080 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910893 3.075526 0.000000 15 C 1.507526 2.900585 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837934 4.492072 17 C 3.567080 3.638465 1.394848 3.628321 4.912652 18 C 3.672788 4.411613 5.890162 4.293274 2.217671 19 C 4.447782 4.387818 2.448943 4.861003 5.831816 20 C 4.744649 4.798006 2.438515 4.689444 6.168603 21 C 4.829774 2.528393 3.456410 6.032857 5.414047 22 C 3.915460 4.551094 6.181995 4.770540 2.436316 23 C 5.075509 5.073312 2.792492 5.193676 6.529373 24 C 4.941022 5.523459 7.021081 5.352733 3.585955 25 C 5.612394 3.475155 4.082744 6.531269 6.171757 26 C 6.160052 6.702960 8.326552 6.588492 4.722504 27 C 5.225899 5.710174 7.008907 5.442200 4.126463 28 C 7.353930 7.816601 9.424302 7.674062 5.972487 29 C 6.587284 6.980544 8.277389 6.710081 5.511157 30 C 7.538318 7.938249 9.403750 7.727717 6.302813 31 C 8.919025 9.261880 10.705484 9.041718 7.719918 32 H 1.093368 2.820439 2.635098 2.149376 2.110275 33 H 2.842349 1.091645 3.462449 4.184176 2.624545 34 H 2.746428 1.088995 2.863236 4.224680 3.072404 35 H 2.167554 4.191488 3.541535 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447505 37 H 2.163675 4.706013 4.018086 1.092474 2.726290 38 H 3.224477 2.424252 2.713648 3.780719 3.754849 39 H 3.754692 3.880221 2.130412 3.633867 4.938892 40 H 5.160678 5.067998 3.424297 5.641551 6.474508 41 H 5.625715 5.706004 3.422495 5.392220 7.024278 42 H 4.987967 2.864161 3.752812 6.272088 5.569132 43 H 4.950312 5.421706 7.181560 5.813789 3.495954 44 H 6.467523 4.458265 4.880719 7.254565 7.021150 45 H 6.338559 6.920666 8.607348 6.861670 4.845961 46 H 4.582927 5.062998 6.147822 4.727758 3.726461 47 H 8.289249 8.742330 10.415579 8.629923 6.866058 48 H 7.054456 7.380060 8.513187 7.064650 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796716 0.000000 19 C 1.383865 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512284 4.146550 6.839054 4.231707 4.779640 22 C 6.655564 7.280647 1.367525 8.010988 8.550829 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900562 7.769794 1.475712 9.254079 9.142634 25 C 4.684456 4.172281 7.311647 5.295912 4.835136 26 C 9.124126 9.134326 2.510018 10.489401 10.501573 27 C 8.073753 7.529230 2.484027 9.380218 8.907353 28 C 10.313418 10.123089 3.780480 11.671384 11.503198 29 C 9.392541 8.694767 3.763652 10.680785 10.061237 30 C 10.435012 9.928208 4.269689 11.759730 11.305441 31 C 11.782747 11.147586 5.704849 13.092448 12.514354 32 H 2.751608 3.851139 4.310073 3.981719 4.821366 33 H 4.138241 4.472317 3.619739 5.461277 5.724281 34 H 2.923684 4.160079 4.698833 4.202641 5.157659 35 H 4.564355 3.834110 4.110073 5.586236 4.990231 36 H 3.375660 3.006523 5.356524 4.162633 3.855314 37 H 4.557291 4.631806 4.321664 5.525755 5.585548 38 H 3.997458 2.872339 4.913090 5.045451 4.186697 39 H 3.350802 1.082976 6.587390 3.865986 2.145374 40 H 2.151581 3.865430 8.647428 1.082440 3.409955 41 H 3.839260 2.163305 8.902048 3.399868 1.083115 42 H 3.413531 4.633202 7.090578 4.060050 5.146681 43 H 7.572851 8.317714 2.212361 8.918014 9.575059 44 H 5.568925 4.711309 8.037563 6.063916 5.265360 45 H 9.262035 9.535398 2.740325 10.627922 10.875490 46 H 7.296810 6.558435 2.673268 8.561111 7.928200 47 H 11.252772 11.158092 4.654792 12.618394 12.535918 48 H 9.717879 8.765489 4.630823 10.952275 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887856 0.000000 23 C 4.793420 8.844290 0.000000 24 C 7.843009 2.537891 9.783420 0.000000 25 C 2.091290 7.716063 5.337607 8.015739 0.000000 26 C 8.968680 3.031559 11.090656 1.400534 9.218979 27 C 7.911917 3.763490 9.721624 1.400282 7.722838 28 C 9.999143 4.411651 12.189206 2.421701 10.037992 29 C 9.059706 4.946479 10.951975 2.422021 8.678093 30 C 10.041092 5.207926 12.127721 2.794161 9.793679 31 C 11.273092 6.619130 13.399418 4.229344 10.874267 32 H 4.832730 4.221099 4.846604 5.693980 5.970464 33 H 3.238944 3.841571 6.110542 4.617476 3.884542 34 H 2.644525 4.519272 5.146417 5.957398 4.136241 35 H 6.343441 4.880629 5.735284 4.918600 6.513563 36 H 6.019892 5.791773 4.337525 6.413351 6.495721 37 H 6.910563 4.657015 5.955665 5.393444 7.551916 38 H 3.704662 5.656252 5.087344 5.588751 3.184483 39 H 4.595845 7.261603 3.369154 7.389789 4.182823 40 H 4.722240 8.516203 2.161390 9.973715 6.026503 41 H 5.584049 9.420634 2.144255 9.811984 5.308917 42 H 1.080325 6.935616 4.875539 8.213647 3.150650 43 H 7.626870 1.079885 9.814541 2.942674 8.520645 44 H 3.135550 8.553146 5.900924 8.605799 1.080411 45 H 9.184348 2.744553 11.344309 2.162202 9.659416 46 H 7.222139 4.025523 8.807353 2.146584 6.913905 47 H 10.899278 5.074798 13.184722 3.404353 11.000533 48 H 9.327091 5.884773 11.093232 3.404991 8.707543 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803832 6.149355 8.073743 7.527823 8.391052 33 H 5.757590 4.828405 6.832245 6.067004 6.965591 34 H 7.023551 6.362677 8.230827 7.672770 8.517497 35 H 6.212410 4.762316 7.163780 5.942885 7.048841 36 H 7.669829 6.423084 8.738900 7.661768 8.736554 37 H 6.492495 5.654664 7.606942 6.901292 7.786402 38 H 6.948228 5.177903 7.789914 6.254259 7.489523 39 H 8.782827 6.971211 9.663837 8.044083 9.336608 40 H 11.151022 10.207422 12.381737 11.535248 12.558780 41 H 11.193728 9.449264 12.122595 10.524526 11.819428 42 H 9.270984 8.448563 10.383632 9.653965 10.558277 43 H 2.929453 4.299336 4.257881 5.300034 5.282875 44 H 9.812794 8.162356 10.524528 8.998510 10.153344 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279980 3.311364 0.000000 34 H 9.881804 2.593474 1.778241 0.000000 35 H 8.298187 3.058454 4.283875 4.731155 0.000000 36 H 10.024256 2.492571 4.743946 4.530550 1.775879 37 H 9.105298 2.474346 4.898132 4.856637 1.774418 38 H 8.656540 4.034875 2.572729 3.479124 3.481585 39 H 10.487016 4.307080 4.508511 4.617228 3.520246 40 H 13.918211 4.511744 6.141407 4.678047 6.461730 41 H 12.964783 5.797378 6.571419 6.157462 5.546209 42 H 11.838515 4.756462 3.632028 2.540593 6.742339 43 H 6.622787 5.156423 4.671919 5.293512 5.938733 44 H 11.138761 6.907501 4.774815 5.187907 7.120418 45 H 4.583627 6.828195 6.012208 7.076408 6.644673 46 H 4.597344 5.589873 4.283442 5.827725 3.960762 47 H 2.675813 8.947574 7.746789 9.088829 8.163850 48 H 2.675812 8.060000 6.517782 8.175842 6.188197 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980115 4.815738 0.000000 39 H 3.152702 4.691591 2.393509 0.000000 40 H 4.970412 6.179286 6.022930 4.948348 0.000000 41 H 4.520330 6.286953 4.733632 2.493933 4.298068 42 H 6.245959 7.042938 4.522044 5.253984 4.318957 43 H 6.830351 5.623627 6.644736 8.319428 9.355955 44 H 7.183444 8.308051 3.708324 4.557402 6.825432 45 H 7.949723 6.655152 7.500147 9.294540 11.201776 46 H 5.631627 5.100250 4.219357 5.944362 9.440622 47 H 9.706818 8.492890 8.836169 10.724671 13.291487 48 H 7.932197 7.349012 6.309678 8.009350 11.864022 41 42 43 44 45 41 H 0.000000 42 H 6.041813 0.000000 43 H 10.463835 7.606666 0.000000 44 H 5.539490 4.166574 9.360713 0.000000 45 H 11.637240 9.364752 2.295250 10.334960 0.000000 46 H 8.426140 7.828040 4.765982 7.323342 4.294927 47 H 13.175610 11.237164 4.714644 11.497326 2.454825 48 H 10.460094 10.014920 6.315966 8.904751 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833778 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9243936237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8822769083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2732 1902. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000003503 -0.000002290 2 9 0.000000332 -0.000002287 -0.000000326 3 9 -0.000000403 0.000001980 0.000000425 4 8 -0.000000528 0.000001696 0.000000509 5 7 0.000000030 -0.000000898 0.000003316 6 7 0.000000053 -0.000000577 -0.000001575 7 7 0.000000039 0.000000460 0.000003985 8 7 0.000000070 -0.000001021 0.000005453 9 7 -0.000000463 0.000001868 -0.000000559 10 6 0.000000082 0.000000187 0.000000283 11 6 0.000000112 -0.000000582 -0.000001823 12 6 0.000000200 -0.000001224 0.000001402 13 6 -0.000000080 0.000000694 0.000000134 14 6 -0.000000321 0.000001146 -0.000003094 15 6 0.000000131 -0.000000968 -0.000001822 16 6 0.000000251 -0.000000530 0.000000004 17 6 -0.000000437 0.000002468 0.000000566 18 6 0.000000263 -0.000001361 -0.000001635 19 6 -0.000000148 -0.000000147 -0.000000066 20 6 -0.000000408 0.000002831 0.000000640 21 6 0.000000598 -0.000001581 0.000004303 22 6 0.000000628 -0.000003309 -0.000002239 23 6 -0.000000153 0.000001595 0.000000537 24 6 0.000000124 -0.000000858 -0.000001527 25 6 0.000000200 0.000000796 0.000005848 26 6 0.000000259 -0.000001727 -0.000002088 27 6 -0.000000184 0.000000950 -0.000000899 28 6 0.000000014 -0.000001145 -0.000001712 29 6 -0.000000299 0.000001550 -0.000000484 30 6 -0.000000138 0.000000652 -0.000001168 31 6 -0.000000079 0.000001437 -0.000000780 32 1 0.000000213 -0.000001442 -0.000002120 33 1 0.000000295 -0.000001440 0.000001613 34 1 0.000000438 -0.000002528 0.000001074 35 1 -0.000000444 0.000002181 -0.000002699 36 1 -0.000000389 0.000001735 -0.000003062 37 1 -0.000000217 0.000000696 -0.000004454 38 1 -0.000000243 0.000001775 0.000001950 39 1 -0.000000510 0.000003392 0.000000808 40 1 0.000000240 -0.000001181 -0.000000159 41 1 -0.000000731 0.000004202 0.000000951 42 1 0.000000516 -0.000002815 0.000003751 43 1 0.000000754 -0.000004416 -0.000002372 44 1 -0.000000154 0.000001625 0.000006573 45 1 0.000000460 -0.000003095 -0.000002546 46 1 -0.000000278 0.000001636 -0.000000466 47 1 0.000000293 -0.000001827 -0.000002117 48 1 -0.000000515 0.000002908 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000056 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 2.45D-10 DEPred=-3.27D-11 R=-7.48D+00 Trust test=-7.48D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-5.10877333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987526D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13894 -0.00000 0.00000 -0.00001 -0.00001 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84319 -0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75744 0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35575 0.00000 0.00000 0.00001 0.00001 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02794 D11 1.05842 -0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 0.00000 -0.00001 -0.00001 3.12154 D13 1.97338 -0.00000 0.00000 -0.00001 -0.00001 1.97338 D14 -2.22345 -0.00000 0.00000 -0.00001 -0.00001 -2.22345 D15 -0.16032 -0.00000 0.00000 -0.00001 -0.00001 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82030 -0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06358 0.00000 0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99929 D52 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16520 -0.00000 0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92998 0.00000 0.00000 -0.00000 -0.00000 1.92998 D64 -1.22228 -0.00000 0.00000 -0.00001 -0.00001 -1.22229 D65 -2.17097 0.00000 0.00000 -0.00000 -0.00000 -2.17097 D66 0.95996 -0.00000 0.00000 -0.00001 -0.00001 0.95995 D67 -0.10476 0.00000 0.00000 -0.00000 -0.00000 -0.10477 D68 3.02616 -0.00000 0.00000 -0.00001 -0.00001 3.02615 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92632 -0.00000 0.00000 -0.00002 -0.00002 -2.92634 D90 0.21690 -0.00000 0.00000 -0.00002 -0.00002 0.21688 D91 0.22994 -0.00000 0.00000 -0.00003 -0.00003 0.22992 D92 -2.91002 -0.00000 0.00000 -0.00003 -0.00003 -2.91005 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.566172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701244 2.596199 2 9 0 -3.549688 -0.999980 1.766482 3 9 0 -6.991849 -0.956895 -1.399036 4 8 0 -0.814832 0.236540 -1.265601 5 7 0 -2.119257 2.019134 0.700710 6 7 0 1.555791 -1.052667 0.249852 7 7 0 -1.848979 2.725777 -0.421553 8 7 0 -3.658838 3.572146 0.623504 9 7 0 8.633214 0.990197 -1.670516 10 6 0 -1.514162 -0.222347 -0.134556 11 6 0 -0.878705 -1.580822 0.288844 12 6 0 -1.367247 0.817528 1.004071 13 6 0 -2.998765 -0.433024 -0.467694 14 6 0 -0.818953 -2.561837 -0.886526 15 6 0 0.489518 -1.408355 0.897824 16 6 0 -3.943043 -0.806175 0.487311 17 6 0 -3.470913 -0.247418 -1.767012 18 6 0 2.659049 -0.984242 1.074819 19 6 0 -5.286132 -0.988502 0.208112 20 6 0 -4.810067 -0.419731 -2.100288 21 6 0 -3.203865 2.529755 1.300531 22 6 0 2.417614 -1.300328 2.383224 23 6 0 -5.695386 -0.787370 -1.100689 24 6 0 3.954105 -0.573983 0.498413 25 6 0 -2.799319 3.644596 -0.421957 26 6 0 5.152284 -0.726548 1.207345 27 6 0 3.990559 -0.017070 -0.785841 28 6 0 6.357723 -0.323881 0.655582 29 6 0 5.190600 0.387098 -1.349178 30 6 0 6.379800 0.236063 -0.627272 31 6 0 7.626006 0.652847 -1.204347 32 1 0 -1.530179 -1.997612 1.061710 33 1 0 -0.313105 1.081632 1.107617 34 1 0 -1.735300 0.429378 1.952642 35 1 0 -0.160350 -2.178860 -1.666816 36 1 0 -1.815114 -2.714644 -1.308435 37 1 0 -0.436383 -3.527045 -0.546654 38 1 0 -1.012760 1.183337 -1.366058 39 1 0 -2.758117 0.033467 -2.532429 40 1 0 -5.983031 -1.275031 0.985229 41 1 0 -5.163965 -0.273213 -3.113415 42 1 0 -3.613227 2.120636 2.212752 43 1 0 3.102530 -1.307148 3.218086 44 1 0 -2.866934 4.390566 -1.200575 45 1 0 5.152784 -1.174127 2.194914 46 1 0 3.064286 0.097061 -1.336184 47 1 0 7.280718 -0.446797 1.210511 48 1 0 5.210269 0.819954 -2.342882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599862 4.266374 6.292665 0.000000 5 N 5.073729 3.506716 6.083407 2.957286 0.000000 6 N 2.560113 5.326243 8.705755 3.094916 4.810947 7 N 5.960611 4.643401 6.400521 2.824567 1.353465 8 N 7.159239 4.714091 5.975939 4.773191 2.188177 9 N 9.348028 12.813932 15.748253 9.486703 11.058800 10 C 3.851051 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107240 6.372500 2.392318 3.829920 12 C 3.663051 2.940689 6.368646 2.407098 1.449622 13 C 5.014808 2.369916 4.133590 2.419614 2.855133 14 C 3.920872 4.115187 6.398684 2.823939 5.019502 15 C 1.745042 4.151689 7.839020 3.014534 4.311872 16 C 5.234252 1.352246 3.588348 3.734388 3.369585 17 C 6.251323 3.613604 3.610506 2.745978 3.613016 18 C 2.534341 6.247165 9.962959 4.362995 5.656185 19 C 6.542593 2.333214 2.343800 4.864677 4.395182 20 C 7.400048 4.108181 2.353821 4.133920 4.586295 21 C 5.942879 3.577112 5.813193 4.189433 1.340483 22 C 1.715558 6.006603 10.146992 5.111222 5.867954 23 C 7.497709 3.587463 1.341106 4.989529 4.889806 24 C 3.981610 7.622098 11.115793 5.148928 6.606883 25 C 7.097810 5.188873 6.301247 4.032960 2.089257 26 C 4.705624 8.724203 12.422812 6.530657 7.789144 27 C 4.968944 8.020959 11.039591 4.835935 6.609524 28 C 6.079611 9.992398 13.521585 7.446514 8.794939 29 C 6.287203 9.382108 12.256462 6.007900 7.765280 30 C 6.759437 10.288469 13.446925 7.222894 8.785036 31 C 8.190471 11.681344 14.707510 8.451320 10.023279 32 H 2.775272 2.360167 6.080148 3.304472 4.075731 33 H 3.334477 3.904187 7.419199 2.568671 2.075251 34 H 3.346084 2.317267 6.386456 3.352840 2.059632 35 H 4.387982 4.966378 6.945091 2.534458 5.202466 36 H 4.787579 3.924784 5.467767 3.116390 5.151487 37 H 3.827546 4.629183 7.092698 3.850283 5.928582 38 H 5.212904 4.584287 6.350684 0.972467 2.488859 39 H 6.458468 4.491685 4.493316 2.328615 3.847623 40 H 6.949006 2.570441 2.608380 5.836211 5.085393 41 H 8.352868 5.191096 2.597628 4.752812 5.391906 42 H 5.822973 3.153005 5.825058 4.845593 2.128032 43 H 2.452440 6.815682 11.105719 6.150785 6.683442 44 H 8.043855 6.190926 6.756452 4.633711 3.130110 45 H 4.439281 8.714752 12.667114 7.041135 8.081593 46 H 4.898211 7.387468 10.111410 3.882266 5.891724 47 H 6.780239 10.858767 14.518131 8.493292 9.731405 48 H 7.108253 9.845602 12.366880 6.148394 8.026420 6 7 8 9 10 6 N 0.000000 7 N 5.130291 0.000000 8 N 6.980034 2.254789 0.000000 9 N 7.612556 10.698062 12.768067 0.000000 10 C 3.203407 2.980924 4.424078 10.334345 0.000000 11 C 2.491434 4.471342 5.864659 10.046186 1.558374 12 C 3.551145 2.430203 3.603352 10.353379 1.548998 13 C 4.652183 3.361869 4.203309 11.780291 1.536037 14 C 3.034528 5.407034 6.926102 10.127934 2.553819 15 C 1.297429 4.929541 6.487642 8.869567 2.546990 16 C 5.509476 4.205452 4.389649 12.885860 2.574302 17 C 5.475758 3.644287 4.509873 12.167617 2.548415 18 C 1.379286 6.027080 7.802567 6.864832 4.411209 19 C 6.842352 5.099645 4.860057 14.184241 3.864217 20 C 6.815271 4.634697 4.967842 13.523846 3.842662 21 C 6.049132 2.199935 1.323611 12.300968 3.533926 22 C 2.314163 6.502316 7.985042 7.766144 4.791672 23 C 7.380645 5.253406 5.111335 14.449679 4.328429 24 C 2.458217 6.738734 8.669656 5.389339 5.515999 25 C 6.440698 1.321883 1.355364 11.802862 4.085031 26 C 3.736028 7.974305 9.821177 4.831788 6.818829 27 C 2.841340 6.461898 8.566330 4.832337 5.546915 28 C 4.873838 8.821031 10.747630 3.509329 7.912093 29 C 4.223937 7.475666 9.609816 3.509784 6.841093 30 C 5.069638 8.599640 10.652143 2.595178 7.922598 31 C 6.470778 9.730629 11.798773 1.159995 9.244084 32 H 3.327950 4.961059 5.978747 10.940138 2.140765 33 H 2.963742 2.720382 4.198923 9.368192 2.164692 34 H 3.990893 3.305023 3.917091 10.997630 2.197736 35 H 2.808393 5.334568 7.110489 9.347176 2.829942 36 H 4.068591 5.512340 6.830478 11.091642 2.771301 37 H 3.275016 6.411620 7.883655 10.194417 3.500352 38 H 3.769394 1.992605 4.082462 9.652710 1.934929 39 H 5.246959 3.539896 4.826330 11.463885 2.713422 40 H 7.577867 5.922490 5.387750 15.027270 4.725764 41 H 7.554750 5.218161 5.569269 13.929836 4.711396 42 H 6.375074 3.227743 2.152829 12.897014 3.924983 43 H 3.356721 7.350436 8.732438 7.730762 5.807827 44 H 7.161914 2.101102 2.150392 12.001531 4.923957 45 H 4.091011 8.430886 10.131196 5.633759 7.126043 46 H 2.472436 5.646846 7.817735 5.649994 4.744272 47 H 5.836500 9.802053 11.669207 3.492065 8.899972 48 H 4.856355 7.560201 9.748593 3.492508 7.154094 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075523 0.000000 15 C 1.507526 2.900590 3.870920 2.495300 0.000000 16 C 3.166959 3.088393 1.393893 3.837931 4.492075 17 C 3.567079 3.638464 1.394848 3.628317 4.912651 18 C 3.672788 4.411626 5.890165 4.293271 2.217671 19 C 4.447783 4.387819 2.448943 4.860998 5.831819 20 C 4.744648 4.798005 2.438514 4.689438 6.168602 21 C 4.829774 2.528394 3.456407 6.032854 5.414052 22 C 3.915460 4.551105 6.181999 4.770538 2.436317 23 C 5.075508 5.073312 2.792492 5.193669 6.529373 24 C 4.941022 5.523476 7.021085 5.352729 3.585955 25 C 5.612397 3.475155 4.082751 6.531270 6.171757 26 C 6.160054 6.702968 8.326555 6.588494 4.722505 27 C 5.225897 5.710204 7.008914 5.442185 4.126462 28 C 7.353931 7.816612 9.424305 7.674062 5.972487 29 C 6.587282 6.980574 8.277397 6.710066 5.511156 30 C 7.538319 7.938270 9.403756 7.727710 6.302814 31 C 8.919025 9.261902 10.705490 9.041711 7.719918 32 H 1.093368 2.820440 2.635101 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184179 2.624548 34 H 2.746431 1.088995 2.863234 4.224681 3.072412 35 H 2.167554 4.191489 3.541530 1.090542 2.755610 36 H 2.171109 4.245528 2.704378 1.092563 3.447506 37 H 2.163675 4.706015 4.018084 1.092474 2.726290 38 H 3.224477 2.424250 2.713650 3.780720 3.754846 39 H 3.754691 3.880219 2.130412 3.633863 4.938889 40 H 5.160678 5.067999 3.424296 5.641545 6.474511 41 H 5.625714 5.706003 3.422494 5.392213 7.024276 42 H 4.987968 2.864162 3.752804 6.272084 5.569140 43 H 4.950313 5.421718 7.181565 5.813787 3.495954 44 H 6.467526 4.458264 4.880729 7.254568 7.021148 45 H 6.338562 6.920665 8.607349 6.861680 4.845963 46 H 4.582923 5.063038 6.147832 4.727735 3.726459 47 H 8.289251 8.742336 10.415581 8.629927 6.866059 48 H 7.054453 7.380096 8.513196 7.064630 6.144349 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630572 6.796716 0.000000 19 C 1.383866 2.783045 7.992315 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512284 4.146544 6.839070 4.231707 4.779636 22 C 6.655571 7.280648 1.367525 8.010996 8.550830 23 C 2.364911 2.384075 8.635287 1.385967 1.384972 24 C 7.900568 7.769794 1.475712 9.254085 9.142634 25 C 4.684467 4.172288 7.311653 5.295925 4.835147 26 C 9.124131 9.134326 2.510018 10.489405 10.501572 27 C 8.073762 7.529231 2.484028 9.380225 8.907352 28 C 10.313423 10.123088 3.780480 11.671389 11.503197 29 C 9.392551 8.694769 3.763652 10.680793 10.061236 30 C 10.435020 9.928208 4.269689 11.759737 11.305440 31 C 11.782755 11.147586 5.704850 13.092455 12.514353 32 H 2.751612 3.851142 4.310073 3.981722 4.821369 33 H 4.138241 4.472317 3.619753 5.461278 5.724282 34 H 2.923682 4.160077 4.698851 4.202640 5.157656 35 H 4.564350 3.834102 4.110071 5.586228 4.990220 36 H 3.375653 3.006520 5.356522 4.162625 3.855308 37 H 4.557289 4.631803 4.321658 5.525753 5.585543 38 H 3.997460 2.872341 4.913091 5.045454 4.186700 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865431 8.647435 1.082440 3.409956 41 H 3.839261 2.163305 8.902046 3.399868 1.083115 42 H 3.413524 4.633191 7.090600 4.060041 5.146669 43 H 7.572860 8.317716 2.212361 8.918023 9.575062 44 H 5.568939 4.711320 8.037566 6.063934 5.265377 45 H 9.262039 9.535397 2.740325 10.627926 10.875489 46 H 7.296822 6.558438 2.673269 8.561120 7.928200 47 H 11.252777 11.158090 4.654791 12.618398 12.535917 48 H 9.717890 8.765491 4.630823 10.952284 10.099643 21 22 23 24 25 21 C 0.000000 22 C 6.887872 0.000000 23 C 4.793417 8.844295 0.000000 24 C 7.843030 2.537891 9.783422 0.000000 25 C 2.091291 7.716068 5.337621 8.015749 0.000000 26 C 8.968691 3.031556 11.090657 1.400534 9.218977 27 C 7.911953 3.763492 9.721627 1.400282 7.722866 28 C 9.999158 4.411650 12.189207 2.421701 10.037994 29 C 9.059745 4.946481 10.951977 2.422021 8.678124 30 C 10.041120 5.207927 12.127723 2.794162 9.793697 31 C 11.273123 6.619131 13.399420 4.229345 10.874286 32 H 4.832733 4.221099 4.846608 5.693979 5.970469 33 H 3.238945 3.841580 6.110542 4.617497 3.884539 34 H 2.644526 4.519289 5.146415 5.957419 4.136241 35 H 6.343436 4.880629 5.735274 4.918596 6.513561 36 H 6.019888 5.791772 4.337517 6.413347 6.495724 37 H 6.910563 4.657012 5.955661 5.393434 7.551918 38 H 3.704657 5.656251 5.087347 5.588754 3.184481 39 H 4.595838 7.261601 3.369154 7.389785 4.182826 40 H 4.722242 8.516212 2.161390 9.973722 6.026518 41 H 5.584043 9.420634 2.144255 9.811981 5.308929 42 H 1.080325 6.935640 4.875528 8.213674 3.150650 43 H 7.626891 1.079885 9.814547 2.942675 8.520653 44 H 3.135550 8.553147 5.900943 8.605805 1.080411 45 H 9.184348 2.744547 11.344310 2.162202 9.659402 46 H 7.222186 4.025528 8.807356 2.146585 6.913948 47 H 10.899287 5.074795 13.184723 3.404352 11.000528 48 H 9.327139 5.884776 11.093234 3.404991 8.707586 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435183 32 H 6.803832 6.149353 8.073743 7.527821 8.391051 33 H 5.757599 4.828442 6.832259 6.067041 6.965617 34 H 7.023564 6.362709 8.230843 7.672802 8.517522 35 H 6.212415 4.762300 7.163781 5.942869 7.048835 36 H 7.669832 6.423072 8.738901 7.661755 8.736548 37 H 6.492496 5.654639 7.606939 6.901267 7.786388 38 H 6.948225 5.177918 7.789914 6.254275 7.489531 39 H 8.782823 6.971209 9.663833 8.044081 9.336606 40 H 11.151027 10.207431 12.381743 11.535256 12.558788 41 H 11.193725 9.449261 12.122591 10.524522 11.819424 42 H 9.271002 8.448604 10.383655 9.654007 10.558312 43 H 2.929448 4.299341 4.257878 5.300038 5.282876 44 H 9.812787 8.162381 10.524525 8.998538 10.153357 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280007 3.311362 0.000000 34 H 9.881830 2.593475 1.778241 0.000000 35 H 8.298179 3.058454 4.283879 4.731157 0.000000 36 H 10.024249 2.492571 4.743948 4.530548 1.775879 37 H 9.105282 2.474347 4.898134 4.856640 1.774418 38 H 8.656549 4.034875 2.572727 3.479122 3.481584 39 H 10.487013 4.307082 4.508510 4.617225 3.520238 40 H 13.918219 4.511747 6.141408 4.678046 6.461723 41 H 12.964779 5.797380 6.571419 6.157460 5.546197 42 H 11.838552 4.756464 3.632032 2.540595 6.742334 43 H 6.622788 5.156423 4.671929 5.293531 5.938732 44 H 11.138776 6.907507 4.774812 5.187907 7.120416 45 H 4.583627 6.828197 6.012205 7.076413 6.644685 46 H 4.597344 5.589871 4.283493 5.827764 3.960734 47 H 2.675814 8.947574 7.746796 9.088840 8.163857 48 H 2.675812 8.059998 6.517828 8.175879 6.188174 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815738 0.000000 39 H 3.152702 4.691588 2.393511 0.000000 40 H 4.970403 6.179283 6.022933 4.948349 0.000000 41 H 4.520325 6.286948 4.733635 2.493933 4.298068 42 H 6.245950 7.042937 4.522039 5.253972 4.318951 43 H 6.830349 5.623622 6.644736 8.319427 9.355966 44 H 7.183450 8.308053 3.708323 4.557409 6.825451 45 H 7.949733 6.655164 7.500139 9.294537 11.201780 46 H 5.631607 5.100214 4.219382 5.944360 9.440632 47 H 9.706822 8.492892 8.836166 10.724667 13.291492 48 H 7.932179 7.348980 6.309700 8.009349 11.864031 41 42 43 44 45 41 H 0.000000 42 H 6.041801 0.000000 43 H 10.463837 7.606694 0.000000 44 H 5.539507 4.166573 9.360717 0.000000 45 H 11.637238 9.364760 2.295238 10.334942 0.000000 46 H 8.426136 7.828089 4.765988 7.323383 4.294927 47 H 13.175607 11.237181 4.714638 11.497315 2.454824 48 H 10.460089 10.014971 6.315971 8.904793 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627172 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9233895652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8812728763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3211 501. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000003484 -0.000002375 2 9 0.000000399 -0.000002222 -0.000000532 3 9 -0.000000349 0.000002019 0.000000480 4 8 -0.000000115 0.000001757 0.000000649 5 7 0.000000316 -0.000000986 0.000003132 6 7 0.000000102 -0.000000232 -0.000001636 7 7 0.000000061 0.000000682 0.000004074 8 7 0.000000364 -0.000000598 0.000005776 9 7 -0.000000319 0.000001958 -0.000000547 10 6 -0.000000108 0.000000154 0.000000179 11 6 0.000000040 -0.000000331 -0.000001690 12 6 0.000000320 -0.000001439 0.000001552 13 6 -0.000000163 0.000000706 0.000000258 14 6 -0.000000255 0.000001155 -0.000003044 15 6 0.000000091 -0.000001436 -0.000001776 16 6 0.000000083 -0.000000616 0.000000158 17 6 -0.000000400 0.000002359 0.000000580 18 6 0.000000305 -0.000001664 -0.000001892 19 6 0.000000105 -0.000000154 0.000000089 20 6 -0.000000533 0.000002888 0.000000682 21 6 0.000000195 -0.000001588 0.000004220 22 6 0.000000470 -0.000003141 -0.000002166 23 6 -0.000000289 0.000001567 0.000000268 24 6 0.000000048 -0.000000774 -0.000001601 25 6 -0.000000117 0.000000384 0.000005533 26 6 0.000000209 -0.000001774 -0.000002030 27 6 -0.000000188 0.000000821 -0.000000704 28 6 0.000000240 -0.000001142 -0.000001696 29 6 -0.000000440 0.000001686 -0.000000640 30 6 -0.000000204 0.000000567 -0.000000920 31 6 -0.000000110 0.000001362 -0.000000896 32 1 0.000000191 -0.000001356 -0.000002201 33 1 0.000000282 -0.000001489 0.000001603 34 1 0.000000479 -0.000002588 0.000001103 35 1 -0.000000425 0.000002170 -0.000002739 36 1 -0.000000364 0.000001749 -0.000003032 37 1 -0.000000217 0.000000706 -0.000004420 38 1 -0.000000269 0.000001828 0.000001895 39 1 -0.000000624 0.000003362 0.000000795 40 1 0.000000176 -0.000001154 -0.000000187 41 1 -0.000000713 0.000004212 0.000000954 42 1 0.000000598 -0.000002870 0.000003764 43 1 0.000000699 -0.000004343 -0.000002289 44 1 -0.000000138 0.000001602 0.000006573 45 1 0.000000510 -0.000003113 -0.000002683 46 1 -0.000000284 0.000001701 -0.000000436 47 1 0.000000289 -0.000001874 -0.000002196 48 1 -0.000000495 0.000002970 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000073 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 5.46D-12 DEPred=-9.57D-12 R=-5.70D-01 Trust test=-5.70D-01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.33433472D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13894 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 -0.00001 -0.00001 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 0.00000 0.00000 -0.00002 -0.00002 -0.75745 D7 1.35575 0.00000 0.00000 -0.00001 -0.00001 1.35574 D8 3.03744 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 0.00000 0.00000 0.00001 0.00001 -1.02793 D11 1.05841 0.00000 0.00000 0.00001 0.00001 1.05842 D12 3.12154 0.00000 0.00000 0.00001 0.00001 3.12155 D13 1.97338 0.00000 0.00000 0.00001 0.00001 1.97339 D14 -2.22345 -0.00000 0.00000 0.00001 0.00001 -2.22344 D15 -0.16033 0.00000 0.00000 0.00001 0.00001 -0.16031 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02903 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00001 -0.00001 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25050 -0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 -0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99199 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23015 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00001 0.00001 1.20080 D44 -0.90640 -0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88803 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06358 0.00000 0.00000 0.00001 0.00001 0.06360 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96994 -0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16520 -0.00000 0.00000 0.00001 0.00001 2.16522 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92998 0.00000 0.00000 0.00002 0.00002 1.93000 D64 -1.22229 0.00000 0.00000 0.00002 0.00002 -1.22226 D65 -2.17097 0.00000 0.00000 0.00002 0.00002 -2.17095 D66 0.95995 0.00000 0.00000 0.00002 0.00002 0.95997 D67 -0.10477 0.00000 0.00000 0.00002 0.00002 -0.10475 D68 3.02615 0.00000 0.00000 0.00002 0.00002 3.02618 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13044 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92634 0.00000 0.00000 0.00009 0.00009 -2.92626 D90 0.21688 0.00000 0.00000 0.00009 0.00009 0.21696 D91 0.22992 0.00000 0.00000 0.00010 0.00010 0.23001 D92 -2.91005 0.00000 0.00000 0.00010 0.00010 -2.90995 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00001 0.00001 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00001 -0.00001 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-6.752175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763209 -1.701263 2.596198 2 9 0 -3.549678 -0.999929 1.766499 3 9 0 -6.991859 -0.956900 -1.398999 4 8 0 -0.814832 0.236509 -1.265625 5 7 0 -2.119232 2.019138 0.700673 6 7 0 1.555785 -1.052670 0.249853 7 7 0 -1.848972 2.725759 -0.421607 8 7 0 -3.658800 3.572165 0.623475 9 7 0 8.633201 0.990253 -1.670477 10 6 0 -1.514159 -0.222357 -0.134570 11 6 0 -0.878711 -1.580831 0.288846 12 6 0 -1.367225 0.817532 1.004042 13 6 0 -2.998765 -0.433030 -0.467694 14 6 0 -0.818963 -2.561860 -0.886512 15 6 0 0.489512 -1.408366 0.897825 16 6 0 -3.943040 -0.806152 0.487325 17 6 0 -3.470921 -0.247454 -1.767014 18 6 0 2.659043 -0.984251 1.074820 19 6 0 -5.286132 -0.988478 0.208140 20 6 0 -4.810077 -0.419767 -2.100277 21 6 0 -3.203822 2.529779 1.300510 22 6 0 2.417609 -1.300343 2.383224 23 6 0 -5.695393 -0.787375 -1.100664 24 6 0 3.954097 -0.573980 0.498420 25 6 0 -2.799306 3.644585 -0.422009 26 6 0 5.152288 -0.726644 1.207311 27 6 0 3.990536 -0.016957 -0.785786 28 6 0 6.357726 -0.323962 0.655555 29 6 0 5.190575 0.387227 -1.349116 30 6 0 6.379788 0.236094 -0.627251 31 6 0 7.625993 0.652891 -1.204317 32 1 0 -1.530189 -1.997607 1.061715 33 1 0 -0.313081 1.081630 1.107571 34 1 0 -1.735268 0.429396 1.952623 35 1 0 -0.160355 -2.178897 -1.666806 36 1 0 -1.815125 -2.714664 -1.308422 37 1 0 -0.436402 -3.527067 -0.546628 38 1 0 -1.012763 1.183303 -1.366100 39 1 0 -2.758128 0.033407 -2.532443 40 1 0 -5.983028 -1.274983 0.985267 41 1 0 -5.163980 -0.273273 -3.113406 42 1 0 -3.613166 2.120680 2.212747 43 1 0 3.102526 -1.307160 3.218086 44 1 0 -2.866930 4.390541 -1.200639 45 1 0 5.152796 -1.174315 2.194838 46 1 0 3.064252 0.097249 -1.336097 47 1 0 7.280731 -0.446957 1.210450 48 1 0 5.210234 0.820170 -2.342782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755384 4.676627 0.000000 4 O 4.599875 4.266372 6.292669 0.000000 5 N 5.073742 3.506697 6.083414 2.957288 0.000000 6 N 2.560114 5.326231 8.705750 3.094911 4.810924 7 N 5.960635 4.643377 6.400512 2.824567 1.353465 8 N 7.159248 4.714069 5.975961 4.773202 2.188177 9 N 9.348025 12.813905 15.748257 9.486694 11.058742 10 C 3.851059 2.891715 5.669527 1.406735 2.467396 11 C 2.834480 3.107244 6.372494 2.392318 3.829918 12 C 3.663064 2.940680 6.368651 2.407097 1.449622 13 C 5.014808 2.369915 4.133590 2.419616 2.855134 14 C 3.920863 4.115203 6.398686 2.823936 5.019502 15 C 1.745042 4.151683 7.839014 3.014538 4.311867 16 C 5.234247 1.352246 3.588348 3.734389 3.369578 17 C 6.251322 3.613604 3.610506 2.745983 3.613030 18 C 2.534341 6.247149 9.962953 4.362996 5.656168 19 C 6.542584 2.333214 2.343799 4.864679 4.395179 20 C 7.400043 4.108181 2.353821 4.133924 4.586309 21 C 5.942883 3.577094 5.813218 4.189441 1.340483 22 C 1.715557 6.006589 10.146982 5.111231 5.867951 23 C 7.497701 3.587464 1.341106 4.989532 4.889812 24 C 3.981609 7.622079 11.115789 5.148925 6.606851 25 C 7.097829 5.188847 6.301244 4.032965 2.089257 26 C 4.705625 8.724195 12.422808 6.530665 7.789159 27 C 4.968938 8.020923 11.039589 4.835912 6.609425 28 C 6.079611 9.992385 13.521583 7.446519 8.794939 29 C 6.287198 9.382071 12.256461 6.007877 7.765181 30 C 6.759433 10.288444 13.446924 7.222885 8.784985 31 C 8.190468 11.681317 14.707512 8.451310 10.023224 32 H 2.775271 2.360173 6.080133 3.304470 4.075729 33 H 3.334502 3.904181 7.419203 2.568666 2.075251 34 H 3.346085 2.317260 6.386465 3.352839 2.059632 35 H 4.387973 4.966392 6.945102 2.534457 5.202466 36 H 4.787572 3.924810 5.467770 3.116382 5.151488 37 H 3.827530 4.629198 7.092694 3.850282 5.928581 38 H 5.212927 4.584279 6.350680 0.972467 2.488864 39 H 6.458471 4.491684 4.493315 2.328621 3.847643 40 H 6.948995 2.570442 2.608379 5.836213 5.085386 41 H 8.352862 5.191095 2.597629 4.752817 5.391924 42 H 5.822967 3.152993 5.825098 4.845601 2.128031 43 H 2.452442 6.815667 11.105709 6.150794 6.683441 44 H 8.043877 6.190897 6.756442 4.633715 3.130110 45 H 4.439284 8.714754 12.667106 7.041151 8.081649 46 H 4.898203 7.387419 10.111407 3.882222 5.891570 47 H 6.780242 10.858762 14.518129 8.493303 9.731433 48 H 7.108247 9.845557 12.366882 6.148361 8.026282 6 7 8 9 10 6 N 0.000000 7 N 5.130278 0.000000 8 N 6.980013 2.254789 0.000000 9 N 7.612558 10.698020 12.767998 0.000000 10 C 3.203397 2.980919 4.424083 10.334329 0.000000 11 C 2.491434 4.471339 5.864660 10.046188 1.558373 12 C 3.551119 2.430204 3.603352 10.353329 1.548998 13 C 4.652177 3.361859 4.203317 11.780283 1.536038 14 C 3.034536 5.407030 6.926109 10.127958 2.553819 15 C 1.297429 4.929544 6.487638 8.869567 2.546989 16 C 5.509468 4.205433 4.389645 12.885846 2.574302 17 C 5.475755 3.644288 4.509903 12.167621 2.548415 18 C 1.379286 6.027078 7.802548 6.864831 4.411203 19 C 6.842345 5.099627 4.860059 14.184231 3.864217 20 C 6.815268 4.634696 4.967875 13.523854 3.842663 21 C 6.049106 2.199935 1.323611 12.300896 3.533931 22 C 2.314164 6.502330 7.985035 7.766138 4.791674 23 C 7.380641 5.253397 5.111356 14.449681 4.328430 24 C 2.458217 6.738720 8.669622 5.389338 5.515989 25 C 6.440684 1.321883 1.355364 11.802812 4.085029 26 C 3.736021 7.974340 9.821195 4.831787 6.818831 27 C 2.841349 6.461809 8.566221 4.832338 5.546885 28 C 4.873833 8.821053 10.747633 3.509327 7.912091 29 C 4.223944 7.475575 9.609702 3.509785 6.841065 30 C 5.069638 8.599606 10.652085 2.595178 7.922582 31 C 6.470779 9.730590 11.798708 1.159995 9.244068 32 H 3.327951 4.961054 5.978745 10.940142 2.140764 33 H 2.963710 2.720388 4.198922 9.368130 2.164690 34 H 3.990861 3.305024 3.917091 10.997572 2.197736 35 H 2.808399 5.334567 7.110500 9.347201 2.829944 36 H 4.068596 5.512331 6.830489 11.091664 2.771300 37 H 3.275031 6.411616 7.883659 10.194455 3.500352 38 H 3.769392 1.992607 4.082472 9.652696 1.934928 39 H 5.246958 3.539908 4.826368 11.463896 2.713424 40 H 7.577860 5.922470 5.387743 15.027257 4.725765 41 H 7.554748 5.218166 5.569313 13.929852 4.711396 42 H 6.375041 3.227743 2.152829 12.896930 3.924990 43 H 3.356721 7.350452 8.732430 7.730752 5.807829 44 H 7.161905 2.101101 2.150393 12.001489 4.923954 45 H 4.090997 8.430962 10.131262 5.633759 7.126054 46 H 2.472454 5.646692 7.817569 5.649997 4.744224 47 H 5.836493 9.802103 11.669242 3.492061 8.899978 48 H 4.856365 7.560064 9.748431 3.492511 7.154056 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526743 2.528208 0.000000 14 C 1.532140 3.910892 3.075527 0.000000 15 C 1.507526 2.900583 3.870918 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837942 4.492070 17 C 3.567072 3.638472 1.394848 3.628310 4.912648 18 C 3.672787 4.411605 5.890160 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861007 5.831813 20 C 4.744641 4.798014 2.438515 4.689433 6.168598 21 C 4.829775 2.528393 3.456419 6.032861 5.414044 22 C 3.915459 4.551100 6.181996 4.770535 2.436316 23 C 5.075504 5.073317 2.792492 5.193672 6.529368 24 C 4.941022 5.523444 7.021078 5.352738 3.585954 25 C 5.612395 3.475156 4.082746 6.531270 6.171759 26 C 6.160045 6.702973 8.326555 6.588471 4.722499 27 C 5.225907 5.710120 7.008896 5.442238 4.126467 28 C 7.353925 7.816606 9.424304 7.674049 5.972483 29 C 6.587291 6.980491 8.277379 6.710116 5.511160 30 C 7.538319 7.938224 9.403746 7.727728 6.302813 31 C 8.919027 9.261854 10.705481 9.041731 7.719918 32 H 1.093368 2.820441 2.635092 2.149375 2.110275 33 H 2.842350 1.091645 3.462450 4.184174 2.624544 34 H 2.746427 1.088995 2.863239 4.224680 3.072397 35 H 2.167554 4.191486 3.541538 1.090542 2.755608 36 H 2.171108 4.245528 2.704382 1.092563 3.447505 37 H 2.163675 4.706012 4.018085 1.092474 2.726290 38 H 3.224478 2.424254 2.713645 3.780716 3.754855 39 H 3.754683 3.880230 2.130412 3.633849 4.938888 40 H 5.160678 5.067998 3.424297 5.641558 6.474505 41 H 5.625705 5.706013 3.422495 5.392204 7.024272 42 H 4.987968 2.864160 3.752824 6.272094 5.569125 43 H 4.950313 5.421714 7.181562 5.813784 3.495954 44 H 6.467524 4.458265 4.880719 7.254566 7.021152 45 H 6.338544 6.920703 8.607353 6.861626 4.845951 46 H 4.582942 5.062910 6.147804 4.727827 3.726469 47 H 8.289241 8.742350 10.415585 8.629896 6.866054 48 H 7.054468 7.379987 8.513173 7.064705 6.144356 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630563 6.796715 0.000000 19 C 1.383865 2.783045 7.992306 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512285 4.146574 6.839044 4.231716 4.779669 22 C 6.655563 7.280648 1.367525 8.010985 8.550827 23 C 2.364911 2.384075 8.635282 1.385967 1.384972 24 C 7.900557 7.769794 1.475712 9.254075 9.142634 25 C 4.684450 4.172299 7.311647 5.295910 4.835157 26 C 9.124127 9.134328 2.510017 10.489399 10.501573 27 C 8.073739 7.529228 2.484027 9.380208 8.907353 28 C 10.313418 10.123092 3.780479 11.671383 11.503200 29 C 9.392528 8.694766 3.763651 10.680776 10.061238 30 C 10.435005 9.928209 4.269687 11.759725 11.305443 31 C 11.782741 11.147589 5.704848 13.092444 12.514359 32 H 2.751607 3.851127 4.310073 3.981713 4.821353 33 H 4.138240 4.472321 3.619731 5.461278 5.724287 34 H 2.923685 4.160086 4.698819 4.202644 5.157667 35 H 4.564364 3.834104 4.110073 5.586242 4.990226 36 H 3.375671 3.006508 5.356524 4.162640 3.855299 37 H 4.557297 4.631793 4.321665 5.525757 5.585533 38 H 3.997454 2.872340 4.913099 5.045448 4.186698 39 H 3.350802 1.082976 6.587390 3.865986 2.145374 40 H 2.151581 3.865430 8.647423 1.082440 3.409955 41 H 3.839261 2.163305 8.902046 3.399868 1.083115 42 H 3.413538 4.633227 7.090562 4.060065 5.146712 43 H 7.572851 8.317716 2.212360 8.918011 9.575059 44 H 5.568918 4.711325 8.037566 6.063912 5.265380 45 H 9.262040 9.535399 2.740323 10.627922 10.875486 46 H 7.296790 6.558429 2.673267 8.561097 7.928199 47 H 11.252776 11.158096 4.654791 12.618396 12.535920 48 H 9.717862 8.765487 4.630822 10.952264 10.099647 21 22 23 24 25 21 C 0.000000 22 C 6.887859 0.000000 23 C 4.793441 8.844287 0.000000 24 C 7.842989 2.537889 9.783418 0.000000 25 C 2.091291 7.716077 5.337618 8.015730 0.000000 26 C 8.968698 3.031562 11.090654 1.400533 9.219011 27 C 7.911845 3.763483 9.721621 1.400282 7.722770 28 C 9.999150 4.411652 12.189205 2.421700 10.038015 29 C 9.059633 4.946472 10.951973 2.422021 8.678024 30 C 10.041058 5.207922 12.127720 2.794160 9.793656 31 C 11.273054 6.619126 13.399419 4.229344 10.874239 32 H 4.832732 4.221099 4.846594 5.693980 5.970463 33 H 3.238942 3.841582 6.110546 4.617457 3.884542 34 H 2.644525 4.519271 5.146425 5.957377 4.136241 35 H 6.343445 4.880625 5.735285 4.918605 6.513565 36 H 6.019900 5.791769 4.337521 6.413355 6.495721 37 H 6.910566 4.657007 5.955658 5.393452 7.551916 38 H 3.704666 5.656269 5.087342 5.588755 3.184486 39 H 4.595872 7.261606 3.369154 7.389791 4.182850 40 H 4.722243 8.516199 2.161390 9.973709 6.026497 41 H 5.584083 9.420632 2.144255 9.811985 5.308947 42 H 1.080325 6.935612 4.875566 8.213621 3.150650 43 H 7.626876 1.079885 9.814538 2.942670 8.520662 44 H 3.135550 8.553162 5.900933 8.605793 1.080411 45 H 9.184400 2.744562 11.344305 2.162201 9.659483 46 H 7.222026 4.025513 8.807348 2.146584 6.913788 47 H 10.899308 5.074802 13.184723 3.404352 11.000580 48 H 9.326986 5.884764 11.093230 3.404991 8.707434 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803826 6.149361 8.073739 7.527829 8.391053 33 H 5.757608 4.828334 6.832252 6.066937 6.965560 34 H 7.023557 6.362621 8.230825 7.672715 8.517467 35 H 6.212388 4.762361 7.163765 5.942926 7.048853 36 H 7.669809 6.423120 8.738887 7.661802 8.736564 37 H 6.492467 5.654719 7.606924 6.901344 7.786419 38 H 6.948251 5.177875 7.789932 6.254233 7.489520 39 H 8.782830 6.971213 9.663841 8.044086 9.336613 40 H 11.151020 10.207411 12.381735 11.535237 12.558773 41 H 11.193727 9.449269 12.122597 10.524533 11.819434 42 H 9.270994 8.448490 10.383632 9.653889 10.558238 43 H 2.929460 4.299323 4.257882 5.300021 5.282867 44 H 9.812831 8.162290 10.524556 8.998442 10.153325 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279947 3.311368 0.000000 34 H 9.881773 2.593477 1.778241 0.000000 35 H 8.298201 3.058454 4.283869 4.731153 0.000000 36 H 10.024269 2.492571 4.743945 4.530553 1.775879 37 H 9.105318 2.474346 4.898130 4.856636 1.774418 38 H 8.656536 4.034874 2.572730 3.479125 3.481583 39 H 10.487022 4.307067 4.508517 4.617236 3.520233 40 H 13.918205 4.511741 6.141408 4.678050 6.461739 41 H 12.964791 5.797362 6.571426 6.157472 5.546199 42 H 11.838472 4.756465 3.632025 2.540591 6.742344 43 H 6.622779 5.156424 4.671933 5.293513 5.938728 44 H 11.138737 6.907500 4.774816 5.187908 7.120420 45 H 4.583628 6.828182 6.012258 7.076439 6.644626 46 H 4.597345 5.589886 4.283328 5.827641 3.960847 47 H 2.675812 8.947567 7.746814 9.088842 8.163822 48 H 2.675813 8.060011 6.517691 8.175769 6.188261 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980108 4.815736 0.000000 39 H 3.152677 4.691572 2.393515 0.000000 40 H 4.970424 6.179292 6.022926 4.948348 0.000000 41 H 4.520309 6.286933 4.733635 2.493932 4.298068 42 H 6.245970 7.042942 4.522048 5.254010 4.318967 43 H 6.830347 5.623617 6.644755 8.319433 9.355951 44 H 7.183443 8.308051 3.708327 4.557428 6.825424 45 H 7.949681 6.655089 7.500184 9.294541 11.201776 46 H 5.631691 5.100344 4.219297 5.944361 9.440606 47 H 9.706792 8.492852 8.836198 10.724676 13.291488 48 H 7.932251 7.349090 6.309632 8.009354 11.864008 41 42 43 44 45 41 H 0.000000 42 H 6.041849 0.000000 43 H 10.463835 7.606663 0.000000 44 H 5.539520 4.166574 9.360734 0.000000 45 H 11.637234 9.364796 2.295276 10.335033 0.000000 46 H 8.426145 7.827930 4.765964 7.323226 4.294926 47 H 13.175611 11.237186 4.714652 11.497380 2.454827 48 H 10.460105 10.014817 6.315949 8.904640 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478157 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9244678596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8823511512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2240. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2865 1257. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000466 -0.000003546 -0.000002423 2 9 0.000000293 -0.000002280 -0.000000310 3 9 -0.000000507 0.000002008 0.000000393 4 8 -0.000000639 0.000001747 0.000000380 5 7 -0.000000174 -0.000000826 0.000003415 6 7 -0.000000029 -0.000000747 -0.000001423 7 7 0.000000065 0.000000346 0.000003848 8 7 -0.000000024 -0.000001249 0.000005275 9 7 -0.000000523 0.000001855 -0.000000561 10 6 0.000000017 0.000000140 0.000000483 11 6 0.000000098 -0.000000358 -0.000001764 12 6 0.000000243 -0.000001247 0.000001194 13 6 -0.000000131 0.000000691 0.000000034 14 6 -0.000000284 0.000001048 -0.000003170 15 6 0.000000229 -0.000000999 -0.000001815 16 6 0.000000439 -0.000000488 0.000000048 17 6 -0.000000456 0.000002504 0.000000562 18 6 0.000000243 -0.000001197 -0.000001585 19 6 -0.000000355 -0.000000153 -0.000000246 20 6 -0.000000392 0.000002828 0.000000648 21 6 0.000000776 -0.000001528 0.000004307 22 6 0.000000677 -0.000003395 -0.000002219 23 6 0.000000032 0.000001558 0.000000695 24 6 0.000000129 -0.000000938 -0.000001566 25 6 0.000000299 0.000000908 0.000006138 26 6 0.000000331 -0.000001652 -0.000002190 27 6 -0.000000153 0.000000970 -0.000000954 28 6 -0.000000122 -0.000001110 -0.000001857 29 6 -0.000000083 0.000001457 -0.000000309 30 6 -0.000000057 0.000000706 -0.000001263 31 6 -0.000000218 0.000001401 -0.000000665 32 1 0.000000291 -0.000001487 -0.000002073 33 1 0.000000320 -0.000001469 0.000001614 34 1 0.000000402 -0.000002504 0.000001053 35 1 -0.000000465 0.000002168 -0.000002647 36 1 -0.000000397 0.000001717 -0.000003068 37 1 -0.000000209 0.000000677 -0.000004477 38 1 -0.000000217 0.000001826 0.000001935 39 1 -0.000000421 0.000003449 0.000000849 40 1 0.000000278 -0.000001181 -0.000000140 41 1 -0.000000746 0.000004224 0.000000964 42 1 0.000000458 -0.000002765 0.000003767 43 1 0.000000749 -0.000004386 -0.000002351 44 1 -0.000000173 0.000001630 0.000006561 45 1 0.000000467 -0.000003081 -0.000002481 46 1 -0.000000288 0.000001633 -0.000000470 47 1 0.000000282 -0.000001826 -0.000002108 48 1 -0.000000522 0.000002921 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000093 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -2.18D-11 DEPred=-6.75D-11 R= 3.23D-01 Trust test= 3.23D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.30370346D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62844 0.37156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00001 0.00000 0.00001 -2.84319 D6 -0.75745 0.00000 0.00001 0.00000 0.00001 -0.75744 D7 1.35574 -0.00000 0.00000 0.00000 0.00001 1.35575 D8 3.03744 0.00000 -0.00000 0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02793 -0.00000 -0.00000 -0.00000 -0.00001 -1.02794 D11 1.05842 -0.00000 -0.00000 -0.00000 -0.00001 1.05842 D12 3.12155 -0.00000 -0.00000 -0.00000 -0.00001 3.12154 D13 1.97339 -0.00000 -0.00001 -0.00000 -0.00001 1.97338 D14 -2.22344 -0.00000 -0.00000 -0.00000 -0.00001 -2.22345 D15 -0.16031 -0.00000 -0.00000 -0.00000 -0.00001 -0.16032 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11910 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 -0.00000 0.00000 0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 -0.00000 0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 -0.00000 0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 -0.00000 0.00000 -0.00000 -2.98702 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 0.00000 -0.00000 -0.82030 D35 1.22536 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 -0.00000 0.00000 -0.00000 1.17485 D37 -2.93665 -0.00000 -0.00000 0.00000 -0.00000 -2.93665 D38 -0.89099 -0.00000 -0.00000 0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85399 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00001 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06360 0.00000 -0.00000 -0.00000 -0.00001 0.06359 D50 1.14877 0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99927 -0.00000 -0.00000 -0.00000 -0.00001 -1.99928 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00001 -0.96993 D53 2.16522 -0.00000 -0.00001 -0.00000 -0.00001 2.16521 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 -0.00001 0.00000 -0.00000 1.92999 D64 -1.22226 -0.00000 -0.00001 0.00000 -0.00001 -1.22227 D65 -2.17095 0.00000 -0.00001 0.00000 -0.00000 -2.17096 D66 0.95997 -0.00000 -0.00001 0.00000 -0.00001 0.95996 D67 -0.10475 -0.00000 -0.00001 0.00000 -0.00000 -0.10475 D68 3.02618 -0.00000 -0.00001 0.00000 -0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92626 -0.00000 -0.00003 0.00000 -0.00003 -2.92629 D90 0.21696 -0.00000 -0.00003 0.00000 -0.00003 0.21693 D91 0.23001 -0.00000 -0.00004 0.00000 -0.00003 0.22998 D92 -2.90995 -0.00000 -0.00004 0.00000 -0.00003 -2.90999 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.598776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701260 2.596199 2 9 0 -3.549681 -0.999950 1.766494 3 9 0 -6.991856 -0.956894 -1.399009 4 8 0 -0.814833 0.236518 -1.265617 5 7 0 -2.119241 2.019136 0.700684 6 7 0 1.555787 -1.052670 0.249854 7 7 0 -1.848971 2.725765 -0.421589 8 7 0 -3.658815 3.572156 0.623476 9 7 0 8.633204 0.990238 -1.670491 10 6 0 -1.514160 -0.222355 -0.134564 11 6 0 -0.878709 -1.580829 0.288847 12 6 0 -1.367234 0.817530 1.004052 13 6 0 -2.998765 -0.433029 -0.467693 14 6 0 -0.818960 -2.561854 -0.886516 15 6 0 0.489515 -1.408363 0.897826 16 6 0 -3.943041 -0.806161 0.487321 17 6 0 -3.470919 -0.247439 -1.767011 18 6 0 2.659046 -0.984249 1.074820 19 6 0 -5.286132 -0.988486 0.208132 20 6 0 -4.810074 -0.419750 -2.100279 21 6 0 -3.203840 2.529769 1.300511 22 6 0 2.417613 -1.300341 2.383224 23 6 0 -5.695391 -0.787370 -1.100671 24 6 0 3.954100 -0.573982 0.498418 25 6 0 -2.799307 3.644588 -0.421995 26 6 0 5.152287 -0.726612 1.207322 27 6 0 3.990544 -0.016995 -0.785804 28 6 0 6.357725 -0.323934 0.655564 29 6 0 5.190583 0.387185 -1.349136 30 6 0 6.379792 0.236085 -0.627258 31 6 0 7.625997 0.652879 -1.204327 32 1 0 -1.530184 -1.997610 1.061716 33 1 0 -0.313090 1.081631 1.107588 34 1 0 -1.735281 0.429391 1.952629 35 1 0 -0.160355 -2.178886 -1.666808 36 1 0 -1.815121 -2.714659 -1.308424 37 1 0 -0.436394 -3.527061 -0.546636 38 1 0 -1.012761 1.183314 -1.366084 39 1 0 -2.758124 0.033433 -2.532435 40 1 0 -5.983029 -1.275000 0.985256 41 1 0 -5.163977 -0.273245 -3.113406 42 1 0 -3.613194 2.120663 2.212740 43 1 0 3.102530 -1.307161 3.218085 44 1 0 -2.866926 4.390549 -1.200621 45 1 0 5.152793 -1.174253 2.194863 46 1 0 3.064264 0.097186 -1.336126 47 1 0 7.280727 -0.446902 1.210470 48 1 0 5.210245 0.820100 -2.342815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755390 4.676627 0.000000 4 O 4.599872 4.266373 6.292666 0.000000 5 N 5.073742 3.506707 6.083408 2.957286 0.000000 6 N 2.560113 5.326236 8.705753 3.094915 4.810932 7 N 5.960629 4.643391 6.400516 2.824566 1.353465 8 N 7.159250 4.714080 5.975944 4.773194 2.188177 9 N 9.348026 12.813915 15.748256 9.486698 11.058760 10 C 3.851058 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107243 6.372498 2.392318 3.829919 12 C 3.663063 2.940685 6.368647 2.407097 1.449622 13 C 5.014809 2.369916 4.133590 2.419614 2.855132 14 C 3.920865 4.115196 6.398688 2.823937 5.019502 15 C 1.745041 4.151685 7.839017 3.014538 4.311870 16 C 5.234250 1.352246 3.588348 3.734388 3.369581 17 C 6.251324 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247155 9.962956 4.362998 5.656175 19 C 6.542589 2.333214 2.343799 4.864677 4.395180 20 C 7.400046 4.108181 2.353821 4.133921 4.586299 21 C 5.942888 3.577103 5.813200 4.189435 1.340483 22 C 1.715558 6.006595 10.146988 5.111231 5.867956 23 C 7.497706 3.587464 1.341106 4.989529 4.889807 24 C 3.981609 7.622086 11.115791 5.148927 6.606863 25 C 7.097826 5.188862 6.301243 4.032961 2.089257 26 C 4.705624 8.724199 12.422810 6.530664 7.789155 27 C 4.968940 8.020936 11.039590 4.835921 6.609458 28 C 6.079611 9.992390 13.521584 7.446518 8.794940 29 C 6.287200 9.382084 12.256462 6.007886 7.765214 30 C 6.759434 10.288453 13.446925 7.222890 8.785002 31 C 8.190469 11.681327 14.707512 8.451315 10.023241 32 H 2.775271 2.360171 6.080141 3.304471 4.075731 33 H 3.334497 3.904185 7.419200 2.568669 2.075251 34 H 3.346091 2.317263 6.386458 3.352839 2.059632 35 H 4.387976 4.966386 6.945099 2.534457 5.202465 36 H 4.787573 3.924799 5.467772 3.116385 5.151488 37 H 3.827534 4.629192 7.092700 3.850282 5.928582 38 H 5.212920 4.584283 6.350682 0.972467 2.488860 39 H 6.458471 4.491685 4.493316 2.328616 3.847629 40 H 6.949000 2.570441 2.608380 5.836211 5.085389 41 H 8.352866 5.191096 2.597629 4.752813 5.391912 42 H 5.822977 3.152998 5.825071 4.845595 2.128032 43 H 2.452441 6.815674 11.105714 6.150794 6.683446 44 H 8.043872 6.190913 6.756445 4.633711 3.130110 45 H 4.439283 8.714754 12.667110 7.041147 8.081632 46 H 4.898206 7.387437 10.111409 3.882239 5.891621 47 H 6.780241 10.858764 14.518131 8.493301 9.731424 48 H 7.108249 9.845573 12.366881 6.148373 8.026327 6 7 8 9 10 6 N 0.000000 7 N 5.130281 0.000000 8 N 6.980020 2.254789 0.000000 9 N 7.612557 10.698028 12.768019 0.000000 10 C 3.203401 2.980922 4.424079 10.334334 0.000000 11 C 2.491434 4.471340 5.864659 10.046187 1.558374 12 C 3.551129 2.430203 3.603352 10.353346 1.548998 13 C 4.652180 3.361864 4.203310 11.780286 1.536037 14 C 3.034534 5.407032 6.926105 10.127950 2.553819 15 C 1.297429 4.929543 6.487640 8.869567 2.546990 16 C 5.509471 4.205443 4.389645 12.885851 2.574302 17 C 5.475757 3.644286 4.509883 12.167619 2.548415 18 C 1.379286 6.027077 7.802557 6.864831 4.411206 19 C 6.842348 5.099636 4.860054 14.184234 3.864217 20 C 6.815270 4.634695 4.967852 13.523850 3.842662 21 C 6.049116 2.199935 1.323611 12.300920 3.533928 22 C 2.314163 6.502326 7.985043 7.766140 4.791675 23 C 7.380643 5.253401 5.111340 14.449680 4.328429 24 C 2.458217 6.738722 8.669635 5.389338 5.515993 25 C 6.440688 1.321883 1.355364 11.802823 4.085030 26 C 3.736023 7.974326 9.821191 4.831787 6.818831 27 C 2.841346 6.461835 8.566257 4.832338 5.546896 28 C 4.873834 8.821042 10.747633 3.509328 7.912092 29 C 4.223942 7.475602 9.609739 3.509784 6.841075 30 C 5.069638 8.599613 10.652105 2.595178 7.922588 31 C 6.470779 9.730598 11.798729 1.159995 9.244073 32 H 3.327951 4.961058 5.978747 10.940140 2.140765 33 H 2.963722 2.720385 4.198923 9.368151 2.164691 34 H 3.990875 3.305023 3.917091 10.997593 2.197736 35 H 2.808398 5.334566 7.110493 9.347194 2.829943 36 H 4.068595 5.512336 6.830482 11.091658 2.771301 37 H 3.275026 6.411618 7.883656 10.194442 3.500352 38 H 3.769392 1.992605 4.082465 9.652698 1.934928 39 H 5.246960 3.539899 4.826342 11.463891 2.713422 40 H 7.577863 5.922481 5.387743 15.027261 4.725764 41 H 7.554750 5.218161 5.569283 13.929846 4.711396 42 H 6.375056 3.227743 2.152829 12.896962 3.924986 43 H 3.356721 7.350448 8.732440 7.730755 5.807830 44 H 7.161906 2.101101 2.150392 12.001495 4.923955 45 H 4.091001 8.430935 10.131243 5.633759 7.126051 46 H 2.472448 5.646740 7.817623 5.649995 4.744241 47 H 5.836495 9.802082 11.669231 3.492063 8.899976 48 H 4.856362 7.560105 9.748482 3.492509 7.154069 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837938 4.492072 17 C 3.567077 3.638467 1.394848 3.628316 4.912651 18 C 3.672788 4.411614 5.890163 4.293273 2.217671 19 C 4.447783 4.387818 2.448943 4.861005 5.831816 20 C 4.744646 4.798008 2.438514 4.689438 6.168601 21 C 4.829775 2.528394 3.456410 6.032857 5.414048 22 C 3.915460 4.551105 6.181999 4.770536 2.436316 23 C 5.075507 5.073313 2.792492 5.193673 6.529371 24 C 4.941022 5.523456 7.021081 5.352735 3.585955 25 C 5.612396 3.475155 4.082748 6.531269 6.171758 26 C 6.160048 6.702973 8.326555 6.588479 4.722501 27 C 5.225904 5.710149 7.008903 5.442221 4.126466 28 C 7.353927 7.816609 9.424305 7.674054 5.972484 29 C 6.587288 6.980519 8.277386 6.710100 5.511159 30 C 7.538319 7.938240 9.403750 7.727723 6.302813 31 C 8.919026 9.261870 10.705484 9.041725 7.719918 32 H 1.093368 2.820442 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624547 34 H 2.746430 1.088995 2.863236 4.224681 3.072405 35 H 2.167554 4.191487 3.541535 1.090542 2.755609 36 H 2.171109 4.245528 2.704382 1.092563 3.447506 37 H 2.163675 4.706014 4.018086 1.092474 2.726290 38 H 3.224477 2.424251 2.713648 3.780718 3.754852 39 H 3.754687 3.880222 2.130412 3.633858 4.938889 40 H 5.160679 5.067998 3.424297 5.641554 6.474508 41 H 5.625711 5.706006 3.422494 5.392211 7.024275 42 H 4.987968 2.864162 3.752811 6.272089 5.569134 43 H 4.950313 5.421720 7.181565 5.813784 3.495954 44 H 6.467525 4.458265 4.880724 7.254566 7.021151 45 H 6.338550 6.920692 8.607353 6.861644 4.845955 46 H 4.582936 5.062953 6.147814 4.727797 3.726466 47 H 8.289244 8.742347 10.415584 8.629907 6.866055 48 H 7.054463 7.380024 8.513181 7.064681 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796717 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756218 1.390718 8.135580 2.424634 0.000000 21 C 3.512282 4.146554 6.839056 4.231708 4.779646 22 C 6.655567 7.280650 1.367525 8.010990 8.550830 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900561 7.769794 1.475712 9.254079 9.142635 25 C 4.684459 4.172291 7.311648 5.295917 4.835149 26 C 9.124128 9.134328 2.510017 10.489402 10.501573 27 C 8.073747 7.529229 2.484027 9.380214 8.907353 28 C 10.313420 10.123091 3.780479 11.671386 11.503199 29 C 9.392536 8.694767 3.763652 10.680782 10.061238 30 C 10.435010 9.928209 4.269688 11.759730 11.305442 31 C 11.782746 11.147588 5.704849 13.092448 12.514357 32 H 2.751610 3.851136 4.310072 3.981718 4.821362 33 H 4.138240 4.472318 3.619741 5.461278 5.724283 34 H 2.923682 4.160080 4.698834 4.202641 5.157660 35 H 4.564358 3.834105 4.110073 5.586237 4.990226 36 H 3.375664 3.006517 5.356524 4.162635 3.855306 37 H 4.557295 4.631800 4.321662 5.525758 5.585541 38 H 3.997457 2.872340 4.913095 5.045451 4.186699 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839261 2.163305 8.902047 3.399868 1.083115 42 H 3.413528 4.633203 7.090581 4.060048 5.146684 43 H 7.572856 8.317718 2.212360 8.918017 9.575062 44 H 5.568929 4.711320 8.037565 6.063923 5.265376 45 H 9.262040 9.535399 2.740323 10.627924 10.875488 46 H 7.296801 6.558432 2.673268 8.561105 7.928200 47 H 11.252776 11.158094 4.654791 12.618397 12.535919 48 H 9.717872 8.765488 4.630822 10.952271 10.099646 21 22 23 24 25 21 C 0.000000 22 C 6.887870 0.000000 23 C 4.793424 8.844292 0.000000 24 C 7.843005 2.537890 9.783420 0.000000 25 C 2.091290 7.716076 5.337618 8.015735 0.000000 26 C 8.968699 3.031560 11.090656 1.400533 9.218998 27 C 7.911882 3.763486 9.721623 1.400282 7.722799 28 C 9.999155 4.411651 12.189206 2.421700 10.038005 29 C 9.059671 4.946475 10.951975 2.422021 8.678053 30 C 10.041080 5.207924 12.127722 2.794161 9.793666 31 C 11.273078 6.619128 13.399419 4.229344 10.874250 32 H 4.832734 4.221098 4.846601 5.693979 5.970467 33 H 3.238944 3.841585 6.110543 4.617472 3.884540 34 H 2.644525 4.519283 5.146418 5.957395 4.136241 35 H 6.343439 4.880627 5.735282 4.918603 6.513561 36 H 6.019893 5.791770 4.337522 6.413353 6.495723 37 H 6.910565 4.657007 5.955662 5.393445 7.551917 38 H 3.704659 5.656263 5.087344 5.588753 3.184482 39 H 4.595849 7.261605 3.369155 7.389789 4.182834 40 H 4.722240 8.516205 2.161390 9.973714 6.026508 41 H 5.584057 9.420635 2.144255 9.811984 5.308934 42 H 1.080325 6.935630 4.875541 8.213645 3.150650 43 H 7.626889 1.079885 9.814543 2.942672 8.520662 44 H 3.135550 8.553159 5.900937 8.605794 1.080411 45 H 9.184387 2.744556 11.344308 2.162202 9.659455 46 H 7.222080 4.025519 8.807351 2.146585 6.913838 47 H 10.899304 5.074799 13.184724 3.404352 11.000560 48 H 9.327037 5.884768 11.093231 3.404991 8.707480 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149358 8.073740 7.527826 8.391052 33 H 5.757607 4.828372 6.832255 6.066973 6.965580 34 H 7.023562 6.362653 8.230834 7.672746 8.517488 35 H 6.212398 4.762341 7.163772 5.942909 7.048849 36 H 7.669817 6.423105 8.738892 7.661787 8.736560 37 H 6.492476 5.654692 7.606929 6.901318 7.786408 38 H 6.948241 5.177888 7.789924 6.254245 7.489522 39 H 8.782828 6.971211 9.663838 8.044084 9.336610 40 H 11.151023 10.207418 12.381738 11.535244 12.558779 41 H 11.193728 9.449267 12.122596 10.524530 11.819431 42 H 9.271004 8.448531 10.383645 9.653932 10.558267 43 H 2.929456 4.299329 4.257880 5.300027 5.282870 44 H 9.812813 8.162316 10.524541 8.998468 10.153330 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279968 3.311366 0.000000 34 H 9.881794 2.593478 1.778241 0.000000 35 H 8.298195 3.058453 4.283873 4.731155 0.000000 36 H 10.024264 2.492571 4.743947 4.530551 1.775879 37 H 9.105306 2.474347 4.898132 4.856639 1.774418 38 H 8.656538 4.034875 2.572729 3.479123 3.481583 39 H 10.487018 4.307074 4.508512 4.617228 3.520237 40 H 13.918210 4.511744 6.141407 4.678047 6.461733 41 H 12.964787 5.797372 6.571422 6.157464 5.546201 42 H 11.838503 4.756466 3.632030 2.540594 6.742338 43 H 6.622782 5.156423 4.671936 5.293525 5.938730 44 H 11.138743 6.907505 4.774814 5.187907 7.120416 45 H 4.583627 6.828186 6.012242 7.076434 6.644647 46 H 4.597344 5.589881 4.283385 5.827684 3.960810 47 H 2.675813 8.947569 7.746809 9.088845 8.163835 48 H 2.675813 8.060006 6.517738 8.175807 6.188233 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980114 4.815737 0.000000 39 H 3.152692 4.691582 2.393511 0.000000 40 H 4.970417 6.179290 6.022929 4.948349 0.000000 41 H 4.520320 6.286944 4.733634 2.493933 4.298068 42 H 6.245960 7.042940 4.522042 5.253986 4.318954 43 H 6.830347 5.623617 6.644749 8.319432 9.355958 44 H 7.183446 8.308052 3.708323 4.557415 6.825438 45 H 7.949698 6.655114 7.500168 9.294540 11.201778 46 H 5.631664 5.100300 4.219324 5.944361 9.440615 47 H 9.706802 8.492865 8.836186 10.724673 13.291490 48 H 7.932229 7.349054 6.309653 8.009351 11.864016 41 42 43 44 45 41 H 0.000000 42 H 6.041817 0.000000 43 H 10.463838 7.606685 0.000000 44 H 5.539510 4.166573 9.360730 0.000000 45 H 11.637237 9.364792 2.295262 10.335000 0.000000 46 H 8.426143 7.827985 4.765973 7.323273 4.294927 47 H 13.175611 11.237191 4.714647 11.497354 2.454826 48 H 10.460100 10.014870 6.315956 8.904684 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240785475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819618417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1995 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3165. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2315 1750. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000608 -0.000003514 -0.000002241 2 9 0.000000402 -0.000002278 -0.000000364 3 9 -0.000000367 0.000001997 0.000000447 4 8 -0.000000260 0.000001750 0.000000602 5 7 0.000000118 -0.000000859 0.000003351 6 7 0.000000132 -0.000000315 -0.000001651 7 7 0.000000087 0.000000514 0.000004107 8 7 0.000000263 -0.000000744 0.000005737 9 7 -0.000000392 0.000001911 -0.000000534 10 6 -0.000000018 0.000000168 0.000000114 11 6 -0.000000064 -0.000000361 -0.000001797 12 6 0.000000236 -0.000001293 0.000001485 13 6 -0.000000149 0.000000660 0.000000306 14 6 -0.000000275 0.000001149 -0.000003074 15 6 0.000000216 -0.000001242 -0.000001854 16 6 0.000000068 -0.000000549 -0.000000127 17 6 -0.000000412 0.000002388 0.000000582 18 6 0.000000153 -0.000001577 -0.000001771 19 6 0.000000028 -0.000000154 0.000000020 20 6 -0.000000488 0.000002872 0.000000667 21 6 0.000000444 -0.000001739 0.000004167 22 6 0.000000520 -0.000003237 -0.000002177 23 6 -0.000000217 0.000001585 0.000000442 24 6 0.000000124 -0.000000811 -0.000001559 25 6 -0.000000050 0.000000635 0.000005549 26 6 0.000000212 -0.000001769 -0.000002029 27 6 -0.000000182 0.000000875 -0.000000798 28 6 0.000000153 -0.000001158 -0.000001643 29 6 -0.000000422 0.000001642 -0.000000626 30 6 -0.000000218 0.000000586 -0.000001001 31 6 -0.000000003 0.000001433 -0.000000906 32 1 0.000000189 -0.000001396 -0.000002153 33 1 0.000000292 -0.000001480 0.000001609 34 1 0.000000476 -0.000002574 0.000001107 35 1 -0.000000435 0.000002179 -0.000002712 36 1 -0.000000369 0.000001750 -0.000003040 37 1 -0.000000216 0.000000698 -0.000004425 38 1 -0.000000232 0.000001750 0.000001927 39 1 -0.000000582 0.000003360 0.000000804 40 1 0.000000208 -0.000001158 -0.000000188 41 1 -0.000000720 0.000004207 0.000000944 42 1 0.000000587 -0.000002826 0.000003729 43 1 0.000000681 -0.000004373 -0.000002336 44 1 -0.000000137 0.000001625 0.000006564 45 1 0.000000496 -0.000003095 -0.000002654 46 1 -0.000000286 0.000001682 -0.000000439 47 1 0.000000302 -0.000001872 -0.000002172 48 1 -0.000000500 0.000002955 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000051 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -5.00D-12 DEPred=-2.60D-11 R= 1.92D-01 Trust test= 1.92D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.09503804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84319 -0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75744 0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35575 0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05842 -0.00000 0.00000 0.00000 0.00000 1.05842 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 0.00000 0.00001 0.00001 1.97339 D14 -2.22345 -0.00000 0.00000 0.00000 0.00000 -2.22344 D15 -0.16032 0.00000 0.00000 0.00000 0.00000 -0.16032 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02903 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98702 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 -0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22536 D36 1.17485 0.00000 0.00000 0.00000 0.00000 1.17485 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89099 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06359 0.00000 0.00000 0.00001 0.00001 0.06360 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99928 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96993 -0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16521 0.00000 0.00000 0.00001 0.00001 2.16522 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93001 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17094 D66 0.95996 0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10474 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02618 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12333 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92629 0.00000 0.00000 0.00005 0.00005 -2.92623 D90 0.21693 0.00000 0.00000 0.00005 0.00005 0.21699 D91 0.22998 0.00000 0.00000 0.00006 0.00006 0.23003 D92 -2.90999 0.00000 0.00000 0.00006 0.00006 -2.90993 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.605689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701272 2.596200 2 9 0 -3.549679 -0.999916 1.766504 3 9 0 -6.991859 -0.956908 -1.398995 4 8 0 -0.814833 0.236502 -1.265628 5 7 0 -2.119228 2.019142 0.700665 6 7 0 1.555783 -1.052668 0.249856 7 7 0 -1.848965 2.725760 -0.421617 8 7 0 -3.658793 3.572170 0.623459 9 7 0 8.633197 0.990267 -1.670473 10 6 0 -1.514159 -0.222358 -0.134570 11 6 0 -0.878712 -1.580832 0.288850 12 6 0 -1.367224 0.817535 1.004038 13 6 0 -2.998766 -0.433031 -0.467693 14 6 0 -0.818966 -2.561865 -0.886504 15 6 0 0.489512 -1.408366 0.897828 16 6 0 -3.943041 -0.806147 0.487329 17 6 0 -3.470921 -0.247464 -1.767014 18 6 0 2.659042 -0.984253 1.074822 19 6 0 -5.286133 -0.988474 0.208144 20 6 0 -4.810077 -0.419779 -2.100276 21 6 0 -3.203819 2.529786 1.300497 22 6 0 2.417612 -1.300352 2.383224 23 6 0 -5.695393 -0.787380 -1.100661 24 6 0 3.954095 -0.573979 0.498421 25 6 0 -2.799296 3.644588 -0.422022 26 6 0 5.152290 -0.726673 1.207299 27 6 0 3.990529 -0.016923 -0.785771 28 6 0 6.357728 -0.323988 0.655544 29 6 0 5.190567 0.387264 -1.349099 30 6 0 6.379785 0.236101 -0.627248 31 6 0 7.625989 0.652902 -1.204314 32 1 0 -1.530190 -1.997604 1.061722 33 1 0 -0.313078 1.081632 1.107565 34 1 0 -1.735267 0.429404 1.952620 35 1 0 -0.160359 -2.178905 -1.666799 36 1 0 -1.815128 -2.714670 -1.308412 37 1 0 -0.436404 -3.527071 -0.546617 38 1 0 -1.012762 1.183297 -1.366106 39 1 0 -2.758127 0.033392 -2.532443 40 1 0 -5.983029 -1.274974 0.985274 41 1 0 -5.163980 -0.273292 -3.113406 42 1 0 -3.613166 2.120689 2.212734 43 1 0 3.102531 -1.307173 3.218084 44 1 0 -2.866918 4.390542 -1.200654 45 1 0 5.152802 -1.174371 2.194814 46 1 0 3.064242 0.097305 -1.336071 47 1 0 7.280736 -0.447005 1.210428 48 1 0 5.210222 0.820233 -2.342754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755385 4.676626 0.000000 4 O 4.599881 4.266373 6.292667 0.000000 5 N 5.073754 3.506696 6.083418 2.957288 0.000000 6 N 2.560114 5.326232 8.705749 3.094911 4.810919 7 N 5.960645 4.643378 6.400521 2.824568 1.353465 8 N 7.159261 4.714067 5.975968 4.773200 2.188177 9 N 9.348024 12.813903 15.748256 9.486693 11.058730 10 C 3.851065 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107248 6.372493 2.392318 3.829919 12 C 3.663075 2.940679 6.368653 2.407097 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855135 14 C 3.920858 4.115207 6.398682 2.823935 5.019502 15 C 1.745042 4.151686 7.839013 3.014540 4.311868 16 C 5.234252 1.352246 3.588348 3.734389 3.369579 17 C 6.251325 3.613604 3.610506 2.745981 3.613033 18 C 2.534341 6.247151 9.962952 4.362999 5.656168 19 C 6.542587 2.333214 2.343799 4.864678 4.395181 20 C 7.400044 4.108181 2.353821 4.133922 4.586314 21 C 5.942897 3.577090 5.813221 4.189439 1.340483 22 C 1.715557 6.006594 10.146984 5.111237 5.867960 23 C 7.497703 3.587464 1.341106 4.989531 4.889816 24 C 3.981608 7.622079 11.115788 5.148925 6.606847 25 C 7.097840 5.188847 6.301256 4.032965 2.089257 26 C 4.705625 8.724199 12.422807 6.530669 7.789169 27 C 4.968937 8.020918 11.039586 4.835907 6.609401 28 C 6.079611 9.992388 13.521582 7.446521 8.794945 29 C 6.287197 9.382066 12.256459 6.007872 7.765156 30 C 6.759432 10.288442 13.446922 7.222884 8.784975 31 C 8.190467 11.681315 14.707510 8.451309 10.023213 32 H 2.775270 2.360177 6.080132 3.304471 4.075730 33 H 3.334514 3.904181 7.419205 2.568667 2.075251 34 H 3.346097 2.317259 6.386466 3.352839 2.059632 35 H 4.387970 4.966395 6.945098 2.534456 5.202466 36 H 4.787568 3.924814 5.467767 3.116382 5.151489 37 H 3.827521 4.629203 7.092691 3.850281 5.928581 38 H 5.212934 4.584279 6.350682 0.972467 2.488864 39 H 6.458472 4.491684 4.493316 2.328619 3.847646 40 H 6.948998 2.570442 2.608379 5.836212 5.085387 41 H 8.352863 5.191095 2.597629 4.752815 5.391930 42 H 5.822981 3.152987 5.825097 4.845599 2.128031 43 H 2.452442 6.815673 11.105711 6.150801 6.683452 44 H 8.043888 6.190899 6.756456 4.633716 3.130111 45 H 4.439284 8.714761 12.667105 7.041157 8.081672 46 H 4.898201 7.387410 10.111404 3.882211 5.891528 47 H 6.780242 10.858768 14.518129 8.493308 9.731447 48 H 7.108246 9.845548 12.366879 6.148352 8.026245 6 7 8 9 10 6 N 0.000000 7 N 5.130273 0.000000 8 N 6.980008 2.254789 0.000000 9 N 7.612558 10.698004 12.767982 0.000000 10 C 3.203395 2.980921 4.424082 10.334326 0.000000 11 C 2.491434 4.471340 5.864660 10.046189 1.558373 12 C 3.551115 2.430203 3.603352 10.353321 1.548998 13 C 4.652176 3.361863 4.203318 11.780281 1.536037 14 C 3.034539 5.407031 6.926109 10.127963 2.553819 15 C 1.297429 4.929544 6.487639 8.869567 2.546990 16 C 5.509467 4.205437 4.389645 12.885844 2.574303 17 C 5.475753 3.644296 4.509907 12.167619 2.548415 18 C 1.379286 6.027076 7.802548 6.864830 4.411204 19 C 6.842344 5.099633 4.860061 14.184229 3.864217 20 C 6.815266 4.634705 4.967881 13.523852 3.842662 21 C 6.049101 2.199935 1.323611 12.300883 3.533930 22 C 2.314164 6.502337 7.985045 7.766137 4.791678 23 C 7.380639 5.253405 5.111361 14.449679 4.328430 24 C 2.458217 6.738713 8.669617 5.389338 5.515988 25 C 6.440679 1.321883 1.355364 11.802794 4.085031 26 C 3.736019 7.974348 9.821207 4.831787 6.818834 27 C 2.841352 6.461781 8.566192 4.832338 5.546878 28 C 4.873831 8.821056 10.747640 3.509328 7.912093 29 C 4.223946 7.475546 9.609672 3.509785 6.841058 30 C 5.069638 8.599593 10.652073 2.595179 7.922579 31 C 6.470779 9.730575 11.798694 1.159995 9.244065 32 H 3.327952 4.961056 5.978746 10.940142 2.140764 33 H 2.963704 2.720386 4.198922 9.368121 2.164691 34 H 3.990858 3.305023 3.917091 10.997564 2.197736 35 H 2.808402 5.334567 7.110498 9.347208 2.829943 36 H 4.068599 5.512334 6.830490 11.091670 2.771301 37 H 3.275034 6.411618 7.883659 10.194462 3.500352 38 H 3.769389 1.992608 4.082471 9.652690 1.934928 39 H 5.246955 3.539916 4.826372 11.463894 2.713423 40 H 7.577859 5.922474 5.387744 15.027255 4.725765 41 H 7.554745 5.218176 5.569320 13.929850 4.711396 42 H 6.375038 3.227743 2.152829 12.896920 3.924988 43 H 3.356721 7.350461 8.732443 7.730749 5.807834 44 H 7.161899 2.101102 2.150393 12.001468 4.923956 45 H 4.090992 8.430983 10.131289 5.633760 7.126060 46 H 2.472459 5.646645 7.817522 5.649997 4.744212 47 H 5.836490 9.802115 11.669259 3.492061 8.899981 48 H 4.856368 7.560021 9.748385 3.492511 7.154046 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526743 2.528208 0.000000 14 C 1.532140 3.910892 3.075526 0.000000 15 C 1.507526 2.900583 3.870918 2.495299 0.000000 16 C 3.166961 3.088392 1.393893 3.837943 4.492071 17 C 3.567070 3.638473 1.394848 3.628307 4.912647 18 C 3.672787 4.411606 5.890160 4.293274 2.217670 19 C 4.447781 4.387820 2.448943 4.861007 5.831813 20 C 4.744639 4.798015 2.438515 4.689429 6.168596 21 C 4.829775 2.528393 3.456418 6.032860 5.414044 22 C 3.915459 4.551107 6.181999 4.770532 2.436316 23 C 5.075502 5.073319 2.792492 5.193669 6.529367 24 C 4.941022 5.523441 7.021077 5.352740 3.585954 25 C 5.612396 3.475156 4.082750 6.531271 6.171759 26 C 6.160043 6.702981 8.326556 6.588463 4.722497 27 C 5.225910 5.710101 7.008892 5.442253 4.126468 28 C 7.353923 7.816610 9.424305 7.674043 5.972482 29 C 6.587293 6.980473 8.277375 6.710130 5.511161 30 C 7.538320 7.938217 9.403744 7.727732 6.302812 31 C 8.919027 9.261846 10.705479 9.041737 7.719918 32 H 1.093368 2.820442 2.635092 2.149376 2.110275 33 H 2.842349 1.091645 3.462450 4.184173 2.624544 34 H 2.746427 1.088995 2.863239 4.224680 3.072397 35 H 2.167554 4.191485 3.541537 1.090542 2.755608 36 H 2.171109 4.245529 2.704383 1.092563 3.447505 37 H 2.163675 4.706013 4.018085 1.092474 2.726289 38 H 3.224478 2.424254 2.713646 3.780716 3.754856 39 H 3.754679 3.880231 2.130412 3.633844 4.938885 40 H 5.160679 5.067999 3.424297 5.641559 6.474506 41 H 5.625702 5.706015 3.422495 5.392198 7.024270 42 H 4.987967 2.864160 3.752820 6.272092 5.569127 43 H 4.950313 5.421724 7.181566 5.813780 3.495954 44 H 6.467526 4.458265 4.880725 7.254568 7.021153 45 H 6.338539 6.920720 8.607356 6.861609 4.845947 46 H 4.582947 5.062878 6.147797 4.727854 3.726472 47 H 8.289238 8.742361 10.415587 8.629886 6.866051 48 H 7.054472 7.379960 8.513167 7.064727 6.144358 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630563 6.796715 0.000000 19 C 1.383865 2.783045 7.992306 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512284 4.146575 6.839045 4.231716 4.779671 22 C 6.655566 7.280650 1.367524 8.010988 8.550829 23 C 2.364911 2.384075 8.635281 1.385967 1.384972 24 C 7.900556 7.769792 1.475711 9.254074 9.142632 25 C 4.684454 4.172307 7.311646 5.295916 4.835168 26 C 9.124129 9.134328 2.510017 10.489401 10.501571 27 C 8.073735 7.529224 2.484027 9.380204 8.907350 28 C 10.313419 10.123091 3.780478 11.671384 11.503199 29 C 9.392523 8.694763 3.763651 10.680773 10.061236 30 C 10.435003 9.928207 4.269687 11.759723 11.305441 31 C 11.782739 11.147587 5.704848 13.092442 12.514357 32 H 2.751608 3.851126 4.310072 3.981713 4.821351 33 H 4.138240 4.472322 3.619731 5.461279 5.724289 34 H 2.923684 4.160087 4.698820 4.202645 5.157668 35 H 4.564364 3.834100 4.110074 5.586242 4.990221 36 H 3.375672 3.006505 5.356524 4.162640 3.855294 37 H 4.557299 4.631790 4.321664 5.525758 5.585529 38 H 3.997454 2.872342 4.913099 5.045449 4.186700 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865430 8.647424 1.082440 3.409955 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413533 4.633225 7.090564 4.060061 5.146711 43 H 7.572855 8.317719 2.212359 8.918015 9.575061 44 H 5.568923 4.711335 8.037564 6.063920 5.265394 45 H 9.262044 9.535399 2.740322 10.627924 10.875485 46 H 7.296782 6.558424 2.673267 8.561091 7.928196 47 H 11.252779 11.158096 4.654791 12.618398 12.535919 48 H 9.717855 8.765483 4.630822 10.952259 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887869 0.000000 23 C 4.793443 8.844289 0.000000 24 C 7.842985 2.537889 9.783416 0.000000 25 C 2.091291 7.716085 5.337628 8.015723 0.000000 26 C 8.968710 3.031563 11.090654 1.400533 9.219020 27 C 7.911819 3.763480 9.721618 1.400282 7.722739 28 C 9.999158 4.411652 12.189205 2.421700 10.038019 29 C 9.059607 4.946470 10.951970 2.422021 8.677992 30 C 10.041048 5.207921 12.127719 2.794160 9.793642 31 C 11.273043 6.619125 13.399417 4.229344 10.874223 32 H 4.832733 4.221098 4.846593 5.693980 5.970465 33 H 3.238943 3.841591 6.110547 4.617453 3.884541 34 H 2.644525 4.519278 5.146425 5.957375 4.136241 35 H 6.343443 4.880623 5.735282 4.918608 6.513565 36 H 6.019900 5.791767 4.337518 6.413357 6.495724 37 H 6.910566 4.657001 5.955656 5.393454 7.551918 38 H 3.704664 5.656275 5.087344 5.588752 3.184486 39 H 4.595874 7.261607 3.369154 7.389788 4.182858 40 H 4.722243 8.516201 2.161390 9.973709 6.026502 41 H 5.584086 9.420633 2.144255 9.811983 5.308960 42 H 1.080325 6.935623 4.875564 8.213620 3.150650 43 H 7.626889 1.079885 9.814541 2.942669 8.520673 44 H 3.135550 8.553169 5.900945 8.605786 1.080411 45 H 9.184427 2.744565 11.344305 2.162201 9.659506 46 H 7.221983 4.025510 8.807344 2.146585 6.913738 47 H 10.899325 5.074803 13.184723 3.404352 11.000595 48 H 9.326947 5.884762 11.093226 3.404991 8.707386 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788424 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454141 1.435184 32 H 6.803823 6.149363 8.073737 7.527831 8.391053 33 H 5.757618 4.828310 6.832257 6.066915 6.965552 34 H 7.023565 6.362604 8.230830 7.672698 8.517461 35 H 6.212380 4.762379 7.163760 5.942943 7.048858 36 H 7.669802 6.423134 8.738882 7.661816 8.736569 37 H 6.492454 5.654739 7.606916 6.901363 7.786424 38 H 6.948256 5.177860 7.789935 6.254218 7.489515 39 H 8.782828 6.971209 9.663839 8.044083 9.336610 40 H 11.151021 10.207407 12.381736 11.535233 12.558772 41 H 11.193725 9.449267 12.122595 10.524531 11.819432 42 H 9.271008 8.448467 10.383641 9.653866 10.558230 43 H 2.929462 4.299318 4.257883 5.300016 5.282865 44 H 9.812840 8.162258 10.524559 8.998407 10.153309 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797741 0.000000 33 H 8.279938 3.311368 0.000000 34 H 9.881765 2.593477 1.778241 0.000000 35 H 8.298207 3.058453 4.283868 4.731153 0.000000 36 H 10.024274 2.492571 4.743945 4.530553 1.775879 37 H 9.105324 2.474347 4.898129 4.856637 1.774418 38 H 8.656530 4.034874 2.572730 3.479125 3.481581 39 H 10.487020 4.307064 4.508518 4.617235 3.520227 40 H 13.918203 4.511742 6.141408 4.678050 6.461739 41 H 12.964790 5.797359 6.571428 6.157473 5.546193 42 H 11.838463 4.756464 3.632026 2.540592 6.742341 43 H 6.622776 5.156423 4.671944 5.293523 5.938725 44 H 11.138719 6.907503 4.774815 5.187908 7.120420 45 H 4.583628 6.828177 6.012280 7.076457 6.644609 46 H 4.597345 5.589890 4.283287 5.827612 3.960880 47 H 2.675812 8.947564 7.746827 9.088853 8.163811 48 H 2.675813 8.060014 6.517659 8.175745 6.188286 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980109 4.815736 0.000000 39 H 3.152673 4.691567 2.393517 0.000000 40 H 4.970425 6.179294 6.022926 4.948348 0.000000 41 H 4.520303 6.286927 4.733637 2.493933 4.298068 42 H 6.245968 7.042941 4.522046 5.254009 4.318963 43 H 6.830343 5.623610 6.644763 8.319435 9.355955 44 H 7.183447 8.308054 3.708327 4.557439 6.825431 45 H 7.949665 6.655063 7.500195 9.294539 11.201779 46 H 5.631716 5.100379 4.219270 5.944356 9.440599 47 H 9.706782 8.492836 8.836205 10.724674 13.291490 48 H 7.932273 7.349119 6.309611 8.009350 11.864002 41 42 43 44 45 41 H 0.000000 42 H 6.041849 0.000000 43 H 10.463837 7.606678 0.000000 44 H 5.539536 4.166574 9.360743 0.000000 45 H 11.637230 9.364824 2.295284 10.335055 0.000000 46 H 8.426144 7.827891 4.765958 7.323174 4.294926 47 H 13.175609 11.237205 4.714655 11.497394 2.454828 48 H 10.460104 10.014781 6.315943 8.904588 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478158 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627176 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242619894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821452867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2444 948. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000003537 -0.000002515 2 9 0.000000338 -0.000002258 -0.000000374 3 9 -0.000000479 0.000002026 0.000000414 4 8 -0.000000503 0.000001763 0.000000461 5 7 -0.000000007 -0.000000902 0.000003223 6 7 -0.000000228 -0.000000628 -0.000001393 7 7 0.000000134 0.000000457 0.000003929 8 7 0.000000015 -0.000001019 0.000005384 9 7 -0.000000461 0.000001891 -0.000000563 10 6 -0.000000059 0.000000111 0.000000532 11 6 0.000000133 -0.000000283 -0.000001677 12 6 0.000000264 -0.000001336 0.000001271 13 6 -0.000000094 0.000000722 0.000000047 14 6 -0.000000252 0.000001061 -0.000003146 15 6 0.000000275 -0.000001142 -0.000001875 16 6 0.000000387 -0.000000528 0.000000103 17 6 -0.000000430 0.000002476 0.000000583 18 6 0.000000270 -0.000001334 -0.000001774 19 6 -0.000000282 -0.000000163 -0.000000173 20 6 -0.000000460 0.000002848 0.000000652 21 6 0.000000650 -0.000001532 0.000004301 22 6 0.000000631 -0.000003340 -0.000002076 23 6 -0.000000033 0.000001544 0.000000566 24 6 0.000000160 -0.000000897 -0.000001557 25 6 0.000000175 0.000000660 0.000006036 26 6 0.000000378 -0.000001667 -0.000002114 27 6 -0.000000187 0.000000932 -0.000000958 28 6 -0.000000036 -0.000001060 -0.000001915 29 6 -0.000000005 0.000001499 -0.000000339 30 6 -0.000000036 0.000000693 -0.000001201 31 6 -0.000000357 0.000001325 -0.000000642 32 1 0.000000266 -0.000001440 -0.000002127 33 1 0.000000273 -0.000001473 0.000001608 34 1 0.000000436 -0.000002523 0.000001033 35 1 -0.000000465 0.000002157 -0.000002663 36 1 -0.000000389 0.000001725 -0.000003062 37 1 -0.000000218 0.000000693 -0.000004468 38 1 -0.000000220 0.000001880 0.000001909 39 1 -0.000000494 0.000003440 0.000000831 40 1 0.000000255 -0.000001183 -0.000000153 41 1 -0.000000742 0.000004239 0.000000958 42 1 0.000000463 -0.000002800 0.000003790 43 1 0.000000766 -0.000004368 -0.000002302 44 1 -0.000000160 0.000001625 0.000006564 45 1 0.000000465 -0.000003053 -0.000002518 46 1 -0.000000307 0.000001616 -0.000000472 47 1 0.000000262 -0.000001808 -0.000002113 48 1 -0.000000530 0.000002894 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000082 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 2.05D-11 DEPred=-2.61D-11 R=-7.85D-01 Trust test=-7.85D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.20307265D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987523D-03 Quartic linear search produced a step of -0.70397. Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 0.00000 2.11332 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00000 0.00000 0.00001 -2.84318 D6 -0.75744 0.00000 0.00001 0.00000 0.00001 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00001 1.35575 D8 3.03744 0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02794 D11 1.05842 -0.00000 -0.00000 -0.00000 -0.00000 1.05842 D12 3.12154 -0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97339 -0.00000 -0.00000 -0.00000 -0.00001 1.97338 D14 -2.22344 -0.00000 -0.00000 -0.00000 -0.00001 -2.22345 D15 -0.16032 -0.00000 -0.00000 -0.00000 -0.00001 -0.16032 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11910 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 -0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00000 -2.98702 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82030 D35 1.22536 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 -0.00000 -0.00000 -0.00000 1.17485 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89099 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06360 0.00000 -0.00001 -0.00000 -0.00001 0.06359 D50 1.14877 -0.00000 -0.00000 -0.00000 -0.00000 1.14877 D51 -1.99927 -0.00000 -0.00001 -0.00000 -0.00001 -1.99928 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00001 -0.96993 D53 2.16522 -0.00000 -0.00001 -0.00000 -0.00001 2.16521 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 -0.00001 0.00000 -0.00001 1.93000 D64 -1.22226 -0.00000 -0.00001 0.00000 -0.00001 -1.22227 D65 -2.17094 -0.00000 -0.00001 0.00000 -0.00001 -2.17095 D66 0.95997 -0.00000 -0.00001 0.00000 -0.00001 0.95997 D67 -0.10474 -0.00000 -0.00001 0.00000 -0.00001 -0.10475 D68 3.02618 -0.00000 -0.00001 0.00000 -0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13088 -0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 0.00000 -3.13278 D74 0.01624 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12333 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92623 -0.00000 -0.00004 -0.00000 -0.00004 -2.92627 D90 0.21699 -0.00000 -0.00004 -0.00000 -0.00004 0.21695 D91 0.23003 -0.00000 -0.00004 -0.00000 -0.00005 0.22999 D92 -2.90993 -0.00000 -0.00004 -0.00000 -0.00004 -2.90998 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.648653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701268 2.596199 2 9 0 -3.549681 -0.999942 1.766497 3 9 0 -6.991857 -0.956900 -1.399006 4 8 0 -0.814834 0.236515 -1.265619 5 7 0 -2.119238 2.019139 0.700678 6 7 0 1.555786 -1.052666 0.249856 7 7 0 -1.848968 2.725765 -0.421597 8 7 0 -3.658811 3.572160 0.623467 9 7 0 8.633202 0.990246 -1.670487 10 6 0 -1.514160 -0.222355 -0.134564 11 6 0 -0.878709 -1.580829 0.288849 12 6 0 -1.367232 0.817533 1.004049 13 6 0 -2.998766 -0.433029 -0.467692 14 6 0 -0.818961 -2.561855 -0.886511 15 6 0 0.489514 -1.408363 0.897827 16 6 0 -3.943041 -0.806158 0.487324 17 6 0 -3.470920 -0.247445 -1.767011 18 6 0 2.659046 -0.984251 1.074821 19 6 0 -5.286132 -0.988485 0.208135 20 6 0 -4.810075 -0.419757 -2.100277 21 6 0 -3.203837 2.529774 1.300504 22 6 0 2.417614 -1.300349 2.383223 23 6 0 -5.695392 -0.787374 -1.100668 24 6 0 3.954099 -0.573982 0.498419 25 6 0 -2.799303 3.644589 -0.422005 26 6 0 5.152289 -0.726629 1.207315 27 6 0 3.990540 -0.016975 -0.785795 28 6 0 6.357727 -0.323950 0.655558 29 6 0 5.190579 0.387207 -1.349126 30 6 0 6.379790 0.236089 -0.627255 31 6 0 7.625995 0.652886 -1.204324 32 1 0 -1.530185 -1.997608 1.061719 33 1 0 -0.313088 1.081632 1.107583 34 1 0 -1.735280 0.429396 1.952627 35 1 0 -0.160356 -2.178889 -1.666805 36 1 0 -1.815123 -2.714662 -1.308419 37 1 0 -0.436395 -3.527062 -0.546630 38 1 0 -1.012760 1.183311 -1.366088 39 1 0 -2.758126 0.033424 -2.532436 40 1 0 -5.983029 -1.274996 0.985261 41 1 0 -5.163978 -0.273258 -3.113405 42 1 0 -3.613192 2.120671 2.212734 43 1 0 3.102533 -1.307172 3.218084 44 1 0 -2.866921 4.390548 -1.200633 45 1 0 5.152797 -1.174286 2.194849 46 1 0 3.064258 0.097220 -1.336110 47 1 0 7.280730 -0.446932 1.210457 48 1 0 5.210238 0.820138 -2.342797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755390 4.676627 0.000000 4 O 4.599877 4.266373 6.292666 0.000000 5 N 5.073751 3.506706 6.083411 2.957286 0.000000 6 N 2.560114 5.326235 8.705752 3.094914 4.810928 7 N 5.960637 4.643391 6.400520 2.824566 1.353465 8 N 7.159260 4.714079 5.975949 4.773193 2.188177 9 N 9.348026 12.813913 15.748256 9.486697 11.058753 10 C 3.851062 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107243 6.372497 2.392318 3.829919 12 C 3.663072 2.940684 6.368648 2.407097 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855133 14 C 3.920862 4.115198 6.398685 2.823936 5.019502 15 C 1.745042 4.151686 7.839016 3.014539 4.311870 16 C 5.234253 1.352246 3.588348 3.734388 3.369582 17 C 6.251326 3.613604 3.610506 2.745979 3.613022 18 C 2.534341 6.247155 9.962956 4.362999 5.656176 19 C 6.542590 2.333214 2.343799 4.864677 4.395181 20 C 7.400047 4.108181 2.353821 4.133921 4.586302 21 C 5.942897 3.577102 5.813204 4.189434 1.340483 22 C 1.715558 6.006597 10.146988 5.111235 5.867963 23 C 7.497706 3.587464 1.341106 4.989529 4.889809 24 C 3.981609 7.622085 11.115791 5.148928 6.606861 25 C 7.097835 5.188861 6.301249 4.032960 2.089257 26 C 4.705624 8.724200 12.422810 6.530666 7.789161 27 C 4.968940 8.020932 11.039589 4.835918 6.609444 28 C 6.079611 9.992391 13.521584 7.446520 8.794944 29 C 6.287199 9.382080 12.256461 6.007883 7.765199 30 C 6.759434 10.288451 13.446924 7.222889 8.784996 31 C 8.190469 11.681325 14.707512 8.451314 10.023235 32 H 2.775270 2.360172 6.080139 3.304471 4.075731 33 H 3.334506 3.904184 7.419202 2.568669 2.075251 34 H 3.346099 2.317262 6.386459 3.352839 2.059632 35 H 4.387973 4.966387 6.945097 2.534456 5.202464 36 H 4.787570 3.924801 5.467770 3.116385 5.151488 37 H 3.827527 4.629194 7.092697 3.850282 5.928582 38 H 5.212925 4.584283 6.350684 0.972467 2.488859 39 H 6.458473 4.491685 4.493316 2.328616 3.847631 40 H 6.949001 2.570441 2.608380 5.836211 5.085390 41 H 8.352867 5.191095 2.597629 4.752814 5.391915 42 H 5.822987 3.152996 5.825074 4.845595 2.128032 43 H 2.452442 6.815677 11.105716 6.150798 6.683455 44 H 8.043881 6.190913 6.756452 4.633710 3.130111 45 H 4.439283 8.714757 12.667109 7.041151 8.081646 46 H 4.898205 7.387430 10.111408 3.882232 5.891596 47 H 6.780241 10.858767 14.518131 8.493304 9.731433 48 H 7.108249 9.845566 12.366880 6.148368 8.026305 6 7 8 9 10 6 N 0.000000 7 N 5.130277 0.000000 8 N 6.980016 2.254789 0.000000 9 N 7.612557 10.698020 12.768010 0.000000 10 C 3.203400 2.980921 4.424079 10.334333 0.000000 11 C 2.491434 4.471340 5.864658 10.046188 1.558374 12 C 3.551125 2.430203 3.603352 10.353341 1.548998 13 C 4.652179 3.361866 4.203311 11.780285 1.536037 14 C 3.034536 5.407031 6.926104 10.127953 2.553819 15 C 1.297429 4.929543 6.487640 8.869567 2.546991 16 C 5.509470 4.205444 4.389646 12.885849 2.574302 17 C 5.475756 3.644289 4.509885 12.167620 2.548415 18 C 1.379286 6.027078 7.802557 6.864831 4.411207 19 C 6.842347 5.099639 4.860057 14.184234 3.864217 20 C 6.815269 4.634699 4.967856 13.523851 3.842662 21 C 6.049112 2.199935 1.323611 12.300912 3.533927 22 C 2.314163 6.502333 7.985050 7.766140 4.791678 23 C 7.380642 5.253405 5.111344 14.449680 4.328429 24 C 2.458217 6.738720 8.669632 5.389338 5.515993 25 C 6.440684 1.321883 1.355364 11.802814 4.085029 26 C 3.736022 7.974332 9.821199 4.831787 6.818833 27 C 2.841347 6.461819 8.566240 4.832338 5.546892 28 C 4.873834 8.821046 10.747638 3.509329 7.912093 29 C 4.223943 7.475585 9.609721 3.509785 6.841071 30 C 5.069638 8.599607 10.652098 2.595178 7.922586 31 C 6.470779 9.730591 11.798721 1.159995 9.244072 32 H 3.327951 4.961058 5.978747 10.940140 2.140765 33 H 2.963717 2.720384 4.198923 9.368145 2.164691 34 H 3.990872 3.305023 3.917091 10.997588 2.197736 35 H 2.808400 5.334565 7.110491 9.347198 2.829942 36 H 4.068597 5.512336 6.830483 11.091661 2.771301 37 H 3.275028 6.411617 7.883656 10.194446 3.500352 38 H 3.769390 1.992604 4.082463 9.652695 1.934928 39 H 5.246959 3.539902 4.826345 11.463892 2.713422 40 H 7.577861 5.922483 5.387746 15.027260 4.725764 41 H 7.554749 5.218166 5.569288 13.929847 4.711396 42 H 6.375052 3.227743 2.152829 12.896955 3.924985 43 H 3.356721 7.350457 8.732450 7.730754 5.807834 44 H 7.161902 2.101102 2.150392 12.001485 4.923955 45 H 4.090999 8.430948 10.131259 5.633760 7.126055 46 H 2.472451 5.646713 7.817595 5.649996 4.744233 47 H 5.836494 9.802091 11.669242 3.492063 8.899979 48 H 4.856363 7.560080 9.748455 3.492509 7.154063 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900587 3.870919 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837938 4.492072 17 C 3.567075 3.638468 1.394848 3.628314 4.912650 18 C 3.672788 4.411615 5.890163 4.293273 2.217671 19 C 4.447782 4.387819 2.448943 4.861005 5.831815 20 C 4.744644 4.798009 2.438514 4.689435 6.168600 21 C 4.829774 2.528394 3.456411 6.032857 5.414048 22 C 3.915460 4.551111 6.182001 4.770533 2.436316 23 C 5.075505 5.073315 2.792492 5.193671 6.529370 24 C 4.941022 5.523454 7.021081 5.352736 3.585954 25 C 5.612395 3.475155 4.082749 6.531269 6.171758 26 C 6.160047 6.702978 8.326557 6.588474 4.722500 27 C 5.225905 5.710137 7.008900 5.442230 4.126466 28 C 7.353926 7.816612 9.424306 7.674050 5.972484 29 C 6.587290 6.980508 8.277383 6.710108 5.511159 30 C 7.538319 7.938236 9.403749 7.727725 6.302813 31 C 8.919027 9.261866 10.705483 9.041728 7.719918 32 H 1.093368 2.820442 2.635096 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184175 2.624547 34 H 2.746430 1.088995 2.863236 4.224681 3.072405 35 H 2.167554 4.191486 3.541534 1.090542 2.755609 36 H 2.171109 4.245529 2.704382 1.092563 3.447506 37 H 2.163675 4.706014 4.018086 1.092474 2.726289 38 H 3.224477 2.424251 2.713649 3.780717 3.754852 39 H 3.754686 3.880224 2.130411 3.633855 4.938889 40 H 5.160678 5.067998 3.424296 5.641554 6.474508 41 H 5.625709 5.706008 3.422495 5.392208 7.024274 42 H 4.987968 2.864162 3.752810 6.272089 5.569134 43 H 4.950313 5.421727 7.181568 5.813781 3.495954 44 H 6.467525 4.458265 4.880725 7.254565 7.021151 45 H 6.338547 6.920703 8.607355 6.861634 4.845953 46 H 4.582939 5.062934 6.147810 4.727812 3.726467 47 H 8.289243 8.742353 10.415586 8.629901 6.866054 48 H 7.054466 7.380007 8.513178 7.064694 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796717 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512283 4.146556 6.839057 4.231710 4.779649 22 C 6.655569 7.280651 1.367525 8.010991 8.550831 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769795 1.475712 9.254078 9.142635 25 C 4.684460 4.172294 7.311649 5.295920 4.835154 26 C 9.124129 9.134329 2.510017 10.489403 10.501573 27 C 8.073744 7.529228 2.484027 9.380212 8.907352 28 C 10.313420 10.123091 3.780479 11.671386 11.503200 29 C 9.392533 8.694766 3.763652 10.680780 10.061237 30 C 10.435009 9.928209 4.269688 11.759729 11.305442 31 C 11.782745 11.147588 5.704849 13.092447 12.514357 32 H 2.751609 3.851134 4.310072 3.981717 4.821360 33 H 4.138240 4.472319 3.619741 5.461278 5.724285 34 H 2.923682 4.160080 4.698834 4.202641 5.157661 35 H 4.564358 3.834103 4.110073 5.586237 4.990223 36 H 3.375665 3.006515 5.356523 4.162635 3.855304 37 H 4.557295 4.631798 4.321660 5.525757 5.585538 38 H 3.997458 2.872342 4.913096 5.045452 4.186701 39 H 3.350802 1.082976 6.587390 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413527 4.633204 7.090581 4.060049 5.146685 43 H 7.572858 8.317720 2.212360 8.918019 9.575064 44 H 5.568930 4.711324 8.037565 6.063926 5.265381 45 H 9.262042 9.535400 2.740323 10.627925 10.875488 46 H 7.296796 6.558431 2.673268 8.561102 7.928199 47 H 11.252778 11.158095 4.654791 12.618398 12.535920 48 H 9.717867 8.765487 4.630822 10.952268 10.099646 21 22 23 24 25 21 C 0.000000 22 C 6.887877 0.000000 23 C 4.793427 8.844292 0.000000 24 C 7.843003 2.537890 9.783419 0.000000 25 C 2.091291 7.716084 5.337622 8.015732 0.000000 26 C 8.968706 3.031560 11.090656 1.400533 9.219005 27 C 7.911867 3.763485 9.721622 1.400282 7.722782 28 C 9.999160 4.411651 12.189206 2.421700 10.038009 29 C 9.059655 4.946474 10.951974 2.422021 8.678035 30 C 10.041074 5.207923 12.127721 2.794161 9.793659 31 C 11.273071 6.619127 13.399419 4.229344 10.874242 32 H 4.832734 4.221098 4.846599 5.693979 5.970467 33 H 3.238945 3.841592 6.110544 4.617470 3.884540 34 H 2.644526 4.519288 5.146419 5.957393 4.136241 35 H 6.343438 4.880624 5.735280 4.918604 6.513560 36 H 6.019893 5.791768 4.337520 6.413354 6.495723 37 H 6.910565 4.657001 5.955660 5.393446 7.551916 38 H 3.704658 5.656268 5.087346 5.588753 3.184480 39 H 4.595851 7.261607 3.369155 7.389789 4.182837 40 H 4.722241 8.516205 2.161390 9.973713 6.026510 41 H 5.584060 9.420636 2.144255 9.811985 5.308940 42 H 1.080325 6.935637 4.875542 8.213643 3.150650 43 H 7.626899 1.079885 9.814545 2.942671 8.520672 44 H 3.135550 8.553166 5.900942 8.605791 1.080411 45 H 9.184402 2.744558 11.344308 2.162202 9.659471 46 H 7.222054 4.025517 8.807349 2.146585 6.913809 47 H 10.899314 5.074800 13.184724 3.404352 11.000571 48 H 9.327013 5.884767 11.093230 3.404991 8.707452 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803826 6.149359 8.073739 7.527827 8.391052 33 H 5.757613 4.828357 6.832259 6.066959 6.965575 34 H 7.023567 6.362642 8.230837 7.672735 8.517484 35 H 6.212393 4.762352 7.163768 5.942918 7.048851 36 H 7.669812 6.423113 8.738889 7.661795 8.736562 37 H 6.492468 5.654703 7.606923 6.901329 7.786411 38 H 6.948245 5.177880 7.789927 6.254237 7.489520 39 H 8.782829 6.971211 9.663839 8.044084 9.336611 40 H 11.151023 10.207415 12.381738 11.535241 12.558777 41 H 11.193727 9.449267 12.122596 10.524530 11.819432 42 H 9.271011 8.448517 10.383650 9.653917 10.558261 43 H 2.929457 4.299327 4.257881 5.300024 5.282869 44 H 9.812820 8.162299 10.524545 8.998449 10.153323 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279963 3.311367 0.000000 34 H 9.881789 2.593478 1.778241 0.000000 35 H 8.298199 3.058453 4.283872 4.731155 0.000000 36 H 10.024267 2.492571 4.743946 4.530552 1.775879 37 H 9.105309 2.474347 4.898131 4.856640 1.774418 38 H 8.656535 4.034875 2.572728 3.479122 3.481582 39 H 10.487019 4.307073 4.508513 4.617229 3.520234 40 H 13.918209 4.511743 6.141408 4.678047 6.461733 41 H 12.964788 5.797369 6.571423 6.157465 5.546198 42 H 11.838496 4.756466 3.632030 2.540594 6.742337 43 H 6.622781 5.156422 4.671945 5.293532 5.938727 44 H 11.138735 6.907505 4.774813 5.187907 7.120415 45 H 4.583628 6.828184 6.012255 7.076445 6.644637 46 H 4.597345 5.589883 4.283360 5.827666 3.960829 47 H 2.675813 8.947567 7.746817 9.088851 8.163828 48 H 2.675813 8.060008 6.517718 8.175792 6.188248 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980114 4.815737 0.000000 39 H 3.152689 4.691579 2.393514 0.000000 40 H 4.970417 6.179291 6.022930 4.948349 0.000000 41 H 4.520316 6.286940 4.733637 2.493934 4.298068 42 H 6.245960 7.042940 4.522041 5.253987 4.318955 43 H 6.830344 5.623611 6.644755 8.319435 9.355959 44 H 7.183446 8.308051 3.708322 4.557418 6.825441 45 H 7.949689 6.655098 7.500175 9.294540 11.201779 46 H 5.631679 5.100320 4.219309 5.944360 9.440611 47 H 9.706796 8.492855 8.836190 10.724674 13.291490 48 H 7.932241 7.349070 6.309640 8.009351 11.864012 41 42 43 44 45 41 H 0.000000 42 H 6.041820 0.000000 43 H 10.463840 7.606694 0.000000 44 H 5.539517 4.166574 9.360740 0.000000 45 H 11.637236 9.364807 2.295267 10.335015 0.000000 46 H 8.426143 7.827961 4.765969 7.323244 4.294927 47 H 13.175611 11.237201 4.714648 11.497365 2.454826 48 H 10.460101 10.014847 6.315954 8.904654 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9239522776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8818355764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2865 1257. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003491 -0.000002357 2 9 0.000000395 -0.000002267 -0.000000402 3 9 -0.000000361 0.000002010 0.000000459 4 8 -0.000000291 0.000001644 0.000000580 5 7 0.000000204 -0.000000817 0.000003266 6 7 -0.000000021 -0.000000408 -0.000001611 7 7 0.000000026 0.000000571 0.000004144 8 7 0.000000181 -0.000000731 0.000005675 9 7 -0.000000300 0.000001944 -0.000000589 10 6 -0.000000021 0.000000138 0.000000217 11 6 0.000000030 -0.000000324 -0.000001739 12 6 0.000000253 -0.000001326 0.000001515 13 6 -0.000000103 0.000000691 0.000000204 14 6 -0.000000253 0.000001125 -0.000003084 15 6 0.000000182 -0.000001285 -0.000001859 16 6 0.000000127 -0.000000563 -0.000000011 17 6 -0.000000399 0.000002375 0.000000597 18 6 0.000000264 -0.000001511 -0.000001801 19 6 -0.000000007 -0.000000172 0.000000017 20 6 -0.000000490 0.000002880 0.000000666 21 6 0.000000413 -0.000001719 0.000004179 22 6 0.000000518 -0.000003248 -0.000002117 23 6 -0.000000242 0.000001576 0.000000401 24 6 0.000000097 -0.000000792 -0.000001547 25 6 0.000000049 0.000000551 0.000005618 26 6 0.000000306 -0.000001801 -0.000002034 27 6 -0.000000185 0.000000922 -0.000000828 28 6 0.000000145 -0.000001034 -0.000001814 29 6 -0.000000170 0.000001581 -0.000000537 30 6 -0.000000061 0.000000648 -0.000001099 31 6 -0.000000443 0.000001283 -0.000000687 32 1 0.000000189 -0.000001364 -0.000002172 33 1 0.000000278 -0.000001490 0.000001618 34 1 0.000000480 -0.000002561 0.000001072 35 1 -0.000000443 0.000002168 -0.000002710 36 1 -0.000000377 0.000001747 -0.000003047 37 1 -0.000000222 0.000000700 -0.000004433 38 1 -0.000000264 0.000001828 0.000001901 39 1 -0.000000568 0.000003402 0.000000801 40 1 0.000000205 -0.000001174 -0.000000186 41 1 -0.000000723 0.000004231 0.000000948 42 1 0.000000561 -0.000002847 0.000003752 43 1 0.000000713 -0.000004370 -0.000002312 44 1 -0.000000138 0.000001639 0.000006570 45 1 0.000000478 -0.000003037 -0.000002610 46 1 -0.000000299 0.000001614 -0.000000472 47 1 0.000000256 -0.000001809 -0.000002138 48 1 -0.000000516 0.000002874 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000036 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -2.14D-11 DEPred=-3.65D-11 R= 5.86D-01 Trust test= 5.86D-01 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.01472785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75743 -0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35575 -0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02795 D11 1.05842 -0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 0.00000 -0.00001 -0.00001 1.97337 D14 -2.22345 -0.00000 0.00000 -0.00001 -0.00001 -2.22345 D15 -0.16032 -0.00000 0.00000 -0.00001 -0.00001 -0.16033 D16 -0.01599 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98702 -0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 -0.00000 0.00000 -0.00001 -0.00001 0.06358 D50 1.14877 -0.00000 0.00000 -0.00001 -0.00001 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00001 -1.99929 D52 -0.96993 0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16521 0.00000 0.00000 -0.00001 -0.00001 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.92999 D64 -1.22227 -0.00000 0.00000 -0.00001 -0.00001 -1.22227 D65 -2.17095 -0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95997 0.00000 0.00000 -0.00001 -0.00001 0.95996 D67 -0.10475 -0.00000 0.00000 -0.00001 -0.00001 -0.10475 D68 3.02617 0.00000 0.00000 -0.00001 -0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92627 -0.00000 0.00000 -0.00004 -0.00004 -2.92631 D90 0.21695 -0.00000 0.00000 -0.00004 -0.00004 0.21691 D91 0.22999 -0.00000 0.00000 -0.00004 -0.00004 0.22995 D92 -2.90998 -0.00000 0.00000 -0.00004 -0.00004 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.312139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701262 2.596199 2 9 0 -3.549683 -0.999967 1.766489 3 9 0 -6.991853 -0.956891 -1.399020 4 8 0 -0.814832 0.236526 -1.265609 5 7 0 -2.119246 2.019135 0.700693 6 7 0 1.555789 -1.052667 0.249855 7 7 0 -1.848967 2.725771 -0.421574 8 7 0 -3.658826 3.572149 0.623476 9 7 0 8.633205 0.990226 -1.670504 10 6 0 -1.514161 -0.222352 -0.134559 11 6 0 -0.878707 -1.580827 0.288848 12 6 0 -1.367240 0.817529 1.004061 13 6 0 -2.998765 -0.433027 -0.467693 14 6 0 -0.818958 -2.561849 -0.886516 15 6 0 0.489516 -1.408361 0.897827 16 6 0 -3.943041 -0.806169 0.487317 17 6 0 -3.470917 -0.247426 -1.767010 18 6 0 2.659048 -0.984247 1.074821 19 6 0 -5.286132 -0.988494 0.208124 20 6 0 -4.810071 -0.419737 -2.100280 21 6 0 -3.203854 2.529761 1.300511 22 6 0 2.417616 -1.300342 2.383224 23 6 0 -5.695389 -0.787368 -1.100677 24 6 0 3.954102 -0.573982 0.498416 25 6 0 -2.799306 3.644591 -0.421985 26 6 0 5.152287 -0.726586 1.207331 27 6 0 3.990548 -0.017024 -0.785818 28 6 0 6.357724 -0.323911 0.655570 29 6 0 5.190588 0.387153 -1.349152 30 6 0 6.379794 0.236078 -0.627265 31 6 0 7.625998 0.652870 -1.204337 32 1 0 -1.530182 -1.997610 1.061717 33 1 0 -0.313097 1.081631 1.107602 34 1 0 -1.735292 0.429386 1.952635 35 1 0 -0.160355 -2.178878 -1.666809 36 1 0 -1.815120 -2.714656 -1.308423 37 1 0 -0.436390 -3.527056 -0.546640 38 1 0 -1.012755 1.183324 -1.366070 39 1 0 -2.758122 0.033454 -2.532430 40 1 0 -5.983029 -1.275016 0.985245 41 1 0 -5.163973 -0.273224 -3.113407 42 1 0 -3.613217 2.120649 2.212734 43 1 0 3.102533 -1.307166 3.218085 44 1 0 -2.866919 4.390555 -1.200608 45 1 0 5.152791 -1.174203 2.194882 46 1 0 3.064270 0.097138 -1.336147 47 1 0 7.280724 -0.446859 1.210484 48 1 0 5.210251 0.820045 -2.342840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599871 4.266374 6.292665 0.000000 5 N 5.073744 3.506715 6.083406 2.957285 0.000000 6 N 2.560113 5.326237 8.705754 3.094914 4.810936 7 N 5.960626 4.643402 6.400522 2.824565 1.353465 8 N 7.159255 4.714089 5.975932 4.773187 2.188177 9 N 9.348028 12.813921 15.748252 9.486697 11.058773 10 C 3.851058 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107239 6.372499 2.392319 3.829919 12 C 3.663065 2.940688 6.368645 2.407097 1.449622 13 C 5.014812 2.369916 4.133590 2.419614 2.855131 14 C 3.920865 4.115188 6.398686 2.823939 5.019501 15 C 1.745041 4.151686 7.839019 3.014537 4.311872 16 C 5.234254 1.352246 3.588348 3.734388 3.369584 17 C 6.251327 3.613604 3.610506 2.745979 3.613014 18 C 2.534341 6.247159 9.962958 4.362997 5.656180 19 C 6.542593 2.333214 2.343800 4.864677 4.395182 20 C 7.400050 4.108181 2.353821 4.133920 4.586293 21 C 5.942895 3.577110 5.813187 4.189430 1.340483 22 C 1.715558 6.006600 10.146991 5.111229 5.867960 23 C 7.497710 3.587463 1.341107 4.989529 4.889805 24 C 3.981610 7.622091 11.115792 5.148926 6.606870 25 C 7.097825 5.188873 6.301245 4.032957 2.089256 26 C 4.705625 8.724201 12.422811 6.530660 7.789150 27 C 4.968942 8.020944 11.039589 4.835925 6.609482 28 C 6.079612 9.992393 13.521584 7.446515 8.794938 29 C 6.287202 9.382092 12.256460 6.007889 7.765237 30 C 6.759436 10.288459 13.446923 7.222889 8.785013 31 C 8.190471 11.681333 14.707509 8.451314 10.023254 32 H 2.775270 2.360166 6.080146 3.304472 4.075731 33 H 3.334495 3.904186 7.419199 2.568671 2.075251 34 H 3.346097 2.317265 6.386454 3.352839 2.059632 35 H 4.387976 4.966378 6.945094 2.534458 5.202464 36 H 4.787573 3.924787 5.467770 3.116390 5.151487 37 H 3.827533 4.629183 7.092700 3.850284 5.928582 38 H 5.212914 4.584287 6.350687 0.972467 2.488857 39 H 6.458473 4.491685 4.493316 2.328615 3.847619 40 H 6.949004 2.570441 2.608380 5.836211 5.085393 41 H 8.352870 5.191095 2.597628 4.752813 5.391904 42 H 5.822989 3.153001 5.825049 4.845590 2.128032 43 H 2.452441 6.815679 11.105719 6.150792 6.683452 44 H 8.043870 6.190925 6.756451 4.633707 3.130110 45 H 4.439283 8.714754 12.667113 7.041142 8.081617 46 H 4.898209 7.387447 10.111407 3.882247 5.891658 47 H 6.780241 10.858766 14.518130 8.493296 9.731416 48 H 7.108251 9.845582 12.366877 6.148378 8.026359 6 7 8 9 10 6 N 0.000000 7 N 5.130280 0.000000 8 N 6.980023 2.254789 0.000000 9 N 7.612557 10.698031 12.768034 0.000000 10 C 3.203402 2.980923 4.424075 10.334337 0.000000 11 C 2.491434 4.471341 5.864656 10.046186 1.558374 12 C 3.551134 2.430202 3.603351 10.353358 1.548997 13 C 4.652181 3.361869 4.203303 11.780286 1.536037 14 C 3.034533 5.407034 6.926099 10.127945 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546990 16 C 5.509471 4.205452 4.389645 12.885853 2.574302 17 C 5.475758 3.644286 4.509865 12.167616 2.548415 18 C 1.379286 6.027075 7.802563 6.864832 4.411208 19 C 6.842349 5.099646 4.860052 14.184235 3.864217 20 C 6.815271 4.634697 4.967833 13.523846 3.842662 21 C 6.049121 2.199935 1.323611 12.300938 3.533923 22 C 2.314163 6.502323 7.985050 7.766142 4.791676 23 C 7.380643 5.253408 5.111329 14.449677 4.328429 24 C 2.458217 6.738721 8.669643 5.389339 5.515995 25 C 6.440687 1.321883 1.355364 11.802829 4.085029 26 C 3.736025 7.974312 9.821187 4.831788 6.818830 27 C 2.841343 6.461852 8.566282 4.832337 5.546902 28 C 4.873836 8.821031 10.747632 3.509329 7.912092 29 C 4.223940 7.475618 9.609765 3.509784 6.841080 30 C 5.069638 8.599615 10.652118 2.595178 7.922590 31 C 6.470778 9.730601 11.798743 1.159995 9.244076 32 H 3.327950 4.961059 5.978745 10.940139 2.140765 33 H 2.963729 2.720381 4.198924 9.368167 2.164691 34 H 3.990883 3.305023 3.917091 10.997609 2.197735 35 H 2.808399 5.334566 7.110486 9.347189 2.829942 36 H 4.068595 5.512340 6.830476 11.091653 2.771302 37 H 3.275024 6.411619 7.883652 10.194433 3.500353 38 H 3.769388 1.992603 4.082458 9.652695 1.934929 39 H 5.246960 3.539894 4.826321 11.463885 2.713422 40 H 7.577863 5.922492 5.387746 15.027263 4.725764 41 H 7.554751 5.218161 5.569260 13.929839 4.711396 42 H 6.375065 3.227744 2.152828 12.896987 3.924981 43 H 3.356721 7.350445 8.732450 7.730760 5.807831 44 H 7.161903 2.101101 2.150392 12.001496 4.923954 45 H 4.091006 8.430910 10.131227 5.633760 7.126048 46 H 2.472443 5.646774 7.817662 5.649995 4.744251 47 H 5.836497 9.802063 11.669223 3.492064 8.899974 48 H 4.856358 7.560133 9.748520 3.492508 7.154077 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900589 3.870921 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837932 4.492073 17 C 3.567080 3.638464 1.394848 3.628320 4.912652 18 C 3.672788 4.411621 5.890164 4.293273 2.217671 19 C 4.447782 4.387818 2.448943 4.861000 5.831817 20 C 4.744648 4.798005 2.438514 4.689440 6.168602 21 C 4.829772 2.528394 3.456402 6.032852 5.414051 22 C 3.915460 4.551110 6.182001 4.770535 2.436317 23 C 5.075508 5.073311 2.792492 5.193671 6.529372 24 C 4.941022 5.523464 7.021082 5.352734 3.585955 25 C 5.612395 3.475155 4.082749 6.531268 6.171757 26 C 6.160051 6.702972 8.326555 6.588486 4.722503 27 C 5.225901 5.710170 7.008906 5.442208 4.126464 28 C 7.353929 7.816611 9.424304 7.674058 5.972486 29 C 6.587286 6.980540 8.277388 6.710088 5.511157 30 C 7.538319 7.938252 9.403751 7.727719 6.302813 31 C 8.919026 9.261882 10.705485 9.041721 7.719918 32 H 1.093368 2.820440 2.635100 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624548 34 H 2.746430 1.088995 2.863233 4.224681 3.072410 35 H 2.167554 4.191488 3.541531 1.090542 2.755610 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163676 4.706014 4.018086 1.092474 2.726289 38 H 3.224477 2.424249 2.713652 3.780721 3.754847 39 H 3.754692 3.880218 2.130411 3.633866 4.938891 40 H 5.160677 5.067998 3.424296 5.641547 6.474509 41 H 5.625715 5.706002 3.422494 5.392216 7.024277 42 H 4.987966 2.864163 3.752798 6.272083 5.569140 43 H 4.950313 5.421725 7.181568 5.813783 3.495954 44 H 6.467524 4.458264 4.880726 7.254565 7.021148 45 H 6.338556 6.920683 8.607352 6.861660 4.845959 46 H 4.582930 5.062985 6.147819 4.727774 3.726463 47 H 8.289247 8.742343 10.415582 8.629916 6.866057 48 H 7.054459 7.380050 8.513184 7.064663 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796718 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512280 4.146538 6.839065 4.231703 4.779629 22 C 6.655571 7.280651 1.367525 8.010994 8.550832 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900563 7.769794 1.475712 9.254081 9.142634 25 C 4.684466 4.172283 7.311648 5.295924 4.835143 26 C 9.124129 9.134327 2.510018 10.489404 10.501573 27 C 8.073752 7.529229 2.484028 9.380217 8.907351 28 C 10.313421 10.123089 3.780479 11.671387 11.503198 29 C 9.392540 8.694766 3.763652 10.680785 10.061235 30 C 10.435013 9.928207 4.269689 11.759731 11.305439 31 C 11.782748 11.147585 5.704850 13.092449 12.514353 32 H 2.751610 3.851141 4.310072 3.981720 4.821368 33 H 4.138240 4.472316 3.619747 5.461278 5.724281 34 H 2.923681 4.160075 4.698844 4.202638 5.157655 35 H 4.564351 3.834105 4.110074 5.586231 4.990224 36 H 3.375656 3.006524 5.356524 4.162628 3.855311 37 H 4.557290 4.631806 4.321660 5.525754 5.585546 38 H 3.997462 2.872343 4.913090 5.045456 4.186703 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647431 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413519 4.633183 7.090595 4.060034 5.146660 43 H 7.572860 8.317720 2.212360 8.918022 9.575064 44 H 5.568938 4.711316 8.037561 6.063933 5.265374 45 H 9.262040 9.535399 2.740324 10.627926 10.875490 46 H 7.296807 6.558432 2.673269 8.561109 7.928198 47 H 11.252776 11.158092 4.654791 12.618398 12.535918 48 H 9.717876 8.765486 4.630823 10.952273 10.099642 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793411 8.844295 0.000000 24 C 7.843017 2.537891 9.783420 0.000000 25 C 2.091290 7.716076 5.337619 8.015736 0.000000 26 C 8.968700 3.031558 11.090656 1.400533 9.218985 27 C 7.911909 3.763489 9.721623 1.400282 7.722818 28 C 9.999159 4.411651 12.189206 2.421700 10.037995 29 C 9.059699 4.946478 10.951973 2.422021 8.678073 30 C 10.041096 5.207925 12.127721 2.794161 9.793670 31 C 11.273096 6.619130 13.399417 4.229345 10.874256 32 H 4.832732 4.221098 4.846605 5.693979 5.970467 33 H 3.238946 3.841588 6.110542 4.617483 3.884538 34 H 2.644526 4.519293 5.146414 5.957407 4.136241 35 H 6.343434 4.880627 5.735277 4.918602 6.513558 36 H 6.019886 5.791770 4.337520 6.413352 6.495722 37 H 6.910561 4.657005 5.955663 5.393441 7.551915 38 H 3.704654 5.656257 5.087349 5.588748 3.184477 39 H 4.595831 7.261606 3.369155 7.389787 4.182820 40 H 4.722238 8.516209 2.161390 9.973716 6.026518 41 H 5.584036 9.420637 2.144255 9.811983 5.308924 42 H 1.080325 6.935647 4.875520 8.213662 3.150649 43 H 7.626901 1.079885 9.814547 2.942673 8.520664 44 H 3.135550 8.553156 5.900942 8.605791 1.080411 45 H 9.184377 2.744553 11.344310 2.162202 9.659432 46 H 7.222119 4.025523 8.807351 2.146585 6.913873 47 H 10.899301 5.074798 13.184723 3.404352 11.000542 48 H 9.327074 5.884772 11.093229 3.404991 8.707511 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803829 6.149356 8.073741 7.527824 8.391052 33 H 5.757605 4.828400 6.832257 6.067000 6.965595 34 H 7.023566 6.362676 8.230841 7.672769 8.517503 35 H 6.212406 4.762327 7.163777 5.942895 7.048845 36 H 7.669824 6.423093 8.738897 7.661776 8.736557 37 H 6.492484 5.654672 7.606933 6.901299 7.786401 38 H 6.948229 5.177893 7.789914 6.254249 7.489519 39 H 8.782826 6.971209 9.663835 8.044080 9.336606 40 H 11.151024 10.207421 12.381740 11.535247 12.558781 41 H 11.193727 9.449263 12.122593 10.524524 11.819427 42 H 9.271011 8.448563 10.383656 9.653964 10.558289 43 H 2.929453 4.299335 4.257880 5.300032 5.282874 44 H 9.812796 8.162332 10.524526 8.998484 10.153330 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279984 3.311363 0.000000 34 H 9.881810 2.593476 1.778241 0.000000 35 H 8.298191 3.058453 4.283877 4.731156 0.000000 36 H 10.024260 2.492571 4.743948 4.530549 1.775879 37 H 9.105298 2.474347 4.898133 4.856640 1.774418 38 H 8.656535 4.034876 2.572726 3.479121 3.481584 39 H 10.487014 4.307081 4.508509 4.617223 3.520241 40 H 13.918212 4.511744 6.141407 4.678045 6.461724 41 H 12.964782 5.797379 6.571419 6.157459 5.546201 42 H 11.838527 4.756463 3.632034 2.540596 6.742332 43 H 6.622786 5.156422 4.671939 5.293536 5.938730 44 H 11.138744 6.907506 4.774811 5.187907 7.120413 45 H 4.583627 6.828191 6.012229 7.076430 6.644664 46 H 4.597344 5.589876 4.283427 5.827716 3.960782 47 H 2.675814 8.947571 7.746805 9.088846 8.163845 48 H 2.675812 8.060002 6.517772 8.175836 6.188212 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815739 0.000000 39 H 3.152705 4.691591 2.393512 0.000000 40 H 4.970406 6.179284 6.022934 4.948349 0.000000 41 H 4.520328 6.286951 4.733638 2.493934 4.298068 42 H 6.245949 7.042936 4.522037 5.253965 4.318944 43 H 6.830346 5.623615 6.644743 8.319433 9.355963 44 H 7.183448 8.308051 3.708320 4.557403 6.825452 45 H 7.949713 6.655134 7.500152 9.294539 11.201780 46 H 5.631643 5.100267 4.219340 5.944358 9.440619 47 H 9.706811 8.492876 8.836171 10.724669 13.291490 48 H 7.932211 7.349026 6.309664 8.009347 11.864019 41 42 43 44 45 41 H 0.000000 42 H 6.041792 0.000000 43 H 10.463840 7.606704 0.000000 44 H 5.539503 4.166573 9.360728 0.000000 45 H 11.637239 9.364789 2.295252 10.334972 0.000000 46 H 8.426138 7.828026 4.765980 7.323306 4.294927 47 H 13.175609 11.237195 4.714644 11.497331 2.454825 48 H 10.460093 10.014910 6.315963 8.904713 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238962495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817795411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1331 231. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000595 -0.000003441 -0.000002236 2 9 0.000000413 -0.000002273 -0.000000424 3 9 -0.000000262 0.000001998 0.000000492 4 8 -0.000000166 0.000001582 0.000000689 5 7 0.000000452 -0.000000914 0.000003247 6 7 0.000000122 -0.000000286 -0.000001743 7 7 -0.000000090 0.000000657 0.000004294 8 7 0.000000339 -0.000000519 0.000005775 9 7 -0.000000206 0.000001984 -0.000000602 10 6 0.000000007 0.000000189 0.000000020 11 6 0.000000011 -0.000000443 -0.000001776 12 6 0.000000257 -0.000001293 0.000001670 13 6 -0.000000096 0.000000641 0.000000287 14 6 -0.000000271 0.000001200 -0.000003023 15 6 0.000000123 -0.000001285 -0.000001850 16 6 -0.000000069 -0.000000618 -0.000000071 17 6 -0.000000382 0.000002356 0.000000619 18 6 0.000000195 -0.000001607 -0.000001834 19 6 0.000000214 -0.000000160 0.000000161 20 6 -0.000000523 0.000002889 0.000000683 21 6 0.000000232 -0.000001755 0.000004125 22 6 0.000000487 -0.000003228 -0.000002175 23 6 -0.000000395 0.000001607 0.000000261 24 6 0.000000066 -0.000000748 -0.000001551 25 6 -0.000000104 0.000000539 0.000005376 26 6 0.000000241 -0.000001804 -0.000001947 27 6 -0.000000159 0.000000856 -0.000000802 28 6 0.000000291 -0.000001031 -0.000001788 29 6 -0.000000350 0.000001648 -0.000000651 30 6 -0.000000097 0.000000598 -0.000000978 31 6 -0.000000446 0.000001254 -0.000000731 32 1 0.000000147 -0.000001337 -0.000002211 33 1 0.000000277 -0.000001492 0.000001625 34 1 0.000000498 -0.000002581 0.000001107 35 1 -0.000000415 0.000002185 -0.000002761 36 1 -0.000000365 0.000001759 -0.000003043 37 1 -0.000000223 0.000000712 -0.000004419 38 1 -0.000000303 0.000001767 0.000001918 39 1 -0.000000621 0.000003357 0.000000771 40 1 0.000000164 -0.000001161 -0.000000208 41 1 -0.000000704 0.000004214 0.000000940 42 1 0.000000624 -0.000002898 0.000003750 43 1 0.000000701 -0.000004379 -0.000002313 44 1 -0.000000128 0.000001626 0.000006585 45 1 0.000000480 -0.000003090 -0.000002666 46 1 -0.000000296 0.000001663 -0.000000445 47 1 0.000000254 -0.000001853 -0.000002170 48 1 -0.000000514 0.000002916 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006585 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000044 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 1.55D-11 DEPred=-1.31D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.69495518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 -0.00001 -0.00001 -0.75743 D7 1.35576 0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 -0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97337 0.00000 0.00000 0.00000 0.00000 1.97338 D14 -2.22345 0.00000 0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 -0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 -0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 -0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06358 -0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16520 0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00000 -1.22227 D65 -2.17096 0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95996 -0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10475 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92631 0.00000 0.00000 0.00002 0.00002 -2.92629 D90 0.21691 0.00000 0.00000 0.00002 0.00002 0.21693 D91 0.22995 0.00000 0.00000 0.00003 0.00003 0.22998 D92 -2.91002 0.00000 0.00000 0.00003 0.00003 -2.90999 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.575403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701263 2.596200 2 9 0 -3.549684 -0.999951 1.766493 3 9 0 -6.991853 -0.956902 -1.399018 4 8 0 -0.814831 0.236521 -1.265612 5 7 0 -2.119241 2.019139 0.700687 6 7 0 1.555786 -1.052665 0.249856 7 7 0 -1.848965 2.725771 -0.421583 8 7 0 -3.658817 3.572157 0.623473 9 7 0 8.633203 0.990233 -1.670498 10 6 0 -1.514160 -0.222352 -0.134561 11 6 0 -0.878709 -1.580826 0.288851 12 6 0 -1.367236 0.817532 1.004056 13 6 0 -2.998765 -0.433028 -0.467693 14 6 0 -0.818961 -2.561852 -0.886510 15 6 0 0.489515 -1.408361 0.897829 16 6 0 -3.943041 -0.806163 0.487319 17 6 0 -3.470916 -0.247439 -1.767012 18 6 0 2.659046 -0.984248 1.074821 19 6 0 -5.286132 -0.988491 0.208127 20 6 0 -4.810071 -0.419753 -2.100282 21 6 0 -3.203846 2.529769 1.300507 22 6 0 2.417615 -1.300344 2.383224 23 6 0 -5.695389 -0.787375 -1.100676 24 6 0 3.954100 -0.573980 0.498418 25 6 0 -2.799303 3.644593 -0.421993 26 6 0 5.152288 -0.726613 1.207320 27 6 0 3.990542 -0.016992 -0.785804 28 6 0 6.357726 -0.323936 0.655560 29 6 0 5.190580 0.387186 -1.349137 30 6 0 6.379791 0.236084 -0.627262 31 6 0 7.625995 0.652876 -1.204333 32 1 0 -1.530185 -1.997606 1.061720 33 1 0 -0.313093 1.081632 1.107594 34 1 0 -1.735286 0.429392 1.952632 35 1 0 -0.160356 -2.178885 -1.666804 36 1 0 -1.815123 -2.714659 -1.308418 37 1 0 -0.436395 -3.527059 -0.546630 38 1 0 -1.012756 1.183317 -1.366079 39 1 0 -2.758121 0.033434 -2.532435 40 1 0 -5.983029 -1.275007 0.985250 41 1 0 -5.163971 -0.273249 -3.113410 42 1 0 -3.613205 2.120660 2.212734 43 1 0 3.102533 -1.307167 3.218085 44 1 0 -2.866917 4.390555 -1.200618 45 1 0 5.152795 -1.174255 2.194860 46 1 0 3.064261 0.097191 -1.336123 47 1 0 7.280728 -0.446907 1.210464 48 1 0 5.210241 0.820102 -2.342815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599872 4.266373 6.292667 0.000000 5 N 5.073747 3.506710 6.083414 2.957287 0.000000 6 N 2.560113 5.326236 8.705750 3.094911 4.810931 7 N 5.960631 4.643396 6.400528 2.824568 1.353465 8 N 7.159257 4.714083 5.975950 4.773192 2.188177 9 N 9.348026 12.813917 15.748251 9.486694 11.058762 10 C 3.851061 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107241 6.372496 2.392318 3.829919 12 C 3.663068 2.940686 6.368649 2.407098 1.449622 13 C 5.014813 2.369915 4.133590 2.419615 2.855134 14 C 3.920863 4.115192 6.398681 2.823938 5.019502 15 C 1.745042 4.151686 7.839016 3.014536 4.311870 16 C 5.234255 1.352246 3.588348 3.734388 3.369585 17 C 6.251327 3.613604 3.610506 2.745980 3.613023 18 C 2.534341 6.247158 9.962955 4.362995 5.656177 19 C 6.542593 2.333214 2.343800 4.864678 4.395184 20 C 7.400048 4.108181 2.353821 4.133922 4.586304 21 C 5.942896 3.577104 5.813202 4.189433 1.340483 22 C 1.715558 6.006600 10.146989 5.111229 5.867961 23 C 7.497708 3.587464 1.341106 4.989530 4.889812 24 C 3.981609 7.622088 11.115789 5.148924 6.606864 25 C 7.097830 5.188866 6.301255 4.032961 2.089257 26 C 4.705625 8.724202 12.422809 6.530661 7.789157 27 C 4.968940 8.020937 11.039586 4.835917 6.609458 28 C 6.079612 9.992393 13.521582 7.446515 8.794942 29 C 6.287200 9.382085 12.256457 6.007882 7.765213 30 C 6.759435 10.288455 13.446921 7.222886 8.785003 31 C 8.190469 11.681328 14.707507 8.451311 10.023243 32 H 2.775271 2.360168 6.080140 3.304471 4.075730 33 H 3.334499 3.904185 7.419202 2.568669 2.075251 34 H 3.346098 2.317263 6.386460 3.352840 2.059632 35 H 4.387974 4.966382 6.945091 2.534458 5.202466 36 H 4.787571 3.924793 5.467764 3.116388 5.151488 37 H 3.827529 4.629187 7.092693 3.850283 5.928582 38 H 5.212919 4.584285 6.350687 0.972467 2.488860 39 H 6.458473 4.491685 4.493316 2.328618 3.847631 40 H 6.949004 2.570441 2.608380 5.836212 5.085394 41 H 8.352868 5.191095 2.597629 4.752814 5.391916 42 H 5.822987 3.152996 5.825067 4.845592 2.128032 43 H 2.452441 6.815680 11.105717 6.150793 6.683452 44 H 8.043875 6.190919 6.756461 4.633711 3.130111 45 H 4.439283 8.714759 12.667110 7.041145 8.081635 46 H 4.898206 7.387436 10.111404 3.882233 5.891618 47 H 6.780241 10.858768 14.518129 8.493298 9.731428 48 H 7.108249 9.845572 12.366875 6.148368 8.026326 6 7 8 9 10 6 N 0.000000 7 N 5.130277 0.000000 8 N 6.980018 2.254789 0.000000 9 N 7.612557 10.698024 12.768022 0.000000 10 C 3.203399 2.980923 4.424078 10.334333 0.000000 11 C 2.491434 4.471341 5.864658 10.046187 1.558373 12 C 3.551129 2.430203 3.603352 10.353350 1.548998 13 C 4.652178 3.361870 4.203310 11.780284 1.536037 14 C 3.034535 5.407034 6.926103 10.127949 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546990 16 C 5.509470 4.205450 4.389648 12.885850 2.574302 17 C 5.475754 3.644294 4.509883 12.167614 2.548415 18 C 1.379286 6.027074 7.802559 6.864831 4.411206 19 C 6.842346 5.099646 4.860059 14.184233 3.864217 20 C 6.815267 4.634705 4.967854 13.523845 3.842662 21 C 6.049115 2.199935 1.323611 12.300925 3.533925 22 C 2.314163 6.502326 7.985049 7.766141 4.791677 23 C 7.380641 5.253412 5.111344 14.449676 4.328429 24 C 2.458217 6.738718 8.669636 5.389338 5.515992 25 C 6.440684 1.321883 1.355364 11.802820 4.085030 26 C 3.736023 7.974323 9.821195 4.831787 6.818831 27 C 2.841346 6.461830 8.566256 4.832338 5.546894 28 C 4.873834 8.821039 10.747637 3.509328 7.912092 29 C 4.223941 7.475596 9.609738 3.509785 6.841073 30 C 5.069638 8.599609 10.652106 2.595178 7.922587 31 C 6.470778 9.730594 11.798731 1.159995 9.244072 32 H 3.327951 4.961058 5.978745 10.940140 2.140764 33 H 2.963722 2.720382 4.198923 9.368156 2.164691 34 H 3.990876 3.305023 3.917092 10.997599 2.197736 35 H 2.808399 5.334569 7.110491 9.347193 2.829943 36 H 4.068596 5.512340 6.830480 11.091656 2.771301 37 H 3.275027 6.411620 7.883655 10.194440 3.500352 38 H 3.769386 1.992606 4.082463 9.652693 1.934929 39 H 5.246956 3.539906 4.826341 11.463885 2.713423 40 H 7.577861 5.922490 5.387750 15.027260 4.725764 41 H 7.554746 5.218172 5.569285 13.929838 4.711396 42 H 6.375057 3.227743 2.152829 12.896971 3.924982 43 H 3.356721 7.350449 8.732449 7.730757 5.807832 44 H 7.161901 2.101101 2.150393 12.001489 4.923956 45 H 4.091002 8.430932 10.131248 5.633759 7.126052 46 H 2.472447 5.646734 7.817619 5.649995 4.744238 47 H 5.836495 9.802080 11.669236 3.492063 8.899977 48 H 4.856361 7.560099 9.748479 3.492509 7.154067 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910893 3.075524 0.000000 15 C 1.507526 2.900587 3.870919 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837933 4.492072 17 C 3.567076 3.638468 1.394848 3.628313 4.912650 18 C 3.672788 4.411617 5.890163 4.293273 2.217671 19 C 4.447780 4.387820 2.448943 4.860999 5.831815 20 C 4.744644 4.798010 2.438515 4.689434 6.168599 21 C 4.829773 2.528393 3.456408 6.032854 5.414049 22 C 3.915460 4.551110 6.182001 4.770533 2.436316 23 C 5.075505 5.073315 2.792492 5.193667 6.529370 24 C 4.941022 5.523459 7.021080 5.352735 3.585954 25 C 5.612395 3.475155 4.082751 6.531270 6.171757 26 C 6.160048 6.702977 8.326555 6.588478 4.722501 27 C 5.225903 5.710150 7.008900 5.442221 4.126465 28 C 7.353927 7.816613 9.424304 7.674052 5.972484 29 C 6.587288 6.980521 8.277383 6.710100 5.511158 30 C 7.538319 7.938243 9.403748 7.727722 6.302813 31 C 8.919026 9.261873 10.705482 9.041724 7.719918 32 H 1.093368 2.820440 2.635097 2.149375 2.110275 33 H 2.842349 1.091645 3.462450 4.184176 2.624546 34 H 2.746429 1.088995 2.863236 4.224680 3.072407 35 H 2.167554 4.191487 3.541532 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447505 37 H 2.163675 4.706013 4.018084 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780719 3.754849 39 H 3.754687 3.880224 2.130412 3.633857 4.938888 40 H 5.160676 5.067999 3.424297 5.641547 6.474508 41 H 5.625709 5.706008 3.422495 5.392207 7.024274 42 H 4.987965 2.864161 3.752805 6.272084 5.569136 43 H 4.950313 5.421726 7.181568 5.813781 3.495954 44 H 6.467525 4.458265 4.880728 7.254568 7.021149 45 H 6.338550 6.920696 8.607353 6.861643 4.845955 46 H 4.582935 5.062953 6.147811 4.727798 3.726465 47 H 8.289244 8.742351 10.415584 8.629905 6.866055 48 H 7.054462 7.380024 8.513178 7.064681 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796715 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512282 4.146551 6.839060 4.231709 4.779645 22 C 6.655570 7.280650 1.367525 8.010993 8.550831 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900561 7.769792 1.475712 9.254078 9.142632 25 C 4.684465 4.172296 7.311647 5.295926 4.835157 26 C 9.124130 9.134326 2.510017 10.489403 10.501571 27 C 8.073746 7.529225 2.484027 9.380212 8.907348 28 C 10.313421 10.123088 3.780479 11.671386 11.503196 29 C 9.392534 8.694762 3.763652 10.680780 10.061232 30 C 10.435010 9.928205 4.269688 11.759728 11.305437 31 C 11.782745 11.147583 5.704849 13.092446 12.514351 32 H 2.751608 3.851136 4.310073 3.981717 4.821362 33 H 4.138241 4.472319 3.619743 5.461279 5.724285 34 H 2.923683 4.160080 4.698838 4.202642 5.157661 35 H 4.564353 3.834101 4.110073 5.586231 4.990220 36 H 3.375658 3.006515 5.356523 4.162628 3.855302 37 H 4.557290 4.631798 4.321660 5.525752 5.585537 38 H 3.997460 2.872344 4.913091 5.045455 4.186703 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865431 8.647429 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413523 4.633197 7.090587 4.060043 5.146678 43 H 7.572860 8.317719 2.212360 8.918021 9.575063 44 H 5.568936 4.711327 8.037561 6.063934 5.265387 45 H 9.262042 9.535398 2.740324 10.627926 10.875487 46 H 7.296799 6.558427 2.673268 8.561102 7.928194 47 H 11.252778 11.158092 4.654791 12.618398 12.535916 48 H 9.717869 8.765482 4.630822 10.952267 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887878 0.000000 23 C 4.793424 8.844293 0.000000 24 C 7.843009 2.537890 9.783418 0.000000 25 C 2.091291 7.716079 5.337627 8.015732 0.000000 26 C 8.968705 3.031560 11.090655 1.400533 9.218996 27 C 7.911883 3.763486 9.721619 1.400282 7.722794 28 C 9.999162 4.411652 12.189205 2.421700 10.038003 29 C 9.059672 4.946475 10.951970 2.422021 8.678048 30 C 10.041084 5.207924 12.127718 2.794161 9.793662 31 C 11.273083 6.619128 13.399415 4.229344 10.874247 32 H 4.832730 4.221099 4.846600 5.693980 5.970466 33 H 3.238946 3.841589 6.110545 4.617475 3.884539 34 H 2.644526 4.519290 5.146419 5.957399 4.136241 35 H 6.343437 4.880625 5.735275 4.918603 6.513561 36 H 6.019889 5.791768 4.337515 6.413352 6.495724 37 H 6.910562 4.657003 5.955657 5.393444 7.551917 38 H 3.704657 5.656261 5.087348 5.588748 3.184481 39 H 4.595847 7.261605 3.369154 7.389785 4.182837 40 H 4.722242 8.516208 2.161390 9.973715 6.026517 41 H 5.584055 9.420635 2.144255 9.811980 5.308942 42 H 1.080325 6.935641 4.875535 8.213651 3.150650 43 H 7.626899 1.079885 9.814546 2.942672 8.520667 44 H 3.135550 8.553159 5.900949 8.605789 1.080411 45 H 9.184395 2.744557 11.344308 2.162202 9.659455 46 H 7.222078 4.025519 8.807346 2.146585 6.913831 47 H 10.899312 5.074800 13.184722 3.404352 11.000559 48 H 9.327037 5.884769 11.093226 3.404991 8.707473 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803828 6.149358 8.073740 7.527826 8.391052 33 H 5.757611 4.828374 6.832260 6.066976 6.965584 34 H 7.023568 6.362656 8.230841 7.672750 8.517493 35 H 6.212397 4.762342 7.163770 5.942908 7.048847 36 H 7.669816 6.423105 8.738891 7.661787 8.736559 37 H 6.492474 5.654692 7.606926 6.901318 7.786407 38 H 6.948236 5.177881 7.789919 6.254238 7.489516 39 H 8.782825 6.971206 9.663834 8.044078 9.336605 40 H 11.151024 10.207417 12.381739 11.535242 12.558778 41 H 11.193724 9.449261 12.122591 10.524523 11.819425 42 H 9.271013 8.448535 10.383655 9.653936 10.558275 43 H 2.929456 4.299330 4.257882 5.300028 5.282871 44 H 9.812809 8.162309 10.524536 8.998460 10.153323 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279973 3.311363 0.000000 34 H 9.881799 2.593475 1.778241 0.000000 35 H 8.298194 3.058453 4.283875 4.731155 0.000000 36 H 10.024262 2.492571 4.743947 4.530549 1.775879 37 H 9.105304 2.474347 4.898131 4.856638 1.774418 38 H 8.656532 4.034875 2.572728 3.479123 3.481584 39 H 10.487012 4.307075 4.508514 4.617229 3.520235 40 H 13.918209 4.511742 6.141409 4.678048 6.461726 41 H 12.964780 5.797372 6.571423 6.157465 5.546195 42 H 11.838511 4.756461 3.632032 2.540594 6.742334 43 H 6.622783 5.156423 4.671941 5.293534 5.938727 44 H 11.138737 6.907505 4.774812 5.187908 7.120417 45 H 4.583627 6.828187 6.012246 7.076441 6.644645 46 H 4.597344 5.589880 4.283386 5.827685 3.960812 47 H 2.675813 8.947569 7.746814 9.088852 8.163833 48 H 2.675813 8.060006 6.517740 8.175810 6.188234 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815738 0.000000 39 H 3.152693 4.691582 2.393516 0.000000 40 H 4.970408 6.179284 6.022933 4.948348 0.000000 41 H 4.520316 6.286940 4.733639 2.493933 4.298068 42 H 6.245952 7.042935 4.522040 5.253980 4.318951 43 H 6.830344 5.623612 6.644748 8.319432 9.355963 44 H 7.183450 8.308053 3.708323 4.557420 6.825450 45 H 7.949697 6.655111 7.500164 9.294537 11.201781 46 H 5.631665 5.100302 4.219317 5.944355 9.440612 47 H 9.706801 8.492862 8.836181 10.724669 13.291491 48 H 7.932229 7.349054 6.309646 8.009344 11.864013 41 42 43 44 45 41 H 0.000000 42 H 6.041812 0.000000 43 H 10.463838 7.606699 0.000000 44 H 5.539522 4.166574 9.360732 0.000000 45 H 11.637234 9.364803 2.295262 10.334997 0.000000 46 H 8.426137 7.827985 4.765973 7.323264 4.294927 47 H 13.175606 11.237203 4.714648 11.497350 2.454826 48 H 10.460092 10.014872 6.315957 8.904674 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238817999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817650988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1513 837. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1608 721. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000501 -0.000003501 -0.000002385 2 9 0.000000374 -0.000002270 -0.000000344 3 9 -0.000000385 0.000002024 0.000000454 4 8 -0.000000391 0.000001728 0.000000592 5 7 0.000000052 -0.000000937 0.000003188 6 7 -0.000000209 -0.000000553 -0.000001516 7 7 0.000000093 0.000000491 0.000004091 8 7 0.000000119 -0.000000957 0.000005585 9 7 -0.000000412 0.000001913 -0.000000566 10 6 -0.000000068 0.000000182 0.000000341 11 6 0.000000089 -0.000000370 -0.000001723 12 6 0.000000267 -0.000001316 0.000001401 13 6 -0.000000107 0.000000701 0.000000122 14 6 -0.000000256 0.000001115 -0.000003124 15 6 0.000000374 -0.000001150 -0.000001914 16 6 0.000000187 -0.000000530 -0.000000042 17 6 -0.000000379 0.000002441 0.000000646 18 6 0.000000104 -0.000001471 -0.000001868 19 6 -0.000000071 -0.000000166 -0.000000049 20 6 -0.000000499 0.000002860 0.000000676 21 6 0.000000546 -0.000001558 0.000004277 22 6 0.000000563 -0.000003295 -0.000001987 23 6 -0.000000175 0.000001551 0.000000463 24 6 0.000000214 -0.000000835 -0.000001511 25 6 0.000000100 0.000000649 0.000005749 26 6 0.000000425 -0.000001726 -0.000002020 27 6 -0.000000184 0.000000959 -0.000001007 28 6 0.000000025 -0.000001018 -0.000001912 29 6 -0.000000055 0.000001522 -0.000000423 30 6 -0.000000041 0.000000679 -0.000001152 31 6 -0.000000402 0.000001287 -0.000000653 32 1 0.000000233 -0.000001420 -0.000002143 33 1 0.000000284 -0.000001484 0.000001617 34 1 0.000000456 -0.000002537 0.000001043 35 1 -0.000000456 0.000002158 -0.000002685 36 1 -0.000000365 0.000001733 -0.000003050 37 1 -0.000000217 0.000000700 -0.000004458 38 1 -0.000000256 0.000001832 0.000001895 39 1 -0.000000545 0.000003420 0.000000807 40 1 0.000000220 -0.000001179 -0.000000179 41 1 -0.000000727 0.000004239 0.000000943 42 1 0.000000530 -0.000002824 0.000003737 43 1 0.000000751 -0.000004359 -0.000002312 44 1 -0.000000158 0.000001645 0.000006556 45 1 0.000000454 -0.000003042 -0.000002565 46 1 -0.000000326 0.000001595 -0.000000473 47 1 0.000000254 -0.000001798 -0.000002111 48 1 -0.000000532 0.000002870 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006556 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000069 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -3.64D-12 DEPred=-6.58D-12 R= 5.53D-01 Trust test= 5.53D-01 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.12383011D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 0.00001 0.00001 -2.84317 D6 -0.75743 0.00000 0.00000 0.00001 0.00001 -0.75742 D7 1.35575 -0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02795 D11 1.05841 -0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 0.00000 -0.00001 -0.00001 3.12153 D13 1.97338 -0.00000 0.00000 -0.00001 -0.00001 1.97337 D14 -2.22345 -0.00000 0.00000 -0.00001 -0.00001 -2.22346 D15 -0.16033 0.00000 0.00000 -0.00001 -0.00001 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00001 -0.00001 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 0.00000 0.00000 -0.00001 -0.00001 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00001 -0.00001 1.22534 D36 1.17484 -0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00001 -0.00001 -0.89101 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00001 -0.00001 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07155 0.00000 0.00000 -0.00001 -0.00001 -3.07156 D49 0.06359 -0.00000 0.00000 -0.00002 -0.00002 0.06357 D50 1.14876 -0.00000 0.00000 -0.00001 -0.00001 1.14875 D51 -1.99928 -0.00000 0.00000 -0.00002 -0.00002 -1.99930 D52 -0.96993 -0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16521 -0.00000 0.00000 -0.00002 -0.00002 2.16519 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00002 -0.00002 1.92998 D64 -1.22227 -0.00000 0.00000 -0.00002 -0.00002 -1.22229 D65 -2.17095 -0.00000 0.00000 -0.00002 -0.00002 -2.17097 D66 0.95997 -0.00000 0.00000 -0.00002 -0.00002 0.95995 D67 -0.10475 -0.00000 0.00000 -0.00002 -0.00002 -0.10477 D68 3.02617 -0.00000 0.00000 -0.00002 -0.00002 3.02615 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00001 -0.00001 -3.12335 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92629 -0.00000 0.00000 -0.00008 -0.00008 -2.92636 D90 0.21693 -0.00000 0.00000 -0.00007 -0.00007 0.21686 D91 0.22998 -0.00000 0.00000 -0.00008 -0.00008 0.22989 D92 -2.90999 -0.00000 0.00000 -0.00008 -0.00008 -2.91007 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00001 -0.00001 -3.11920 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00001 0.00001 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-5.147473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701249 2.596200 2 9 0 -3.549687 -1.000002 1.766478 3 9 0 -6.991848 -0.956882 -1.399040 4 8 0 -0.814830 0.236545 -1.265594 5 7 0 -2.119262 2.019131 0.700713 6 7 0 1.555793 -1.052666 0.249854 7 7 0 -1.848973 2.725778 -0.421544 8 7 0 -3.658850 3.572135 0.623493 9 7 0 8.633213 0.990192 -1.670526 10 6 0 -1.514162 -0.222347 -0.134551 11 6 0 -0.878704 -1.580822 0.288847 12 6 0 -1.367252 0.817526 1.004077 13 6 0 -2.998764 -0.433023 -0.467693 14 6 0 -0.818952 -2.561836 -0.886524 15 6 0 0.489520 -1.408356 0.897826 16 6 0 -3.943041 -0.806184 0.487308 17 6 0 -3.470913 -0.247401 -1.767009 18 6 0 2.659052 -0.984242 1.074820 19 6 0 -5.286131 -0.988509 0.208108 20 6 0 -4.810066 -0.419710 -2.100286 21 6 0 -3.203879 2.529745 1.300524 22 6 0 2.417618 -1.300331 2.383224 23 6 0 -5.695385 -0.787361 -1.100691 24 6 0 3.954107 -0.573984 0.498412 25 6 0 -2.799319 3.644592 -0.421957 26 6 0 5.152285 -0.726528 1.207352 27 6 0 3.990562 -0.017092 -0.785851 28 6 0 6.357723 -0.323863 0.655586 29 6 0 5.190603 0.387075 -1.349189 30 6 0 6.379802 0.236060 -0.627277 31 6 0 7.626006 0.652843 -1.204354 32 1 0 -1.530176 -1.997613 1.061713 33 1 0 -0.313111 1.081631 1.107629 34 1 0 -1.735309 0.429374 1.952646 35 1 0 -0.160351 -2.178858 -1.666815 36 1 0 -1.815114 -2.714644 -1.308431 37 1 0 -0.436380 -3.527044 -0.546654 38 1 0 -1.012752 1.183344 -1.366045 39 1 0 -2.758117 0.033495 -2.532422 40 1 0 -5.983029 -1.275047 0.985222 41 1 0 -5.163966 -0.273180 -3.113410 42 1 0 -3.613250 2.120624 2.212739 43 1 0 3.102534 -1.307154 3.218087 44 1 0 -2.866928 4.390563 -1.200575 45 1 0 5.152784 -1.174089 2.194928 46 1 0 3.064290 0.097026 -1.336199 47 1 0 7.280717 -0.446764 1.210521 48 1 0 5.210272 0.819916 -2.342900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755401 4.676627 0.000000 4 O 4.599861 4.266374 6.292665 0.000000 5 N 5.073733 3.506727 6.083397 2.957282 0.000000 6 N 2.560112 5.326241 8.705757 3.094915 4.810949 7 N 5.960611 4.643415 6.400520 2.824563 1.353465 8 N 7.159247 4.714103 5.975911 4.773181 2.188177 9 N 9.348030 12.813934 15.748249 9.486700 11.058807 10 C 3.851052 2.891716 5.669526 1.406735 2.467394 11 C 2.834481 3.107232 6.372504 2.392319 3.829919 12 C 3.663055 2.940694 6.368640 2.407097 1.449622 13 C 5.014811 2.369916 4.133589 2.419614 2.855128 14 C 3.920871 4.115174 6.398688 2.823942 5.019501 15 C 1.745041 4.151686 7.839024 3.014533 4.311874 16 C 5.234255 1.352246 3.588348 3.734388 3.369588 17 C 6.251328 3.613605 3.610506 2.745978 3.613002 18 C 2.534342 6.247165 9.962962 4.362993 5.656190 19 C 6.542597 2.333214 2.343800 4.864677 4.395181 20 C 7.400054 4.108181 2.353821 4.133920 4.586280 21 C 5.942889 3.577123 5.813169 4.189425 1.340483 22 C 1.715558 6.006604 10.146996 5.111221 5.867959 23 C 7.497714 3.587463 1.341107 4.989528 4.889797 24 C 3.981611 7.622099 11.115794 5.148926 6.606888 25 C 7.097812 5.188888 6.301235 4.032952 2.089256 26 C 4.705625 8.724203 12.422814 6.530653 7.789141 27 C 4.968945 8.020963 11.039590 4.835936 6.609540 28 C 6.079612 9.992398 13.521585 7.446510 8.794937 29 C 6.287205 9.382112 12.256460 6.007901 7.765296 30 C 6.759438 10.288472 13.446924 7.222892 8.785043 31 C 8.190473 11.681346 14.707508 8.451317 10.023286 32 H 2.775271 2.360157 6.080156 3.304473 4.075730 33 H 3.334478 3.904190 7.419195 2.568672 2.075251 34 H 3.346093 2.317270 6.386447 3.352839 2.059632 35 H 4.387981 4.966366 6.945091 2.534461 5.202464 36 H 4.787578 3.924768 5.467771 3.116395 5.151485 37 H 3.827544 4.629169 7.092705 3.850286 5.928581 38 H 5.212899 4.584292 6.350689 0.972467 2.488854 39 H 6.458473 4.491685 4.493316 2.328614 3.847603 40 H 6.949008 2.570440 2.608381 5.836211 5.085396 41 H 8.352875 5.191095 2.597628 4.752812 5.391887 42 H 5.822989 3.153013 5.825025 4.845586 2.128033 43 H 2.452440 6.815684 11.105724 6.150784 6.683449 44 H 8.043855 6.190941 6.756443 4.633702 3.130110 45 H 4.439282 8.714750 12.667118 7.041131 8.081583 46 H 4.898213 7.387473 10.111409 3.882271 5.891749 47 H 6.780240 10.858766 14.518132 8.493288 9.731399 48 H 7.108255 9.845606 12.366877 6.148396 8.026442 6 7 8 9 10 6 N 0.000000 7 N 5.130287 0.000000 8 N 6.980035 2.254789 0.000000 9 N 7.612556 10.698058 12.768076 0.000000 10 C 3.203407 2.980923 4.424072 10.334345 0.000000 11 C 2.491434 4.471341 5.864654 10.046184 1.558374 12 C 3.551149 2.430202 3.603351 10.353387 1.548997 13 C 4.652184 3.361871 4.203296 11.780290 1.536037 14 C 3.034529 5.407034 6.926094 10.127931 2.553819 15 C 1.297429 4.929539 6.487644 8.869566 2.546990 16 C 5.509475 4.205460 4.389646 12.885860 2.574302 17 C 5.475761 3.644277 4.509842 12.167613 2.548415 18 C 1.379286 6.027076 7.802573 6.864832 4.411210 19 C 6.842352 5.099651 4.860047 14.184240 3.864217 20 C 6.815273 4.634689 4.967806 13.523841 3.842662 21 C 6.049136 2.199935 1.323611 12.300980 3.533921 22 C 2.314163 6.502313 7.985051 7.766145 4.791673 23 C 7.380646 5.253406 5.111310 14.449676 4.328429 24 C 2.458217 6.738731 8.669663 5.389339 5.516000 25 C 6.440695 1.321883 1.355364 11.802862 4.085027 26 C 3.736030 7.974292 9.821176 4.831788 6.818828 27 C 2.841338 6.461906 8.566347 4.832337 5.546919 28 C 4.873839 8.821020 10.747631 3.509330 7.912092 29 C 4.223936 7.475673 9.609833 3.509783 6.841097 30 C 5.069638 8.599637 10.652152 2.595178 7.922599 31 C 6.470778 9.730626 11.798782 1.159995 9.244085 32 H 3.327949 4.961060 5.978745 10.940137 2.140766 33 H 2.963748 2.720379 4.198924 9.368203 2.164692 34 H 3.990901 3.305022 3.917092 10.997643 2.197735 35 H 2.808394 5.334566 7.110480 9.347174 2.829942 36 H 4.068592 5.512342 6.830468 11.091639 2.771302 37 H 3.275015 6.411619 7.883648 10.194411 3.500353 38 H 3.769389 1.992599 4.082453 9.652702 1.934930 39 H 5.246963 3.539878 4.826292 11.463879 2.713422 40 H 7.577866 5.922500 5.387748 15.027270 4.725764 41 H 7.554754 5.218148 5.569225 13.929830 4.711396 42 H 6.375083 3.227744 2.152828 12.897034 3.924978 43 H 3.356721 7.350434 8.732451 7.730766 5.807828 44 H 7.161909 2.101101 2.150392 12.001526 4.923953 45 H 4.091015 8.430866 10.131187 5.633759 7.126041 46 H 2.472432 5.646866 7.817761 5.649993 4.744279 47 H 5.836502 9.802036 11.669202 3.492066 8.899970 48 H 4.856352 7.560216 9.748617 3.492507 7.154099 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526747 2.528203 0.000000 14 C 1.532141 3.910894 3.075523 0.000000 15 C 1.507526 2.900593 3.870922 2.495300 0.000000 16 C 3.166957 3.088393 1.393893 3.837924 4.492074 17 C 3.567086 3.638458 1.394848 3.628327 4.912656 18 C 3.672788 4.411632 5.890166 4.293272 2.217672 19 C 4.447782 4.387817 2.448943 4.860994 5.831820 20 C 4.744655 4.797998 2.438514 4.689447 6.168606 21 C 4.829772 2.528394 3.456394 6.032848 5.414056 22 C 3.915460 4.551110 6.182001 4.770538 2.436317 23 C 5.075511 5.073307 2.792491 5.193672 6.529376 24 C 4.941022 5.523483 7.021085 5.352728 3.585955 25 C 5.612393 3.475154 4.082746 6.531266 6.171756 26 C 6.160056 6.702968 8.326554 6.588500 4.722507 27 C 5.225895 5.710219 7.008916 5.442177 4.126461 28 C 7.353932 7.816614 9.424305 7.674066 5.972488 29 C 6.587280 6.980588 8.277398 6.710058 5.511155 30 C 7.538318 7.938278 9.403756 7.727709 6.302814 31 C 8.919024 9.261910 10.705489 9.041708 7.719918 32 H 1.093368 2.820438 2.635105 2.149376 2.110274 33 H 2.842350 1.091645 3.462448 4.184181 2.624551 34 H 2.746432 1.088995 2.863231 4.224681 3.072419 35 H 2.167554 4.191490 3.541527 1.090542 2.755610 36 H 2.171109 4.245527 2.704378 1.092563 3.447506 37 H 2.163676 4.706015 4.018086 1.092474 2.726290 38 H 3.224477 2.424247 2.713654 3.780724 3.754842 39 H 3.754700 3.880211 2.130411 3.633880 4.938894 40 H 5.160675 5.067998 3.424296 5.641538 6.474511 41 H 5.625723 5.705995 3.422494 5.392228 7.024282 42 H 4.987966 2.864164 3.752789 6.272078 5.569148 43 H 4.950313 5.421724 7.181568 5.813786 3.495954 44 H 6.467523 4.458263 4.880725 7.254563 7.021145 45 H 6.338566 6.920660 8.607349 6.861692 4.845966 46 H 4.582919 5.063061 6.147835 4.727719 3.726457 47 H 8.289253 8.742334 10.415580 8.629934 6.866061 48 H 7.054450 7.380115 8.513197 7.064618 6.144347 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630573 6.796719 0.000000 19 C 1.383866 2.783046 7.992317 0.000000 20 C 2.756217 1.390718 8.135583 2.424634 0.000000 21 C 3.512280 4.146517 6.839079 4.231697 4.779605 22 C 6.655574 7.280651 1.367525 8.010999 8.550834 23 C 2.364911 2.384075 8.635289 1.385967 1.384972 24 C 7.900569 7.769794 1.475712 9.254086 9.142634 25 C 4.684472 4.172267 7.311652 5.295927 4.835126 26 C 9.124131 9.134326 2.510018 10.489406 10.501573 27 C 8.073764 7.529231 2.484028 9.380226 8.907351 28 C 10.313423 10.123087 3.780480 11.671389 11.503197 29 C 9.392552 8.694767 3.763653 10.680793 10.061234 30 C 10.435021 9.928207 4.269690 11.759737 11.305438 31 C 11.782756 11.147584 5.704850 13.092454 12.514350 32 H 2.751611 3.851152 4.310072 3.981724 4.821379 33 H 4.138241 4.472312 3.619760 5.461277 5.724277 34 H 2.923679 4.160069 4.698861 4.202635 5.157648 35 H 4.564342 3.834108 4.110073 5.586223 4.990225 36 H 3.375644 3.006535 5.356523 4.162619 3.855321 37 H 4.557283 4.631815 4.321657 5.525750 5.585556 38 H 3.997466 2.872344 4.913084 5.045460 4.186703 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647436 1.082440 3.409956 41 H 3.839261 2.163306 8.902049 3.399868 1.083115 42 H 3.413514 4.633162 7.090615 4.060022 5.146634 43 H 7.572863 8.317719 2.212361 8.918027 9.575066 44 H 5.568945 4.711301 8.037562 6.063938 5.265357 45 H 9.262038 9.535399 2.740326 10.627927 10.875492 46 H 7.296825 6.558438 2.673270 8.561122 7.928199 47 H 11.252775 11.158089 4.654792 12.618398 12.535916 48 H 9.717892 8.765488 4.630823 10.952284 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887884 0.000000 23 C 4.793394 8.844299 0.000000 24 C 7.843040 2.537892 9.783423 0.000000 25 C 2.091290 7.716070 5.337611 8.015748 0.000000 26 C 8.968694 3.031556 11.090658 1.400534 9.218966 27 C 7.911973 3.763495 9.721626 1.400282 7.722877 28 C 9.999163 4.411650 12.189206 2.421701 10.037985 29 C 9.059765 4.946483 10.951976 2.422021 8.678134 30 C 10.041132 5.207928 12.127722 2.794162 9.793697 31 C 11.273135 6.619132 13.399417 4.229345 10.874286 32 H 4.832731 4.221098 4.846614 5.693979 5.970468 33 H 3.238947 3.841584 6.110538 4.617505 3.884537 34 H 2.644527 4.519301 5.146408 5.957430 4.136241 35 H 6.343430 4.880630 5.735273 4.918597 6.513554 36 H 6.019878 5.791772 4.337520 6.413347 6.495720 37 H 6.910558 4.657010 5.955666 5.393432 7.551914 38 H 3.704649 5.656244 5.087351 5.588747 3.184472 39 H 4.595807 7.261604 3.369155 7.389786 4.182796 40 H 4.722238 8.516215 2.161390 9.973722 6.026526 41 H 5.584008 9.420639 2.144255 9.811982 5.308899 42 H 1.080325 6.935659 4.875498 8.213691 3.150649 43 H 7.626905 1.079885 9.814551 2.942676 8.520656 44 H 3.135550 8.553146 5.900936 8.605800 1.080411 45 H 9.184343 2.744545 11.344313 2.162203 9.659385 46 H 7.222214 4.025531 8.807356 2.146585 6.913970 47 H 10.899287 5.074795 13.184723 3.404352 11.000513 48 H 9.327164 5.884778 11.093231 3.404991 8.707604 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454139 1.435183 32 H 6.803834 6.149351 8.073744 7.527819 8.391051 33 H 5.757598 4.828464 6.832261 6.067061 6.965628 34 H 7.023569 6.362727 8.230850 7.672819 8.517535 35 H 6.212422 4.762290 7.163787 5.942861 7.048834 36 H 7.669838 6.423064 8.738905 7.661748 8.736547 37 H 6.492503 5.654626 7.606943 6.901255 7.786384 38 H 6.948213 5.177917 7.789902 6.254273 7.489524 39 H 8.782823 6.971208 9.663831 8.044078 9.336603 40 H 11.151028 10.207432 12.381743 11.535257 12.558789 41 H 11.193727 9.449259 12.122591 10.524519 11.819422 42 H 9.271013 8.448629 10.383667 9.654032 10.558331 43 H 2.929447 4.299345 4.257878 5.300043 5.282880 44 H 9.812772 8.162389 10.524511 8.998544 10.153353 45 H 1.084260 3.402124 2.131745 3.872911 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156860 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280018 3.311360 0.000000 34 H 9.881842 2.593474 1.778241 0.000000 35 H 8.298177 3.058453 4.283884 4.731159 0.000000 36 H 10.024248 2.492571 4.743950 4.530546 1.775879 37 H 9.105278 2.474348 4.898136 4.856641 1.774418 38 H 8.656542 4.034876 2.572723 3.479119 3.481587 39 H 10.487009 4.307092 4.508504 4.617217 3.520251 40 H 13.918219 4.511746 6.141407 4.678042 6.461714 41 H 12.964775 5.797392 6.571413 6.157450 5.546207 42 H 11.838572 4.756462 3.632037 2.540598 6.742328 43 H 6.622792 5.156422 4.671933 5.293543 5.938733 44 H 11.138771 6.907506 4.774810 5.187907 7.120409 45 H 4.583626 6.828201 6.012196 7.076413 6.644699 46 H 4.597343 5.589867 4.283525 5.827788 3.960715 47 H 2.675814 8.947576 7.746793 9.088844 8.163865 48 H 2.675812 8.059994 6.517853 8.175900 6.188160 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980127 4.815741 0.000000 39 H 3.152725 4.691607 2.393509 0.000000 40 H 4.970392 6.179276 6.022939 4.948349 0.000000 41 H 4.520344 6.286966 4.733637 2.493934 4.298068 42 H 6.245939 7.042933 4.522032 5.253942 4.318938 43 H 6.830348 5.623620 6.644729 8.319430 9.355970 44 H 7.183447 8.308049 3.708315 4.557379 6.825461 45 H 7.949744 6.655180 7.500124 9.294539 11.201781 46 H 5.631593 5.100191 4.219390 5.944359 9.440633 47 H 9.706829 8.492901 8.836151 10.724665 13.291492 48 H 7.932168 7.348962 6.309703 8.009345 11.864032 41 42 43 44 45 41 H 0.000000 42 H 6.041761 0.000000 43 H 10.463842 7.606717 0.000000 44 H 5.539478 4.166573 9.360717 0.000000 45 H 11.637243 9.364764 2.295231 10.334920 0.000000 46 H 8.426134 7.828119 4.765994 7.323401 4.294927 47 H 13.175608 11.237189 4.714637 11.497295 2.454823 48 H 10.460084 10.015000 6.315976 8.904807 4.956939 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833777 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9236202202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815035109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2620. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2717 1977. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2440 950. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000659 -0.000003381 -0.000002114 2 9 0.000000454 -0.000002271 -0.000000406 3 9 -0.000000164 0.000001981 0.000000530 4 8 -0.000000003 0.000001409 0.000000784 5 7 0.000000663 -0.000000844 0.000003322 6 7 0.000000226 -0.000000152 -0.000001870 7 7 -0.000000249 0.000000770 0.000004477 8 7 0.000000501 -0.000000296 0.000005978 9 7 -0.000000168 0.000001988 -0.000000583 10 6 0.000000022 0.000000244 -0.000000182 11 6 -0.000000052 -0.000000477 -0.000001836 12 6 0.000000262 -0.000001320 0.000001863 13 6 -0.000000060 0.000000599 0.000000408 14 6 -0.000000273 0.000001283 -0.000002975 15 6 0.000000043 -0.000001363 -0.000001886 16 6 -0.000000247 -0.000000642 -0.000000175 17 6 -0.000000362 0.000002285 0.000000614 18 6 0.000000243 -0.000001701 -0.000001869 19 6 0.000000384 -0.000000173 0.000000294 20 6 -0.000000540 0.000002908 0.000000689 21 6 0.000000013 -0.000001891 0.000003999 22 6 0.000000418 -0.000003190 -0.000002213 23 6 -0.000000571 0.000001631 0.000000148 24 6 0.000000049 -0.000000674 -0.000001527 25 6 -0.000000195 0.000000482 0.000005029 26 6 0.000000138 -0.000001906 -0.000001890 27 6 -0.000000178 0.000000826 -0.000000665 28 6 0.000000414 -0.000001047 -0.000001668 29 6 -0.000000540 0.000001727 -0.000000835 30 6 -0.000000200 0.000000529 -0.000000848 31 6 -0.000000269 0.000001317 -0.000000884 32 1 0.000000096 -0.000001298 -0.000002248 33 1 0.000000287 -0.000001511 0.000001635 34 1 0.000000532 -0.000002594 0.000001125 35 1 -0.000000403 0.000002185 -0.000002800 36 1 -0.000000352 0.000001769 -0.000003034 37 1 -0.000000220 0.000000714 -0.000004399 38 1 -0.000000358 0.000001740 0.000001915 39 1 -0.000000677 0.000003334 0.000000747 40 1 0.000000130 -0.000001154 -0.000000230 41 1 -0.000000685 0.000004205 0.000000932 42 1 0.000000700 -0.000002946 0.000003729 43 1 0.000000669 -0.000004377 -0.000002327 44 1 -0.000000116 0.000001641 0.000006595 45 1 0.000000491 -0.000003075 -0.000002739 46 1 -0.000000294 0.000001662 -0.000000450 47 1 0.000000273 -0.000001852 -0.000002185 48 1 -0.000000493 0.000002910 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006595 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000100 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -1.91D-11 DEPred=-5.15D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.32730132D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987531D-03 Quartic linear search produced a step of -0.38201. Iteration 1 RMS(Cart)= 0.00001932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25128 -0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 0.00000 -0.00000 3.12250 D5 -2.84317 -0.00000 -0.00000 -0.00000 -0.00001 -2.84318 D6 -0.75742 -0.00000 -0.00001 -0.00000 -0.00001 -0.75743 D7 1.35576 0.00000 -0.00000 -0.00000 -0.00000 1.35576 D8 3.03744 -0.00000 0.00000 -0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00000 0.00000 -1.02795 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12153 -0.00000 0.00000 -0.00000 0.00000 3.12153 D13 1.97337 0.00000 0.00000 -0.00000 0.00000 1.97337 D14 -2.22346 0.00000 0.00000 -0.00000 0.00000 -2.22346 D15 -0.16033 -0.00000 0.00000 -0.00000 0.00000 -0.16033 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 -0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 -0.00000 0.00000 -0.92119 D31 1.25050 -0.00000 0.00000 -0.00000 0.00000 1.25050 D32 -2.98703 0.00000 0.00000 -0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 -0.00000 0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 -0.00000 0.00000 -0.82031 D35 1.22534 0.00000 0.00000 -0.00000 0.00000 1.22534 D36 1.17484 0.00000 0.00000 -0.00000 0.00000 1.17484 D37 -2.93666 -0.00000 0.00000 -0.00000 0.00000 -2.93666 D38 -0.89101 0.00000 0.00000 -0.00000 0.00000 -0.89100 D39 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20380 -0.00000 0.00000 0.00000 0.00000 1.20380 D48 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06357 -0.00000 0.00001 0.00000 0.00001 0.06358 D50 1.14875 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99930 0.00000 0.00001 0.00000 0.00001 -1.99929 D52 -0.96994 0.00000 0.00000 0.00000 0.00001 -0.96994 D53 2.16519 0.00000 0.00001 0.00000 0.00001 2.16520 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92998 0.00000 0.00001 -0.00000 0.00000 1.92999 D64 -1.22229 0.00000 0.00001 -0.00000 0.00001 -1.22228 D65 -2.17097 -0.00000 0.00001 -0.00000 0.00000 -2.17097 D66 0.95995 -0.00000 0.00001 -0.00000 0.00001 0.95995 D67 -0.10477 0.00000 0.00001 -0.00000 0.00001 -0.10476 D68 3.02615 0.00000 0.00001 -0.00000 0.00001 3.02616 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12335 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92636 0.00000 0.00003 -0.00000 0.00003 -2.92633 D90 0.21686 0.00000 0.00003 -0.00000 0.00003 0.21688 D91 0.22989 0.00000 0.00003 -0.00000 0.00003 0.22992 D92 -2.91007 0.00000 0.00003 -0.00000 0.00003 -2.91004 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 0.00000 -0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01140 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.426925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701249 2.596201 2 9 0 -3.549688 -0.999981 1.766482 3 9 0 -6.991848 -0.956898 -1.399038 4 8 0 -0.814830 0.236539 -1.265598 5 7 0 -2.119255 2.019136 0.700707 6 7 0 1.555790 -1.052663 0.249855 7 7 0 -1.848972 2.725779 -0.421553 8 7 0 -3.658839 3.572146 0.623493 9 7 0 8.633211 0.990199 -1.670519 10 6 0 -1.514162 -0.222346 -0.134554 11 6 0 -0.878706 -1.580821 0.288849 12 6 0 -1.367248 0.817529 1.004072 13 6 0 -2.998764 -0.433024 -0.467694 14 6 0 -0.818955 -2.561839 -0.886518 15 6 0 0.489518 -1.408355 0.897827 16 6 0 -3.943042 -0.806176 0.487310 17 6 0 -3.470912 -0.247418 -1.767012 18 6 0 2.659049 -0.984242 1.074820 19 6 0 -5.286131 -0.988505 0.208111 20 6 0 -4.810065 -0.419731 -2.100288 21 6 0 -3.203868 2.529754 1.300522 22 6 0 2.417616 -1.300332 2.383225 23 6 0 -5.695385 -0.787371 -1.100690 24 6 0 3.954104 -0.573982 0.498414 25 6 0 -2.799315 3.644596 -0.421964 26 6 0 5.152286 -0.726558 1.207340 27 6 0 3.990555 -0.017057 -0.785835 28 6 0 6.357724 -0.323890 0.655576 29 6 0 5.190595 0.387112 -1.349173 30 6 0 6.379798 0.236065 -0.627274 31 6 0 7.626003 0.652849 -1.204350 32 1 0 -1.530180 -1.997608 1.061716 33 1 0 -0.313106 1.081633 1.107619 34 1 0 -1.735302 0.429381 1.952643 35 1 0 -0.160353 -2.178865 -1.666810 36 1 0 -1.815117 -2.714647 -1.308426 37 1 0 -0.436385 -3.527047 -0.546645 38 1 0 -1.012755 1.183337 -1.366056 39 1 0 -2.758116 0.033469 -2.532428 40 1 0 -5.983030 -1.275034 0.985228 41 1 0 -5.163964 -0.273213 -3.113415 42 1 0 -3.613234 2.120636 2.212741 43 1 0 3.102533 -1.307155 3.218086 44 1 0 -2.866926 4.390565 -1.200583 45 1 0 5.152788 -1.174147 2.194904 46 1 0 3.064280 0.097084 -1.336173 47 1 0 7.280721 -0.446817 1.210499 48 1 0 5.210262 0.819978 -2.342872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755397 4.676627 0.000000 4 O 4.599863 4.266373 6.292666 0.000000 5 N 5.073736 3.506719 6.083409 2.957285 0.000000 6 N 2.560113 5.326240 8.705753 3.094912 4.810943 7 N 5.960616 4.643406 6.400528 2.824567 1.353465 8 N 7.159248 4.714094 5.975936 4.773188 2.188177 9 N 9.348028 12.813930 15.748249 9.486698 11.058796 10 C 3.851054 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107236 6.372499 2.392318 3.829919 12 C 3.663057 2.940690 6.368646 2.407098 1.449622 13 C 5.014811 2.369915 4.133590 2.419615 2.855133 14 C 3.920869 4.115181 6.398681 2.823940 5.019502 15 C 1.745042 4.151687 7.839020 3.014533 4.311872 16 C 5.234255 1.352246 3.588348 3.734388 3.369588 17 C 6.251326 3.613604 3.610506 2.745980 3.613015 18 C 2.534341 6.247164 9.962958 4.362992 5.656185 19 C 6.542596 2.333214 2.343800 4.864678 4.395185 20 C 7.400051 4.108181 2.353821 4.133921 4.586295 21 C 5.942888 3.577114 5.813188 4.189429 1.340483 22 C 1.715558 6.006604 10.146993 5.111222 5.867958 23 C 7.497712 3.587463 1.341106 4.989530 4.889807 24 C 3.981610 7.622097 11.115791 5.148924 6.606881 25 C 7.097816 5.188878 6.301250 4.032958 2.089257 26 C 4.705625 8.724204 12.422811 6.530654 7.789148 27 C 4.968943 8.020955 11.039587 4.835929 6.609514 28 C 6.079612 9.992398 13.521583 7.446511 8.794941 29 C 6.287203 9.382104 12.256458 6.007893 7.765270 30 C 6.759437 10.288468 13.446921 7.222889 8.785032 31 C 8.190471 11.681342 14.707506 8.451314 10.023275 32 H 2.775272 2.360162 6.080148 3.304472 4.075729 33 H 3.334483 3.904187 7.419200 2.568671 2.075251 34 H 3.346092 2.317267 6.386455 3.352840 2.059632 35 H 4.387979 4.966372 6.945087 2.534460 5.202466 36 H 4.787576 3.924777 5.467763 3.116393 5.151487 37 H 3.827539 4.629176 7.092695 3.850285 5.928582 38 H 5.212905 4.584288 6.350689 0.972467 2.488858 39 H 6.458472 4.491685 4.493315 2.328617 3.847620 40 H 6.949008 2.570441 2.608380 5.836212 5.085397 41 H 8.352870 5.191095 2.597628 4.752814 5.391905 42 H 5.822985 3.153004 5.825048 4.845589 2.128032 43 H 2.452440 6.815685 11.105721 6.150785 6.683448 44 H 8.043860 6.190931 6.756458 4.633709 3.130110 45 H 4.439282 8.714755 12.667114 7.041134 8.081602 46 H 4.898210 7.387461 10.111406 3.882257 5.891706 47 H 6.780240 10.858769 14.518130 8.493290 9.731411 48 H 7.108253 9.845596 12.366874 6.148386 8.026405 6 7 8 9 10 6 N 0.000000 7 N 5.130285 0.000000 8 N 6.980030 2.254789 0.000000 9 N 7.612556 10.698052 12.768063 0.000000 10 C 3.203404 2.980924 4.424076 10.334342 0.000000 11 C 2.491434 4.471342 5.864656 10.046185 1.558374 12 C 3.551142 2.430202 3.603351 10.353378 1.548998 13 C 4.652181 3.361873 4.203305 11.780288 1.536037 14 C 3.034530 5.407036 6.926099 10.127936 2.553819 15 C 1.297429 4.929540 6.487642 8.869566 2.546990 16 C 5.509473 4.205457 4.389649 12.885858 2.574302 17 C 5.475756 3.644289 4.509866 12.167613 2.548415 18 C 1.379286 6.027076 7.802568 6.864832 4.411208 19 C 6.842349 5.099651 4.860057 14.184238 3.864217 20 C 6.815269 4.634701 4.967834 13.523841 3.842662 21 C 6.049129 2.199935 1.323611 12.300966 3.533923 22 C 2.314163 6.502317 7.985049 7.766144 4.791674 23 C 7.380643 5.253412 5.111332 14.449676 4.328429 24 C 2.458217 6.738728 8.669655 5.389339 5.515998 25 C 6.440693 1.321883 1.355364 11.802854 4.085029 26 C 3.736028 7.974305 9.821184 4.831787 6.818829 27 C 2.841340 6.461883 8.566318 4.832337 5.546911 28 C 4.873838 8.821029 10.747635 3.509329 7.912092 29 C 4.223938 7.475650 9.609804 3.509784 6.841089 30 C 5.069638 8.599631 10.652140 2.595178 7.922595 31 C 6.470778 9.730620 11.798769 1.159995 9.244081 32 H 3.327950 4.961059 5.978744 10.940138 2.140765 33 H 2.963739 2.720380 4.198924 9.368191 2.164692 34 H 3.990893 3.305023 3.917092 10.997630 2.197736 35 H 2.808395 5.334570 7.110486 9.347178 2.829942 36 H 4.068592 5.512343 6.830474 11.091643 2.771301 37 H 3.275019 6.411621 7.883652 10.194419 3.500352 38 H 3.769388 1.992605 4.082459 9.652702 1.934929 39 H 5.246958 3.539897 4.826320 11.463880 2.713423 40 H 7.577864 5.922497 5.387752 15.027268 4.725764 41 H 7.554748 5.218164 5.569260 13.929831 4.711396 42 H 6.375073 3.227743 2.152829 12.897016 3.924979 43 H 3.356721 7.350438 8.732448 7.730763 5.807829 44 H 7.161907 2.101101 2.150392 12.001520 4.923955 45 H 4.091010 8.430891 10.131209 5.633759 7.126045 46 H 2.472437 5.646823 7.817715 5.649994 4.744265 47 H 5.836499 9.802054 11.669216 3.492064 8.899973 48 H 4.856355 7.560180 9.748574 3.492509 7.154088 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075522 0.000000 15 C 1.507526 2.900590 3.870921 2.495299 0.000000 16 C 3.166957 3.088394 1.393893 3.837926 4.492074 17 C 3.567080 3.638464 1.394848 3.628318 4.912652 18 C 3.672788 4.411627 5.890165 4.293271 2.217671 19 C 4.447781 4.387819 2.448943 4.860994 5.831818 20 C 4.744649 4.798005 2.438514 4.689438 6.168602 21 C 4.829772 2.528393 3.456402 6.032851 5.414053 22 C 3.915460 4.551109 6.182001 4.770536 2.436316 23 C 5.075507 5.073312 2.792492 5.193667 6.529373 24 C 4.941022 5.523475 7.021083 5.352729 3.585955 25 C 5.612395 3.475155 4.082751 6.531269 6.171756 26 C 6.160053 6.702973 8.326555 6.588491 4.722505 27 C 5.225898 5.710197 7.008910 5.442191 4.126462 28 C 7.353930 7.816616 9.424304 7.674060 5.972487 29 C 6.587283 6.980567 8.277392 6.710071 5.511156 30 C 7.538318 7.938269 9.403753 7.727712 6.302813 31 C 8.919025 9.261900 10.705487 9.041712 7.719918 32 H 1.093368 2.820438 2.635101 2.149376 2.110275 33 H 2.842349 1.091645 3.462449 4.184179 2.624548 34 H 2.746430 1.088995 2.863234 4.224680 3.072414 35 H 2.167554 4.191490 3.541528 1.090542 2.755609 36 H 2.171109 4.245527 2.704377 1.092563 3.447506 37 H 2.163675 4.706014 4.018083 1.092474 2.726289 38 H 3.224476 2.424250 2.713652 3.780722 3.754844 39 H 3.754693 3.880219 2.130412 3.633867 4.938890 40 H 5.160675 5.068000 3.424297 5.641539 6.474510 41 H 5.625715 5.706003 3.422495 5.392215 7.024277 42 H 4.987964 2.864162 3.752797 6.272079 5.569142 43 H 4.950313 5.421724 7.181567 5.813784 3.495954 44 H 6.467525 4.458264 4.880729 7.254567 7.021147 45 H 6.338560 6.920673 8.607351 6.861674 4.845962 46 H 4.582925 5.063025 6.147826 4.727745 3.726460 47 H 8.289250 8.742342 10.415581 8.629922 6.866059 48 H 7.054454 7.380086 8.513190 7.064638 6.144349 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630572 6.796716 0.000000 19 C 1.383866 2.783045 7.992315 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512282 4.146536 6.839073 4.231705 4.779628 22 C 6.655573 7.280649 1.367525 8.010997 8.550832 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900567 7.769792 1.475712 9.254083 9.142632 25 C 4.684470 4.172285 7.311651 5.295930 4.835146 26 C 9.124131 9.134325 2.510018 10.489405 10.501571 27 C 8.073758 7.529228 2.484028 9.380221 8.907348 28 C 10.313423 10.123086 3.780480 11.671388 11.503195 29 C 9.392547 8.694764 3.763652 10.680789 10.061231 30 C 10.435018 9.928205 4.269689 11.759734 11.305436 31 C 11.782753 11.147582 5.704850 13.092452 12.514349 32 H 2.751609 3.851144 4.310073 3.981720 4.821370 33 H 4.138241 4.472317 3.619754 5.461279 5.724282 34 H 2.923682 4.160076 4.698853 4.202640 5.157656 35 H 4.564345 3.834101 4.110072 5.586224 4.990219 36 H 3.375647 3.006523 5.356522 4.162619 3.855308 37 H 4.557285 4.631805 4.321657 5.525748 5.585544 38 H 3.997463 2.872344 4.913086 5.045458 4.186704 39 H 3.350802 1.082976 6.587386 3.865986 2.145374 40 H 2.151581 3.865431 8.647434 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413519 4.633181 7.090604 4.060034 5.146657 43 H 7.572863 8.317718 2.212361 8.918026 9.575064 44 H 5.568943 4.711319 8.037562 6.063939 5.265378 45 H 9.262041 9.535397 2.740325 10.627927 10.875489 46 H 7.296816 6.558433 2.673269 8.561114 7.928195 47 H 11.252777 11.158089 4.654792 12.618399 12.535915 48 H 9.717884 8.765485 4.630823 10.952278 10.099637 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793412 8.844296 0.000000 24 C 7.843031 2.537891 9.783420 0.000000 25 C 2.091290 7.716072 5.337623 8.015745 0.000000 26 C 8.968699 3.031557 11.090656 1.400534 9.218979 27 C 7.911944 3.763492 9.721623 1.400282 7.722851 28 C 9.999165 4.411651 12.189205 2.421701 10.037995 29 C 9.059736 4.946480 10.951973 2.422021 8.678109 30 C 10.041119 5.207927 12.127720 2.794162 9.793689 31 C 11.273121 6.619131 13.399416 4.229345 10.874278 32 H 4.832729 4.221099 4.846607 5.693979 5.970467 33 H 3.238947 3.841584 6.110543 4.617496 3.884538 34 H 2.644526 4.519296 5.146415 5.957420 4.136241 35 H 6.343433 4.880628 5.735271 4.918598 6.513559 36 H 6.019883 5.791770 4.337514 6.413348 6.495724 37 H 6.910559 4.657007 5.955658 5.393435 7.551916 38 H 3.704654 5.656250 5.087351 5.588748 3.184478 39 H 4.595829 7.261603 3.369154 7.389784 4.182821 40 H 4.722242 8.516213 2.161390 9.973720 6.026524 41 H 5.584035 9.420635 2.144255 9.811979 5.308926 42 H 1.080325 6.935650 4.875518 8.213677 3.150650 43 H 7.626901 1.079885 9.814549 2.942675 8.520658 44 H 3.135550 8.553149 5.900948 8.605798 1.080411 45 H 9.184362 2.744549 11.344311 2.162202 9.659411 46 H 7.222169 4.025526 8.807351 2.146585 6.913925 47 H 10.899298 5.074797 13.184722 3.404352 11.000532 48 H 9.327124 5.884775 11.093228 3.404991 8.707564 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803832 6.149353 8.073743 7.527822 8.391051 33 H 5.757604 4.828435 6.832263 6.067034 6.965615 34 H 7.023570 6.362704 8.230849 7.672797 8.517522 35 H 6.212412 4.762307 7.163779 5.942876 7.048836 36 H 7.669829 6.423077 8.738899 7.661760 8.736550 37 H 6.492491 5.654648 7.606936 6.901275 7.786390 38 H 6.948222 5.177906 7.789909 6.254263 7.489523 39 H 8.782822 6.971205 9.663831 8.044076 9.336602 40 H 11.151028 10.207427 12.381743 11.535252 12.558786 41 H 11.193724 9.449257 12.122589 10.524517 11.819420 42 H 9.271013 8.448598 10.383664 9.654001 10.558314 43 H 2.929450 4.299340 4.257880 5.300038 5.282877 44 H 9.812787 8.162364 10.524523 8.998519 10.153347 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280006 3.311360 0.000000 34 H 9.881830 2.593473 1.778241 0.000000 35 H 8.298181 3.058453 4.283881 4.731157 0.000000 36 H 10.024251 2.492571 4.743949 4.530547 1.775879 37 H 9.105284 2.474347 4.898134 4.856639 1.774418 38 H 8.656541 4.034875 2.572726 3.479122 3.481586 39 H 10.487009 4.307084 4.508510 4.617224 3.520240 40 H 13.918217 4.511744 6.141409 4.678046 6.461717 41 H 12.964774 5.797382 6.571419 6.157459 5.546197 42 H 11.838554 4.756459 3.632034 2.540596 6.742330 43 H 6.622789 5.156423 4.671934 5.293538 5.938730 44 H 11.138765 6.907506 4.774811 5.187908 7.120415 45 H 4.583627 6.828196 6.012215 7.076423 6.644679 46 H 4.597344 5.589872 4.283478 5.827754 3.960747 47 H 2.675814 8.947574 7.746803 9.088848 8.163852 48 H 2.675812 8.059998 6.517817 8.175871 6.188184 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980123 4.815740 0.000000 39 H 3.152708 4.691593 2.393513 0.000000 40 H 4.970395 6.179277 6.022936 4.948349 0.000000 41 H 4.520327 6.286950 4.733639 2.493933 4.298068 42 H 6.245943 7.042932 4.522036 5.253962 4.318946 43 H 6.830347 5.623617 6.644735 8.319429 9.355969 44 H 7.183451 8.308052 3.708321 4.557404 6.825459 45 H 7.949727 6.655154 7.500138 9.294536 11.201782 46 H 5.631617 5.100229 4.219366 5.944356 9.440626 47 H 9.706818 8.492885 8.836163 10.724665 13.291493 48 H 7.932187 7.348992 6.309685 8.009343 11.864026 41 42 43 44 45 41 H 0.000000 42 H 6.041788 0.000000 43 H 10.463839 7.606708 0.000000 44 H 5.539507 4.166573 9.360720 0.000000 45 H 11.637237 9.364777 2.295242 10.334948 0.000000 46 H 8.426132 7.828074 4.765986 7.323357 4.294927 47 H 13.175604 11.237196 4.714641 11.497318 2.454824 48 H 10.460084 10.014959 6.315970 8.904767 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627172 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9235128982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8813962003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1533 435. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000555 -0.000003477 -0.000002307 2 9 0.000000388 -0.000002257 -0.000000379 3 9 -0.000000306 0.000002016 0.000000486 4 8 -0.000000265 0.000001686 0.000000641 5 7 0.000000254 -0.000000980 0.000003133 6 7 0.000000132 -0.000000417 -0.000001658 7 7 -0.000000026 0.000000605 0.000004203 8 7 0.000000235 -0.000000766 0.000005640 9 7 -0.000000321 0.000001946 -0.000000588 10 6 -0.000000039 0.000000252 0.000000169 11 6 0.000000052 -0.000000434 -0.000001794 12 6 0.000000247 -0.000001290 0.000001527 13 6 -0.000000102 0.000000689 0.000000202 14 6 -0.000000258 0.000001145 -0.000003092 15 6 0.000000090 -0.000001253 -0.000001777 16 6 0.000000060 -0.000000578 0.000000026 17 6 -0.000000406 0.000002404 0.000000583 18 6 0.000000268 -0.000001541 -0.000001762 19 6 0.000000057 -0.000000163 0.000000042 20 6 -0.000000505 0.000002864 0.000000693 21 6 0.000000395 -0.000001607 0.000004245 22 6 0.000000513 -0.000003206 -0.000002194 23 6 -0.000000301 0.000001569 0.000000338 24 6 0.000000078 -0.000000797 -0.000001539 25 6 0.000000034 0.000000553 0.000005573 26 6 0.000000270 -0.000001786 -0.000002044 27 6 -0.000000169 0.000000912 -0.000000816 28 6 0.000000141 -0.000001035 -0.000001840 29 6 -0.000000220 0.000001574 -0.000000522 30 6 -0.000000057 0.000000655 -0.000001098 31 6 -0.000000418 0.000001271 -0.000000684 32 1 0.000000195 -0.000001397 -0.000002149 33 1 0.000000312 -0.000001494 0.000001619 34 1 0.000000465 -0.000002574 0.000001079 35 1 -0.000000435 0.000002172 -0.000002720 36 1 -0.000000364 0.000001743 -0.000003042 37 1 -0.000000215 0.000000704 -0.000004436 38 1 -0.000000292 0.000001789 0.000001908 39 1 -0.000000575 0.000003400 0.000000797 40 1 0.000000196 -0.000001174 -0.000000189 41 1 -0.000000712 0.000004229 0.000000951 42 1 0.000000558 -0.000002867 0.000003760 43 1 0.000000709 -0.000004357 -0.000002339 44 1 -0.000000153 0.000001633 0.000006578 45 1 0.000000478 -0.000003057 -0.000002603 46 1 -0.000000297 0.000001618 -0.000000475 47 1 0.000000267 -0.000001809 -0.000002132 48 1 -0.000000512 0.000002886 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006578 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000033 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 5.32D-11 DEPred=-2.43D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.41090171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 -0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84317 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75742 D7 1.35576 -0.00000 0.00000 0.00000 0.00000 1.35576 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00000 -0.00000 -1.02795 D11 1.05841 -0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12153 0.00000 0.00000 -0.00000 -0.00000 3.12153 D13 1.97337 -0.00000 0.00000 -0.00000 -0.00000 1.97337 D14 -2.22346 -0.00000 0.00000 -0.00000 -0.00000 -2.22346 D15 -0.16033 0.00000 0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01599 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99200 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22534 -0.00000 0.00000 -0.00000 -0.00000 1.22534 D36 1.17484 0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93666 0.00000 0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00000 -0.00000 -0.89101 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88804 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06358 -0.00000 0.00000 -0.00001 -0.00001 0.06358 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14875 D51 -1.99929 -0.00000 0.00000 -0.00001 -0.00001 -1.99929 D52 -0.96994 0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16520 -0.00000 0.00000 -0.00001 -0.00001 2.16519 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 -0.00000 0.00000 -0.00001 -0.00001 1.92998 D64 -1.22228 -0.00000 0.00000 -0.00001 -0.00001 -1.22229 D65 -2.17097 -0.00000 0.00000 -0.00001 -0.00001 -2.17097 D66 0.95995 -0.00000 0.00000 -0.00001 -0.00001 0.95995 D67 -0.10476 -0.00000 0.00000 -0.00001 -0.00001 -0.10477 D68 3.02616 -0.00000 0.00000 -0.00001 -0.00001 3.02615 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92633 -0.00000 0.00000 -0.00003 -0.00003 -2.92636 D90 0.21688 -0.00000 0.00000 -0.00003 -0.00003 0.21686 D91 0.22992 -0.00000 0.00000 -0.00003 -0.00003 0.22989 D92 -2.91004 -0.00000 0.00000 -0.00003 -0.00003 -2.91007 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11920 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.908249D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701240 2.596200 2 9 0 -3.549687 -1.000001 1.766476 3 9 0 -6.991846 -0.956891 -1.399045 4 8 0 -0.814830 0.236550 -1.265592 5 7 0 -2.119264 2.019133 0.700718 6 7 0 1.555793 -1.052663 0.249853 7 7 0 -1.848979 2.725782 -0.421538 8 7 0 -3.658854 3.572136 0.623503 9 7 0 8.633217 0.990179 -1.670529 10 6 0 -1.514162 -0.222343 -0.134551 11 6 0 -0.878703 -1.580819 0.288846 12 6 0 -1.367254 0.817527 1.004080 13 6 0 -2.998763 -0.433022 -0.467695 14 6 0 -0.818950 -2.561831 -0.886526 15 6 0 0.489520 -1.408352 0.897825 16 6 0 -3.943041 -0.806184 0.487306 17 6 0 -3.470912 -0.247402 -1.767011 18 6 0 2.659052 -0.984239 1.074820 19 6 0 -5.286130 -0.988512 0.208105 20 6 0 -4.810064 -0.419714 -2.100289 21 6 0 -3.203882 2.529744 1.300531 22 6 0 2.417616 -1.300324 2.383225 23 6 0 -5.695384 -0.787366 -1.100695 24 6 0 3.954108 -0.573983 0.498412 25 6 0 -2.799325 3.644595 -0.421949 26 6 0 5.152285 -0.726524 1.207354 27 6 0 3.990565 -0.017098 -0.785854 28 6 0 6.357724 -0.323861 0.655588 29 6 0 5.190606 0.387065 -1.349194 30 6 0 6.379804 0.236054 -0.627279 31 6 0 7.626009 0.652833 -1.204357 32 1 0 -1.530176 -1.997611 1.061711 33 1 0 -0.313113 1.081633 1.107631 34 1 0 -1.735309 0.429373 1.952648 35 1 0 -0.160349 -2.178852 -1.666816 36 1 0 -1.815112 -2.714639 -1.308435 37 1 0 -0.436378 -3.527040 -0.546657 38 1 0 -1.012754 1.183349 -1.366044 39 1 0 -2.758116 0.033494 -2.532424 40 1 0 -5.983028 -1.275051 0.985218 41 1 0 -5.163963 -0.273186 -3.113414 42 1 0 -3.613250 2.120620 2.212746 43 1 0 3.102532 -1.307145 3.218088 44 1 0 -2.866936 4.390567 -1.200564 45 1 0 5.152783 -1.174079 2.194933 46 1 0 3.064294 0.097015 -1.336204 47 1 0 7.280717 -0.446759 1.210525 48 1 0 5.210277 0.819899 -2.342907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755399 4.676627 0.000000 4 O 4.599858 4.266374 6.292666 0.000000 5 N 5.073727 3.506724 6.083402 2.957284 0.000000 6 N 2.560113 5.326242 8.705756 3.094915 4.810952 7 N 5.960606 4.643412 6.400522 2.824565 1.353465 8 N 7.159240 4.714100 5.975920 4.773184 2.188177 9 N 9.348030 12.813937 15.748251 9.486702 11.058816 10 C 3.851050 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107233 6.372502 2.392318 3.829919 12 C 3.663050 2.940693 6.368643 2.407097 1.449622 13 C 5.014809 2.369916 4.133590 2.419615 2.855130 14 C 3.920873 4.115174 6.398684 2.823942 5.019501 15 C 1.745041 4.151686 7.839022 3.014532 4.311874 16 C 5.234253 1.352246 3.588348 3.734388 3.369588 17 C 6.251326 3.613604 3.610506 2.745979 3.613007 18 C 2.534342 6.247165 9.962961 4.362993 5.656191 19 C 6.542595 2.333214 2.343800 4.864678 4.395183 20 C 7.400051 4.108181 2.353821 4.133921 4.586286 21 C 5.942882 3.577120 5.813176 4.189427 1.340483 22 C 1.715558 6.006604 10.146994 5.111218 5.867956 23 C 7.497712 3.587463 1.341107 4.989530 4.889801 24 C 3.981611 7.622101 11.115794 5.148926 6.606892 25 C 7.097807 5.188884 6.301240 4.032955 2.089256 26 C 4.705624 8.724203 12.422814 6.530653 7.789142 27 C 4.968945 8.020966 11.039591 4.835938 6.609550 28 C 6.079612 9.992399 13.521585 7.446510 8.794941 29 C 6.287205 9.382115 12.256461 6.007903 7.765306 30 C 6.759438 10.288474 13.446924 7.222894 8.785050 31 C 8.190473 11.681348 14.707509 8.451319 10.023295 32 H 2.775272 2.360158 6.080152 3.304472 4.075729 33 H 3.334473 3.904189 7.419197 2.568671 2.075251 34 H 3.346087 2.317269 6.386451 3.352840 2.059632 35 H 4.387983 4.966367 6.945088 2.534461 5.202465 36 H 4.787580 3.924769 5.467766 3.116395 5.151485 37 H 3.827547 4.629169 7.092700 3.850286 5.928581 38 H 5.212897 4.584291 6.350689 0.972467 2.488856 39 H 6.458471 4.491685 4.493315 2.328617 3.847610 40 H 6.949007 2.570441 2.608380 5.836212 5.085397 41 H 8.352872 5.191095 2.597628 4.752814 5.391894 42 H 5.822980 3.153010 5.825034 4.845587 2.128033 43 H 2.452440 6.815683 11.105722 6.150781 6.683444 44 H 8.043850 6.190937 6.756448 4.633705 3.130110 45 H 4.439282 8.714750 12.667117 7.041130 8.081580 46 H 4.898213 7.387477 10.111410 3.882274 5.891762 47 H 6.780240 10.858766 14.518131 8.493287 9.731401 48 H 7.108255 9.845610 12.366878 6.148399 8.026455 6 7 8 9 10 6 N 0.000000 7 N 5.130291 0.000000 8 N 6.980038 2.254789 0.000000 9 N 7.612556 10.698071 12.768089 0.000000 10 C 3.203408 2.980924 4.424073 10.334348 0.000000 11 C 2.491434 4.471341 5.864655 10.046184 1.558374 12 C 3.551151 2.430202 3.603351 10.353394 1.548997 13 C 4.652184 3.361871 4.203299 11.780292 1.536037 14 C 3.034527 5.407035 6.926095 10.127927 2.553819 15 C 1.297429 4.929539 6.487643 8.869566 2.546990 16 C 5.509475 4.205459 4.389647 12.885863 2.574302 17 C 5.475760 3.644282 4.509850 12.167615 2.548415 18 C 1.379286 6.027079 7.802574 6.864832 4.411210 19 C 6.842352 5.099651 4.860051 14.184242 3.864217 20 C 6.815273 4.634693 4.967816 13.523843 3.842662 21 C 6.049138 2.199935 1.323611 12.300991 3.533921 22 C 2.314163 6.502312 7.985047 7.766146 4.791672 23 C 7.380646 5.253408 5.111318 14.449678 4.328429 24 C 2.458216 6.738736 8.669668 5.389339 5.516001 25 C 6.440699 1.321883 1.355364 11.802877 4.085028 26 C 3.736030 7.974296 9.821177 4.831788 6.818828 27 C 2.841337 6.461918 8.566359 4.832337 5.546922 28 C 4.873839 8.821025 10.747635 3.509329 7.912093 29 C 4.223935 7.475687 9.609846 3.509783 6.841100 30 C 5.069638 8.599647 10.652162 2.595178 7.922601 31 C 6.470777 9.730638 11.798794 1.159995 9.244087 32 H 3.327950 4.961059 5.978743 10.940137 2.140765 33 H 2.963750 2.720380 4.198924 9.368210 2.164692 34 H 3.990902 3.305023 3.917092 10.997648 2.197735 35 H 2.808392 5.334569 7.110483 9.347169 2.829942 36 H 4.068590 5.512342 6.830469 11.091635 2.771301 37 H 3.275014 6.411620 7.883649 10.194406 3.500353 38 H 3.769391 1.992602 4.082456 9.652709 1.934929 39 H 5.246962 3.539885 4.826302 11.463882 2.713423 40 H 7.577866 5.922499 5.387749 15.027272 4.725764 41 H 7.554752 5.218154 5.569237 13.929831 4.711396 42 H 6.375084 3.227744 2.152828 12.897042 3.924978 43 H 3.356721 7.350431 8.732445 7.730767 5.807827 44 H 7.161913 2.101101 2.150392 12.001543 4.923954 45 H 4.091016 8.430866 10.131184 5.633759 7.126040 46 H 2.472430 5.646882 7.817776 5.649993 4.744282 47 H 5.836502 9.802040 11.669204 3.492065 8.899971 48 H 4.856351 7.560234 9.748635 3.492508 7.154102 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528204 0.000000 14 C 1.532141 3.910894 3.075522 0.000000 15 C 1.507526 2.900592 3.870921 2.495299 0.000000 16 C 3.166956 3.088394 1.393893 3.837923 4.492074 17 C 3.567084 3.638460 1.394848 3.628324 4.912654 18 C 3.672788 4.411632 5.890167 4.293271 2.217672 19 C 4.447781 4.387818 2.448943 4.860992 5.831819 20 C 4.744653 4.798001 2.438514 4.689443 6.168605 21 C 4.829771 2.528393 3.456397 6.032849 5.414055 22 C 3.915460 4.551107 6.182000 4.770538 2.436317 23 C 5.075510 5.073309 2.792492 5.193669 6.529375 24 C 4.941022 5.523485 7.021086 5.352726 3.585955 25 C 5.612394 3.475154 4.082747 6.531267 6.171756 26 C 6.160056 6.702969 8.326555 6.588500 4.722507 27 C 5.225895 5.710226 7.008918 5.442172 4.126461 28 C 7.353932 7.816616 9.424305 7.674065 5.972488 29 C 6.587280 6.980595 8.277400 6.710053 5.511155 30 C 7.538318 7.938283 9.403757 7.727705 6.302814 31 C 8.919024 9.261916 10.705491 9.041704 7.719918 32 H 1.093368 2.820437 2.635103 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184181 2.624550 34 H 2.746431 1.088995 2.863232 4.224681 3.072417 35 H 2.167554 4.191491 3.541527 1.090542 2.755610 36 H 2.171109 4.245527 2.704377 1.092563 3.447506 37 H 2.163676 4.706015 4.018084 1.092474 2.726290 38 H 3.224477 2.424248 2.713654 3.780723 3.754842 39 H 3.754698 3.880214 2.130412 3.633876 4.938893 40 H 5.160675 5.067999 3.424296 5.641537 6.474511 41 H 5.625720 5.705998 3.422494 5.392223 7.024280 42 H 4.987965 2.864163 3.752791 6.272077 5.569146 43 H 4.950312 5.421720 7.181566 5.813787 3.495954 44 H 6.467523 4.458264 4.880726 7.254564 7.021146 45 H 6.338567 6.920657 8.607349 6.861694 4.845967 46 H 4.582918 5.063070 6.147838 4.727712 3.726457 47 H 8.289253 8.742335 10.415580 8.629934 6.866061 48 H 7.054449 7.380124 8.513200 7.064611 6.144347 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630574 6.796718 0.000000 19 C 1.383866 2.783045 7.992317 0.000000 20 C 2.756217 1.390718 8.135582 2.424634 0.000000 21 C 3.512280 4.146524 6.839079 4.231700 4.779613 22 C 6.655573 7.280650 1.367525 8.010998 8.550833 23 C 2.364911 2.384075 8.635289 1.385967 1.384972 24 C 7.900570 7.769795 1.475712 9.254086 9.142634 25 C 4.684471 4.172273 7.311654 5.295928 4.835132 26 C 9.124131 9.134326 2.510018 10.489406 10.501573 27 C 8.073766 7.529232 2.484028 9.380228 8.907352 28 C 10.313424 10.123088 3.780480 11.671390 11.503197 29 C 9.392555 8.694769 3.763653 10.680795 10.061235 30 C 10.435022 9.928208 4.269690 11.759738 11.305439 31 C 11.782758 11.147585 5.704850 13.092456 12.514351 32 H 2.751609 3.851149 4.310073 3.981722 4.821376 33 H 4.138241 4.472314 3.619760 5.461278 5.724279 34 H 2.923681 4.160072 4.698860 4.202637 5.157651 35 H 4.564342 3.834105 4.110071 5.586222 4.990223 36 H 3.375643 3.006530 5.356522 4.162616 3.855315 37 H 4.557282 4.631811 4.321656 5.525747 5.585551 38 H 3.997465 2.872344 4.913085 5.045459 4.186704 39 H 3.350802 1.082976 6.587389 3.865986 2.145374 40 H 2.151581 3.865431 8.647436 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413516 4.633169 7.090613 4.060027 5.146643 43 H 7.572862 8.317717 2.212361 8.918026 9.575064 44 H 5.568944 4.711306 8.037565 6.063938 5.265363 45 H 9.262038 9.535399 2.740326 10.627927 10.875492 46 H 7.296828 6.558439 2.673269 8.561124 7.928200 47 H 11.252776 11.158090 4.654792 12.618398 12.535916 48 H 9.717895 8.765490 4.630823 10.952286 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793401 8.844297 0.000000 24 C 7.843043 2.537892 9.783423 0.000000 25 C 2.091290 7.716067 5.337615 8.015754 0.000000 26 C 8.968694 3.031555 11.090658 1.400534 9.218969 27 C 7.911983 3.763495 9.721627 1.400282 7.722890 28 C 9.999165 4.411650 12.189207 2.421701 10.037991 29 C 9.059776 4.946483 10.951977 2.422021 8.678149 30 C 10.041140 5.207928 12.127723 2.794162 9.793708 31 C 11.273145 6.619133 13.399419 4.229345 10.874299 32 H 4.832729 4.221099 4.846611 5.693979 5.970466 33 H 3.238947 3.841581 6.110540 4.617508 3.884538 34 H 2.644526 4.519296 5.146411 5.957432 4.136241 35 H 6.343431 4.880630 5.735272 4.918594 6.513557 36 H 6.019879 5.791772 4.337516 6.413345 6.495721 37 H 6.910558 4.657012 5.955662 5.393429 7.551914 38 H 3.704651 5.656243 5.087351 5.588750 3.184475 39 H 4.595815 7.261603 3.369154 7.389786 4.182804 40 H 4.722240 8.516214 2.161390 9.973723 6.026525 41 H 5.584017 9.420637 2.144255 9.811982 5.308908 42 H 1.080325 6.935652 4.875505 8.213692 3.150649 43 H 7.626900 1.079885 9.814549 2.942676 8.520652 44 H 3.135550 8.553144 5.900939 8.605807 1.080411 45 H 9.184340 2.744545 11.344312 2.162203 9.659384 46 H 7.222227 4.025531 8.807357 2.146585 6.913986 47 H 10.899288 5.074795 13.184723 3.404352 11.000517 48 H 9.327179 5.884779 11.093233 3.404991 8.707623 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454139 1.435183 32 H 6.803834 6.149350 8.073744 7.527819 8.391051 33 H 5.757599 4.828472 6.832263 6.067069 6.965634 34 H 7.023568 6.362732 8.230851 7.672825 8.517538 35 H 6.212422 4.762285 7.163785 5.942855 7.048830 36 H 7.669837 6.423060 8.738904 7.661743 8.736544 37 H 6.492503 5.654620 7.606942 6.901248 7.786380 38 H 6.948215 5.177924 7.789905 6.254281 7.489530 39 H 8.782824 6.971209 9.663832 8.044080 9.336604 40 H 11.151028 10.207434 12.381744 11.535259 12.558790 41 H 11.193727 9.449259 12.122591 10.524519 11.819422 42 H 9.271011 8.448636 10.383668 9.654041 10.558336 43 H 2.929447 4.299346 4.257878 5.300043 5.282880 44 H 9.812776 8.162402 10.524518 8.998561 10.153365 45 H 1.084260 3.402124 2.131745 3.872911 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280025 3.311359 0.000000 34 H 9.881847 2.593472 1.778241 0.000000 35 H 8.298173 3.058453 4.283884 4.731158 0.000000 36 H 10.024243 2.492571 4.743950 4.530545 1.775879 37 H 9.105272 2.474347 4.898135 4.856640 1.774418 38 H 8.656548 4.034875 2.572724 3.479120 3.481587 39 H 10.487010 4.307090 4.508507 4.617220 3.520248 40 H 13.918221 4.511744 6.141408 4.678044 6.461714 41 H 12.964775 5.797389 6.571416 6.157454 5.546203 42 H 11.838579 4.756459 3.632035 2.540597 6.742329 43 H 6.622792 5.156422 4.671929 5.293538 5.938733 44 H 11.138786 6.907505 4.774811 5.187907 7.120412 45 H 4.583626 6.828202 6.012194 7.076409 6.644700 46 H 4.597343 5.589867 4.283535 5.827795 3.960706 47 H 2.675814 8.947576 7.746794 9.088843 8.163865 48 H 2.675812 8.059994 6.517864 8.175908 6.188152 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980126 4.815741 0.000000 39 H 3.152719 4.691602 2.393511 0.000000 40 H 4.970391 6.179274 6.022938 4.948349 0.000000 41 H 4.520337 6.286960 4.733638 2.493933 4.298068 42 H 6.245939 7.042932 4.522034 5.253950 4.318941 43 H 6.830349 5.623622 6.644727 8.319428 9.355969 44 H 7.183448 8.308050 3.708318 4.557387 6.825460 45 H 7.949746 6.655183 7.500124 9.294539 11.201781 46 H 5.631587 5.100183 4.219399 5.944361 9.440636 47 H 9.706829 8.492901 8.836154 10.724666 13.291492 48 H 7.932161 7.348953 6.309713 8.009347 11.864035 41 42 43 44 45 41 H 0.000000 42 H 6.041771 0.000000 43 H 10.463839 7.606709 0.000000 44 H 5.539487 4.166573 9.360713 0.000000 45 H 11.637242 9.364758 2.295230 10.334920 0.000000 46 H 8.426134 7.828130 4.765995 7.323419 4.294927 47 H 13.175607 11.237188 4.714637 11.497300 2.454823 48 H 10.460085 10.015013 6.315977 8.904829 4.956939 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833777 0.0627171 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234505070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8813338033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3594 840. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2565 208. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000615 -0.000003419 -0.000002206 2 9 0.000000404 -0.000002265 -0.000000381 3 9 -0.000000269 0.000001992 0.000000494 4 8 -0.000000164 0.000001530 0.000000729 5 7 0.000000376 -0.000000909 0.000003386 6 7 0.000000120 -0.000000321 -0.000001744 7 7 -0.000000140 0.000000644 0.000004258 8 7 0.000000420 -0.000000613 0.000005792 9 7 -0.000000308 0.000001942 -0.000000555 10 6 -0.000000003 0.000000185 -0.000000034 11 6 -0.000000029 -0.000000433 -0.000001799 12 6 0.000000295 -0.000001335 0.000001658 13 6 -0.000000121 0.000000635 0.000000328 14 6 -0.000000276 0.000001238 -0.000003021 15 6 0.000000114 -0.000001272 -0.000001880 16 6 -0.000000036 -0.000000579 -0.000000152 17 6 -0.000000355 0.000002343 0.000000647 18 6 0.000000202 -0.000001604 -0.000001821 19 6 0.000000223 -0.000000163 0.000000175 20 6 -0.000000501 0.000002888 0.000000667 21 6 0.000000215 -0.000001728 0.000004098 22 6 0.000000472 -0.000003225 -0.000002177 23 6 -0.000000422 0.000001601 0.000000284 24 6 0.000000083 -0.000000731 -0.000001567 25 6 -0.000000122 0.000000658 0.000005330 26 6 0.000000217 -0.000001829 -0.000001987 27 6 -0.000000155 0.000000880 -0.000000752 28 6 0.000000256 -0.000001100 -0.000001670 29 6 -0.000000515 0.000001658 -0.000000707 30 6 -0.000000218 0.000000556 -0.000000916 31 6 -0.000000099 0.000001383 -0.000000897 32 1 0.000000178 -0.000001360 -0.000002203 33 1 0.000000307 -0.000001495 0.000001632 34 1 0.000000487 -0.000002568 0.000001104 35 1 -0.000000419 0.000002175 -0.000002761 36 1 -0.000000352 0.000001751 -0.000003042 37 1 -0.000000211 0.000000699 -0.000004426 38 1 -0.000000326 0.000001761 0.000001902 39 1 -0.000000610 0.000003362 0.000000777 40 1 0.000000162 -0.000001158 -0.000000205 41 1 -0.000000705 0.000004205 0.000000934 42 1 0.000000647 -0.000002886 0.000003717 43 1 0.000000703 -0.000004367 -0.000002318 44 1 -0.000000133 0.000001629 0.000006587 45 1 0.000000489 -0.000003100 -0.000002665 46 1 -0.000000288 0.000001668 -0.000000448 47 1 0.000000283 -0.000001854 -0.000002176 48 1 -0.000000491 0.000002933 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006587 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000056 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 1.14D-11 DEPred=-8.91D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.83832006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987531D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84317 -0.00000 0.00000 -0.00001 -0.00001 -2.84318 D6 -0.75742 -0.00000 0.00000 -0.00001 -0.00001 -0.75743 D7 1.35576 0.00000 0.00000 -0.00001 -0.00001 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00001 0.00001 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12153 -0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97337 0.00000 0.00000 0.00001 0.00001 1.97338 D14 -2.22346 0.00000 0.00000 0.00001 0.00001 -2.22345 D15 -0.16033 -0.00000 0.00000 0.00001 0.00001 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92119 D31 1.25050 -0.00000 0.00000 0.00000 0.00000 1.25050 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 0.00000 0.00000 -0.82031 D35 1.22534 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 -0.00000 0.00000 0.00000 0.00000 -2.93666 D38 -0.89101 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 -0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06358 -0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14875 0.00000 0.00000 0.00001 0.00001 1.14876 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96994 0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16519 0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92998 0.00000 0.00000 0.00001 0.00001 1.92999 D64 -1.22229 0.00000 0.00000 0.00001 0.00001 -1.22228 D65 -2.17097 0.00000 0.00000 0.00001 0.00001 -2.17097 D66 0.95995 0.00000 0.00000 0.00001 0.00001 0.95995 D67 -0.10477 0.00000 0.00000 0.00001 0.00001 -0.10476 D68 3.02615 0.00000 0.00000 0.00001 0.00001 3.02616 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12335 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92636 0.00000 0.00000 0.00005 0.00005 -2.92631 D90 0.21686 0.00000 0.00000 0.00005 0.00005 0.21690 D91 0.22989 0.00000 0.00000 0.00005 0.00005 0.22995 D92 -2.91007 0.00000 0.00000 0.00005 0.00005 -2.91002 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D112 -0.01140 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.363574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701245 2.596202 2 9 0 -3.549688 -0.999965 1.766485 3 9 0 -6.991847 -0.956908 -1.399035 4 8 0 -0.814830 0.236535 -1.265603 5 7 0 -2.119252 2.019138 0.700703 6 7 0 1.555789 -1.052663 0.249855 7 7 0 -1.848976 2.725778 -0.421561 8 7 0 -3.658833 3.572152 0.623496 9 7 0 8.633211 0.990201 -1.670513 10 6 0 -1.514161 -0.222346 -0.134557 11 6 0 -0.878707 -1.580821 0.288849 12 6 0 -1.367244 0.817532 1.004067 13 6 0 -2.998764 -0.433025 -0.467695 14 6 0 -0.818956 -2.561841 -0.886517 15 6 0 0.489516 -1.408354 0.897827 16 6 0 -3.943042 -0.806169 0.487312 17 6 0 -3.470912 -0.247429 -1.767014 18 6 0 2.659048 -0.984241 1.074821 19 6 0 -5.286131 -0.988500 0.208114 20 6 0 -4.810065 -0.419745 -2.100290 21 6 0 -3.203860 2.529760 1.300524 22 6 0 2.417614 -1.300329 2.383225 23 6 0 -5.695385 -0.787378 -1.100689 24 6 0 3.954103 -0.573980 0.498415 25 6 0 -2.799316 3.644597 -0.421968 26 6 0 5.152287 -0.726579 1.207332 27 6 0 3.990551 -0.017034 -0.785824 28 6 0 6.357726 -0.323910 0.655569 29 6 0 5.190591 0.387136 -1.349161 30 6 0 6.379797 0.236067 -0.627271 31 6 0 7.626002 0.652851 -1.204346 32 1 0 -1.530183 -1.997605 1.061716 33 1 0 -0.313102 1.081634 1.107610 34 1 0 -1.735295 0.429385 1.952640 35 1 0 -0.160352 -2.178869 -1.666809 36 1 0 -1.815117 -2.714648 -1.308426 37 1 0 -0.436388 -3.527048 -0.546640 38 1 0 -1.012759 1.183331 -1.366066 39 1 0 -2.758116 0.033451 -2.532433 40 1 0 -5.983030 -1.275024 0.985232 41 1 0 -5.163963 -0.273236 -3.113418 42 1 0 -3.613221 2.120643 2.212746 43 1 0 3.102531 -1.307149 3.218087 44 1 0 -2.866930 4.390565 -1.200587 45 1 0 5.152790 -1.174187 2.194888 46 1 0 3.064274 0.097124 -1.336156 47 1 0 7.280724 -0.446854 1.210486 48 1 0 5.210257 0.820019 -2.342854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599863 4.266373 6.292667 0.000000 5 N 5.073733 3.506711 6.083415 2.957288 0.000000 6 N 2.560113 5.326241 8.705751 3.094911 4.810941 7 N 5.960617 4.643397 6.400528 2.824570 1.353465 8 N 7.159243 4.714084 5.975952 4.773194 2.188177 9 N 9.348027 12.813928 15.748251 9.486698 11.058791 10 C 3.851054 2.891716 5.669527 1.406735 2.467397 11 C 2.834481 3.107240 6.372496 2.392317 3.829919 12 C 3.663055 2.940686 6.368650 2.407098 1.449622 13 C 5.014809 2.369915 4.133590 2.419615 2.855135 14 C 3.920869 4.115188 6.398678 2.823939 5.019503 15 C 1.745042 4.151688 7.839017 3.014533 4.311871 16 C 5.234254 1.352246 3.588348 3.734389 3.369586 17 C 6.251324 3.613604 3.610506 2.745980 3.613024 18 C 2.534341 6.247163 9.962956 4.362992 5.656182 19 C 6.542593 2.333214 2.343800 4.864678 4.395186 20 C 7.400047 4.108181 2.353821 4.133922 4.586304 21 C 5.942882 3.577104 5.813202 4.189434 1.340483 22 C 1.715557 6.006603 10.146990 5.111222 5.867955 23 C 7.497709 3.587464 1.341106 4.989531 4.889813 24 C 3.981610 7.622096 11.115790 5.148923 6.606877 25 C 7.097815 5.188867 6.301256 4.032963 2.089257 26 C 4.705624 8.724205 12.422810 6.530656 7.789154 27 C 4.968942 8.020950 11.039587 4.835925 6.609498 28 C 6.079612 9.992398 13.521582 7.446513 8.794945 29 C 6.287202 9.382099 12.256458 6.007890 7.765255 30 C 6.759436 10.288465 13.446921 7.222889 8.785027 31 C 8.190470 11.681339 14.707507 8.451314 10.023270 32 H 2.775273 2.360167 6.080142 3.304471 4.075728 33 H 3.334483 3.904185 7.419203 2.568669 2.075251 34 H 3.346086 2.317265 6.386461 3.352840 2.059632 35 H 4.387978 4.966379 6.945086 2.534459 5.202467 36 H 4.787576 3.924786 5.467760 3.116391 5.151488 37 H 3.827539 4.629183 7.092690 3.850284 5.928582 38 H 5.212909 4.584285 6.350686 0.972467 2.488862 39 H 6.458469 4.491685 4.493315 2.328619 3.847632 40 H 6.949006 2.570441 2.608379 5.836212 5.085395 41 H 8.352866 5.191095 2.597629 4.752815 5.391917 42 H 5.822975 3.152996 5.825067 4.845593 2.128032 43 H 2.452440 6.815683 11.105718 6.150785 6.683444 44 H 8.043860 6.190920 6.756462 4.633714 3.130111 45 H 4.439282 8.714758 12.667111 7.041137 8.081615 46 H 4.898208 7.387454 10.111405 3.882249 5.891679 47 H 6.780241 10.858771 14.518129 8.493293 9.731421 48 H 7.108251 9.845590 12.366875 6.148381 8.026383 6 7 8 9 10 6 N 0.000000 7 N 5.130286 0.000000 8 N 6.980028 2.254789 0.000000 9 N 7.612556 10.698054 12.768058 0.000000 10 C 3.203403 2.980925 4.424079 10.334341 0.000000 11 C 2.491434 4.471342 5.864658 10.046186 1.558373 12 C 3.551139 2.430203 3.603352 10.353372 1.548998 13 C 4.652180 3.361871 4.203311 11.780288 1.536037 14 C 3.034530 5.407036 6.926103 10.127938 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546989 16 C 5.509473 4.205451 4.389649 12.885857 2.574303 17 C 5.475754 3.644295 4.509884 12.167615 2.548415 18 C 1.379286 6.027078 7.802565 6.864831 4.411207 19 C 6.842348 5.099647 4.860060 14.184238 3.864217 20 C 6.815267 4.634706 4.967855 13.523843 3.842662 21 C 6.049126 2.199935 1.323611 12.300958 3.533926 22 C 2.314163 6.502319 7.985043 7.766142 4.791673 23 C 7.380641 5.253413 5.111346 14.449677 4.328430 24 C 2.458217 6.738730 8.669651 5.389338 5.515996 25 C 6.440694 1.321883 1.355364 11.802854 4.085031 26 C 3.736026 7.974317 9.821190 4.831787 6.818830 27 C 2.841342 6.461871 8.566301 4.832338 5.546906 28 C 4.873836 8.821040 10.747640 3.509328 7.912093 29 C 4.223939 7.475640 9.609787 3.509785 6.841085 30 C 5.069638 8.599632 10.652134 2.595178 7.922594 31 C 6.470778 9.730621 11.798764 1.159995 9.244080 32 H 3.327951 4.961058 5.978744 10.940139 2.140764 33 H 2.963734 2.720383 4.198923 9.368183 2.164691 34 H 3.990887 3.305023 3.917092 10.997621 2.197736 35 H 2.808394 5.334572 7.110492 9.347180 2.829943 36 H 4.068592 5.512342 6.830480 11.091645 2.771301 37 H 3.275020 6.411622 7.883655 10.194423 3.500352 38 H 3.769390 1.992609 4.082466 9.652706 1.934928 39 H 5.246956 3.539908 4.826343 11.463883 2.713423 40 H 7.577864 5.922491 5.387751 15.027267 4.725764 41 H 7.554745 5.218173 5.569286 13.929834 4.711396 42 H 6.375067 3.227743 2.152829 12.897004 3.924982 43 H 3.356721 7.350439 8.732441 7.730760 5.807828 44 H 7.161910 2.101101 2.150393 12.001524 4.923957 45 H 4.091007 8.430910 10.131223 5.633758 7.126047 46 H 2.472441 5.646798 7.817686 5.649995 4.744257 47 H 5.836498 9.802071 11.669228 3.492063 8.899975 48 H 4.856357 7.560162 9.748549 3.492510 7.154083 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910893 3.075522 0.000000 15 C 1.507526 2.900588 3.870919 2.495299 0.000000 16 C 3.166958 3.088394 1.393893 3.837930 4.492074 17 C 3.567076 3.638468 1.394848 3.628312 4.912649 18 C 3.672788 4.411623 5.890163 4.293271 2.217671 19 C 4.447780 4.387820 2.448943 4.860995 5.831817 20 C 4.744645 4.798010 2.438515 4.689432 6.168599 21 C 4.829772 2.528393 3.456408 6.032853 5.414050 22 C 3.915460 4.551105 6.181999 4.770536 2.436316 23 C 5.075505 5.073316 2.792492 5.193664 6.529371 24 C 4.941022 5.523470 7.021082 5.352730 3.585955 25 C 5.612396 3.475155 4.082753 6.531271 6.171757 26 C 6.160051 6.702975 8.326555 6.588485 4.722503 27 C 5.225900 5.710182 7.008907 5.442200 4.126464 28 C 7.353929 7.816617 9.424305 7.674055 5.972486 29 C 6.587285 6.980554 8.277390 6.710079 5.511157 30 C 7.538318 7.938262 9.403752 7.727713 6.302813 31 C 8.919025 9.261894 10.705486 9.041713 7.719918 32 H 1.093368 2.820438 2.635098 2.149376 2.110275 33 H 2.842349 1.091645 3.462450 4.184178 2.624547 34 H 2.746429 1.088995 2.863237 4.224680 3.072409 35 H 2.167554 4.191489 3.541529 1.090542 2.755609 36 H 2.171109 4.245528 2.704376 1.092563 3.447505 37 H 2.163675 4.706013 4.018082 1.092474 2.726289 38 H 3.224477 2.424252 2.713649 3.780720 3.754847 39 H 3.754688 3.880224 2.130412 3.633858 4.938887 40 H 5.160676 5.068000 3.424297 5.641543 6.474510 41 H 5.625710 5.706008 3.422495 5.392206 7.024273 42 H 4.987964 2.864161 3.752804 6.272081 5.569137 43 H 4.950312 5.421720 7.181566 5.813784 3.495954 44 H 6.467526 4.458265 4.880730 7.254570 7.021149 45 H 6.338556 6.920682 8.607351 6.861661 4.845959 46 H 4.582929 5.063001 6.147822 4.727763 3.726462 47 H 8.289247 8.742348 10.415583 8.629914 6.866058 48 H 7.054457 7.380068 8.513187 7.064651 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796714 0.000000 19 C 1.383865 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512283 4.146552 6.839067 4.231710 4.779645 22 C 6.655572 7.280647 1.367525 8.010995 8.550829 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900566 7.769791 1.475712 9.254082 9.142631 25 C 4.684466 4.172297 7.311652 5.295927 4.835158 26 C 9.124131 9.134324 2.510018 10.489405 10.501569 27 C 8.073755 7.529226 2.484027 9.380219 8.907348 28 C 10.313424 10.123086 3.780480 11.671388 11.503195 29 C 9.392544 8.694764 3.763652 10.680786 10.061232 30 C 10.435016 9.928205 4.269689 11.759733 11.305436 31 C 11.782752 11.147583 5.704849 13.092451 12.514350 32 H 2.751609 3.851138 4.310073 3.981718 4.821364 33 H 4.138242 4.472319 3.619750 5.461279 5.724285 34 H 2.923684 4.160081 4.698846 4.202643 5.157662 35 H 4.564349 3.834098 4.110071 5.586226 4.990216 36 H 3.375652 3.006514 5.356522 4.162621 3.855300 37 H 4.557287 4.631798 4.321658 5.525748 5.585536 38 H 3.997460 2.872343 4.913090 5.045454 4.186702 39 H 3.350802 1.082976 6.587385 3.865986 2.145374 40 H 2.151581 3.865431 8.647433 1.082440 3.409955 41 H 3.839260 2.163305 8.902042 3.399868 1.083115 42 H 3.413523 4.633197 7.090594 4.060044 5.146678 43 H 7.572861 8.317716 2.212360 8.918023 9.575061 44 H 5.568938 4.711329 8.037565 6.063935 5.265389 45 H 9.262042 9.535396 2.740325 10.627926 10.875487 46 H 7.296811 6.558431 2.673268 8.561111 7.928195 47 H 11.252779 11.158090 4.654792 12.618399 12.535915 48 H 9.717881 8.765485 4.630822 10.952275 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887873 0.000000 23 C 4.793425 8.844294 0.000000 24 C 7.843024 2.537890 9.783419 0.000000 25 C 2.091291 7.716071 5.337629 8.015745 0.000000 26 C 8.968702 3.031558 11.090655 1.400534 9.218990 27 C 7.911926 3.763489 9.721622 1.400282 7.722838 28 C 9.999166 4.411651 12.189205 2.421701 10.038005 29 C 9.059718 4.946478 10.951972 2.422021 8.678097 30 C 10.041111 5.207926 12.127720 2.794161 9.793689 31 C 11.273113 6.619130 13.399416 4.229344 10.874278 32 H 4.832728 4.221100 4.846603 5.693980 5.970466 33 H 3.238946 3.841582 6.110545 4.617490 3.884539 34 H 2.644526 4.519288 5.146420 5.957412 4.136242 35 H 6.343437 4.880626 5.735271 4.918597 6.513564 36 H 6.019887 5.791770 4.337511 6.413348 6.495726 37 H 6.910561 4.657008 5.955654 5.393437 7.551918 38 H 3.704659 5.656254 5.087348 5.588752 3.184484 39 H 4.595847 7.261601 3.369154 7.389783 4.182839 40 H 4.722243 8.516211 2.161390 9.973719 6.026518 41 H 5.584056 9.420632 2.144255 9.811978 5.308943 42 H 1.080325 6.935638 4.875536 8.213666 3.150650 43 H 7.626893 1.079885 9.814546 2.942673 8.520656 44 H 3.135550 8.553151 5.900951 8.605801 1.080411 45 H 9.184373 2.744552 11.344309 2.162202 9.659430 46 H 7.222140 4.025523 8.807350 2.146584 6.913899 47 H 10.899305 5.074798 13.184722 3.404353 11.000550 48 H 9.327099 5.884772 11.093228 3.404991 8.707543 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803830 6.149356 8.073742 7.527823 8.391052 33 H 5.757608 4.828415 6.832264 6.067017 6.965607 34 H 7.023569 6.362688 8.230846 7.672782 8.517513 35 H 6.212404 4.762317 7.163773 5.942885 7.048837 36 H 7.669822 6.423085 8.738894 7.661767 8.736550 37 H 6.492483 5.654662 7.606930 6.901288 7.786393 38 H 6.948231 5.177902 7.789918 6.254260 7.489527 39 H 8.782822 6.971205 9.663831 8.044077 9.336603 40 H 11.151027 10.207425 12.381743 11.535250 12.558784 41 H 11.193722 9.449257 12.122588 10.524518 11.819421 42 H 9.271011 8.448576 10.383661 9.653980 10.558301 43 H 2.929453 4.299335 4.257880 5.300033 5.282874 44 H 9.812802 8.162353 10.524537 8.998509 10.153350 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279998 3.311361 0.000000 34 H 9.881821 2.593472 1.778241 0.000000 35 H 8.298182 3.058454 4.283878 4.731156 0.000000 36 H 10.024252 2.492571 4.743947 4.530548 1.775879 37 H 9.105288 2.474347 4.898132 4.856637 1.774418 38 H 8.656544 4.034874 2.572729 3.479124 3.481585 39 H 10.487010 4.307078 4.508514 4.617230 3.520233 40 H 13.918216 4.511743 6.141409 4.678049 6.461721 41 H 12.964775 5.797374 6.571423 6.157466 5.546191 42 H 11.838541 4.756458 3.632031 2.540594 6.742333 43 H 6.622786 5.156424 4.671932 5.293531 5.938729 44 H 11.138768 6.907505 4.774812 5.187908 7.120420 45 H 4.583627 6.828193 6.012227 7.076428 6.644664 46 H 4.597344 5.589876 4.283447 5.827730 3.960768 47 H 2.675813 8.947572 7.746809 9.088850 8.163842 48 H 2.675813 8.060001 6.517793 8.175851 6.188199 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815738 0.000000 39 H 3.152695 4.691583 2.393514 0.000000 40 H 4.970401 6.179279 6.022933 4.948348 0.000000 41 H 4.520316 6.286939 4.733638 2.493932 4.298068 42 H 6.245948 7.042933 4.522041 5.253980 4.318952 43 H 6.830347 5.623618 6.644739 8.319428 9.355966 44 H 7.183452 8.308055 3.708326 4.557422 6.825451 45 H 7.949714 6.655136 7.500151 9.294535 11.201782 46 H 5.631633 5.100254 4.219353 5.944355 9.440622 47 H 9.706809 8.492874 8.836175 10.724666 13.291494 48 H 7.932200 7.349011 6.309678 8.009344 11.864023 41 42 43 44 45 41 H 0.000000 42 H 6.041812 0.000000 43 H 10.463835 7.606694 0.000000 44 H 5.539523 4.166574 9.360721 0.000000 45 H 11.637234 9.364783 2.295251 10.334971 0.000000 46 H 8.426133 7.828044 4.765980 7.323333 4.294927 47 H 13.175603 11.237197 4.714644 11.497338 2.454825 48 H 10.460086 10.014932 6.315965 8.904747 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627172 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9235194970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8814028033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2739 1890. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000494 -0.000003564 -0.000002416 2 9 0.000000345 -0.000002252 -0.000000343 3 9 -0.000000426 0.000002027 0.000000440 4 8 -0.000000411 0.000001855 0.000000548 5 7 -0.000000068 -0.000001053 0.000003188 6 7 -0.000000009 -0.000000586 -0.000001478 7 7 0.000000194 0.000000499 0.000003907 8 7 0.000000168 -0.000001088 0.000005479 9 7 -0.000000550 0.000001865 -0.000000517 10 6 -0.000000084 0.000000216 0.000000387 11 6 0.000000091 -0.000000363 -0.000001764 12 6 0.000000278 -0.000001338 0.000001288 13 6 -0.000000136 0.000000737 0.000000138 14 6 -0.000000262 0.000001080 -0.000003147 15 6 0.000000227 -0.000001124 -0.000001784 16 6 0.000000279 -0.000000524 0.000000079 17 6 -0.000000443 0.000002471 0.000000546 18 6 0.000000241 -0.000001449 -0.000001754 19 6 -0.000000187 -0.000000151 -0.000000134 20 6 -0.000000469 0.000002838 0.000000675 21 6 0.000000579 -0.000001408 0.000004341 22 6 0.000000583 -0.000003224 -0.000002139 23 6 -0.000000093 0.000001540 0.000000519 24 6 0.000000162 -0.000000881 -0.000001548 25 6 0.000000062 0.000000656 0.000005922 26 6 0.000000299 -0.000001709 -0.000002143 27 6 -0.000000189 0.000000943 -0.000000871 28 6 -0.000000045 -0.000001138 -0.000001773 29 6 -0.000000210 0.000001533 -0.000000421 30 6 -0.000000168 0.000000653 -0.000001139 31 6 -0.000000003 0.000001433 -0.000000816 32 1 0.000000257 -0.000001468 -0.000002099 33 1 0.000000313 -0.000001465 0.000001602 34 1 0.000000426 -0.000002549 0.000001058 35 1 -0.000000459 0.000002160 -0.000002666 36 1 -0.000000373 0.000001723 -0.000003051 37 1 -0.000000210 0.000000693 -0.000004461 38 1 -0.000000234 0.000001816 0.000001921 39 1 -0.000000523 0.000003417 0.000000827 40 1 0.000000244 -0.000001175 -0.000000161 41 1 -0.000000731 0.000004227 0.000000960 42 1 0.000000492 -0.000002807 0.000003762 43 1 0.000000735 -0.000004347 -0.000002338 44 1 -0.000000163 0.000001618 0.000006561 45 1 0.000000479 -0.000003074 -0.000002552 46 1 -0.000000298 0.000001632 -0.000000472 47 1 0.000000306 -0.000001817 -0.000002124 48 1 -0.000000503 0.000002925 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000068 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -9.78D-11 DEPred=-2.36D-11 R= 4.14D+00 Trust test= 4.14D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.22646779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75743 0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 -0.00000 0.00000 -0.00000 -0.00000 -1.02795 D11 1.05841 -0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 0.00000 0.00000 -0.00000 -0.00000 1.97338 D14 -2.22345 -0.00000 0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 0.00000 0.00000 0.00000 0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99200 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 -0.00000 0.00000 0.00000 0.00000 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 0.00000 0.00000 0.00000 0.00000 -2.93666 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 0.00000 0.00000 -0.00001 -0.00001 0.06358 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00001 -1.99929 D52 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16521 -0.00000 0.00000 -0.00001 -0.00001 2.16520 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 -0.00000 0.00000 -0.00000 -0.00000 1.92998 D64 -1.22228 -0.00000 0.00000 -0.00001 -0.00001 -1.22228 D65 -2.17097 0.00000 0.00000 -0.00000 -0.00000 -2.17097 D66 0.95995 -0.00000 0.00000 -0.00001 -0.00001 0.95995 D67 -0.10476 -0.00000 0.00000 -0.00000 -0.00000 -0.10476 D68 3.02616 -0.00000 0.00000 -0.00001 -0.00001 3.02615 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92631 -0.00000 0.00000 -0.00002 -0.00002 -2.92633 D90 0.21690 -0.00000 0.00000 -0.00002 -0.00002 0.21689 D91 0.22995 -0.00000 0.00000 -0.00002 -0.00002 0.22992 D92 -2.91002 -0.00000 0.00000 -0.00002 -0.00002 -2.91004 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.287755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701244 2.596200 2 9 0 -3.549685 -0.999981 1.766482 3 9 0 -6.991849 -0.956895 -1.399033 4 8 0 -0.814831 0.236541 -1.265601 5 7 0 -2.119258 2.019134 0.700707 6 7 0 1.555792 -1.052665 0.249853 7 7 0 -1.848980 2.725776 -0.421556 8 7 0 -3.658844 3.572141 0.623495 9 7 0 8.633215 0.990194 -1.670516 10 6 0 -1.514161 -0.222346 -0.134556 11 6 0 -0.878705 -1.580821 0.288846 12 6 0 -1.367247 0.817529 1.004070 13 6 0 -2.998764 -0.433023 -0.467694 14 6 0 -0.818952 -2.561837 -0.886523 15 6 0 0.489518 -1.408354 0.897825 16 6 0 -3.943041 -0.806175 0.487311 17 6 0 -3.470914 -0.247416 -1.767011 18 6 0 2.659050 -0.984241 1.074820 19 6 0 -5.286131 -0.988503 0.208114 20 6 0 -4.810068 -0.419728 -2.100286 21 6 0 -3.203869 2.529753 1.300526 22 6 0 2.417615 -1.300327 2.383225 23 6 0 -5.695386 -0.787369 -1.100687 24 6 0 3.954106 -0.573982 0.498414 25 6 0 -2.799324 3.644592 -0.421965 26 6 0 5.152286 -0.726558 1.207342 27 6 0 3.990559 -0.017060 -0.785836 28 6 0 6.357726 -0.323891 0.655579 29 6 0 5.190599 0.387108 -1.349173 30 6 0 6.379801 0.236062 -0.627272 31 6 0 7.626007 0.652845 -1.204347 32 1 0 -1.530179 -1.997610 1.061712 33 1 0 -0.313106 1.081635 1.107615 34 1 0 -1.735299 0.429380 1.952642 35 1 0 -0.160349 -2.178861 -1.666814 36 1 0 -1.815114 -2.714645 -1.308432 37 1 0 -0.436382 -3.527045 -0.546651 38 1 0 -1.012758 1.183339 -1.366058 39 1 0 -2.758119 0.033471 -2.532428 40 1 0 -5.983028 -1.275033 0.985231 41 1 0 -5.163967 -0.273210 -3.113412 42 1 0 -3.613231 2.120634 2.212746 43 1 0 3.102531 -1.307147 3.218088 44 1 0 -2.866939 4.390559 -1.200584 45 1 0 5.152787 -1.174145 2.194907 46 1 0 3.064284 0.097080 -1.336175 47 1 0 7.280722 -0.446816 1.210504 48 1 0 5.210267 0.819972 -2.342873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599863 4.266373 6.292666 0.000000 5 N 5.073731 3.506716 6.083403 2.957284 0.000000 6 N 2.560113 5.326241 8.705755 3.094916 4.810947 7 N 5.960614 4.643402 6.400518 2.824565 1.353465 8 N 7.159242 4.714089 5.975928 4.773188 2.188177 9 N 9.348028 12.813931 15.748254 9.486703 11.058802 10 C 3.851052 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107237 6.372500 2.392319 3.829919 12 C 3.663053 2.940689 6.368644 2.407097 1.449622 13 C 5.014809 2.369916 4.133590 2.419615 2.855130 14 C 3.920871 4.115184 6.398685 2.823941 5.019501 15 C 1.745041 4.151687 7.839020 3.014535 4.311873 16 C 5.234252 1.352246 3.588348 3.734388 3.369584 17 C 6.251325 3.613604 3.610506 2.745980 3.613012 18 C 2.534341 6.247162 9.962959 4.362995 5.656187 19 C 6.542593 2.333214 2.343800 4.864678 4.395180 20 C 7.400049 4.108181 2.353821 4.133921 4.586291 21 C 5.942882 3.577111 5.813185 4.189430 1.340483 22 C 1.715558 6.006601 10.146992 5.111223 5.867956 23 C 7.497709 3.587463 1.341106 4.989530 4.889802 24 C 3.981610 7.622097 11.115793 5.148928 6.606885 25 C 7.097813 5.188872 6.301239 4.032957 2.089256 26 C 4.705624 8.724203 12.422813 6.530658 7.789151 27 C 4.968943 8.020956 11.039592 4.835934 6.609520 28 C 6.079612 9.992397 13.521586 7.446515 8.794945 29 C 6.287203 9.382105 12.256463 6.007899 7.765277 30 C 6.759437 10.288468 13.446926 7.222894 8.785038 31 C 8.190471 11.681342 14.707511 8.451320 10.023281 32 H 2.775272 2.360164 6.080148 3.304472 4.075729 33 H 3.334481 3.904187 7.419198 2.568670 2.075251 34 H 3.346086 2.317266 6.386454 3.352839 2.059632 35 H 4.387981 4.966375 6.945092 2.534460 5.202465 36 H 4.787578 3.924782 5.467768 3.116392 5.151486 37 H 3.827543 4.629179 7.092699 3.850285 5.928581 38 H 5.212905 4.584287 6.350686 0.972467 2.488857 39 H 6.458471 4.491685 4.493316 2.328617 3.847617 40 H 6.949004 2.570441 2.608380 5.836212 5.085392 41 H 8.352869 5.191095 2.597628 4.752814 5.391901 42 H 5.822977 3.153003 5.825049 4.845591 2.128032 43 H 2.452440 6.815680 11.105719 6.150785 6.683445 44 H 8.043857 6.190925 6.756444 4.633707 3.130110 45 H 4.439282 8.714752 12.667114 7.041137 8.081603 46 H 4.898211 7.387464 10.111411 3.882263 5.891714 47 H 6.780240 10.858767 14.518132 8.493294 9.731415 48 H 7.108253 9.845598 12.366881 6.148392 8.026414 6 7 8 9 10 6 N 0.000000 7 N 5.130290 0.000000 8 N 6.980034 2.254789 0.000000 9 N 7.612556 10.698064 12.768072 0.000000 10 C 3.203407 2.980922 4.424075 10.334345 0.000000 11 C 2.491434 4.471341 5.864656 10.046185 1.558374 12 C 3.551145 2.430202 3.603351 10.353380 1.548997 13 C 4.652184 3.361867 4.203302 11.780292 1.536037 14 C 3.034529 5.407034 6.926098 10.127934 2.553819 15 C 1.297429 4.929541 6.487642 8.869567 2.546990 16 C 5.509474 4.205451 4.389644 12.885860 2.574302 17 C 5.475759 3.644282 4.509862 12.167618 2.548415 18 C 1.379286 6.027081 7.802570 6.864832 4.411209 19 C 6.842351 5.099644 4.860050 14.184241 3.864217 20 C 6.815272 4.634693 4.967829 13.523847 3.842662 21 C 6.049132 2.199935 1.323611 12.300971 3.533924 22 C 2.314163 6.502318 7.985046 7.766144 4.791673 23 C 7.380645 5.253404 5.111325 14.449680 4.328429 24 C 2.458217 6.738736 8.669660 5.389339 5.515999 25 C 6.440698 1.321883 1.355364 11.802867 4.085028 26 C 3.736028 7.974312 9.821187 4.831788 6.818830 27 C 2.841341 6.461893 8.566326 4.832337 5.546914 28 C 4.873837 8.821038 10.747640 3.509329 7.912094 29 C 4.223938 7.475662 9.609813 3.509784 6.841092 30 C 5.069638 8.599642 10.652148 2.595178 7.922598 31 C 6.470778 9.730631 11.798778 1.159995 9.244084 32 H 3.327950 4.961058 5.978744 10.940138 2.140765 33 H 2.963742 2.720382 4.198924 9.368193 2.164692 34 H 3.990893 3.305023 3.917091 10.997631 2.197735 35 H 2.808393 5.334568 7.110486 9.347177 2.829943 36 H 4.068591 5.512339 6.830473 11.091642 2.771301 37 H 3.275017 6.411619 7.883651 10.194416 3.500353 38 H 3.769394 1.992603 4.082459 9.652710 1.934929 39 H 5.246962 3.539890 4.826318 11.463887 2.713423 40 H 7.577865 5.922490 5.387744 15.027270 4.725764 41 H 7.554752 5.218156 5.569255 13.929838 4.711396 42 H 6.375075 3.227744 2.152828 12.897018 3.924981 43 H 3.356721 7.350438 8.732443 7.730762 5.807828 44 H 7.161914 2.101101 2.150392 12.001536 4.923953 45 H 4.091010 8.430896 10.131210 5.633759 7.126045 46 H 2.472437 5.646834 7.817725 5.649994 4.744269 47 H 5.836499 9.802062 11.669220 3.492065 8.899974 48 H 4.856355 7.560193 9.748586 3.492508 7.154092 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528205 0.000000 14 C 1.532141 3.910894 3.075524 0.000000 15 C 1.507526 2.900590 3.870921 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837929 4.492074 17 C 3.567081 3.638463 1.394848 3.628320 4.912653 18 C 3.672788 4.411627 5.890166 4.293271 2.217671 19 C 4.447782 4.387818 2.448943 4.860997 5.831818 20 C 4.744650 4.798004 2.438514 4.689441 6.168603 21 C 4.829772 2.528393 3.456402 6.032852 5.414052 22 C 3.915460 4.551106 6.182000 4.770538 2.436317 23 C 5.075508 5.073311 2.792492 5.193670 6.529373 24 C 4.941022 5.523477 7.021085 5.352729 3.585955 25 C 5.612394 3.475154 4.082746 6.531267 6.171757 26 C 6.160053 6.702973 8.326556 6.588491 4.722505 27 C 5.225898 5.710200 7.008914 5.442189 4.126463 28 C 7.353930 7.816617 9.424306 7.674059 5.972487 29 C 6.587283 6.980571 8.277396 6.710069 5.511156 30 C 7.538318 7.938271 9.403756 7.727710 6.302814 31 C 8.919025 9.261903 10.705491 9.041711 7.719918 32 H 1.093368 2.820439 2.635101 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184180 2.624550 34 H 2.746430 1.088995 2.863234 4.224681 3.072412 35 H 2.167554 4.191489 3.541530 1.090542 2.755610 36 H 2.171109 4.245527 2.704379 1.092563 3.447506 37 H 2.163675 4.706015 4.018085 1.092474 2.726290 38 H 3.224477 2.424249 2.713651 3.780722 3.754846 39 H 3.754693 3.880218 2.130412 3.633868 4.938891 40 H 5.160676 5.067998 3.424296 5.641543 6.474510 41 H 5.625716 5.706002 3.422494 5.392217 7.024278 42 H 4.987966 2.864162 3.752799 6.272082 5.569141 43 H 4.950313 5.421720 7.181566 5.813786 3.495954 44 H 6.467523 4.458264 4.880723 7.254564 7.021148 45 H 6.338560 6.920672 8.607351 6.861674 4.845962 46 H 4.582925 5.063029 6.147831 4.727743 3.726460 47 H 8.289250 8.742343 10.415583 8.629922 6.866059 48 H 7.054455 7.380091 8.513195 7.064636 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630572 6.796718 0.000000 19 C 1.383866 2.783045 7.992315 0.000000 20 C 2.756217 1.390718 8.135582 2.424634 0.000000 21 C 3.512280 4.146536 6.839073 4.231702 4.779627 22 C 6.655571 7.280649 1.367525 8.010995 8.550832 23 C 2.364911 2.384075 8.635287 1.385967 1.384972 24 C 7.900568 7.769795 1.475712 9.254084 9.142635 25 C 4.684464 4.172278 7.311655 5.295921 4.835137 26 C 9.124131 9.134328 2.510018 10.489405 10.501573 27 C 8.073761 7.529232 2.484028 9.380224 8.907353 28 C 10.313424 10.123090 3.780480 11.671389 11.503199 29 C 9.392549 8.694770 3.763652 10.680792 10.061237 30 C 10.435020 9.928210 4.269689 11.759736 11.305441 31 C 11.782755 11.147588 5.704850 13.092455 12.514355 32 H 2.751610 3.851144 4.310072 3.981721 4.821370 33 H 4.138241 4.472316 3.619755 5.461277 5.724281 34 H 2.923681 4.160075 4.698851 4.202639 5.157655 35 H 4.564349 3.834105 4.110072 5.586228 4.990223 36 H 3.375652 3.006524 5.356522 4.162624 3.855311 37 H 4.557287 4.631807 4.321657 5.525751 5.585546 38 H 3.997462 2.872343 4.913091 5.045456 4.186702 39 H 3.350802 1.082976 6.587389 3.865986 2.145374 40 H 2.151581 3.865431 8.647434 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413520 4.633183 7.090602 4.060034 5.146660 43 H 7.572859 8.317717 2.212361 8.918022 9.575063 44 H 5.568935 4.711310 8.037568 6.063929 5.265366 45 H 9.262039 9.535399 2.740325 10.627926 10.875491 46 H 7.296820 6.558438 2.673269 8.561118 7.928201 47 H 11.252777 11.158093 4.654792 12.618399 12.535918 48 H 9.717888 8.765492 4.630823 10.952282 10.099645 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793410 8.844295 0.000000 24 C 7.843033 2.537891 9.783422 0.000000 25 C 2.091290 7.716071 5.337614 8.015752 0.000000 26 C 8.968700 3.031557 11.090658 1.400534 9.218985 27 C 7.911950 3.763492 9.721627 1.400282 7.722862 28 C 9.999167 4.411650 12.189208 2.421701 10.038003 29 C 9.059742 4.946480 10.951978 2.422021 8.678121 30 C 10.041123 5.207927 12.127724 2.794162 9.793700 31 C 11.273127 6.619131 13.399421 4.229345 10.874290 32 H 4.832730 4.221099 4.846607 5.693979 5.970466 33 H 3.238946 3.841583 6.110541 4.617498 3.884539 34 H 2.644526 4.519291 5.146414 5.957419 4.136241 35 H 6.343434 4.880629 5.735275 4.918597 6.513558 36 H 6.019884 5.791771 4.337518 6.413347 6.495720 37 H 6.910560 4.657010 5.955661 5.393433 7.551915 38 H 3.704654 5.656251 5.087348 5.588754 3.184477 39 H 4.595829 7.261603 3.369154 7.389788 4.182815 40 H 4.722238 8.516210 2.161390 9.973721 6.026515 41 H 5.584033 9.420636 2.144255 9.811983 5.308917 42 H 1.080325 6.935643 4.875520 8.213677 3.150649 43 H 7.626895 1.079885 9.814547 2.942674 8.520656 44 H 3.135550 8.553150 5.900935 8.605808 1.080411 45 H 9.184360 2.744549 11.344311 2.162202 9.659415 46 H 7.222176 4.025526 8.807356 2.146585 6.913937 47 H 10.899299 5.074796 13.184724 3.404352 11.000540 48 H 9.327132 5.884775 11.093234 3.404991 8.707578 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435183 32 H 6.803831 6.149353 8.073742 7.527821 8.391051 33 H 5.757605 4.828438 6.832264 6.067038 6.965618 34 H 7.023568 6.362705 8.230847 7.672798 8.517522 35 H 6.212411 4.762304 7.163779 5.942873 7.048835 36 H 7.669829 6.423075 8.738898 7.661758 8.736549 37 H 6.492490 5.654645 7.606934 6.901272 7.786387 38 H 6.948227 5.177914 7.789916 6.254272 7.489531 39 H 8.782826 6.971211 9.663835 8.044083 9.336608 40 H 11.151027 10.207429 12.381743 11.535255 12.558787 41 H 11.193727 9.449263 12.122593 10.524524 11.819427 42 H 9.271011 8.448601 10.383663 9.654005 10.558315 43 H 2.929450 4.299339 4.257879 5.300037 5.282876 44 H 9.812796 8.162377 10.524534 8.998535 10.153361 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280008 3.311362 0.000000 34 H 9.881830 2.593474 1.778241 0.000000 35 H 8.298179 3.058453 4.283880 4.731157 0.000000 36 H 10.024249 2.492571 4.743949 4.530548 1.775879 37 H 9.105282 2.474347 4.898135 4.856639 1.774418 38 H 8.656549 4.034875 2.572725 3.479121 3.481586 39 H 10.487015 4.307084 4.508509 4.617224 3.520243 40 H 13.918219 4.511744 6.141408 4.678045 6.461721 41 H 12.964781 5.797382 6.571418 6.157459 5.546201 42 H 11.838556 4.756461 3.632033 2.540595 6.742332 43 H 6.622788 5.156423 4.671932 5.293532 5.938732 44 H 11.138781 6.907504 4.774812 5.187907 7.120413 45 H 4.583627 6.828195 6.012215 7.076420 6.644679 46 H 4.597344 5.589872 4.283483 5.827756 3.960744 47 H 2.675814 8.947573 7.746804 9.088846 8.163852 48 H 2.675812 8.059999 6.517821 8.175873 6.188181 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980122 4.815740 0.000000 39 H 3.152708 4.691594 2.393512 0.000000 40 H 4.970401 6.179280 6.022934 4.948349 0.000000 41 H 4.520330 6.286953 4.733637 2.493933 4.298068 42 H 6.245947 7.042935 4.522037 5.253965 4.318946 43 H 6.830348 5.623620 6.644736 8.319429 9.355965 44 H 7.183446 8.308050 3.708319 4.557397 6.825448 45 H 7.949727 6.655155 7.500143 9.294539 11.201780 46 H 5.631615 5.100225 4.219375 5.944362 9.440629 47 H 9.706817 8.492885 8.836169 10.724670 13.291492 48 H 7.932185 7.348988 6.309695 8.009350 11.864030 41 42 43 44 45 41 H 0.000000 42 H 6.041791 0.000000 43 H 10.463838 7.606699 0.000000 44 H 5.539494 4.166573 9.360720 0.000000 45 H 11.637240 9.364773 2.295242 10.334955 0.000000 46 H 8.426138 7.828080 4.765986 7.323371 4.294927 47 H 13.175609 11.237193 4.714641 11.497329 2.454824 48 H 10.460092 10.014965 6.315969 8.904785 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833778 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9236304760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815137691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1440 408. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000003415 -0.000002242 2 9 0.000000387 -0.000002265 -0.000000404 3 9 -0.000000339 0.000001983 0.000000465 4 8 -0.000000206 0.000001540 0.000000650 5 7 0.000000333 -0.000000682 0.000003352 6 7 0.000000115 -0.000000297 -0.000001726 7 7 -0.000000278 0.000000538 0.000004391 8 7 0.000000206 -0.000000464 0.000005780 9 7 -0.000000222 0.000001962 -0.000000592 10 6 -0.000000030 0.000000145 0.000000057 11 6 -0.000000048 -0.000000367 -0.000001792 12 6 0.000000236 -0.000001258 0.000001633 13 6 -0.000000148 0.000000600 0.000000303 14 6 -0.000000283 0.000001222 -0.000003019 15 6 0.000000076 -0.000001315 -0.000001870 16 6 0.000000107 -0.000000560 -0.000000169 17 6 -0.000000339 0.000002336 0.000000679 18 6 0.000000279 -0.000001564 -0.000001742 19 6 0.000000125 -0.000000169 0.000000137 20 6 -0.000000461 0.000002897 0.000000636 21 6 0.000000460 -0.000002045 0.000004109 22 6 0.000000484 -0.000003260 -0.000002222 23 6 -0.000000353 0.000001608 0.000000356 24 6 0.000000032 -0.000000750 -0.000001599 25 6 0.000000138 0.000000620 0.000005258 26 6 0.000000231 -0.000001807 -0.000001999 27 6 -0.000000140 0.000000870 -0.000000753 28 6 0.000000279 -0.000001045 -0.000001813 29 6 -0.000000364 0.000001649 -0.000000627 30 6 -0.000000120 0.000000581 -0.000000960 31 6 -0.000000400 0.000001305 -0.000000763 32 1 0.000000191 -0.000001365 -0.000002206 33 1 0.000000282 -0.000001512 0.000001628 34 1 0.000000502 -0.000002560 0.000001098 35 1 -0.000000420 0.000002176 -0.000002759 36 1 -0.000000363 0.000001750 -0.000003047 37 1 -0.000000209 0.000000690 -0.000004426 38 1 -0.000000292 0.000001759 0.000001900 39 1 -0.000000603 0.000003362 0.000000789 40 1 0.000000173 -0.000001157 -0.000000191 41 1 -0.000000715 0.000004202 0.000000936 42 1 0.000000607 -0.000002855 0.000003743 43 1 0.000000697 -0.000004375 -0.000002320 44 1 -0.000000160 0.000001662 0.000006576 45 1 0.000000489 -0.000003114 -0.000002641 46 1 -0.000000293 0.000001681 -0.000000446 47 1 0.000000255 -0.000001871 -0.000002179 48 1 -0.000000508 0.000002936 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006576 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000064 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 5.37D-11 DEPred=-7.29D-12 R=-7.36D+00 Trust test=-7.36D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.35897099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 -0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35575 0.00000 0.00000 -0.00001 -0.00001 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 -0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 D14 -2.22345 0.00000 0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 -0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 -0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 -0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 -0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 -0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06358 -0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96994 0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16520 0.00000 0.00000 0.00002 0.00002 2.16522 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92998 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22228 0.00000 0.00000 0.00001 0.00001 -1.22227 D65 -2.17097 0.00000 0.00000 0.00001 0.00001 -2.17096 D66 0.95995 0.00000 0.00000 0.00001 0.00001 0.95996 D67 -0.10476 0.00000 0.00000 0.00001 0.00001 -0.10475 D68 3.02615 0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92633 0.00000 0.00000 0.00006 0.00006 -2.92627 D90 0.21689 0.00000 0.00000 0.00006 0.00006 0.21694 D91 0.22992 0.00000 0.00000 0.00006 0.00006 0.22999 D92 -2.91004 0.00000 0.00000 0.00006 0.00006 -2.90998 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.276969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701252 2.596202 2 9 0 -3.549687 -0.999941 1.766493 3 9 0 -6.991851 -0.956914 -1.399023 4 8 0 -0.814831 0.236522 -1.265612 5 7 0 -2.119243 2.019141 0.700688 6 7 0 1.555786 -1.052663 0.249856 7 7 0 -1.848971 2.725773 -0.421582 8 7 0 -3.658817 3.572161 0.623482 9 7 0 8.633206 0.990224 -1.670499 10 6 0 -1.514161 -0.222350 -0.134561 11 6 0 -0.878710 -1.580824 0.288851 12 6 0 -1.367237 0.817534 1.004056 13 6 0 -2.998765 -0.433027 -0.467694 14 6 0 -0.818960 -2.561850 -0.886509 15 6 0 0.489514 -1.408357 0.897829 16 6 0 -3.943043 -0.806159 0.487319 17 6 0 -3.470914 -0.247447 -1.767015 18 6 0 2.659045 -0.984244 1.074821 19 6 0 -5.286132 -0.988491 0.208125 20 6 0 -4.810068 -0.419765 -2.100286 21 6 0 -3.203845 2.529771 1.300513 22 6 0 2.417614 -1.300336 2.383225 23 6 0 -5.695387 -0.787383 -1.100680 24 6 0 3.954100 -0.573979 0.498417 25 6 0 -2.799307 3.644596 -0.421989 26 6 0 5.152289 -0.726624 1.207315 27 6 0 3.990541 -0.016982 -0.785800 28 6 0 6.357727 -0.323949 0.655555 29 6 0 5.190580 0.387194 -1.349134 30 6 0 6.379792 0.236080 -0.627262 31 6 0 7.625997 0.652869 -1.204334 32 1 0 -1.530186 -1.997603 1.061720 33 1 0 -0.313093 1.081635 1.107593 34 1 0 -1.735285 0.429394 1.952633 35 1 0 -0.160356 -2.178883 -1.666803 36 1 0 -1.815122 -2.714657 -1.308418 37 1 0 -0.436394 -3.527056 -0.546629 38 1 0 -1.012761 1.183317 -1.366082 39 1 0 -2.758118 0.033422 -2.532438 40 1 0 -5.983031 -1.275004 0.985248 41 1 0 -5.163967 -0.273268 -3.113416 42 1 0 -3.613201 2.120662 2.212740 43 1 0 3.102532 -1.307156 3.218086 44 1 0 -2.866923 4.390559 -1.200612 45 1 0 5.152796 -1.174274 2.194852 46 1 0 3.064259 0.097210 -1.336116 47 1 0 7.280731 -0.446929 1.210456 48 1 0 5.210241 0.820117 -2.342809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755390 4.676627 0.000000 4 O 4.599870 4.266373 6.292667 0.000000 5 N 5.073741 3.506703 6.083420 2.957289 0.000000 6 N 2.560114 5.326239 8.705749 3.094910 4.810933 7 N 5.960627 4.643388 6.400530 2.824571 1.353465 8 N 7.159250 4.714075 5.975965 4.773198 2.188177 9 N 9.348026 12.813920 15.748252 9.486696 11.058768 10 C 3.851058 2.891716 5.669526 1.406734 2.467397 11 C 2.834481 3.107245 6.372493 2.392317 3.829919 12 C 3.663063 2.940683 6.368652 2.407098 1.449622 13 C 5.014811 2.369915 4.133590 2.419615 2.855137 14 C 3.920865 4.115197 6.398677 2.823937 5.019503 15 C 1.745042 4.151689 7.839014 3.014535 4.311870 16 C 5.234254 1.352246 3.588348 3.734388 3.369584 17 C 6.251323 3.613604 3.610506 2.745980 3.613031 18 C 2.534341 6.247160 9.962954 4.362994 5.656177 19 C 6.542592 2.333214 2.343800 4.864678 4.395185 20 C 7.400045 4.108181 2.353821 4.133922 4.586312 21 C 5.942888 3.577096 5.813214 4.189436 1.340483 22 C 1.715557 6.006602 10.146987 5.111227 5.867957 23 C 7.497707 3.587464 1.341106 4.989530 4.889818 24 C 3.981609 7.622091 11.115788 5.148924 6.606866 25 C 7.097825 5.188858 6.301263 4.032966 2.089257 26 C 4.705625 8.724206 12.422808 6.530662 7.789164 27 C 4.968940 8.020938 11.039585 4.835917 6.609456 28 C 6.079611 9.992397 13.521581 7.446517 8.794949 29 C 6.287200 9.382087 12.256457 6.007882 7.765213 30 C 6.759434 10.288458 13.446921 7.222887 8.785007 31 C 8.190469 11.681331 14.707507 8.451312 10.023248 32 H 2.775272 2.360173 6.080137 3.304470 4.075729 33 H 3.334494 3.904183 7.419205 2.568669 2.075251 34 H 3.346091 2.317262 6.386465 3.352840 2.059632 35 H 4.387975 4.966387 6.945087 2.534457 5.202467 36 H 4.787573 3.924799 5.467759 3.116388 5.151489 37 H 3.827532 4.629194 7.092688 3.850282 5.928582 38 H 5.212919 4.584282 6.350684 0.972467 2.488864 39 H 6.458469 4.491685 4.493315 2.328618 3.847642 40 H 6.949004 2.570442 2.608379 5.836212 5.085393 41 H 8.352864 5.191095 2.597629 4.752814 5.391927 42 H 5.822977 3.152988 5.825082 4.845595 2.128031 43 H 2.452441 6.815681 11.105716 6.150790 6.683448 44 H 8.043870 6.190911 6.756469 4.633717 3.130111 45 H 4.439283 8.714763 12.667108 7.041146 8.081644 46 H 4.898205 7.387436 10.111403 3.882232 5.891612 47 H 6.780241 10.858773 14.518128 8.493300 9.731437 48 H 7.108249 9.845573 12.366875 6.148368 8.026323 6 7 8 9 10 6 N 0.000000 7 N 5.130281 0.000000 8 N 6.980020 2.254789 0.000000 9 N 7.612557 10.698035 12.768029 0.000000 10 C 3.203400 2.980924 4.424081 10.334336 0.000000 11 C 2.491434 4.471342 5.864659 10.046187 1.558373 12 C 3.551130 2.430203 3.603352 10.353353 1.548998 13 C 4.652178 3.361871 4.203316 11.780285 1.536037 14 C 3.034533 5.407036 6.926106 10.127947 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509471 4.205447 4.389648 12.885853 2.574303 17 C 5.475752 3.644301 4.509899 12.167615 2.548415 18 C 1.379286 6.027077 7.802559 6.864831 4.411206 19 C 6.842347 5.099644 4.860064 14.184235 3.864217 20 C 6.815264 4.634712 4.967873 13.523845 3.842662 21 C 6.049116 2.199935 1.323611 12.300930 3.533927 22 C 2.314163 6.502325 7.985044 7.766140 4.791675 23 C 7.380639 5.253414 5.111358 14.449677 4.328429 24 C 2.458217 6.738723 8.669638 5.389338 5.515993 25 C 6.440688 1.321883 1.355364 11.802831 4.085032 26 C 3.736022 7.974333 9.821202 4.831787 6.818833 27 C 2.841347 6.461831 8.566254 4.832338 5.546894 28 C 4.873834 8.821050 10.747645 3.509327 7.912094 29 C 4.223942 7.475599 9.609738 3.509785 6.841074 30 C 5.069638 8.599617 10.652111 2.595178 7.922588 31 C 6.470778 9.730603 11.798737 1.159995 9.244074 32 H 3.327951 4.961058 5.978746 10.940140 2.140764 33 H 2.963723 2.720384 4.198923 9.368160 2.164691 34 H 3.990876 3.305023 3.917091 10.997600 2.197736 35 H 2.808397 5.334571 7.110495 9.347191 2.829943 36 H 4.068594 5.512341 6.830485 11.091654 2.771301 37 H 3.275025 6.411621 7.883658 10.194437 3.500352 38 H 3.769390 1.992611 4.082469 9.652701 1.934928 39 H 5.246953 3.539917 4.826361 11.463886 2.713423 40 H 7.577863 5.922486 5.387750 15.027263 4.725765 41 H 7.554742 5.218181 5.569309 13.929838 4.711396 42 H 6.375056 3.227742 2.152829 12.896973 3.924984 43 H 3.356721 7.350447 8.732442 7.730755 5.807831 44 H 7.161905 2.101102 2.150393 12.001501 4.923958 45 H 4.091000 8.430945 10.131257 5.633759 7.126054 46 H 2.472450 5.646729 7.817612 5.649996 4.744237 47 H 5.836494 9.802093 11.669247 3.492062 8.899979 48 H 4.856363 7.560100 9.748477 3.492510 7.154067 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526743 2.528208 0.000000 14 C 1.532140 3.910893 3.075523 0.000000 15 C 1.507526 2.900586 3.870919 2.495298 0.000000 16 C 3.166959 3.088393 1.393893 3.837935 4.492073 17 C 3.567072 3.638472 1.394848 3.628307 4.912647 18 C 3.672787 4.411617 5.890162 4.293272 2.217671 19 C 4.447780 4.387821 2.448943 4.860999 5.831815 20 C 4.744641 4.798014 2.438515 4.689427 6.168596 21 C 4.829773 2.528393 3.456413 6.032856 5.414048 22 C 3.915460 4.551107 6.181999 4.770534 2.436316 23 C 5.075503 5.073318 2.792492 5.193664 6.529369 24 C 4.941022 5.523459 7.021080 5.352733 3.585954 25 C 5.612397 3.475156 4.082755 6.531273 6.171758 26 C 6.160047 6.702981 8.326556 6.588473 4.722501 27 C 5.225905 5.710148 7.008900 5.442224 4.126466 28 C 7.353926 7.816618 9.424305 7.674048 5.972484 29 C 6.587289 6.980520 8.277383 6.710102 5.511159 30 C 7.538319 7.938246 9.403749 7.727720 6.302813 31 C 8.919026 9.261876 10.705483 9.041722 7.719918 32 H 1.093368 2.820439 2.635096 2.149376 2.110275 33 H 2.842349 1.091645 3.462450 4.184176 2.624545 34 H 2.746428 1.088995 2.863238 4.224680 3.072405 35 H 2.167554 4.191487 3.541531 1.090542 2.755609 36 H 2.171109 4.245528 2.704378 1.092563 3.447505 37 H 2.163675 4.706013 4.018083 1.092474 2.726288 38 H 3.224477 2.424254 2.713648 3.780718 3.754850 39 H 3.754682 3.880228 2.130412 3.633848 4.938884 40 H 5.160677 5.068000 3.424297 5.641549 6.474509 41 H 5.625705 5.706013 3.422495 5.392198 7.024269 42 H 4.987965 2.864160 3.752811 6.272085 5.569133 43 H 4.950313 5.421722 7.181566 5.813782 3.495954 44 H 6.467527 4.458265 4.880732 7.254571 7.021151 45 H 6.338548 6.920703 8.607354 6.861635 4.845953 46 H 4.582938 5.062947 6.147810 4.727805 3.726467 47 H 8.289243 8.742358 10.415585 8.629899 6.866055 48 H 7.054465 7.380022 8.513178 7.064685 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796713 0.000000 19 C 1.383865 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135576 2.424634 0.000000 21 C 3.512283 4.146564 6.839059 4.231714 4.779660 22 C 6.655571 7.280647 1.367525 8.010993 8.550828 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900563 7.769790 1.475712 9.254079 9.142630 25 C 4.684463 4.172308 7.311649 5.295926 4.835170 26 C 9.124132 9.134324 2.510017 10.489404 10.501569 27 C 8.073747 7.529224 2.484027 9.380213 8.907347 28 C 10.313423 10.123087 3.780479 11.671387 11.503195 29 C 9.392536 8.694762 3.763652 10.680781 10.061232 30 C 10.435012 9.928204 4.269688 11.759729 11.305437 31 C 11.782747 11.147583 5.704848 13.092447 12.514351 32 H 2.751609 3.851132 4.310073 3.981716 4.821357 33 H 4.138241 4.472322 3.619743 5.461280 5.724288 34 H 2.923685 4.160084 4.698836 4.202645 5.157666 35 H 4.564355 3.834095 4.110072 5.586231 4.990214 36 H 3.375660 3.006507 5.356522 4.162627 3.855294 37 H 4.557292 4.631792 4.321659 5.525752 5.585530 38 H 3.997457 2.872342 4.913094 5.045452 4.186701 39 H 3.350802 1.082976 6.587384 3.865986 2.145374 40 H 2.151581 3.865430 8.647430 1.082440 3.409955 41 H 3.839260 2.163305 8.902041 3.399868 1.083115 42 H 3.413526 4.633210 7.090584 4.060051 5.146694 43 H 7.572860 8.317716 2.212360 8.918021 9.575061 44 H 5.568934 4.711340 8.037564 6.063934 5.265400 45 H 9.262044 9.535396 2.740324 10.627927 10.875484 46 H 7.296799 6.558426 2.673268 8.561102 7.928193 47 H 11.252781 11.158091 4.654791 12.618400 12.535915 48 H 9.717870 8.765483 4.630822 10.952268 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887872 0.000000 23 C 4.793436 8.844292 0.000000 24 C 7.843010 2.537890 9.783417 0.000000 25 C 2.091291 7.716076 5.337635 8.015736 0.000000 26 C 8.968711 3.031560 11.090655 1.400533 9.219006 27 C 7.911880 3.763485 9.721619 1.400282 7.722794 28 C 9.999168 4.411652 12.189205 2.421700 10.038014 29 C 9.059671 4.946474 10.951970 2.422021 8.678051 30 C 10.041087 5.207923 12.127719 2.794161 9.793670 31 C 11.273087 6.619127 13.399416 4.229344 10.874256 32 H 4.832730 4.221099 4.846598 5.693980 5.970467 33 H 3.238945 3.841586 6.110547 4.617476 3.884540 34 H 2.644525 4.519285 5.146424 5.957399 4.136242 35 H 6.343439 4.880625 5.735272 4.918601 6.513565 36 H 6.019892 5.791768 4.337511 6.413351 6.495728 37 H 6.910563 4.657004 5.955652 5.393442 7.551920 38 H 3.704662 5.656263 5.087346 5.588753 3.184486 39 H 4.595862 7.261601 3.369154 7.389783 4.182854 40 H 4.722243 8.516209 2.161390 9.973716 6.026514 41 H 5.584074 9.420631 2.144255 9.811978 5.308960 42 H 1.080325 6.935634 4.875550 8.213649 3.150650 43 H 7.626892 1.079885 9.814545 2.942671 8.520662 44 H 3.135550 8.553157 5.900956 8.605794 1.080411 45 H 9.184402 2.744558 11.344307 2.162202 9.659467 46 H 7.222070 4.025517 8.807346 2.146585 6.913826 47 H 10.899320 5.074801 13.184722 3.404352 11.000573 48 H 9.327033 5.884767 11.093226 3.404991 8.707473 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149360 8.073739 7.527827 8.391052 33 H 5.757616 4.828371 6.832266 6.066974 6.965587 34 H 7.023571 6.362653 8.230843 7.672748 8.517494 35 H 6.212391 4.762345 7.163765 5.942910 7.048845 36 H 7.669811 6.423107 8.738887 7.661789 8.736557 37 H 6.492466 5.654695 7.606919 6.901320 7.786404 38 H 6.948244 5.177884 7.789927 6.254242 7.489523 39 H 8.782823 6.971205 9.663833 8.044077 9.336604 40 H 11.151026 10.207418 12.381742 11.535243 12.558780 41 H 11.193721 9.449259 12.122588 10.524521 11.819423 42 H 9.271015 8.448530 10.383658 9.653933 10.558275 43 H 2.929457 4.299327 4.257882 5.300025 5.282870 44 H 9.812820 8.162310 10.524549 8.998464 10.153333 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279976 3.311363 0.000000 34 H 9.881800 2.593474 1.778240 0.000000 35 H 8.298191 3.058454 4.283874 4.731155 0.000000 36 H 10.024260 2.492571 4.743947 4.530550 1.775879 37 H 9.105300 2.474347 4.898131 4.856637 1.774418 38 H 8.656539 4.034874 2.572731 3.479125 3.481583 39 H 10.487012 4.307071 4.508517 4.617233 3.520226 40 H 13.918211 4.511743 6.141409 4.678050 6.461727 41 H 12.964779 5.797367 6.571427 6.157471 5.546186 42 H 11.838512 4.756460 3.632030 2.540593 6.742335 43 H 6.622781 5.156424 4.671937 5.293529 5.938728 44 H 11.138748 6.907506 4.774813 5.187908 7.120422 45 H 4.583627 6.828185 6.012254 7.076445 6.644637 46 H 4.597344 5.589883 4.283377 5.827679 3.960820 47 H 2.675813 8.947568 7.746822 9.088856 8.163826 48 H 2.675813 8.060008 6.517736 8.175806 6.188238 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980115 4.815737 0.000000 39 H 3.152683 4.691572 2.393516 0.000000 40 H 4.970410 6.179286 6.022929 4.948348 0.000000 41 H 4.520306 6.286930 4.733638 2.493933 4.298068 42 H 6.245955 7.042936 4.522043 5.253994 4.318956 43 H 6.830345 5.623613 6.644749 8.319429 9.355964 44 H 7.183454 8.308056 3.708328 4.557438 6.825446 45 H 7.949689 6.655099 7.500172 9.294534 11.201783 46 H 5.631671 5.100310 4.219315 5.944353 9.440612 47 H 9.706794 8.492853 8.836190 10.724667 13.291494 48 H 7.932233 7.349059 6.309648 8.009344 11.864014 41 42 43 44 45 41 H 0.000000 42 H 6.041831 0.000000 43 H 10.463835 7.606689 0.000000 44 H 5.539541 4.166574 9.360729 0.000000 45 H 11.637230 9.364808 2.295267 10.335010 0.000000 46 H 8.426135 7.827976 4.765970 7.323260 4.294926 47 H 13.175603 11.237208 4.714649 11.497366 2.454826 48 H 10.460091 10.014867 6.315954 8.904676 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9236822346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815655425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1622 1429. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000003609 -0.000002463 2 9 0.000000348 -0.000002263 -0.000000358 3 9 -0.000000439 0.000002038 0.000000430 4 8 -0.000000445 0.000001930 0.000000499 5 7 -0.000000121 -0.000001060 0.000003099 6 7 -0.000000108 -0.000000627 -0.000001425 7 7 0.000000332 0.000000479 0.000003832 8 7 0.000000112 -0.000001163 0.000005472 9 7 -0.000000578 0.000001860 -0.000000515 10 6 -0.000000089 0.000000202 0.000000491 11 6 0.000000135 -0.000000345 -0.000001729 12 6 0.000000266 -0.000001343 0.000001214 13 6 -0.000000116 0.000000760 0.000000105 14 6 -0.000000254 0.000001034 -0.000003178 15 6 0.000000333 -0.000001080 -0.000001793 16 6 0.000000288 -0.000000530 0.000000154 17 6 -0.000000490 0.000002499 0.000000494 18 6 0.000000193 -0.000001419 -0.000001797 19 6 -0.000000253 -0.000000148 -0.000000201 20 6 -0.000000483 0.000002832 0.000000689 21 6 0.000000592 -0.000001336 0.000004386 22 6 0.000000603 -0.000003238 -0.000002074 23 6 -0.000000024 0.000001530 0.000000554 24 6 0.000000211 -0.000000920 -0.000001518 25 6 0.000000065 0.000000598 0.000006041 26 6 0.000000337 -0.000001674 -0.000002131 27 6 -0.000000216 0.000000945 -0.000000948 28 6 -0.000000114 -0.000001151 -0.000001757 29 6 -0.000000141 0.000001514 -0.000000384 30 6 -0.000000112 0.000000685 -0.000001204 31 6 -0.000000015 0.000001429 -0.000000790 32 1 0.000000253 -0.000001474 -0.000002086 33 1 0.000000300 -0.000001456 0.000001592 34 1 0.000000419 -0.000002555 0.000001053 35 1 -0.000000468 0.000002160 -0.000002641 36 1 -0.000000384 0.000001724 -0.000003051 37 1 -0.000000219 0.000000704 -0.000004460 38 1 -0.000000205 0.000001846 0.000001936 39 1 -0.000000509 0.000003421 0.000000831 40 1 0.000000261 -0.000001178 -0.000000159 41 1 -0.000000736 0.000004236 0.000000968 42 1 0.000000467 -0.000002784 0.000003766 43 1 0.000000747 -0.000004351 -0.000002325 44 1 -0.000000163 0.000001610 0.000006555 45 1 0.000000472 -0.000003055 -0.000002551 46 1 -0.000000306 0.000001621 -0.000000470 47 1 0.000000306 -0.000001812 -0.000002112 48 1 -0.000000517 0.000002917 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006555 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000094 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -1.27D-11 DEPred=-3.28D-11 R= 3.89D-01 Trust test= 3.89D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.13877195D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987525D-03 Quartic linear search produced a step of -0.36758. Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00000 0.00000 0.00001 -2.84318 D6 -0.75744 0.00000 0.00000 0.00000 0.00001 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02794 D11 1.05841 -0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 0.00000 -0.00000 0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 -0.00000 0.00000 -0.00000 1.97338 D14 -2.22345 -0.00000 -0.00000 0.00000 -0.00000 -2.22345 D15 -0.16033 0.00000 -0.00000 0.00000 -0.00000 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 -0.00000 0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 -0.00000 0.00000 -0.00000 1.22535 D36 1.17484 0.00000 -0.00000 0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 -0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 -0.00000 0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 0.00000 -0.00000 -0.00000 -0.00001 0.06359 D50 1.14877 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99927 -0.00000 -0.00001 -0.00000 -0.00001 -1.99928 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00000 -0.96993 D53 2.16522 -0.00000 -0.00001 -0.00000 -0.00001 2.16521 D54 1.11856 0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.92999 D64 -1.22227 -0.00000 -0.00000 0.00000 -0.00000 -1.22228 D65 -2.17096 0.00000 -0.00000 0.00000 -0.00000 -2.17096 D66 0.95996 -0.00000 -0.00000 0.00000 -0.00000 0.95996 D67 -0.10475 -0.00000 -0.00000 0.00000 -0.00000 -0.10476 D68 3.02617 -0.00000 -0.00001 0.00000 -0.00000 3.02616 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13088 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 -0.00000 0.00409 D89 -2.92627 -0.00000 -0.00002 0.00000 -0.00002 -2.92629 D90 0.21694 -0.00000 -0.00002 0.00000 -0.00002 0.21693 D91 0.22999 -0.00000 -0.00002 0.00000 -0.00002 0.22997 D92 -2.90998 -0.00000 -0.00002 0.00000 -0.00002 -2.91000 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.824598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701252 2.596201 2 9 0 -3.549684 -0.999957 1.766490 3 9 0 -6.991852 -0.956901 -1.399022 4 8 0 -0.814831 0.236527 -1.265609 5 7 0 -2.119248 2.019137 0.700692 6 7 0 1.555789 -1.052666 0.249855 7 7 0 -1.848973 2.725771 -0.421577 8 7 0 -3.658827 3.572151 0.623480 9 7 0 8.633208 0.990218 -1.670503 10 6 0 -1.514161 -0.222350 -0.134560 11 6 0 -0.878707 -1.580824 0.288849 12 6 0 -1.367240 0.817532 1.004059 13 6 0 -2.998765 -0.433026 -0.467693 14 6 0 -0.818958 -2.561848 -0.886514 15 6 0 0.489516 -1.408358 0.897828 16 6 0 -3.943041 -0.806165 0.487317 17 6 0 -3.470915 -0.247434 -1.767012 18 6 0 2.659047 -0.984244 1.074821 19 6 0 -5.286131 -0.988494 0.208124 20 6 0 -4.810070 -0.419748 -2.100283 21 6 0 -3.203853 2.529764 1.300514 22 6 0 2.417614 -1.300333 2.383225 23 6 0 -5.695388 -0.787375 -1.100679 24 6 0 3.954102 -0.573981 0.498417 25 6 0 -2.799313 3.644591 -0.421986 26 6 0 5.152289 -0.726603 1.207324 27 6 0 3.990547 -0.017006 -0.785811 28 6 0 6.357727 -0.323930 0.655563 29 6 0 5.190587 0.387168 -1.349145 30 6 0 6.379795 0.236076 -0.627264 31 6 0 7.626000 0.652864 -1.204336 32 1 0 -1.530183 -1.997607 1.061718 33 1 0 -0.313097 1.081634 1.107599 34 1 0 -1.735289 0.429389 1.952635 35 1 0 -0.160354 -2.178878 -1.666807 36 1 0 -1.815119 -2.714655 -1.308422 37 1 0 -0.436390 -3.527054 -0.546636 38 1 0 -1.012759 1.183324 -1.366074 39 1 0 -2.758120 0.033443 -2.532433 40 1 0 -5.983029 -1.275013 0.985245 41 1 0 -5.163970 -0.273241 -3.113411 42 1 0 -3.613212 2.120653 2.212739 43 1 0 3.102532 -1.307152 3.218087 44 1 0 -2.866929 4.390554 -1.200609 45 1 0 5.152794 -1.174234 2.194869 46 1 0 3.064267 0.097169 -1.336134 47 1 0 7.280728 -0.446892 1.210472 48 1 0 5.210250 0.820073 -2.342828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599868 4.266373 6.292667 0.000000 5 N 5.073739 3.506708 6.083409 2.957286 0.000000 6 N 2.560113 5.326238 8.705752 3.094914 4.810938 7 N 5.960623 4.643394 6.400522 2.824566 1.353465 8 N 7.159249 4.714081 5.975943 4.773192 2.188177 9 N 9.348027 12.813922 15.748253 9.486698 11.058777 10 C 3.851057 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107241 6.372497 2.392318 3.829919 12 C 3.663061 2.940685 6.368648 2.407097 1.449622 13 C 5.014810 2.369915 4.133590 2.419615 2.855132 14 C 3.920867 4.115192 6.398683 2.823939 5.019502 15 C 1.745041 4.151687 7.839017 3.014536 4.311871 16 C 5.234253 1.352246 3.588348 3.734388 3.369582 17 C 6.251325 3.613604 3.610506 2.745980 3.613020 18 C 2.534341 6.247159 9.962956 4.362995 5.656180 19 C 6.542592 2.333214 2.343800 4.864678 4.395181 20 C 7.400047 4.108181 2.353821 4.133922 4.586299 21 C 5.942887 3.577103 5.813197 4.189433 1.340483 22 C 1.715558 6.006600 10.146989 5.111227 5.867957 23 C 7.497708 3.587464 1.341106 4.989530 4.889808 24 C 3.981609 7.622091 11.115791 5.148926 6.606872 25 C 7.097822 5.188864 6.301247 4.032960 2.089256 26 C 4.705625 8.724203 12.422810 6.530661 7.789160 27 C 4.968941 8.020943 11.039589 4.835923 6.609475 28 C 6.079612 9.992396 13.521584 7.446517 8.794948 29 C 6.287201 9.382091 12.256460 6.007888 7.765233 30 C 6.759435 10.288460 13.446923 7.222890 8.785016 31 C 8.190470 11.681333 14.707510 8.451315 10.023257 32 H 2.775271 2.360169 6.080143 3.304472 4.075729 33 H 3.334491 3.904185 7.419201 2.568669 2.075251 34 H 3.346090 2.317263 6.386458 3.352839 2.059632 35 H 4.387977 4.966381 6.945092 2.534459 5.202465 36 H 4.787574 3.924792 5.467766 3.116390 5.151487 37 H 3.827536 4.629187 7.092696 3.850284 5.928581 38 H 5.212914 4.584284 6.350685 0.972467 2.488860 39 H 6.458471 4.491685 4.493316 2.328617 3.847628 40 H 6.949003 2.570441 2.608380 5.836212 5.085391 41 H 8.352867 5.191095 2.597629 4.752814 5.391912 42 H 5.822979 3.152996 5.825064 4.845593 2.128032 43 H 2.452441 6.815679 11.105717 6.150789 6.683447 44 H 8.043867 6.190916 6.756452 4.633710 3.130110 45 H 4.439283 8.714758 12.667111 7.041144 8.081632 46 H 4.898207 7.387444 10.111407 3.882242 5.891643 47 H 6.780241 10.858769 14.518130 8.493299 9.731430 48 H 7.108250 9.845580 12.366879 6.148376 8.026350 6 7 8 9 10 6 N 0.000000 7 N 5.130284 0.000000 8 N 6.980025 2.254789 0.000000 9 N 7.612557 10.698041 12.768041 0.000000 10 C 3.203403 2.980922 4.424077 10.334338 0.000000 11 C 2.491434 4.471341 5.864657 10.046187 1.558374 12 C 3.551135 2.430202 3.603351 10.353360 1.548998 13 C 4.652181 3.361867 4.203307 11.780287 1.536037 14 C 3.034532 5.407034 6.926102 10.127944 2.553819 15 C 1.297429 4.929542 6.487641 8.869567 2.546990 16 C 5.509472 4.205447 4.389644 12.885854 2.574302 17 C 5.475756 3.644289 4.509878 12.167617 2.548415 18 C 1.379286 6.027078 7.802563 6.864831 4.411207 19 C 6.842348 5.099642 4.860054 14.184236 3.864217 20 C 6.815269 4.634699 4.967847 13.523847 3.842662 21 C 6.049122 2.199935 1.323611 12.300941 3.533925 22 C 2.314163 6.502323 7.985045 7.766141 4.791675 23 C 7.380642 5.253406 5.111338 14.449678 4.328429 24 C 2.458217 6.738726 8.669645 5.389338 5.515995 25 C 6.440691 1.321883 1.355364 11.802840 4.085029 26 C 3.736024 7.974326 9.821198 4.831787 6.818832 27 C 2.841345 6.461849 8.566276 4.832337 5.546900 28 C 4.873835 8.821045 10.747643 3.509328 7.912094 29 C 4.223941 7.475617 9.609760 3.509784 6.841080 30 C 5.069638 8.599623 10.652122 2.595178 7.922591 31 C 6.470778 9.730610 11.798749 1.159995 9.244077 32 H 3.327950 4.961057 5.978744 10.940139 2.140765 33 H 2.963730 2.720382 4.198923 9.368169 2.164691 34 H 3.990882 3.305023 3.917091 10.997609 2.197736 35 H 2.808397 5.334568 7.110490 9.347188 2.829943 36 H 4.068594 5.512339 6.830479 11.091652 2.771302 37 H 3.275022 6.411619 7.883654 10.194432 3.500353 38 H 3.769391 1.992605 4.082463 9.652702 1.934929 39 H 5.246958 3.539901 4.826336 11.463887 2.713423 40 H 7.577863 5.922486 5.387745 15.027264 4.725764 41 H 7.554748 5.218165 5.569278 13.929840 4.711396 42 H 6.375063 3.227743 2.152829 12.896986 3.924983 43 H 3.356721 7.350444 8.732443 7.730757 5.807830 44 H 7.161908 2.101102 2.150392 12.001510 4.923954 45 H 4.091003 8.430929 10.131243 5.633759 7.126051 46 H 2.472446 5.646760 7.817646 5.649995 4.744247 47 H 5.836495 9.802083 11.669239 3.492063 8.899978 48 H 4.856361 7.560127 9.748509 3.492509 7.154075 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166959 3.088392 1.393893 3.837933 4.492073 17 C 3.567077 3.638467 1.394848 3.628315 4.912650 18 C 3.672788 4.411620 5.890164 4.293272 2.217671 19 C 4.447781 4.387819 2.448943 4.861000 5.831816 20 C 4.744646 4.798008 2.438514 4.689436 6.168600 21 C 4.829773 2.528393 3.456406 6.032854 5.414050 22 C 3.915460 4.551107 6.182000 4.770536 2.436316 23 C 5.075506 5.073314 2.792492 5.193669 6.529371 24 C 4.941022 5.523465 7.021082 5.352733 3.585955 25 C 5.612395 3.475155 4.082748 6.531269 6.171757 26 C 6.160049 6.702978 8.326556 6.588479 4.722502 27 C 5.225903 5.710164 7.008905 5.442214 4.126465 28 C 7.353927 7.816617 9.424306 7.674052 5.972485 29 C 6.587287 6.980535 8.277388 6.710093 5.511158 30 C 7.538319 7.938253 9.403752 7.727718 6.302813 31 C 8.919026 9.261884 10.705486 9.041720 7.719918 32 H 1.093368 2.820440 2.635098 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624548 34 H 2.746429 1.088995 2.863236 4.224681 3.072408 35 H 2.167554 4.191488 3.541532 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780720 3.754849 39 H 3.754688 3.880222 2.130412 3.633859 4.938889 40 H 5.160677 5.067999 3.424297 5.641548 6.474509 41 H 5.625711 5.706006 3.422495 5.392210 7.024275 42 H 4.987966 2.864162 3.752805 6.272084 5.569137 43 H 4.950313 5.421721 7.181566 5.813784 3.495954 44 H 6.467524 4.458264 4.880725 7.254566 7.021149 45 H 6.338552 6.920693 8.607353 6.861648 4.845956 46 H 4.582934 5.062972 6.147817 4.727786 3.726465 47 H 8.289245 8.742352 10.415585 8.629907 6.866056 48 H 7.054462 7.380042 8.513184 7.064671 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796716 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512280 4.146549 6.839063 4.231706 4.779642 22 C 6.655570 7.280649 1.367525 8.010993 8.550830 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900564 7.769793 1.475712 9.254081 9.142633 25 C 4.684461 4.172290 7.311651 5.295921 4.835150 26 C 9.124131 9.134327 2.510017 10.489404 10.501572 27 C 8.073751 7.529228 2.484027 9.380216 8.907351 28 C 10.313423 10.123089 3.780479 11.671388 11.503198 29 C 9.392540 8.694766 3.763652 10.680784 10.061235 30 C 10.435014 9.928208 4.269688 11.759732 11.305440 31 C 11.782749 11.147586 5.704849 13.092450 12.514354 32 H 2.751610 3.851138 4.310072 3.981719 4.821364 33 H 4.138240 4.472318 3.619747 5.461278 5.724284 34 H 2.923682 4.160079 4.698841 4.202641 5.157660 35 H 4.564353 3.834102 4.110072 5.586231 4.990220 36 H 3.375658 3.006517 5.356523 4.162628 3.855305 37 H 4.557291 4.631801 4.321659 5.525753 5.585540 38 H 3.997459 2.872343 4.913092 5.045454 4.186702 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647431 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413522 4.633196 7.090591 4.060042 5.146676 43 H 7.572859 8.317717 2.212360 8.918021 9.575062 44 H 5.568932 4.711321 8.037565 6.063928 5.265379 45 H 9.262042 9.535398 2.740324 10.627926 10.875488 46 H 7.296805 6.558431 2.673268 8.561107 7.928197 47 H 11.252779 11.158093 4.654791 12.618399 12.535918 48 H 9.717876 8.765487 4.630823 10.952273 10.099643 21 22 23 24 25 21 C 0.000000 22 C 6.887874 0.000000 23 C 4.793421 8.844293 0.000000 24 C 7.843017 2.537890 9.783420 0.000000 25 C 2.091290 7.716075 5.337621 8.015741 0.000000 26 C 8.968707 3.031559 11.090656 1.400533 9.218999 27 C 7.911901 3.763487 9.721623 1.400282 7.722814 28 C 9.999167 4.411651 12.189206 2.421700 10.038010 29 C 9.059692 4.946476 10.951974 2.422021 8.678071 30 C 10.041098 5.207924 12.127721 2.794161 9.793678 31 C 11.273098 6.619128 13.399418 4.229344 10.874265 32 H 4.832730 4.221099 4.846603 5.693979 5.970466 33 H 3.238945 3.841585 6.110544 4.617483 3.884539 34 H 2.644526 4.519287 5.146418 5.957405 4.136241 35 H 6.343437 4.880627 5.735276 4.918601 6.513561 36 H 6.019889 5.791770 4.337517 6.413351 6.495723 37 H 6.910562 4.657007 5.955659 5.393440 7.551916 38 H 3.704657 5.656258 5.087347 5.588752 3.184480 39 H 4.595844 7.261604 3.369154 7.389787 4.182831 40 H 4.722239 8.516208 2.161390 9.973717 6.026512 41 H 5.584051 9.420634 2.144255 9.811982 5.308934 42 H 1.080325 6.935638 4.875533 8.213659 3.150650 43 H 7.626893 1.079885 9.814545 2.942672 8.520660 44 H 3.135550 8.553155 5.900942 8.605798 1.080411 45 H 9.184390 2.744555 11.344309 2.162202 9.659451 46 H 7.222103 4.025520 8.807350 2.146585 6.913859 47 H 10.899313 5.074799 13.184723 3.404352 11.000563 48 H 9.327063 5.884770 11.093230 3.404991 8.707504 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803828 6.149357 8.073740 7.527825 8.391052 33 H 5.757613 4.828391 6.832265 6.066993 6.965596 34 H 7.023570 6.362669 8.230844 7.672763 8.517502 35 H 6.212399 4.762333 7.163771 5.942900 7.048844 36 H 7.669817 6.423098 8.738891 7.661780 8.736556 37 H 6.492475 5.654680 7.606925 6.901306 7.786400 38 H 6.948238 5.177892 7.789922 6.254250 7.489524 39 H 8.782825 6.971208 9.663835 8.044081 9.336607 40 H 11.151026 10.207421 12.381741 11.535247 12.558782 41 H 11.193725 9.449263 12.122592 10.524525 11.819427 42 H 9.271015 8.448552 10.383660 9.653955 10.558288 43 H 2.929455 4.299331 4.257881 5.300029 5.282872 44 H 9.812813 8.162330 10.524544 8.998484 10.153341 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279985 3.311364 0.000000 34 H 9.881809 2.593475 1.778241 0.000000 35 H 8.298189 3.058453 4.283876 4.731156 0.000000 36 H 10.024258 2.492571 4.743948 4.530549 1.775879 37 H 9.105296 2.474347 4.898133 4.856638 1.774418 38 H 8.656541 4.034875 2.572727 3.479122 3.481585 39 H 10.487015 4.307077 4.508512 4.617228 3.520236 40 H 13.918213 4.511744 6.141408 4.678047 6.461726 41 H 12.964782 5.797374 6.571422 6.157464 5.546196 42 H 11.838526 4.756461 3.632031 2.540595 6.742334 43 H 6.622783 5.156423 4.671935 5.293530 5.938730 44 H 11.138757 6.907504 4.774812 5.187907 7.120416 45 H 4.583627 6.828188 6.012242 7.076438 6.644651 46 H 4.597344 5.589880 4.283409 5.827702 3.960797 47 H 2.675813 8.947569 7.746816 9.088853 8.163835 48 H 2.675812 8.060005 6.517761 8.175827 6.188222 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815739 0.000000 39 H 3.152696 4.691584 2.393514 0.000000 40 H 4.970408 6.179285 6.022932 4.948348 0.000000 41 H 4.520320 6.286943 4.733638 2.493933 4.298068 42 H 6.245952 7.042936 4.522040 5.253979 4.318950 43 H 6.830347 5.623617 6.644743 8.319430 9.355962 44 H 7.183448 8.308052 3.708322 4.557413 6.825444 45 H 7.949702 6.655117 7.500162 9.294538 11.201781 46 H 5.631655 5.100285 4.219333 5.944358 9.440618 47 H 9.706802 8.492864 8.836182 10.724670 13.291492 48 H 7.932219 7.349038 6.309662 8.009348 11.864019 41 42 43 44 45 41 H 0.000000 42 H 6.041809 0.000000 43 H 10.463837 7.606693 0.000000 44 H 5.539512 4.166573 9.360726 0.000000 45 H 11.637235 9.364798 2.295259 10.334993 0.000000 46 H 8.426138 7.828009 4.765975 7.323293 4.294927 47 H 13.175608 11.237204 4.714646 11.497354 2.454826 48 H 10.460094 10.014897 6.315959 8.904707 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238841491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817674414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000003459 -0.000002276 2 9 0.000000384 -0.000002254 -0.000000369 3 9 -0.000000332 0.000001997 0.000000460 4 8 -0.000000281 0.000001591 0.000000573 5 7 0.000000291 -0.000000980 0.000003481 6 7 0.000000116 -0.000000353 -0.000001623 7 7 0.000000006 0.000000646 0.000003874 8 7 0.000000461 -0.000000850 0.000005599 9 7 -0.000000378 0.000001917 -0.000000540 10 6 0.000000045 0.000000165 0.000000119 11 6 0.000000014 -0.000000398 -0.000001775 12 6 0.000000314 -0.000001429 0.000001514 13 6 -0.000000072 0.000000666 0.000000270 14 6 -0.000000277 0.000001179 -0.000003065 15 6 0.000000118 -0.000001239 -0.000001844 16 6 0.000000065 -0.000000587 0.000000010 17 6 -0.000000459 0.000002399 0.000000506 18 6 0.000000263 -0.000001493 -0.000001752 19 6 -0.000000005 -0.000000142 0.000000004 20 6 -0.000000473 0.000002858 0.000000677 21 6 0.000000128 -0.000001446 0.000004141 22 6 0.000000549 -0.000003291 -0.000002247 23 6 -0.000000254 0.000001593 0.000000406 24 6 0.000000076 -0.000000813 -0.000001574 25 6 -0.000000167 0.000000708 0.000005760 26 6 0.000000187 -0.000001768 -0.000002051 27 6 -0.000000170 0.000000865 -0.000000763 28 6 0.000000172 -0.000001156 -0.000001702 29 6 -0.000000423 0.000001650 -0.000000595 30 6 -0.000000193 0.000000591 -0.000000995 31 6 -0.000000064 0.000001413 -0.000000876 32 1 0.000000190 -0.000001397 -0.000002161 33 1 0.000000323 -0.000001469 0.000001616 34 1 0.000000447 -0.000002555 0.000001120 35 1 -0.000000432 0.000002178 -0.000002727 36 1 -0.000000379 0.000001745 -0.000003051 37 1 -0.000000216 0.000000700 -0.000004432 38 1 -0.000000288 0.000001800 0.000001934 39 1 -0.000000544 0.000003373 0.000000798 40 1 0.000000208 -0.000001154 -0.000000181 41 1 -0.000000709 0.000004199 0.000000952 42 1 0.000000612 -0.000002869 0.000003752 43 1 0.000000705 -0.000004381 -0.000002328 44 1 -0.000000117 0.000001583 0.000006594 45 1 0.000000495 -0.000003122 -0.000002635 46 1 -0.000000282 0.000001698 -0.000000437 47 1 0.000000298 -0.000001883 -0.000002173 48 1 -0.000000502 0.000002973 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006594 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000072 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 2.32D-11 DEPred=-1.82D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.33997021D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987526D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00001 -0.00001 -2.84320 D6 -0.75743 0.00000 0.00000 -0.00001 -0.00001 -0.75745 D7 1.35575 0.00000 0.00000 -0.00001 -0.00001 1.35574 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 0.00000 0.00000 0.00001 0.00001 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05842 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 0.00000 0.00001 0.00001 1.97339 D14 -2.22345 0.00000 0.00000 0.00001 0.00001 -2.22344 D15 -0.16033 -0.00000 0.00000 0.00001 0.00001 -0.16032 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00001 -0.00001 -3.02903 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99199 0.00000 0.00000 0.00001 0.00001 -2.99199 D34 -0.82030 -0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17484 -0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93665 -0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90639 D45 -0.88803 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00001 0.00001 -3.07154 D49 0.06359 0.00000 0.00000 0.00002 0.00002 0.06360 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99928 0.00000 0.00000 0.00002 0.00002 -1.99926 D52 -0.96993 0.00000 0.00000 0.00001 0.00001 -0.96992 D53 2.16521 0.00000 0.00000 0.00002 0.00002 2.16523 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00002 0.00002 1.93001 D64 -1.22228 0.00000 0.00000 0.00002 0.00002 -1.22226 D65 -2.17096 0.00000 0.00000 0.00002 0.00002 -2.17094 D66 0.95996 0.00000 0.00000 0.00002 0.00002 0.95998 D67 -0.10476 0.00000 0.00000 0.00002 0.00002 -0.10474 D68 3.02616 0.00000 0.00000 0.00002 0.00002 3.02618 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00001 -0.00001 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00001 0.00001 -3.12333 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13044 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92629 0.00000 0.00000 0.00008 0.00008 -2.92621 D90 0.21693 0.00000 0.00000 0.00008 0.00008 0.21701 D91 0.22997 0.00000 0.00000 0.00009 0.00009 0.23005 D92 -2.91000 0.00000 0.00000 0.00008 0.00008 -2.90991 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00001 0.00001 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11918 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00001 -0.00001 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-5.890092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701270 2.596202 2 9 0 -3.549682 -0.999900 1.766508 3 9 0 -6.991857 -0.956921 -1.398997 4 8 0 -0.814834 0.236500 -1.265630 5 7 0 -2.119226 2.019145 0.700662 6 7 0 1.555782 -1.052665 0.249858 7 7 0 -1.848963 2.725763 -0.421620 8 7 0 -3.658791 3.572175 0.623457 9 7 0 8.633196 0.990267 -1.670472 10 6 0 -1.514159 -0.222357 -0.134570 11 6 0 -0.878713 -1.580830 0.288853 12 6 0 -1.367222 0.817538 1.004036 13 6 0 -2.998766 -0.433031 -0.467692 14 6 0 -0.818968 -2.561866 -0.886499 15 6 0 0.489511 -1.408364 0.897830 16 6 0 -3.943042 -0.806140 0.487331 17 6 0 -3.470919 -0.247475 -1.767015 18 6 0 2.659042 -0.984252 1.074822 19 6 0 -5.286133 -0.988471 0.208146 20 6 0 -4.810075 -0.419794 -2.100279 21 6 0 -3.203817 2.529790 1.300494 22 6 0 2.417612 -1.300352 2.383224 23 6 0 -5.695392 -0.787389 -1.100662 24 6 0 3.954094 -0.573978 0.498422 25 6 0 -2.799294 3.644592 -0.422025 26 6 0 5.152292 -0.726695 1.207290 27 6 0 3.990525 -0.016900 -0.785761 28 6 0 6.357730 -0.324009 0.655535 29 6 0 5.190563 0.387289 -1.349089 30 6 0 6.379783 0.236103 -0.627247 31 6 0 7.625987 0.652904 -1.204313 32 1 0 -1.530192 -1.997600 1.061726 33 1 0 -0.313077 1.081635 1.107561 34 1 0 -1.735264 0.429409 1.952619 35 1 0 -0.160360 -2.178908 -1.666795 36 1 0 -1.815129 -2.714672 -1.308407 37 1 0 -0.436406 -3.527071 -0.546610 38 1 0 -1.012765 1.183294 -1.366111 39 1 0 -2.758124 0.033376 -2.532446 40 1 0 -5.983031 -1.274966 0.985276 41 1 0 -5.163976 -0.273317 -3.113411 42 1 0 -3.613164 2.120693 2.212731 43 1 0 3.102533 -1.307173 3.218084 44 1 0 -2.866915 4.390546 -1.200656 45 1 0 5.152806 -1.174412 2.194796 46 1 0 3.064235 0.097346 -1.336053 47 1 0 7.280741 -0.447044 1.210411 48 1 0 5.210215 0.820275 -2.342736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447625 0.000000 3 F 8.755384 4.676626 0.000000 4 O 4.599883 4.266373 6.292667 0.000000 5 N 5.073757 3.506689 6.083426 2.957290 0.000000 6 N 2.560114 5.326234 8.705746 3.094910 4.810917 7 N 5.960648 4.643373 6.400530 2.824572 1.353465 8 N 7.159263 4.714057 5.975982 4.773203 2.188177 9 N 9.348023 12.813903 15.748254 9.486692 11.058727 10 C 3.851067 2.891716 5.669526 1.406734 2.467397 11 C 2.834480 3.107252 6.372490 2.392318 3.829919 12 C 3.663078 2.940676 6.368656 2.407098 1.449622 13 C 5.014813 2.369915 4.133590 2.419615 2.855138 14 C 3.920857 4.115214 6.398677 2.823935 5.019503 15 C 1.745042 4.151689 7.839010 3.014540 4.311868 16 C 5.234254 1.352246 3.588348 3.734388 3.369578 17 C 6.251323 3.613604 3.610506 2.745980 3.613042 18 C 2.534341 6.247153 9.962950 4.362999 5.656168 19 C 6.542589 2.333214 2.343799 4.864678 4.395183 20 C 7.400042 4.108181 2.353821 4.133922 4.586323 21 C 5.942898 3.577080 5.813231 4.189441 1.340483 22 C 1.715557 6.006598 10.146983 5.111238 5.867962 23 C 7.497702 3.587464 1.341106 4.989530 4.889823 24 C 3.981608 7.622081 11.115786 5.148925 6.606846 25 C 7.097843 5.188840 6.301268 4.032969 2.089257 26 C 4.705625 8.724204 12.422805 6.530671 7.789177 27 C 4.968936 8.020916 11.039584 4.835903 6.609386 28 C 6.079611 9.992392 13.521580 7.446523 8.794952 29 C 6.287196 9.382064 12.256457 6.007869 7.765143 30 C 6.759431 10.288443 13.446920 7.222884 8.784972 31 C 8.190466 11.681315 14.707509 8.451309 10.023210 32 H 2.775271 2.360183 6.080128 3.304470 4.075730 33 H 3.334518 3.904179 7.419208 2.568667 2.075251 34 H 3.346098 2.317256 6.386471 3.352839 2.059632 35 H 4.387968 4.966401 6.945093 2.534455 5.202466 36 H 4.787567 3.924821 5.467760 3.116382 5.151491 37 H 3.827518 4.629211 7.092684 3.850281 5.928582 38 H 5.212938 4.584276 6.350681 0.972467 2.488866 39 H 6.458470 4.491685 4.493316 2.328618 3.847656 40 H 6.949000 2.570442 2.608379 5.836212 5.085387 41 H 8.352860 5.191095 2.597629 4.752814 5.391941 42 H 5.822981 3.152973 5.825105 4.845599 2.128031 43 H 2.452442 6.815677 11.105711 6.150802 6.683455 44 H 8.043891 6.190892 6.756470 4.633720 3.130111 45 H 4.439284 8.714768 12.667102 7.041160 8.081689 46 H 4.898200 7.387404 10.111401 3.882203 5.891502 47 H 6.780242 10.858773 14.518127 8.493311 9.731460 48 H 7.108245 9.845544 12.366876 6.148347 8.026224 6 7 8 9 10 6 N 0.000000 7 N 5.130272 0.000000 8 N 6.980006 2.254789 0.000000 9 N 7.612558 10.698002 12.767979 0.000000 10 C 3.203394 2.980923 4.424084 10.334325 0.000000 11 C 2.491434 4.471342 5.864661 10.046189 1.558373 12 C 3.551112 2.430204 3.603352 10.353318 1.548998 13 C 4.652174 3.361867 4.203322 11.780280 1.536037 14 C 3.034539 5.407034 6.926111 10.127964 2.553819 15 C 1.297430 4.929545 6.487639 8.869567 2.546990 16 C 5.509467 4.205437 4.389644 12.885843 2.574303 17 C 5.475749 3.644307 4.509920 12.167618 2.548415 18 C 1.379286 6.027077 7.802548 6.864830 4.411204 19 C 6.842343 5.099635 4.860064 14.184229 3.864217 20 C 6.815262 4.634717 4.967898 13.523850 3.842662 21 C 6.049099 2.199935 1.323611 12.300880 3.533930 22 C 2.314164 6.502340 7.985047 7.766136 4.791679 23 C 7.380637 5.253413 5.111372 14.449678 4.328430 24 C 2.458217 6.738713 8.669616 5.389337 5.515987 25 C 6.440678 1.321883 1.355364 11.802791 4.085033 26 C 3.736017 7.974358 9.821218 4.831786 6.818836 27 C 2.841354 6.461766 8.566176 4.832338 5.546874 28 C 4.873830 8.821065 10.747649 3.509327 7.912094 29 C 4.223947 7.475533 9.609656 3.509785 6.841054 30 C 5.069638 8.599591 10.652070 2.595178 7.922578 31 C 6.470779 9.730573 11.798691 1.159995 9.244064 32 H 3.327952 4.961057 5.978746 10.940142 2.140764 33 H 2.963701 2.720386 4.198922 9.368117 2.164690 34 H 3.990855 3.305023 3.917091 10.997560 2.197736 35 H 2.808402 5.334570 7.110501 9.347209 2.829943 36 H 4.068599 5.512338 6.830492 11.091671 2.771301 37 H 3.275035 6.411620 7.883661 10.194464 3.500352 38 H 3.769390 1.992612 4.082473 9.652691 1.934927 39 H 5.246950 3.539931 4.826388 11.463892 2.713422 40 H 7.577859 5.922474 5.387743 15.027254 4.725765 41 H 7.554740 5.218192 5.569342 13.929848 4.711396 42 H 6.375035 3.227742 2.152829 12.896917 3.924987 43 H 3.356721 7.350465 8.732446 7.730747 5.807836 44 H 7.161899 2.101101 2.150393 12.001466 4.923958 45 H 4.090989 8.431000 10.131309 5.633759 7.126063 46 H 2.472463 5.646617 7.817493 5.649997 4.744204 47 H 5.836488 9.802129 11.669275 3.492060 8.899984 48 H 4.856371 7.559998 9.748360 3.492511 7.154041 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526742 2.528209 0.000000 14 C 1.532140 3.910892 3.075525 0.000000 15 C 1.507526 2.900583 3.870917 2.495298 0.000000 16 C 3.166962 3.088392 1.393893 3.837945 4.492072 17 C 3.567066 3.638477 1.394848 3.628300 4.912644 18 C 3.672787 4.411605 5.890160 4.293273 2.217670 19 C 4.447781 4.387821 2.448943 4.861007 5.831813 20 C 4.744635 4.798020 2.438515 4.689421 6.168593 21 C 4.829774 2.528393 3.456420 6.032860 5.414044 22 C 3.915459 4.551109 6.182000 4.770530 2.436316 23 C 5.075500 5.073322 2.792492 5.193664 6.529365 24 C 4.941022 5.523439 7.021076 5.352740 3.585954 25 C 5.612398 3.475156 4.082755 6.531274 6.171760 26 C 6.160041 6.702987 8.326557 6.588456 4.722496 27 C 5.225912 5.710089 7.008889 5.442262 4.126470 28 C 7.353922 7.816615 9.424305 7.674038 5.972481 29 C 6.587295 6.980462 8.277372 6.710138 5.511162 30 C 7.538319 7.938214 9.403743 7.727733 6.302812 31 C 8.919027 9.261843 10.705478 9.041737 7.719918 32 H 1.093368 2.820442 2.635091 2.149376 2.110275 33 H 2.842349 1.091645 3.462451 4.184173 2.624544 34 H 2.746427 1.088995 2.863241 4.224680 3.072396 35 H 2.167554 4.191485 3.541536 1.090542 2.755608 36 H 2.171109 4.245529 2.704382 1.092563 3.447505 37 H 2.163675 4.706012 4.018084 1.092474 2.726288 38 H 3.224478 2.424255 2.713644 3.780715 3.754857 39 H 3.754674 3.880235 2.130412 3.633834 4.938881 40 H 5.160680 5.067999 3.424297 5.641561 6.474507 41 H 5.625697 5.706020 3.422495 5.392188 7.024265 42 H 4.987965 2.864160 3.752820 6.272090 5.569125 43 H 4.950313 5.421726 7.181568 5.813778 3.495954 44 H 6.467528 4.458266 4.880730 7.254572 7.021154 45 H 6.338534 6.920733 8.607358 6.861595 4.845944 46 H 4.582951 5.062856 6.147791 4.727872 3.726474 47 H 8.289236 8.742369 10.415588 8.629877 6.866050 48 H 7.054475 7.379944 8.513163 7.064740 6.144360 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630564 6.796712 0.000000 19 C 1.383865 2.783045 7.992306 0.000000 20 C 2.756217 1.390718 8.135575 2.424634 0.000000 21 C 3.512281 4.146584 6.839045 4.231717 4.779683 22 C 6.655568 7.280648 1.367524 8.010989 8.550827 23 C 2.364911 2.384075 8.635279 1.385967 1.384972 24 C 7.900556 7.769790 1.475711 9.254074 9.142630 25 C 4.684454 4.172321 7.311646 5.295919 4.835184 26 C 9.124131 9.134326 2.510016 10.489402 10.501569 27 C 8.073732 7.529221 2.484026 9.380202 8.907347 28 C 10.313421 10.123089 3.780478 11.671384 11.503197 29 C 9.392521 8.694760 3.763651 10.680770 10.061233 30 C 10.435003 9.928205 4.269687 11.759723 11.305439 31 C 11.782738 11.147585 5.704848 13.092441 12.514355 32 H 2.751609 3.851121 4.310072 3.981713 4.821346 33 H 4.138240 4.472325 3.619730 5.461280 5.724292 34 H 2.923685 4.160090 4.698818 4.202647 5.157673 35 H 4.564366 3.834094 4.110072 5.586241 4.990214 36 H 3.375675 3.006496 5.356523 4.162640 3.855285 37 H 4.557301 4.631782 4.321663 5.525758 5.585520 38 H 3.997452 2.872342 4.913102 5.045446 4.186700 39 H 3.350802 1.082976 6.587385 3.865986 2.145374 40 H 2.151581 3.865430 8.647425 1.082440 3.409955 41 H 3.839260 2.163305 8.902041 3.399868 1.083115 42 H 3.413529 4.633232 7.090563 4.060060 5.146720 43 H 7.572857 8.317718 2.212359 8.918016 9.575060 44 H 5.568923 4.711351 8.037565 6.063924 5.265412 45 H 9.262047 9.535397 2.740321 10.627926 10.875482 46 H 7.296777 6.558420 2.673267 8.561087 7.928192 47 H 11.252782 11.158095 4.654791 12.618399 12.535917 48 H 9.717851 8.765480 4.630822 10.952255 10.099642 21 22 23 24 25 21 C 0.000000 22 C 6.887871 0.000000 23 C 4.793451 8.844289 0.000000 24 C 7.842984 2.537888 9.783415 0.000000 25 C 2.091291 7.716088 5.337639 8.015723 0.000000 26 C 8.968720 3.031564 11.090653 1.400533 9.219031 27 C 7.911804 3.763478 9.721615 1.400282 7.722724 28 C 9.999166 4.411653 12.189204 2.421700 10.038028 29 C 9.059593 4.946468 10.951968 2.422021 8.677977 30 C 10.041045 5.207920 12.127717 2.794160 9.793639 31 C 11.273040 6.619124 13.399416 4.229343 10.874220 32 H 4.832731 4.221099 4.846589 5.693980 5.970466 33 H 3.238944 3.841594 6.110550 4.617451 3.884541 34 H 2.644525 4.519279 5.146430 5.957372 4.136241 35 H 6.343443 4.880621 5.735278 4.918608 6.513568 36 H 6.019900 5.791765 4.337513 6.413357 6.495728 37 H 6.910566 4.656998 5.955650 5.393454 7.551921 38 H 3.704666 5.656280 5.087342 5.588755 3.184490 39 H 4.595885 7.261604 3.369154 7.389785 4.182876 40 H 4.722241 8.516203 2.161390 9.973709 6.026502 41 H 5.584101 9.420630 2.144255 9.811979 5.308981 42 H 1.080325 6.935624 4.875571 8.213617 3.150650 43 H 7.626892 1.079885 9.814541 2.942667 8.520676 44 H 3.135550 8.553172 5.900957 8.605785 1.080411 45 H 9.184445 2.744567 11.344304 2.162201 9.659526 46 H 7.221956 4.025507 8.807340 2.146585 6.913709 47 H 10.899340 5.074804 13.184723 3.404352 11.000610 48 H 9.326924 5.884759 11.093223 3.404991 8.707361 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788424 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453949 2.454140 1.435184 32 H 6.803821 6.149366 8.073736 7.527833 8.391053 33 H 5.757626 4.828295 6.832263 6.066901 6.965548 34 H 7.023570 6.362592 8.230833 7.672687 8.517457 35 H 6.212372 4.762389 7.163753 5.942952 7.048859 36 H 7.669795 6.423142 8.738876 7.661823 8.736569 37 H 6.492443 5.654751 7.606907 6.901374 7.786425 38 H 6.948264 5.177854 7.789942 6.254213 7.489516 39 H 8.782825 6.971205 9.663837 8.044079 9.336608 40 H 11.151023 10.207405 12.381738 11.535231 12.558771 41 H 11.193721 9.449264 12.122591 10.524528 11.819429 42 H 9.271017 8.448452 10.383648 9.653852 10.558227 43 H 2.929464 4.299314 4.257884 5.300013 5.282863 44 H 9.812851 8.162242 10.524569 8.998392 10.153306 45 H 1.084260 3.402124 2.131748 3.872913 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408197 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797741 0.000000 33 H 8.279934 3.311368 0.000000 34 H 9.881761 2.593477 1.778241 0.000000 35 H 8.298208 3.058454 4.283867 4.731152 0.000000 36 H 10.024275 2.492571 4.743945 4.530554 1.775879 37 H 9.105325 2.474347 4.898129 4.856636 1.774418 38 H 8.656531 4.034874 2.572733 3.479126 3.481580 39 H 10.487017 4.307059 4.508521 4.617239 3.520217 40 H 13.918203 4.511743 6.141409 4.678052 6.461740 41 H 12.964787 5.797353 6.571432 6.157479 5.546183 42 H 11.838459 4.756461 3.632027 2.540591 6.742340 43 H 6.622774 5.156424 4.671948 5.293524 5.938723 44 H 11.138716 6.907505 4.774814 5.187908 7.120425 45 H 4.583628 6.828173 6.012296 7.076468 6.644594 46 H 4.597345 5.589893 4.283260 5.827592 3.960901 47 H 2.675812 8.947562 7.746838 9.088861 8.163801 48 H 2.675813 8.060017 6.517639 8.175729 6.188302 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980107 4.815735 0.000000 39 H 3.152662 4.691557 2.393518 0.000000 40 H 4.970427 6.179296 6.022924 4.948348 0.000000 41 H 4.520290 6.286915 4.733637 2.493933 4.298068 42 H 6.245966 7.042939 4.522047 5.254017 4.318960 43 H 6.830342 5.623607 6.644768 8.319433 9.355957 44 H 7.183452 8.308057 3.708331 4.557460 6.825431 45 H 7.949651 6.655043 7.500206 9.294535 11.201782 46 H 5.631732 5.100403 4.219255 5.944352 9.440595 47 H 9.706772 8.492823 8.836215 10.724672 13.291493 48 H 7.932285 7.349137 6.309601 8.009347 11.863999 41 42 43 44 45 41 H 0.000000 42 H 6.041861 0.000000 43 H 10.463835 7.606680 0.000000 44 H 5.539561 4.166574 9.360747 0.000000 45 H 11.637225 9.364842 2.295292 10.335075 0.000000 46 H 8.426141 7.827865 4.765953 7.323145 4.294926 47 H 13.175605 11.237218 4.714657 11.497410 2.454829 48 H 10.460101 10.014759 6.315939 8.904562 4.956942 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478158 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627176 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240786673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819619695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000003637 -0.000002526 2 9 0.000000317 -0.000002269 -0.000000414 3 9 -0.000000571 0.000002038 0.000000382 4 8 -0.000000517 0.000002017 0.000000416 5 7 -0.000000259 -0.000000905 0.000003177 6 7 -0.000000057 -0.000000631 -0.000001377 7 7 0.000000300 0.000000383 0.000003823 8 7 -0.000000042 -0.000001157 0.000005381 9 7 -0.000000498 0.000001880 -0.000000558 10 6 -0.000000127 0.000000098 0.000000580 11 6 0.000000088 -0.000000251 -0.000001691 12 6 0.000000251 -0.000001308 0.000001125 13 6 -0.000000203 0.000000730 0.000000095 14 6 -0.000000267 0.000001010 -0.000003167 15 6 0.000000243 -0.000001119 -0.000001763 16 6 0.000000500 -0.000000497 0.000000137 17 6 -0.000000469 0.000002509 0.000000543 18 6 0.000000288 -0.000001354 -0.000001689 19 6 -0.000000370 -0.000000158 -0.000000261 20 6 -0.000000432 0.000002854 0.000000646 21 6 0.000000812 -0.000001520 0.000004416 22 6 0.000000627 -0.000003259 -0.000002159 23 6 0.000000101 0.000001528 0.000000665 24 6 0.000000114 -0.000000950 -0.000001598 25 6 0.000000232 0.000000627 0.000006101 26 6 0.000000349 -0.000001609 -0.000002174 27 6 -0.000000179 0.000000907 -0.000000929 28 6 -0.000000110 -0.000001111 -0.000001849 29 6 -0.000000064 0.000001470 -0.000000307 30 6 -0.000000043 0.000000698 -0.000001231 31 6 -0.000000235 0.000001380 -0.000000674 32 1 0.000000301 -0.000001487 -0.000002089 33 1 0.000000282 -0.000001456 0.000001587 34 1 0.000000415 -0.000002542 0.000001053 35 1 -0.000000467 0.000002162 -0.000002642 36 1 -0.000000390 0.000001721 -0.000003057 37 1 -0.000000211 0.000000682 -0.000004471 38 1 -0.000000141 0.000001852 0.000001919 39 1 -0.000000491 0.000003432 0.000000858 40 1 0.000000278 -0.000001183 -0.000000138 41 1 -0.000000751 0.000004244 0.000000970 42 1 0.000000433 -0.000002756 0.000003788 43 1 0.000000738 -0.000004356 -0.000002322 44 1 -0.000000177 0.000001627 0.000006538 45 1 0.000000479 -0.000003063 -0.000002502 46 1 -0.000000285 0.000001629 -0.000000468 47 1 0.000000276 -0.000001818 -0.000002114 48 1 -0.000000523 0.000002918 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006538 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000572 RMS 0.000000112 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 1.86D-11 DEPred=-5.89D-11 R=-3.17D-01 Trust test=-3.17D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.81775470D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53631 0.46369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84320 0.00000 0.00001 0.00000 0.00001 -2.84319 D6 -0.75745 0.00000 0.00001 0.00000 0.00001 -0.75744 D7 1.35574 -0.00000 0.00000 0.00000 0.00001 1.35575 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02794 D11 1.05842 -0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97339 -0.00000 -0.00000 -0.00000 -0.00001 1.97338 D14 -2.22344 -0.00000 -0.00000 -0.00000 -0.00000 -2.22345 D15 -0.16032 0.00000 -0.00000 -0.00000 -0.00000 -0.16032 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11910 0.00000 0.00000 -0.00000 0.00000 0.11910 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 -0.00000 0.00000 -0.00000 -2.98702 D33 -2.99199 -0.00000 -0.00000 0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 0.00000 -0.00000 -0.82030 D35 1.22536 -0.00000 -0.00000 0.00000 -0.00000 1.22535 D36 1.17485 0.00000 -0.00000 0.00000 -0.00000 1.17485 D37 -2.93665 0.00000 -0.00000 0.00000 -0.00000 -2.93665 D38 -0.89099 0.00000 -0.00000 0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07154 0.00000 -0.00000 -0.00000 -0.00001 -3.07155 D49 0.06360 0.00000 -0.00001 -0.00000 -0.00001 0.06359 D50 1.14877 -0.00000 -0.00001 -0.00000 -0.00001 1.14877 D51 -1.99926 -0.00000 -0.00001 -0.00000 -0.00001 -1.99928 D52 -0.96992 -0.00000 -0.00001 -0.00000 -0.00001 -0.96993 D53 2.16523 -0.00000 -0.00001 -0.00000 -0.00001 2.16521 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 -0.00001 0.00000 -0.00001 1.93001 D64 -1.22226 -0.00000 -0.00001 0.00000 -0.00001 -1.22226 D65 -2.17094 0.00000 -0.00001 0.00000 -0.00001 -2.17095 D66 0.95998 0.00000 -0.00001 0.00000 -0.00001 0.95997 D67 -0.10474 -0.00000 -0.00001 0.00000 -0.00001 -0.10474 D68 3.02618 -0.00000 -0.00001 0.00000 -0.00001 3.02618 D69 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13088 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13139 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12333 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D88 0.00410 -0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92621 -0.00000 -0.00004 0.00000 -0.00004 -2.92625 D90 0.21701 -0.00000 -0.00004 0.00000 -0.00003 0.21697 D91 0.23005 -0.00000 -0.00004 0.00000 -0.00004 0.23002 D92 -2.90991 -0.00000 -0.00004 0.00000 -0.00004 -2.90995 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.900088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701269 2.596200 2 9 0 -3.549680 -0.999930 1.766501 3 9 0 -6.991858 -0.956904 -1.399000 4 8 0 -0.814834 0.236509 -1.265623 5 7 0 -2.119235 2.019140 0.700670 6 7 0 1.555785 -1.052667 0.249857 7 7 0 -1.848965 2.725763 -0.421606 8 7 0 -3.658807 3.572161 0.623457 9 7 0 8.633200 0.990254 -1.670482 10 6 0 -1.514160 -0.222356 -0.134566 11 6 0 -0.878710 -1.580830 0.288851 12 6 0 -1.367229 0.817534 1.004044 13 6 0 -2.998766 -0.433030 -0.467692 14 6 0 -0.818963 -2.561860 -0.886506 15 6 0 0.489514 -1.408364 0.897829 16 6 0 -3.943041 -0.806153 0.487327 17 6 0 -3.470920 -0.247453 -1.767011 18 6 0 2.659045 -0.984251 1.074822 19 6 0 -5.286132 -0.988480 0.208140 20 6 0 -4.810076 -0.419767 -2.100276 21 6 0 -3.203833 2.529777 1.300496 22 6 0 2.417614 -1.300349 2.383224 23 6 0 -5.695392 -0.787377 -1.100664 24 6 0 3.954098 -0.573980 0.498420 25 6 0 -2.799300 3.644587 -0.422016 26 6 0 5.152291 -0.726655 1.207305 27 6 0 3.990535 -0.016945 -0.785781 28 6 0 6.357728 -0.323973 0.655548 29 6 0 5.190573 0.387239 -1.349111 30 6 0 6.379788 0.236094 -0.627252 31 6 0 7.625992 0.652892 -1.204320 32 1 0 -1.530187 -1.997606 1.061722 33 1 0 -0.313085 1.081634 1.107576 34 1 0 -1.735275 0.429401 1.952624 35 1 0 -0.160358 -2.178897 -1.666801 36 1 0 -1.815125 -2.714667 -1.308414 37 1 0 -0.436398 -3.527066 -0.546622 38 1 0 -1.012760 1.183305 -1.366095 39 1 0 -2.758126 0.033411 -2.532438 40 1 0 -5.983029 -1.274986 0.985267 41 1 0 -5.163979 -0.273273 -3.113405 42 1 0 -3.613187 2.120676 2.212728 43 1 0 3.102534 -1.307171 3.218084 44 1 0 -2.866919 4.390544 -1.200645 45 1 0 5.152801 -1.174336 2.194828 46 1 0 3.064250 0.097270 -1.336087 47 1 0 7.280735 -0.446977 1.210439 48 1 0 5.210230 0.820192 -2.342773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755389 4.676627 0.000000 4 O 4.599879 4.266373 6.292666 0.000000 5 N 5.073754 3.506701 6.083412 2.957286 0.000000 6 N 2.560114 5.326234 8.705751 3.094913 4.810925 7 N 5.960641 4.643386 6.400522 2.824566 1.353465 8 N 7.159262 4.714072 5.975951 4.773193 2.188177 9 N 9.348025 12.813909 15.748255 9.486695 11.058744 10 C 3.851064 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107246 6.372495 2.392319 3.829919 12 C 3.663074 2.940682 6.368650 2.407097 1.449622 13 C 5.014813 2.369916 4.133590 2.419615 2.855132 14 C 3.920860 4.115202 6.398685 2.823937 5.019502 15 C 1.745041 4.151686 7.839015 3.014540 4.311870 16 C 5.234253 1.352246 3.588348 3.734388 3.369579 17 C 6.251326 3.613604 3.610506 2.745979 3.613025 18 C 2.534341 6.247154 9.962954 4.363000 5.656174 19 C 6.542590 2.333214 2.343799 4.864677 4.395180 20 C 7.400046 4.108181 2.353821 4.133921 4.586305 21 C 5.942899 3.577094 5.813205 4.189434 1.340483 22 C 1.715558 6.006597 10.146987 5.111237 5.867964 23 C 7.497705 3.587464 1.341106 4.989529 4.889810 24 C 3.981609 7.622083 11.115790 5.148927 6.606856 25 C 7.097838 5.188855 6.301250 4.032961 2.089257 26 C 4.705625 8.724201 12.422809 6.530669 7.789169 27 C 4.968938 8.020925 11.039588 4.835913 6.609422 28 C 6.079611 9.992391 13.521583 7.446522 8.794949 29 C 6.287198 9.382074 12.256461 6.007878 7.765178 30 C 6.759433 10.288448 13.446924 7.222888 8.784989 31 C 8.190468 11.681321 14.707511 8.451312 10.023227 32 H 2.775270 2.360175 6.080137 3.304472 4.075731 33 H 3.334511 3.904183 7.419203 2.568668 2.075251 34 H 3.346100 2.317260 6.386461 3.352839 2.059632 35 H 4.387971 4.966391 6.945097 2.534457 5.202464 36 H 4.787569 3.924807 5.467769 3.116385 5.151488 37 H 3.827523 4.629199 7.092696 3.850282 5.928581 38 H 5.212929 4.584281 6.350683 0.972467 2.488860 39 H 6.458473 4.491685 4.493316 2.328616 3.847635 40 H 6.949000 2.570441 2.608380 5.836211 5.085388 41 H 8.352866 5.191096 2.597629 4.752814 5.391919 42 H 5.822988 3.152988 5.825075 4.845594 2.128032 43 H 2.452442 6.815676 11.105714 6.150800 6.683456 44 H 8.043885 6.190907 6.756453 4.633711 3.130110 45 H 4.439284 8.714761 12.667108 7.041155 8.081664 46 H 4.898203 7.387420 10.111406 3.882221 5.891560 47 H 6.780241 10.858769 14.518130 8.493307 9.731445 48 H 7.108247 9.845557 12.366880 6.148360 8.026274 6 7 8 9 10 6 N 0.000000 7 N 5.130275 0.000000 8 N 6.980013 2.254789 0.000000 9 N 7.612557 10.698012 12.768000 0.000000 10 C 3.203398 2.980922 4.424078 10.334330 0.000000 11 C 2.491434 4.471340 5.864658 10.046188 1.558374 12 C 3.551121 2.430203 3.603352 10.353333 1.548998 13 C 4.652178 3.361865 4.203310 11.780283 1.536037 14 C 3.034537 5.407032 6.926104 10.127957 2.553819 15 C 1.297429 4.929543 6.487640 8.869567 2.546991 16 C 5.509469 4.205442 4.389641 12.885847 2.574302 17 C 5.475755 3.644292 4.509888 12.167619 2.548415 18 C 1.379286 6.027077 7.802555 6.864830 4.411206 19 C 6.842346 5.099637 4.860054 14.184232 3.864217 20 C 6.815268 4.634702 4.967860 13.523851 3.842662 21 C 6.049109 2.199935 1.323611 12.300902 3.533927 22 C 2.314163 6.502335 7.985051 7.766138 4.791679 23 C 7.380641 5.253406 5.111345 14.449679 4.328429 24 C 2.458217 6.738717 8.669628 5.389338 5.515991 25 C 6.440682 1.321883 1.355364 11.802805 4.085029 26 C 3.736020 7.974342 9.821209 4.831787 6.818834 27 C 2.841350 6.461798 8.566216 4.832338 5.546885 28 C 4.873832 8.821053 10.747645 3.509328 7.912094 29 C 4.223945 7.475564 9.609697 3.509784 6.841065 30 C 5.069638 8.599600 10.652090 2.595178 7.922584 31 C 6.470779 9.730584 11.798712 1.159995 9.244069 32 H 3.327951 4.961058 5.978746 10.940141 2.140765 33 H 2.963713 2.720384 4.198923 9.368135 2.164691 34 H 3.990867 3.305023 3.917091 10.997578 2.197736 35 H 2.808401 5.334566 7.110492 9.347202 2.829943 36 H 4.068598 5.512336 6.830483 11.091665 2.771302 37 H 3.275030 6.411618 7.883656 10.194452 3.500353 38 H 3.769390 1.992605 4.082464 9.652692 1.934928 39 H 5.246957 3.539907 4.826350 11.463892 2.713422 40 H 7.577861 5.922480 5.387741 15.027257 4.725764 41 H 7.554748 5.218171 5.569294 13.929848 4.711396 42 H 6.375048 3.227743 2.152829 12.896944 3.924985 43 H 3.356721 7.350459 8.732451 7.730751 5.807835 44 H 7.161900 2.101101 2.150392 12.001477 4.923955 45 H 4.090995 8.430969 10.131282 5.633760 7.126058 46 H 2.472456 5.646674 7.817555 5.649995 4.744222 47 H 5.836491 9.802106 11.669259 3.492063 8.899981 48 H 4.856367 7.560047 9.748419 3.492509 7.154055 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837941 4.492072 17 C 3.567074 3.638469 1.394848 3.628312 4.912649 18 C 3.672787 4.411612 5.890162 4.293273 2.217671 19 C 4.447782 4.387819 2.448943 4.861006 5.831815 20 C 4.744642 4.798011 2.438514 4.689433 6.168599 21 C 4.829773 2.528394 3.456410 6.032856 5.414047 22 C 3.915460 4.551111 6.182001 4.770532 2.436316 23 C 5.075504 5.073316 2.792492 5.193671 6.529369 24 C 4.941022 5.523449 7.021079 5.352738 3.585954 25 C 5.612395 3.475155 4.082748 6.531269 6.171758 26 C 6.160044 6.702983 8.326557 6.588467 4.722499 27 C 5.225908 5.710119 7.008896 5.442243 4.126468 28 C 7.353924 7.816614 9.424306 7.674045 5.972482 29 C 6.587292 6.980491 8.277379 6.710120 5.511160 30 C 7.538319 7.938229 9.403747 7.727728 6.302813 31 C 8.919027 9.261858 10.705481 9.041732 7.719918 32 H 1.093368 2.820442 2.635095 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184175 2.624547 34 H 2.746429 1.088995 2.863237 4.224681 3.072402 35 H 2.167554 4.191485 3.541536 1.090542 2.755609 36 H 2.171109 4.245529 2.704383 1.092563 3.447506 37 H 2.163675 4.706013 4.018086 1.092474 2.726289 38 H 3.224478 2.424251 2.713648 3.780718 3.754854 39 H 3.754683 3.880225 2.130411 3.633852 4.938887 40 H 5.160679 5.067998 3.424297 5.641556 6.474507 41 H 5.625707 5.706010 3.422495 5.392205 7.024273 42 H 4.987966 2.864162 3.752809 6.272088 5.569132 43 H 4.950313 5.421727 7.181568 5.813780 3.495954 44 H 6.467525 4.458265 4.880724 7.254566 7.021151 45 H 6.338542 6.920716 8.607357 6.861619 4.845949 46 H 4.582944 5.062904 6.147803 4.727836 3.726470 47 H 8.289240 8.742361 10.415587 8.629891 6.866053 48 H 7.054470 7.379983 8.513172 7.064712 6.144357 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796716 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512279 4.146558 6.839054 4.231707 4.779653 22 C 6.655568 7.280651 1.367525 8.010990 8.550831 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900559 7.769794 1.475711 9.254077 9.142634 25 C 4.684457 4.172297 7.311648 5.295918 4.835158 26 C 9.124130 9.134329 2.510017 10.489403 10.501573 27 C 8.073740 7.529226 2.484027 9.380209 8.907351 28 C 10.313420 10.123091 3.780478 11.671385 11.503200 29 C 9.392528 8.694765 3.763651 10.680777 10.061237 30 C 10.435007 9.928208 4.269688 11.759727 11.305442 31 C 11.782742 11.147587 5.704848 13.092445 12.514357 32 H 2.751609 3.851131 4.310072 3.981716 4.821357 33 H 4.138240 4.472320 3.619738 5.461278 5.724286 34 H 2.923682 4.160082 4.698829 4.202642 5.157663 35 H 4.564360 3.834102 4.110074 5.586239 4.990222 36 H 3.375668 3.006512 5.356524 4.162638 3.855301 37 H 4.557298 4.631796 4.321661 5.525759 5.585536 38 H 3.997457 2.872342 4.913098 5.045451 4.186701 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647426 1.082440 3.409956 41 H 3.839261 2.163305 8.902046 3.399868 1.083115 42 H 3.413523 4.633206 7.090578 4.060046 5.146688 43 H 7.572857 8.317720 2.212359 8.918018 9.575063 44 H 5.568927 4.711327 8.037565 6.063923 5.265385 45 H 9.262044 9.535400 2.740322 10.627926 10.875487 46 H 7.296789 6.558427 2.673268 8.561096 7.928197 47 H 11.252779 11.158096 4.654791 12.618399 12.535920 48 H 9.717861 8.765485 4.630822 10.952263 10.099645 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793428 8.844292 0.000000 24 C 7.842998 2.537889 9.783418 0.000000 25 C 2.091290 7.716085 5.337623 8.015729 0.000000 26 C 8.968715 3.031562 11.090655 1.400533 9.219016 27 C 7.911844 3.763482 9.721620 1.400282 7.722759 28 C 9.999165 4.411652 12.189206 2.421700 10.038018 29 C 9.059632 4.946472 10.951972 2.422021 8.678012 30 C 10.041065 5.207922 12.127720 2.794160 9.793652 31 C 11.273062 6.619126 13.399418 4.229344 10.874234 32 H 4.832732 4.221098 4.846597 5.693979 5.970466 33 H 3.238945 3.841593 6.110545 4.617464 3.884540 34 H 2.644526 4.519286 5.146421 5.957386 4.136241 35 H 6.343438 4.880624 5.735281 4.918606 6.513561 36 H 6.019894 5.791767 4.337520 6.413355 6.495723 37 H 6.910564 4.657000 5.955659 5.393448 7.551917 38 H 3.704659 5.656271 5.087345 5.588752 3.184481 39 H 4.595855 7.261607 3.369155 7.389789 4.182843 40 H 4.722237 8.516204 2.161390 9.973712 6.026506 41 H 5.584065 9.420635 2.144255 9.811984 5.308946 42 H 1.080325 6.935636 4.875543 8.213637 3.150650 43 H 7.626898 1.079885 9.814544 2.942670 8.520674 44 H 3.135550 8.553168 5.900942 8.605789 1.080411 45 H 9.184422 2.744562 11.344307 2.162201 9.659493 46 H 7.222017 4.025513 8.807346 2.146585 6.913769 47 H 10.899328 5.074802 13.184724 3.404352 11.000587 48 H 9.326979 5.884764 11.093228 3.404991 8.707416 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803824 6.149362 8.073737 7.527829 8.391052 33 H 5.757620 4.828335 6.832262 6.066938 6.965566 34 H 7.023570 6.362624 8.230837 7.672718 8.517475 35 H 6.212385 4.762367 7.163763 5.942932 7.048855 36 H 7.669805 6.423125 8.738884 7.661807 8.736566 37 H 6.492458 5.654722 7.606916 6.901346 7.786416 38 H 6.948251 5.177869 7.789932 6.254227 7.489518 39 H 8.782828 6.971210 9.663839 8.044083 9.336610 40 H 11.151023 10.207411 12.381738 11.535237 12.558775 41 H 11.193726 9.449267 12.122595 10.524531 11.819432 42 H 9.271018 8.448495 10.383654 9.653895 10.558252 43 H 2.929460 4.299322 4.257882 5.300020 5.282867 44 H 9.812833 8.162276 10.524555 8.998426 10.153316 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279953 3.311368 0.000000 34 H 9.881780 2.593478 1.778241 0.000000 35 H 8.298203 3.058453 4.283871 4.731154 0.000000 36 H 10.024270 2.492571 4.743947 4.530553 1.775879 37 H 9.105315 2.474347 4.898131 4.856639 1.774418 38 H 8.656533 4.034875 2.572728 3.479123 3.481582 39 H 10.487019 4.307070 4.508514 4.617230 3.520232 40 H 13.918206 4.511743 6.141407 4.678047 6.461735 41 H 12.964789 5.797366 6.571425 6.157468 5.546196 42 H 11.838486 4.756464 3.632030 2.540594 6.742336 43 H 6.622778 5.156423 4.671946 5.293530 5.938726 44 H 11.138727 6.907504 4.774813 5.187907 7.120416 45 H 4.583628 6.828179 6.012273 7.076456 6.644620 46 H 4.597345 5.589887 4.283322 5.827639 3.960858 47 H 2.675813 8.947564 7.746827 9.088857 8.163818 48 H 2.675813 8.060012 6.517688 8.175769 6.188270 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980113 4.815737 0.000000 39 H 3.152684 4.691575 2.393515 0.000000 40 H 4.970420 6.179293 6.022929 4.948349 0.000000 41 H 4.520312 6.286936 4.733638 2.493934 4.298068 42 H 6.245959 7.042939 4.522041 5.253990 4.318951 43 H 6.830344 5.623610 6.644758 8.319435 9.355958 44 H 7.183447 8.308052 3.708323 4.557424 6.825437 45 H 7.949674 6.655076 7.500186 9.294539 11.201780 46 H 5.631701 5.100353 4.219287 5.944358 9.440605 47 H 9.706787 8.492841 8.836199 10.724674 13.291491 48 H 7.932259 7.349096 6.309624 8.009350 11.864007 41 42 43 44 45 41 H 0.000000 42 H 6.041824 0.000000 43 H 10.463839 7.606693 0.000000 44 H 5.539523 4.166573 9.360742 0.000000 45 H 11.637233 9.364826 2.295277 10.335039 0.000000 46 H 8.426144 7.827926 4.765963 7.323203 4.294926 47 H 13.175610 11.237213 4.714652 11.497383 2.454827 48 H 10.460102 10.014815 6.315947 8.904617 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241760862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820593742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1436 736. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3447 3026. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000003480 -0.000002311 2 9 0.000000386 -0.000002277 -0.000000414 3 9 -0.000000375 0.000002004 0.000000444 4 8 -0.000000306 0.000001636 0.000000567 5 7 0.000000186 -0.000000734 0.000003369 6 7 0.000000010 -0.000000364 -0.000001617 7 7 -0.000000046 0.000000490 0.000004139 8 7 0.000000179 -0.000000692 0.000005723 9 7 -0.000000414 0.000001905 -0.000000521 10 6 -0.000000006 0.000000113 0.000000198 11 6 -0.000000002 -0.000000327 -0.000001743 12 6 0.000000247 -0.000001299 0.000001503 13 6 -0.000000116 0.000000643 0.000000246 14 6 -0.000000275 0.000001150 -0.000003065 15 6 0.000000202 -0.000001264 -0.000001886 16 6 0.000000149 -0.000000560 -0.000000056 17 6 -0.000000411 0.000002385 0.000000590 18 6 0.000000241 -0.000001500 -0.000001777 19 6 -0.000000013 -0.000000157 0.000000011 20 6 -0.000000462 0.000002885 0.000000654 21 6 0.000000454 -0.000001815 0.000004154 22 6 0.000000529 -0.000003290 -0.000002168 23 6 -0.000000235 0.000001589 0.000000435 24 6 0.000000124 -0.000000815 -0.000001556 25 6 0.000000088 0.000000622 0.000005549 26 6 0.000000206 -0.000001764 -0.000002039 27 6 -0.000000186 0.000000860 -0.000000784 28 6 0.000000149 -0.000001163 -0.000001615 29 6 -0.000000443 0.000001643 -0.000000655 30 6 -0.000000254 0.000000561 -0.000000957 31 6 0.000000081 0.000001468 -0.000000946 32 1 0.000000196 -0.000001378 -0.000002182 33 1 0.000000268 -0.000001490 0.000001617 34 1 0.000000479 -0.000002556 0.000001087 35 1 -0.000000434 0.000002175 -0.000002724 36 1 -0.000000379 0.000001749 -0.000003051 37 1 -0.000000218 0.000000696 -0.000004435 38 1 -0.000000249 0.000001812 0.000001913 39 1 -0.000000565 0.000003372 0.000000801 40 1 0.000000206 -0.000001158 -0.000000181 41 1 -0.000000721 0.000004212 0.000000945 42 1 0.000000587 -0.000002829 0.000003749 43 1 0.000000703 -0.000004381 -0.000002312 44 1 -0.000000147 0.000001646 0.000006559 45 1 0.000000495 -0.000003090 -0.000002649 46 1 -0.000000283 0.000001681 -0.000000445 47 1 0.000000301 -0.000001866 -0.000002172 48 1 -0.000000494 0.000002957 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006559 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000047 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -1.09D-11 DEPred=-3.90D-11 R= 2.80D-01 Trust test= 2.80D-01 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.56664677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84319 -0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75744 0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35575 0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05842 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 0.00000 0.00000 0.00000 1.97339 D14 -2.22345 0.00000 0.00000 0.00000 0.00000 -2.22344 D15 -0.16032 -0.00000 0.00000 0.00000 0.00000 -0.16032 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02903 D19 0.11910 0.00000 0.00000 -0.00000 -0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12640 D24 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25051 0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98702 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 -0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22536 D36 1.17485 -0.00000 0.00000 0.00000 0.00000 1.17485 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89099 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 -0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 0.00001 0.00001 0.06360 D50 1.14877 0.00000 0.00000 0.00000 0.00000 1.14877 D51 -1.99928 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96993 -0.00000 0.00000 0.00001 0.00001 -0.96992 D53 2.16521 -0.00000 0.00000 0.00001 0.00001 2.16522 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93001 0.00000 0.00000 0.00001 0.00001 1.93002 D64 -1.22226 0.00000 0.00000 0.00001 0.00001 -1.22225 D65 -2.17095 0.00000 0.00000 0.00001 0.00001 -2.17093 D66 0.95997 0.00000 0.00000 0.00001 0.00001 0.95998 D67 -0.10474 0.00000 0.00000 0.00001 0.00001 -0.10473 D68 3.02618 0.00000 0.00000 0.00001 0.00001 3.02619 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01624 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12333 D87 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92625 0.00000 0.00000 0.00004 0.00004 -2.92621 D90 0.21697 0.00000 0.00000 0.00004 0.00004 0.21701 D91 0.23002 0.00000 0.00000 0.00005 0.00005 0.23006 D92 -2.90995 0.00000 0.00000 0.00005 0.00005 -2.90990 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.768067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701281 2.596201 2 9 0 -3.549679 -0.999903 1.766510 3 9 0 -6.991860 -0.956911 -1.398988 4 8 0 -0.814834 0.236493 -1.265633 5 7 0 -2.119222 2.019144 0.700654 6 7 0 1.555781 -1.052667 0.249859 7 7 0 -1.848957 2.725758 -0.421630 8 7 0 -3.658786 3.572174 0.623441 9 7 0 8.633191 0.990283 -1.670467 10 6 0 -1.514159 -0.222361 -0.134571 11 6 0 -0.878714 -1.580833 0.288855 12 6 0 -1.367220 0.817537 1.004032 13 6 0 -2.998766 -0.433033 -0.467691 14 6 0 -0.818970 -2.561872 -0.886496 15 6 0 0.489511 -1.408368 0.897831 16 6 0 -3.943041 -0.806141 0.487334 17 6 0 -3.470921 -0.247473 -1.767013 18 6 0 2.659041 -0.984256 1.074823 19 6 0 -5.286133 -0.988469 0.208151 20 6 0 -4.810078 -0.419789 -2.100274 21 6 0 -3.203813 2.529791 1.300483 22 6 0 2.417614 -1.300361 2.383224 23 6 0 -5.695394 -0.787383 -1.100655 24 6 0 3.954093 -0.573979 0.498423 25 6 0 -2.799287 3.644587 -0.422039 26 6 0 5.152293 -0.726704 1.207286 27 6 0 3.990521 -0.016886 -0.785754 28 6 0 6.357729 -0.324015 0.655532 29 6 0 5.190558 0.387306 -1.349081 30 6 0 6.379781 0.236111 -0.627243 31 6 0 7.625984 0.652916 -1.204308 32 1 0 -1.530192 -1.997602 1.061728 33 1 0 -0.313074 1.081633 1.107557 34 1 0 -1.735263 0.429411 1.952616 35 1 0 -0.160363 -2.178916 -1.666793 36 1 0 -1.815132 -2.714678 -1.308403 37 1 0 -0.436408 -3.527077 -0.546605 38 1 0 -1.012761 1.183288 -1.366114 39 1 0 -2.758128 0.033378 -2.532444 40 1 0 -5.983030 -1.274963 0.985283 41 1 0 -5.163982 -0.273308 -3.113404 42 1 0 -3.613162 2.120698 2.212721 43 1 0 3.102535 -1.307183 3.218083 44 1 0 -2.866906 4.390539 -1.200673 45 1 0 5.152808 -1.174432 2.194787 46 1 0 3.064231 0.097367 -1.336043 47 1 0 7.280742 -0.447058 1.210404 48 1 0 5.210209 0.820304 -2.342723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755386 4.676627 0.000000 4 O 4.599887 4.266373 6.292666 0.000000 5 N 5.073765 3.506694 6.083420 2.957288 0.000000 6 N 2.560114 5.326231 8.705747 3.094909 4.810913 7 N 5.960655 4.643378 6.400526 2.824569 1.353465 8 N 7.159272 4.714064 5.975970 4.773199 2.188177 9 N 9.348023 12.813898 15.748254 9.486690 11.058714 10 C 3.851070 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107249 6.372492 2.392318 3.829919 12 C 3.663085 2.940678 6.368654 2.407097 1.449622 13 C 5.014815 2.369915 4.133590 2.419615 2.855136 14 C 3.920854 4.115211 6.398682 2.823935 5.019502 15 C 1.745041 4.151686 7.839012 3.014542 4.311868 16 C 5.234255 1.352246 3.588348 3.734388 3.369578 17 C 6.251326 3.613604 3.610506 2.745980 3.613035 18 C 2.534341 6.247150 9.962951 4.363000 5.656166 19 C 6.542589 2.333214 2.343799 4.864677 4.395182 20 C 7.400045 4.108181 2.353821 4.133921 4.586316 21 C 5.942908 3.577086 5.813221 4.189438 1.340483 22 C 1.715558 6.006596 10.146984 5.111242 5.867967 23 C 7.497704 3.587464 1.341106 4.989530 4.889818 24 C 3.981608 7.622077 11.115787 5.148925 6.606841 25 C 7.097851 5.188846 6.301261 4.032965 2.089257 26 C 4.705625 8.724201 12.422806 6.530672 7.789178 27 C 4.968936 8.020910 11.039584 4.835900 6.609371 28 C 6.079611 9.992389 13.521581 7.446523 8.794949 29 C 6.287196 9.382057 12.256457 6.007865 7.765127 30 C 6.759431 10.288438 13.446921 7.222882 8.784962 31 C 8.190467 11.681311 14.707509 8.451307 10.023198 32 H 2.775269 2.360180 6.080130 3.304471 4.075731 33 H 3.334526 3.904180 7.419206 2.568667 2.075251 34 H 3.346107 2.317257 6.386467 3.352839 2.059632 35 H 4.387966 4.966398 6.945097 2.534455 5.202465 36 H 4.787564 3.924818 5.467766 3.116382 5.151490 37 H 3.827513 4.629208 7.092691 3.850281 5.928582 38 H 5.212941 4.584278 6.350682 0.972467 2.488863 39 H 6.458474 4.491684 4.493316 2.328617 3.847648 40 H 6.948999 2.570442 2.608379 5.836211 5.085387 41 H 8.352864 5.191095 2.597629 4.752814 5.391933 42 H 5.822992 3.152980 5.825094 4.845597 2.128032 43 H 2.452443 6.815675 11.105712 6.150806 6.683460 44 H 8.043898 6.190898 6.756463 4.633716 3.130111 45 H 4.439285 8.714767 12.667103 7.041163 8.081695 46 H 4.898199 7.387397 10.111401 3.882197 5.891480 47 H 6.780242 10.858771 14.518128 8.493312 9.731460 48 H 7.108244 9.845536 12.366876 6.148342 8.026202 6 7 8 9 10 6 N 0.000000 7 N 5.130266 0.000000 8 N 6.980001 2.254789 0.000000 9 N 7.612558 10.697986 12.767963 0.000000 10 C 3.203393 2.980922 4.424082 10.334321 0.000000 11 C 2.491434 4.471341 5.864659 10.046190 1.558373 12 C 3.551109 2.430203 3.603352 10.353309 1.548998 13 C 4.652174 3.361866 4.203317 11.780278 1.536037 14 C 3.034541 5.407032 6.926108 10.127969 2.553819 15 C 1.297430 4.929544 6.487638 8.869567 2.546990 16 C 5.509466 4.205439 4.389643 12.885840 2.574303 17 C 5.475751 3.644301 4.509907 12.167617 2.548415 18 C 1.379286 6.027074 7.802547 6.864830 4.411204 19 C 6.842343 5.099636 4.860060 14.184226 3.864217 20 C 6.815264 4.634711 4.967883 13.523851 3.842662 21 C 6.049095 2.199935 1.323611 12.300866 3.533929 22 C 2.314164 6.502343 7.985052 7.766136 4.791681 23 C 7.380637 5.253410 5.111362 14.449677 4.328429 24 C 2.458217 6.738705 8.669610 5.389337 5.515986 25 C 6.440672 1.321883 1.355364 11.802773 4.085031 26 C 3.736016 7.974356 9.821219 4.831787 6.818836 27 C 2.841355 6.461748 8.566159 4.832338 5.546870 28 C 4.873829 8.821059 10.747646 3.509328 7.912093 29 C 4.223948 7.475513 9.609636 3.509786 6.841050 30 C 5.069638 8.599578 10.652058 2.595179 7.922576 31 C 6.470779 9.730558 11.798676 1.159995 9.244061 32 H 3.327952 4.961057 5.978746 10.940143 2.140764 33 H 2.963697 2.720385 4.198922 9.368107 2.164691 34 H 3.990853 3.305023 3.917091 10.997552 2.197736 35 H 2.808405 5.334567 7.110497 9.347215 2.829943 36 H 4.068601 5.512336 6.830489 11.091676 2.771301 37 H 3.275038 6.411618 7.883659 10.194471 3.500352 38 H 3.769386 1.992608 4.082469 9.652682 1.934928 39 H 5.246953 3.539921 4.826373 11.463892 2.713422 40 H 7.577858 5.922477 5.387743 15.027251 4.725765 41 H 7.554743 5.218183 5.569323 13.929850 4.711396 42 H 6.375033 3.227743 2.152829 12.896905 3.924986 43 H 3.356721 7.350469 8.732454 7.730746 5.807838 44 H 7.161892 2.101102 2.150393 12.001446 4.923957 45 H 4.090987 8.431004 10.131317 5.633760 7.126065 46 H 2.472465 5.646592 7.817468 5.649997 4.744197 47 H 5.836487 9.802127 11.669276 3.492061 8.899984 48 H 4.856372 7.559972 9.748332 3.492511 7.154034 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526743 2.528208 0.000000 14 C 1.532140 3.910892 3.075527 0.000000 15 C 1.507526 2.900583 3.870918 2.495298 0.000000 16 C 3.166961 3.088392 1.393893 3.837945 4.492071 17 C 3.567069 3.638474 1.394848 3.628305 4.912646 18 C 3.672787 4.411604 5.890160 4.293274 2.217670 19 C 4.447781 4.387820 2.448943 4.861008 5.831813 20 C 4.744638 4.798016 2.438515 4.689427 6.168595 21 C 4.829774 2.528393 3.456416 6.032859 5.414044 22 C 3.915459 4.551113 6.182002 4.770529 2.436316 23 C 5.075501 5.073319 2.792492 5.193669 6.529366 24 C 4.941022 5.523435 7.021075 5.352742 3.585954 25 C 5.612396 3.475156 4.082752 6.531272 6.171759 26 C 6.160040 6.702987 8.326557 6.588455 4.722496 27 C 5.225913 5.710078 7.008886 5.442270 4.126470 28 C 7.353921 7.816613 9.424305 7.674038 5.972480 29 C 6.587296 6.980451 8.277369 6.710146 5.511162 30 C 7.538320 7.938207 9.403741 7.727737 6.302812 31 C 8.919028 9.261835 10.705476 9.041743 7.719918 32 H 1.093368 2.820443 2.635092 2.149376 2.110275 33 H 2.842349 1.091645 3.462450 4.184173 2.624544 34 H 2.746427 1.088995 2.863239 4.224681 3.072397 35 H 2.167554 4.191484 3.541537 1.090542 2.755608 36 H 2.171109 4.245530 2.704383 1.092563 3.447505 37 H 2.163675 4.706013 4.018085 1.092474 2.726288 38 H 3.224478 2.424254 2.713646 3.780715 3.754857 39 H 3.754677 3.880231 2.130411 3.633841 4.938884 40 H 5.160679 5.067998 3.424297 5.641561 6.474506 41 H 5.625701 5.706016 3.422495 5.392196 7.024268 42 H 4.987966 2.864161 3.752817 6.272090 5.569127 43 H 4.950313 5.421731 7.181569 5.813777 3.495955 44 H 6.467526 4.458265 4.880728 7.254569 7.021153 45 H 6.338533 6.920738 8.607359 6.861590 4.845943 46 H 4.582953 5.062840 6.147787 4.727884 3.726475 47 H 8.289235 8.742370 10.415588 8.629875 6.866049 48 H 7.054477 7.379929 8.513159 7.064751 6.144360 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630563 6.796714 0.000000 19 C 1.383865 2.783045 7.992305 0.000000 20 C 2.756217 1.390718 8.135577 2.424634 0.000000 21 C 3.512281 4.146574 6.839043 4.231714 4.779671 22 C 6.655568 7.280651 1.367524 8.010989 8.550830 23 C 2.364911 2.384075 8.635280 1.385967 1.384972 24 C 7.900554 7.769791 1.475711 9.254072 9.142631 25 C 4.684455 4.172311 7.311644 5.295919 4.835174 26 C 9.124129 9.134328 2.510016 10.489401 10.501571 27 C 8.073728 7.529221 2.484026 9.380199 8.907348 28 C 10.313419 10.123090 3.780478 11.671383 11.503198 29 C 9.392517 8.694760 3.763651 10.680768 10.061234 30 C 10.435000 9.928205 4.269687 11.759721 11.305440 31 C 11.782735 11.147585 5.704848 13.092439 12.514356 32 H 2.751608 3.851124 4.310072 3.981713 4.821349 33 H 4.138240 4.472323 3.619729 5.461279 5.724290 34 H 2.923684 4.160087 4.698818 4.202645 5.157669 35 H 4.564365 3.834099 4.110074 5.586243 4.990219 36 H 3.375675 3.006503 5.356524 4.162642 3.855293 37 H 4.557301 4.631788 4.321664 5.525760 5.585527 38 H 3.997454 2.872342 4.913100 5.045448 4.186701 39 H 3.350802 1.082976 6.587388 3.865986 2.145375 40 H 2.151581 3.865431 8.647423 1.082440 3.409955 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413527 4.633222 7.090564 4.060055 5.146708 43 H 7.572857 8.317721 2.212359 8.918016 9.575063 44 H 5.568925 4.711341 8.037562 6.063924 5.265401 45 H 9.262047 9.535399 2.740321 10.627926 10.875484 46 H 7.296772 6.558419 2.673267 8.561084 7.928193 47 H 11.252781 11.158096 4.654791 12.618399 12.535919 48 H 9.717846 8.765479 4.630822 10.952252 10.099642 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793442 8.844290 0.000000 24 C 7.842979 2.537888 9.783415 0.000000 25 C 2.091291 7.716091 5.337632 8.015716 0.000000 26 C 8.968721 3.031564 11.090653 1.400533 9.219030 27 C 7.911789 3.763478 9.721615 1.400282 7.722705 28 C 9.999164 4.411653 12.189204 2.421700 10.038023 29 C 9.059575 4.946467 10.951967 2.422021 8.677955 30 C 10.041035 5.207920 12.127717 2.794160 9.793626 31 C 11.273028 6.619124 13.399415 4.229343 10.874204 32 H 4.832732 4.221098 4.846591 5.693980 5.970466 33 H 3.238944 3.841598 6.110548 4.617446 3.884541 34 H 2.644525 4.519283 5.146426 5.957369 4.136241 35 H 6.343441 4.880621 5.735281 4.918611 6.513564 36 H 6.019899 5.791765 4.337518 6.413359 6.495726 37 H 6.910566 4.656995 5.955655 5.393457 7.551919 38 H 3.704662 5.656281 5.087344 5.588750 3.184485 39 H 4.595873 7.261608 3.369155 7.389787 4.182863 40 H 4.722240 8.516202 2.161390 9.973707 6.026504 41 H 5.584087 9.420634 2.144255 9.811982 5.308967 42 H 1.080325 6.935631 4.875560 8.213614 3.150650 43 H 7.626899 1.079885 9.814543 2.942667 8.520682 44 H 3.135550 8.553176 5.900951 8.605778 1.080411 45 H 9.184453 2.744568 11.344305 2.162201 9.659531 46 H 7.221934 4.025506 8.807339 2.146585 6.913683 47 H 10.899341 5.074805 13.184723 3.404352 11.000610 48 H 9.326900 5.884759 11.093222 3.404991 8.707332 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788424 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720271 2.453950 2.454141 1.435184 32 H 6.803820 6.149366 8.073735 7.527833 8.391053 33 H 5.757626 4.828281 6.832261 6.066888 6.965540 34 H 7.023571 6.362583 8.230832 7.672677 8.517451 35 H 6.212371 4.762398 7.163754 5.942961 7.048864 36 H 7.669794 6.423150 8.738877 7.661831 8.736574 37 H 6.492442 5.654762 7.606908 6.901385 7.786431 38 H 6.948262 5.177844 7.789938 6.254202 7.489509 39 H 8.782828 6.971206 9.663838 8.044080 9.336609 40 H 11.151022 10.207402 12.381735 11.535227 12.558769 41 H 11.193724 9.449266 12.122594 10.524531 11.819431 42 H 9.271020 8.448439 10.383648 9.653837 10.558219 43 H 2.929466 4.299313 4.257884 5.300011 5.282862 44 H 9.812849 8.162222 10.524563 8.998369 10.153291 45 H 1.084260 3.402124 2.131748 3.872913 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408197 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797741 0.000000 33 H 8.279925 3.311369 0.000000 34 H 9.881755 2.593478 1.778241 0.000000 35 H 8.298214 3.058453 4.283867 4.731153 0.000000 36 H 10.024280 2.492571 4.743945 4.530554 1.775879 37 H 9.105333 2.474347 4.898129 4.856638 1.774418 38 H 8.656523 4.034875 2.572731 3.479125 3.481580 39 H 10.487018 4.307062 4.508518 4.617235 3.520224 40 H 13.918200 4.511742 6.141408 4.678050 6.461741 41 H 12.964789 5.797357 6.571429 6.157474 5.546190 42 H 11.838450 4.756464 3.632028 2.540593 6.742339 43 H 6.622773 5.156423 4.671953 5.293529 5.938723 44 H 11.138698 6.907504 4.774814 5.187908 7.120420 45 H 4.583629 6.828171 6.012301 7.076474 6.644590 46 H 4.597345 5.589895 4.283240 5.827578 3.960917 47 H 2.675812 8.947561 7.746839 9.088862 8.163800 48 H 2.675813 8.060018 6.517621 8.175715 6.188315 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980109 4.815736 0.000000 39 H 3.152670 4.691564 2.393517 0.000000 40 H 4.970427 6.179297 6.022926 4.948348 0.000000 41 H 4.520300 6.286924 4.733638 2.493933 4.298068 42 H 6.245966 7.042940 4.522044 5.254006 4.318957 43 H 6.830341 5.623604 6.644770 8.319437 9.355956 44 H 7.183449 8.308054 3.708327 4.557445 6.825434 45 H 7.949647 6.655036 7.500207 9.294538 11.201781 46 H 5.631744 5.100419 4.219240 5.944353 9.440591 47 H 9.706771 8.492820 8.836213 10.724674 13.291491 48 H 7.932296 7.349153 6.309586 8.009347 11.863994 41 42 43 44 45 41 H 0.000000 42 H 6.041847 0.000000 43 H 10.463838 7.606689 0.000000 44 H 5.539546 4.166574 9.360752 0.000000 45 H 11.637228 9.364852 2.295295 10.335080 0.000000 46 H 8.426143 7.827846 4.765951 7.323117 4.294926 47 H 13.175608 11.237222 4.714658 11.497409 2.454829 48 H 10.460104 10.014738 6.315937 8.904530 4.956942 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478158 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627177 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9243599088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8822432010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2404 662. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000485 -0.000003577 -0.000002423 2 9 0.000000362 -0.000002275 -0.000000387 3 9 -0.000000451 0.000002029 0.000000420 4 8 -0.000000438 0.000001826 0.000000477 5 7 0.000000026 -0.000000912 0.000003174 6 7 -0.000000120 -0.000000557 -0.000001466 7 7 0.000000191 0.000000510 0.000003941 8 7 0.000000070 -0.000000986 0.000005497 9 7 -0.000000382 0.000001918 -0.000000585 10 6 -0.000000048 0.000000149 0.000000430 11 6 0.000000107 -0.000000332 -0.000001710 12 6 0.000000237 -0.000001326 0.000001305 13 6 -0.000000126 0.000000709 0.000000132 14 6 -0.000000257 0.000001067 -0.000003142 15 6 0.000000295 -0.000001135 -0.000001861 16 6 0.000000285 -0.000000537 0.000000071 17 6 -0.000000467 0.000002470 0.000000534 18 6 0.000000224 -0.000001405 -0.000001774 19 6 -0.000000213 -0.000000158 -0.000000153 20 6 -0.000000458 0.000002857 0.000000667 21 6 0.000000549 -0.000001519 0.000004321 22 6 0.000000591 -0.000003289 -0.000002099 23 6 -0.000000056 0.000001549 0.000000552 24 6 0.000000134 -0.000000894 -0.000001550 25 6 0.000000134 0.000000567 0.000005926 26 6 0.000000361 -0.000001683 -0.000002079 27 6 -0.000000180 0.000000917 -0.000000946 28 6 0.000000022 -0.000001026 -0.000001947 29 6 0.000000026 0.000001517 -0.000000358 30 6 -0.000000004 0.000000697 -0.000001207 31 6 -0.000000522 0.000001272 -0.000000581 32 1 0.000000231 -0.000001436 -0.000002119 33 1 0.000000281 -0.000001466 0.000001601 34 1 0.000000443 -0.000002552 0.000001057 35 1 -0.000000462 0.000002164 -0.000002665 36 1 -0.000000389 0.000001735 -0.000003057 37 1 -0.000000223 0.000000701 -0.000004453 38 1 -0.000000201 0.000001851 0.000001932 39 1 -0.000000522 0.000003421 0.000000825 40 1 0.000000249 -0.000001182 -0.000000165 41 1 -0.000000737 0.000004244 0.000000959 42 1 0.000000491 -0.000002810 0.000003784 43 1 0.000000737 -0.000004372 -0.000002314 44 1 -0.000000155 0.000001620 0.000006567 45 1 0.000000467 -0.000003043 -0.000002539 46 1 -0.000000306 0.000001610 -0.000000472 47 1 0.000000252 -0.000001806 -0.000002113 48 1 -0.000000532 0.000002879 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006567 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000079 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 3.64D-11 DEPred=-1.77D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.24565928D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11332 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00000 0.00002 0.00002 -2.84318 D6 -0.75744 0.00000 0.00000 0.00002 0.00002 -0.75742 D7 1.35575 -0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02795 D11 1.05842 -0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 0.00000 0.00000 -0.00001 -0.00001 3.12154 D13 1.97339 -0.00000 0.00000 -0.00001 -0.00001 1.97337 D14 -2.22344 -0.00000 0.00000 -0.00001 -0.00001 -2.22345 D15 -0.16032 0.00000 0.00000 -0.00001 -0.00001 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00001 0.00001 -3.02902 D19 0.11910 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12640 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01437 -0.00000 0.00000 -0.00001 -0.00001 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92118 D31 1.25051 0.00000 0.00000 -0.00001 -0.00001 1.25051 D32 -2.98702 -0.00000 0.00000 -0.00001 -0.00001 -2.98702 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99199 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00001 -0.82030 D35 1.22536 -0.00000 0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 -0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89099 -0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00001 -0.00001 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00001 -0.00001 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00001 -0.00001 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00001 -0.00001 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07155 0.00000 0.00000 -0.00001 -0.00001 -3.07155 D49 0.06360 0.00000 0.00000 -0.00002 -0.00002 0.06358 D50 1.14877 -0.00000 0.00000 -0.00001 -0.00001 1.14876 D51 -1.99927 -0.00000 0.00000 -0.00002 -0.00002 -1.99929 D52 -0.96992 -0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16522 -0.00000 0.00000 -0.00002 -0.00002 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93002 -0.00000 0.00000 -0.00001 -0.00001 1.93000 D64 -1.22225 -0.00000 0.00000 -0.00001 -0.00001 -1.22227 D65 -2.17093 -0.00000 0.00000 -0.00001 -0.00001 -2.17095 D66 0.95998 -0.00000 0.00000 -0.00001 -0.00001 0.95997 D67 -0.10473 -0.00000 0.00000 -0.00001 -0.00001 -0.10474 D68 3.02619 -0.00000 0.00000 -0.00002 -0.00002 3.02617 D69 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13088 -0.00000 0.00000 -0.00001 -0.00001 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12333 -0.00000 0.00000 -0.00001 -0.00001 -3.12334 D87 3.13044 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00410 -0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92621 -0.00000 0.00000 -0.00008 -0.00008 -2.92628 D90 0.21701 -0.00000 0.00000 -0.00007 -0.00007 0.21694 D91 0.23006 -0.00000 0.00000 -0.00008 -0.00008 0.22998 D92 -2.90990 -0.00000 0.00000 -0.00008 -0.00008 -2.90998 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00001 -0.00001 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00001 0.00001 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.337743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701273 2.596199 2 9 0 -3.549679 -0.999958 1.766496 3 9 0 -6.991858 -0.956886 -1.399003 4 8 0 -0.814834 0.236516 -1.265616 5 7 0 -2.119240 2.019136 0.700677 6 7 0 1.555787 -1.052668 0.249857 7 7 0 -1.848961 2.725764 -0.421594 8 7 0 -3.658818 3.572150 0.623452 9 7 0 8.633200 0.990249 -1.670492 10 6 0 -1.514160 -0.222356 -0.134562 11 6 0 -0.878708 -1.580830 0.288851 12 6 0 -1.367235 0.817531 1.004051 13 6 0 -2.998765 -0.433029 -0.467690 14 6 0 -0.818961 -2.561857 -0.886510 15 6 0 0.489516 -1.408365 0.897829 16 6 0 -3.943040 -0.806164 0.487324 17 6 0 -3.470920 -0.247433 -1.767007 18 6 0 2.659047 -0.984252 1.074822 19 6 0 -5.286132 -0.988487 0.208136 20 6 0 -4.810077 -0.419741 -2.100273 21 6 0 -3.203846 2.529767 1.300493 22 6 0 2.417617 -1.300353 2.383224 23 6 0 -5.695392 -0.787366 -1.100665 24 6 0 3.954101 -0.573982 0.498419 25 6 0 -2.799300 3.644585 -0.422010 26 6 0 5.152290 -0.726621 1.207318 27 6 0 3.990541 -0.016984 -0.785799 28 6 0 6.357726 -0.323940 0.655560 29 6 0 5.190580 0.387199 -1.349130 30 6 0 6.379791 0.236090 -0.627257 31 6 0 7.625994 0.652888 -1.204327 32 1 0 -1.530183 -1.997610 1.061721 33 1 0 -0.313091 1.081631 1.107589 34 1 0 -1.735285 0.429394 1.952628 35 1 0 -0.160358 -2.178890 -1.666804 36 1 0 -1.815123 -2.714665 -1.308416 37 1 0 -0.436394 -3.527064 -0.546630 38 1 0 -1.012754 1.183314 -1.366080 39 1 0 -2.758127 0.033443 -2.532430 40 1 0 -5.983027 -1.275004 0.985260 41 1 0 -5.163981 -0.273232 -3.113399 42 1 0 -3.613209 2.120662 2.212720 43 1 0 3.102536 -1.307177 3.218084 44 1 0 -2.866913 4.390544 -1.200638 45 1 0 5.152797 -1.174270 2.194855 46 1 0 3.064260 0.097204 -1.336116 47 1 0 7.280730 -0.446915 1.210462 48 1 0 5.210239 0.820123 -2.342804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599878 4.266374 6.292665 0.000000 5 N 5.073756 3.506715 6.083401 2.957282 0.000000 6 N 2.560113 5.326233 8.705755 3.094915 4.810930 7 N 5.960638 4.643402 6.400519 2.824562 1.353465 8 N 7.159267 4.714088 5.975923 4.773184 2.188177 9 N 9.348026 12.813912 15.748254 9.486695 11.058753 10 C 3.851064 2.891716 5.669526 1.406735 2.467394 11 C 2.834480 3.107239 6.372500 2.392319 3.829919 12 C 3.663076 2.940688 6.368643 2.407097 1.449622 13 C 5.014815 2.369916 4.133589 2.419614 2.855129 14 C 3.920861 4.115190 6.398691 2.823939 5.019501 15 C 1.745041 4.151683 7.839020 3.014540 4.311872 16 C 5.234254 1.352246 3.588348 3.734388 3.369582 17 C 6.251330 3.613605 3.610506 2.745978 3.613009 18 C 2.534341 6.247155 9.962958 4.363000 5.656178 19 C 6.542593 2.333214 2.343800 4.864677 4.395179 20 C 7.400052 4.108181 2.353821 4.133920 4.586289 21 C 5.942907 3.577110 5.813181 4.189427 1.340483 22 C 1.715558 6.006597 10.146991 5.111236 5.867967 23 C 7.497710 3.587463 1.341107 4.989528 4.889800 24 C 3.981609 7.622085 11.115792 5.148928 6.606863 25 C 7.097838 5.188873 6.301238 4.032953 2.089256 26 C 4.705625 8.724199 12.422812 6.530666 7.789160 27 C 4.968940 8.020933 11.039590 4.835919 6.609450 28 C 6.079611 9.992390 13.521585 7.446519 8.794942 29 C 6.287200 9.382081 12.256461 6.007884 7.765204 30 C 6.759435 10.288451 13.446925 7.222889 8.784998 31 C 8.190470 11.681325 14.707511 8.451313 10.023236 32 H 2.775269 2.360166 6.080145 3.304473 4.075732 33 H 3.334509 3.904186 7.419197 2.568671 2.075251 34 H 3.346107 2.317264 6.386452 3.352839 2.059632 35 H 4.387972 4.966380 6.945100 2.534458 5.202462 36 H 4.787569 3.924791 5.467776 3.116388 5.151486 37 H 3.827525 4.629185 7.092705 3.850284 5.928581 38 H 5.212923 4.584287 6.350687 0.972467 2.488854 39 H 6.458477 4.491685 4.493316 2.328614 3.847614 40 H 6.949002 2.570440 2.608381 5.836211 5.085390 41 H 8.352872 5.191096 2.597628 4.752813 5.391899 42 H 5.823001 3.153002 5.825042 4.845589 2.128033 43 H 2.452442 6.815677 11.105719 6.150800 6.683460 44 H 8.043882 6.190925 6.756443 4.633703 3.130110 45 H 4.439283 8.714756 12.667112 7.041150 8.081642 46 H 4.898206 7.387432 10.111408 3.882234 5.891606 47 H 6.780241 10.858765 14.518132 8.493303 9.731430 48 H 7.108249 9.845568 12.366879 6.148369 8.026312 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980016 2.254789 0.000000 9 N 7.612557 10.698012 12.768011 0.000000 10 C 3.203400 2.980922 4.424073 10.334332 0.000000 11 C 2.491434 4.471340 5.864655 10.046187 1.558374 12 C 3.551128 2.430202 3.603351 10.353343 1.548997 13 C 4.652180 3.361867 4.203299 11.780283 1.536037 14 C 3.034537 5.407031 6.926097 10.127953 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546991 16 C 5.509469 4.205451 4.389641 12.885848 2.574302 17 C 5.475759 3.644281 4.509857 12.167617 2.548415 18 C 1.379286 6.027074 7.802561 6.864831 4.411208 19 C 6.842347 5.099644 4.860046 14.184232 3.864217 20 C 6.815272 4.634692 4.967823 13.523849 3.842662 21 C 6.049115 2.199935 1.323611 12.300916 3.533922 22 C 2.314163 6.502331 7.985058 7.766141 4.791679 23 C 7.380644 5.253404 5.111320 14.449677 4.328429 24 C 2.458217 6.738714 8.669636 5.389338 5.515993 25 C 6.440681 1.321883 1.355364 11.802807 4.085027 26 C 3.736023 7.974323 9.821199 4.831788 6.818832 27 C 2.841347 6.461818 8.566246 4.832337 5.546893 28 C 4.873834 8.821036 10.747638 3.509329 7.912092 29 C 4.223943 7.475583 9.609726 3.509783 6.841072 30 C 5.069639 8.599600 10.652100 2.595178 7.922587 31 C 6.470779 9.730584 11.798723 1.159994 9.244072 32 H 3.327950 4.961059 5.978745 10.940139 2.140766 33 H 2.963721 2.720381 4.198924 9.368149 2.164691 34 H 3.990877 3.305022 3.917091 10.997593 2.197735 35 H 2.808402 5.334563 7.110482 9.347198 2.829942 36 H 4.068598 5.512337 6.830473 11.091661 2.771302 37 H 3.275028 6.411617 7.883650 10.194445 3.500353 38 H 3.769386 1.992599 4.082454 9.652687 1.934929 39 H 5.246962 3.539888 4.826312 11.463889 2.713422 40 H 7.577861 5.922490 5.387741 15.027258 4.725764 41 H 7.554754 5.218156 5.569249 13.929845 4.711396 42 H 6.375059 3.227744 2.152828 12.896965 3.924981 43 H 3.356721 7.350456 8.732460 7.730756 5.807836 44 H 7.161897 2.101101 2.150392 12.001474 4.923952 45 H 4.091001 8.430937 10.131258 5.633760 7.126054 46 H 2.472450 5.646717 7.817604 5.649994 4.744236 47 H 5.836494 9.802079 11.669241 3.492065 8.899977 48 H 4.856363 7.560081 9.748462 3.492508 7.154065 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528204 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900589 3.870921 2.495300 0.000000 16 C 3.166958 3.088392 1.393893 3.837935 4.492072 17 C 3.567081 3.638462 1.394848 3.628323 4.912654 18 C 3.672788 4.411618 5.890164 4.293274 2.217671 19 C 4.447782 4.387817 2.448943 4.861004 5.831816 20 C 4.744649 4.798003 2.438514 4.689444 6.168604 21 C 4.829772 2.528394 3.456399 6.032852 5.414051 22 C 3.915460 4.551115 6.182003 4.770533 2.436317 23 C 5.075508 5.073310 2.792491 5.193676 6.529373 24 C 4.941022 5.523457 7.021081 5.352737 3.585954 25 C 5.612393 3.475154 4.082745 6.531265 6.171757 26 C 6.160048 6.702978 8.326557 6.588478 4.722501 27 C 5.225905 5.710144 7.008901 5.442227 4.126466 28 C 7.353926 7.816612 9.424305 7.674053 5.972484 29 C 6.587289 6.980514 8.277384 6.710106 5.511159 30 C 7.538319 7.938239 9.403749 7.727726 6.302813 31 C 8.919027 9.261868 10.705483 9.041729 7.719918 32 H 1.093368 2.820442 2.635099 2.149376 2.110274 33 H 2.842351 1.091645 3.462448 4.184178 2.624549 34 H 2.746431 1.088995 2.863232 4.224682 3.072410 35 H 2.167554 4.191486 3.541534 1.090542 2.755610 36 H 2.171109 4.245529 2.704383 1.092563 3.447506 37 H 2.163676 4.706015 4.018088 1.092474 2.726289 38 H 3.224477 2.424248 2.713652 3.780721 3.754849 39 H 3.754692 3.880216 2.130411 3.633868 4.938893 40 H 5.160677 5.067997 3.424296 5.641550 6.474507 41 H 5.625716 5.706001 3.422494 5.392221 7.024280 42 H 4.987967 2.864163 3.752796 6.272084 5.569140 43 H 4.950313 5.421732 7.181570 5.813781 3.495955 44 H 6.467522 4.458264 4.880722 7.254562 7.021148 45 H 6.338549 6.920701 8.607355 6.861640 4.845954 46 H 4.582937 5.062943 6.147811 4.727807 3.726467 47 H 8.289244 8.742352 10.415585 8.629905 6.866055 48 H 7.054464 7.380014 8.513178 7.064690 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796720 0.000000 19 C 1.383866 2.783046 7.992311 0.000000 20 C 2.756218 1.390718 8.135583 2.424634 0.000000 21 C 3.512277 4.146532 6.839063 4.231699 4.779622 22 C 6.655570 7.280655 1.367525 8.010993 8.550835 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900560 7.769796 1.475712 9.254079 9.142636 25 C 4.684463 4.172276 7.311647 5.295921 4.835135 26 C 9.124129 9.134330 2.510017 10.489403 10.501575 27 C 8.073745 7.529229 2.484028 9.380213 8.907353 28 C 10.313420 10.123092 3.780479 11.671386 11.503200 29 C 9.392533 8.694766 3.763652 10.680780 10.061237 30 C 10.435009 9.928209 4.269688 11.759729 11.305442 31 C 11.782744 11.147587 5.704849 13.092447 12.514356 32 H 2.751609 3.851141 4.310071 3.981720 4.821367 33 H 4.138240 4.472315 3.619745 5.461277 5.724280 34 H 2.923679 4.160073 4.698840 4.202636 5.157653 35 H 4.564354 3.834109 4.110075 5.586235 4.990229 36 H 3.375661 3.006527 5.356524 4.162634 3.855315 37 H 4.557293 4.631809 4.321661 5.525758 5.585550 38 H 3.997462 2.872344 4.913091 5.045457 4.186703 39 H 3.350802 1.082976 6.587393 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839261 2.163306 8.902051 3.399868 1.083115 42 H 3.413516 4.633179 7.090593 4.060029 5.146654 43 H 7.572859 8.317724 2.212360 8.918021 9.575067 44 H 5.568935 4.711308 8.037561 6.063929 5.265365 45 H 9.262042 9.535402 2.740323 10.627926 10.875491 46 H 7.296797 6.558431 2.673269 8.561103 7.928199 47 H 11.252777 11.158096 4.654791 12.618398 12.535921 48 H 9.717868 8.765486 4.630823 10.952268 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887886 0.000000 23 C 4.793405 8.844295 0.000000 24 C 7.843009 2.537890 9.783420 0.000000 25 C 2.091290 7.716085 5.337613 8.015729 0.000000 26 C 8.968709 3.031560 11.090657 1.400533 9.218998 27 C 7.911875 3.763486 9.721622 1.400282 7.722782 28 C 9.999163 4.411651 12.189207 2.421700 10.038002 29 C 9.059663 4.946475 10.951973 2.422021 8.678035 30 C 10.041079 5.207924 12.127721 2.794161 9.793654 31 C 11.273076 6.619128 13.399418 4.229344 10.874236 32 H 4.832733 4.221097 4.846605 5.693979 5.970467 33 H 3.238947 3.841596 6.110540 4.617474 3.884538 34 H 2.644526 4.519296 5.146412 5.957399 4.136241 35 H 6.343432 4.880626 5.735282 4.918606 6.513554 36 H 6.019886 5.791768 4.337526 6.413355 6.495719 37 H 6.910561 4.657001 5.955667 5.393445 7.551913 38 H 3.704651 5.656264 5.087349 5.588747 3.184473 39 H 4.595825 7.261610 3.369155 7.389790 4.182812 40 H 4.722235 8.516206 2.161390 9.973713 6.026515 41 H 5.584029 9.420641 2.144255 9.811987 5.308915 42 H 1.080325 6.935653 4.875513 8.213654 3.150649 43 H 7.626910 1.079885 9.814548 2.942672 8.520675 44 H 3.135550 8.553165 5.900935 8.605785 1.080411 45 H 9.184403 2.744557 11.344310 2.162202 9.659461 46 H 7.222065 4.025519 8.807349 2.146585 6.913814 47 H 10.899315 5.074799 13.184724 3.404352 11.000560 48 H 9.327022 5.884768 11.093229 3.404991 8.707453 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803826 6.149358 8.073738 7.527826 8.391052 33 H 5.757613 4.828367 6.832259 6.066968 6.965580 34 H 7.023571 6.362651 8.230841 7.672744 8.517490 35 H 6.212398 4.762349 7.163772 5.942917 7.048853 36 H 7.669816 6.423111 8.738892 7.661794 8.736564 37 H 6.492472 5.654698 7.606926 6.901325 7.786411 38 H 6.948236 5.177876 7.789918 6.254233 7.489513 39 H 8.782830 6.971211 9.663839 8.044083 9.336610 40 H 11.151023 10.207415 12.381737 11.535241 12.558777 41 H 11.193730 9.449268 12.122597 10.524531 11.819432 42 H 9.271020 8.448530 10.383660 9.653930 10.558273 43 H 2.929456 4.299329 4.257881 5.300026 5.282870 44 H 9.812810 8.162296 10.524534 8.998445 10.153314 45 H 1.084260 3.402124 2.131747 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146044 3.393305 47 H 2.146742 3.872369 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279967 3.311366 0.000000 34 H 9.881795 2.593479 1.778241 0.000000 35 H 8.298200 3.058453 4.283875 4.731156 0.000000 36 H 10.024268 2.492571 4.743948 4.530551 1.775879 37 H 9.105309 2.474347 4.898133 4.856641 1.774418 38 H 8.656528 4.034876 2.572724 3.479120 3.481584 39 H 10.487017 4.307081 4.508507 4.617221 3.520245 40 H 13.918208 4.511743 6.141406 4.678043 6.461728 41 H 12.964788 5.797379 6.571418 6.157456 5.546208 42 H 11.838507 4.756465 3.632035 2.540597 6.742332 43 H 6.622782 5.156422 4.671949 5.293541 5.938728 44 H 11.138725 6.907505 4.774811 5.187907 7.120408 45 H 4.583628 6.828185 6.012252 7.076447 6.644644 46 H 4.597344 5.589881 4.283374 5.827678 3.960823 47 H 2.675814 8.947567 7.746816 9.088854 8.163834 48 H 2.675812 8.060007 6.517728 8.175801 6.188244 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815739 0.000000 39 H 3.152707 4.691594 2.393512 0.000000 40 H 4.970412 6.179288 6.022934 4.948349 0.000000 41 H 4.520333 6.286956 4.733639 2.493935 4.298068 42 H 6.245950 7.042938 4.522035 5.253960 4.318940 43 H 6.830344 5.623610 6.644751 8.319438 9.355961 44 H 7.183444 8.308048 3.708315 4.557393 6.825448 45 H 7.949695 6.655106 7.500166 9.294542 11.201779 46 H 5.631674 5.100312 4.219309 5.944360 9.440611 47 H 9.706801 8.492860 8.836181 10.724674 13.291489 48 H 7.932238 7.349064 6.309639 8.009349 11.864012 41 42 43 44 45 41 H 0.000000 42 H 6.041784 0.000000 43 H 10.463844 7.606713 0.000000 44 H 5.539492 4.166573 9.360740 0.000000 45 H 11.637240 9.364815 2.295263 10.335003 0.000000 46 H 8.426144 7.827976 4.765972 7.323246 4.294927 47 H 13.175613 11.237210 4.714647 11.497351 2.454826 48 H 10.460100 10.014861 6.315956 8.904653 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242335483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821168258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 490 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-15 for 1630 980. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 -0.000003353 -0.000002136 2 9 0.000000455 -0.000002287 -0.000000440 3 9 -0.000000201 0.000001984 0.000000508 4 8 -0.000000074 0.000001375 0.000000730 5 7 0.000000667 -0.000000694 0.000003369 6 7 0.000000102 -0.000000123 -0.000001844 7 7 -0.000000304 0.000000685 0.000004488 8 7 0.000000376 -0.000000270 0.000005970 9 7 -0.000000053 0.000002028 -0.000000632 10 6 0.000000052 0.000000157 -0.000000143 11 6 -0.000000052 -0.000000435 -0.000001770 12 6 0.000000240 -0.000001292 0.000001856 13 6 -0.000000064 0.000000571 0.000000383 14 6 -0.000000275 0.000001272 -0.000002970 15 6 0.000000112 -0.000001409 -0.000001957 16 6 -0.000000186 -0.000000635 -0.000000200 17 6 -0.000000353 0.000002288 0.000000648 18 6 0.000000210 -0.000001664 -0.000001869 19 6 0.000000353 -0.000000174 0.000000277 20 6 -0.000000522 0.000002925 0.000000671 21 6 0.000000073 -0.000002008 0.000003983 22 6 0.000000428 -0.000003273 -0.000002175 23 6 -0.000000534 0.000001635 0.000000185 24 6 0.000000034 -0.000000683 -0.000001538 25 6 -0.000000065 0.000000510 0.000005068 26 6 0.000000220 -0.000001868 -0.000001850 27 6 -0.000000153 0.000000819 -0.000000757 28 6 0.000000438 -0.000000980 -0.000001780 29 6 -0.000000399 0.000001706 -0.000000784 30 6 -0.000000066 0.000000567 -0.000000899 31 6 -0.000000630 0.000001200 -0.000000712 32 1 0.000000103 -0.000001277 -0.000002267 33 1 0.000000259 -0.000001517 0.000001640 34 1 0.000000535 -0.000002584 0.000001123 35 1 -0.000000403 0.000002187 -0.000002803 36 1 -0.000000363 0.000001776 -0.000003042 37 1 -0.000000226 0.000000713 -0.000004402 38 1 -0.000000333 0.000001775 0.000001897 39 1 -0.000000655 0.000003340 0.000000750 40 1 0.000000133 -0.000001155 -0.000000227 41 1 -0.000000693 0.000004211 0.000000928 42 1 0.000000704 -0.000002928 0.000003733 43 1 0.000000679 -0.000004396 -0.000002299 44 1 -0.000000118 0.000001655 0.000006587 45 1 0.000000484 -0.000003072 -0.000002724 46 1 -0.000000300 0.000001662 -0.000000444 47 1 0.000000229 -0.000001860 -0.000002182 48 1 -0.000000517 0.000002895 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006587 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000099 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -7.50D-11 DEPred=-5.34D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.09389139D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987528D-03 Quartic linear search produced a step of -0.11566. Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11332 -0.00000 -0.00000 0.00000 0.00000 2.11332 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92095 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 -0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 0.00000 0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75742 -0.00000 -0.00000 -0.00000 -0.00000 -0.75743 D7 1.35576 0.00000 -0.00000 0.00000 -0.00000 1.35576 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 -0.00000 0.00000 -1.02795 D11 1.05841 0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12153 D13 1.97337 -0.00000 0.00000 -0.00000 -0.00000 1.97337 D14 -2.22345 0.00000 0.00000 -0.00000 -0.00000 -2.22346 D15 -0.16033 -0.00000 0.00000 -0.00001 -0.00000 -0.16033 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 -0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 0.00000 0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20380 -0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07155 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06358 -0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14876 0.00000 0.00000 -0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99928 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16520 0.00000 0.00000 0.00000 0.00001 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93001 D64 -1.22227 0.00000 0.00000 0.00000 0.00000 -1.22226 D65 -2.17095 -0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95997 0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10474 0.00000 0.00000 0.00000 0.00000 -0.10474 D68 3.02617 0.00000 0.00000 0.00000 0.00000 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00410 D89 -2.92628 0.00000 0.00001 -0.00001 0.00000 -2.92628 D90 0.21694 0.00000 0.00001 -0.00001 0.00000 0.21694 D91 0.22998 0.00000 0.00001 -0.00001 0.00000 0.22998 D92 -2.90998 0.00000 0.00001 -0.00001 0.00000 -2.90998 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 -0.00000 0.00000 0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.183965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701272 2.596201 2 9 0 -3.549683 -0.999953 1.766495 3 9 0 -6.991854 -0.956900 -1.399013 4 8 0 -0.814832 0.236516 -1.265613 5 7 0 -2.119239 2.019140 0.700681 6 7 0 1.555785 -1.052663 0.249859 7 7 0 -1.848957 2.725770 -0.421589 8 7 0 -3.658814 3.572158 0.623458 9 7 0 8.633199 0.990244 -1.670497 10 6 0 -1.514161 -0.222354 -0.134560 11 6 0 -0.878710 -1.580828 0.288854 12 6 0 -1.367236 0.817533 1.004054 13 6 0 -2.998765 -0.433029 -0.467691 14 6 0 -0.818963 -2.561855 -0.886506 15 6 0 0.489515 -1.408362 0.897831 16 6 0 -3.943041 -0.806164 0.487322 17 6 0 -3.470917 -0.247439 -1.767010 18 6 0 2.659046 -0.984250 1.074822 19 6 0 -5.286132 -0.988491 0.208131 20 6 0 -4.810072 -0.419752 -2.100279 21 6 0 -3.203846 2.529771 1.300496 22 6 0 2.417617 -1.300353 2.383224 23 6 0 -5.695390 -0.787374 -1.100672 24 6 0 3.954099 -0.573981 0.498418 25 6 0 -2.799294 3.644593 -0.422004 26 6 0 5.152289 -0.726623 1.207315 27 6 0 3.990538 -0.016979 -0.785798 28 6 0 6.357726 -0.323944 0.655555 29 6 0 5.190576 0.387202 -1.349131 30 6 0 6.379789 0.236089 -0.627260 31 6 0 7.625992 0.652885 -1.204331 32 1 0 -1.530185 -1.997606 1.061724 33 1 0 -0.313092 1.081631 1.107593 34 1 0 -1.735288 0.429396 1.952631 35 1 0 -0.160359 -2.178889 -1.666801 36 1 0 -1.815125 -2.714663 -1.308412 37 1 0 -0.436396 -3.527061 -0.546624 38 1 0 -1.012754 1.183313 -1.366080 39 1 0 -2.758123 0.033434 -2.532432 40 1 0 -5.983029 -1.275007 0.985254 41 1 0 -5.163974 -0.273247 -3.113406 42 1 0 -3.613210 2.120664 2.212720 43 1 0 3.102537 -1.307180 3.218083 44 1 0 -2.866905 4.390554 -1.200630 45 1 0 5.152798 -1.174275 2.194851 46 1 0 3.064256 0.097212 -1.336113 47 1 0 7.280730 -0.446923 1.210455 48 1 0 5.210235 0.820129 -2.342804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447624 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599877 4.266373 6.292666 0.000000 5 N 5.073757 3.506715 6.083413 2.957285 0.000000 6 N 2.560113 5.326234 8.705750 3.094910 4.810927 7 N 5.960638 4.643403 6.400532 2.824567 1.353465 8 N 7.159268 4.714090 5.975945 4.773188 2.188177 9 N 9.348026 12.813914 15.748250 9.486692 11.058753 10 C 3.851064 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107239 6.372497 2.392318 3.829919 12 C 3.663077 2.940688 6.368648 2.407098 1.449622 13 C 5.014816 2.369915 4.133590 2.419614 2.855135 14 C 3.920859 4.115189 6.398682 2.823937 5.019502 15 C 1.745041 4.151685 7.839017 3.014537 4.311871 16 C 5.234257 1.352246 3.588348 3.734388 3.369588 17 C 6.251330 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247157 9.962956 4.362996 5.656177 19 C 6.542595 2.333214 2.343800 4.864677 4.395186 20 C 7.400051 4.108181 2.353821 4.133920 4.586301 21 C 5.942908 3.577109 5.813195 4.189429 1.340483 22 C 1.715558 6.006602 10.146991 5.111233 5.867968 23 C 7.497711 3.587463 1.341106 4.989529 4.889811 24 C 3.981609 7.622087 11.115789 5.148924 6.606861 25 C 7.097838 5.188874 6.301258 4.032958 2.089257 26 C 4.705625 8.724202 12.422809 6.530662 7.789160 27 C 4.968940 8.020933 11.039585 4.835915 6.609446 28 C 6.079612 9.992393 13.521582 7.446516 8.794942 29 C 6.287200 9.382082 12.256456 6.007879 7.765201 30 C 6.759435 10.288453 13.446920 7.222885 8.784996 31 C 8.190469 11.681326 14.707506 8.451309 10.023235 32 H 2.775270 2.360166 6.080142 3.304471 4.075731 33 H 3.334508 3.904186 7.419202 2.568671 2.075251 34 H 3.346109 2.317265 6.386457 3.352840 2.059632 35 H 4.387971 4.966379 6.945091 2.534456 5.202464 36 H 4.787568 3.924790 5.467766 3.116388 5.151488 37 H 3.827522 4.629185 7.092696 3.850282 5.928582 38 H 5.212923 4.584287 6.350689 0.972467 2.488858 39 H 6.458476 4.491685 4.493316 2.328616 3.847625 40 H 6.949006 2.570441 2.608380 5.836211 5.085397 41 H 8.352871 5.191095 2.597628 4.752813 5.391912 42 H 5.823002 3.152999 5.825054 4.845589 2.128032 43 H 2.452442 6.815683 11.105720 6.150798 6.683462 44 H 8.043882 6.190928 6.756466 4.633709 3.130111 45 H 4.439283 8.714761 12.667111 7.041147 8.081644 46 H 4.898206 7.387431 10.111403 3.882229 5.891600 47 H 6.780241 10.858769 14.518129 8.493299 9.731431 48 H 7.108249 9.845567 12.366873 6.148364 8.026307 6 7 8 9 10 6 N 0.000000 7 N 5.130270 0.000000 8 N 6.980014 2.254789 0.000000 9 N 7.612557 10.698010 12.768010 0.000000 10 C 3.203398 2.980925 4.424076 10.334331 0.000000 11 C 2.491434 4.471341 5.864657 10.046187 1.558373 12 C 3.551126 2.430203 3.603352 10.353345 1.548998 13 C 4.652177 3.361874 4.203307 11.780282 1.536037 14 C 3.034536 5.407035 6.926100 10.127952 2.553819 15 C 1.297429 4.929540 6.487641 8.869566 2.546990 16 C 5.509469 4.205457 4.389649 12.885848 2.574302 17 C 5.475754 3.644295 4.509874 12.167613 2.548415 18 C 1.379286 6.027072 7.802560 6.864831 4.411207 19 C 6.842346 5.099652 4.860060 14.184231 3.864217 20 C 6.815267 4.634707 4.967844 13.523844 3.842662 21 C 6.049113 2.199935 1.323611 12.300917 3.533923 22 C 2.314163 6.502331 7.985058 7.766141 4.791680 23 C 7.380640 5.253416 5.111339 14.449674 4.328429 24 C 2.458217 6.738711 8.669633 5.389338 5.515992 25 C 6.440678 1.321883 1.355364 11.802805 4.085030 26 C 3.736023 7.974321 9.821198 4.831787 6.818832 27 C 2.841346 6.461814 8.566242 4.832338 5.546891 28 C 4.873834 8.821034 10.747637 3.509328 7.912092 29 C 4.223942 7.475578 9.609722 3.509784 6.841070 30 C 5.069638 8.599597 10.652098 2.595178 7.922585 31 C 6.470778 9.730581 11.798720 1.159995 9.244071 32 H 3.327951 4.961060 5.978747 10.940140 2.140765 33 H 2.963718 2.720381 4.198924 9.368151 2.164691 34 H 3.990876 3.305023 3.917092 10.997596 2.197736 35 H 2.808402 5.334567 7.110486 9.347196 2.829942 36 H 4.068598 5.512342 6.830478 11.091660 2.771302 37 H 3.275029 6.411620 7.883653 10.194444 3.500352 38 H 3.769382 1.992605 4.082459 9.652686 1.934929 39 H 5.246956 3.539903 4.826329 11.463884 2.713422 40 H 7.577860 5.922497 5.387753 15.027258 4.725764 41 H 7.554747 5.218173 5.569273 13.929838 4.711396 42 H 6.375056 3.227743 2.152829 12.896967 3.924980 43 H 3.356721 7.350456 8.732462 7.730756 5.807836 44 H 7.161894 2.101102 2.150392 12.001469 4.923956 45 H 4.091001 8.430936 10.131259 5.633759 7.126054 46 H 2.472449 5.646710 7.817597 5.649995 4.744233 47 H 5.836494 9.802078 11.669241 3.492063 8.899978 48 H 4.856362 7.560075 9.748456 3.492509 7.154062 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166958 3.088394 1.393893 3.837932 4.492072 17 C 3.567077 3.638466 1.394848 3.628316 4.912651 18 C 3.672788 4.411618 5.890163 4.293273 2.217671 19 C 4.447780 4.387820 2.448943 4.860999 5.831816 20 C 4.744646 4.798008 2.438514 4.689436 6.168601 21 C 4.829772 2.528394 3.456404 6.032852 5.414050 22 C 3.915460 4.551117 6.182003 4.770531 2.436317 23 C 5.075506 5.073314 2.792492 5.193669 6.529371 24 C 4.941022 5.523458 7.021079 5.352736 3.585954 25 C 5.612395 3.475155 4.082754 6.531269 6.171757 26 C 6.160048 6.702980 8.326556 6.588476 4.722501 27 C 5.225904 5.710143 7.008898 5.442227 4.126466 28 C 7.353926 7.816614 9.424304 7.674051 5.972484 29 C 6.587289 6.980513 8.277381 6.710106 5.511159 30 C 7.538319 7.938240 9.403747 7.727724 6.302813 31 C 8.919026 9.261869 10.705480 9.041727 7.719918 32 H 1.093368 2.820440 2.635098 2.149375 2.110274 33 H 2.842349 1.091645 3.462449 4.184176 2.624546 34 H 2.746430 1.088995 2.863234 4.224681 3.072410 35 H 2.167554 4.191487 3.541531 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447505 37 H 2.163675 4.706014 4.018085 1.092474 2.726288 38 H 3.224476 2.424250 2.713652 3.780719 3.754848 39 H 3.754689 3.880221 2.130412 3.633861 4.938889 40 H 5.160676 5.068000 3.424296 5.641546 6.474508 41 H 5.625711 5.706006 3.422495 5.392211 7.024275 42 H 4.987965 2.864162 3.752798 6.272081 5.569139 43 H 4.950313 5.421734 7.181571 5.813779 3.495954 44 H 6.467525 4.458264 4.880732 7.254567 7.021148 45 H 6.338549 6.920704 8.607355 6.861637 4.845954 46 H 4.582937 5.062940 6.147807 4.727808 3.726466 47 H 8.289243 8.742355 10.415584 8.629902 6.866055 48 H 7.054464 7.380013 8.513174 7.064690 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796716 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512282 4.146542 6.839063 4.231707 4.779635 22 C 6.655572 7.280653 1.367525 8.010995 8.550833 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900561 7.769792 1.475712 9.254078 9.142632 25 C 4.684471 4.172293 7.311645 5.295932 4.835156 26 C 9.124130 9.134326 2.510017 10.489403 10.501571 27 C 8.073743 7.529224 2.484027 9.380210 8.907347 28 C 10.313421 10.123088 3.780479 11.671386 11.503196 29 C 9.392532 8.694761 3.763652 10.680778 10.061231 30 C 10.435008 9.928204 4.269688 11.759727 11.305437 31 C 11.782743 11.147582 5.704849 13.092445 12.514350 32 H 2.751608 3.851138 4.310072 3.981717 4.821364 33 H 4.138241 4.472318 3.619744 5.461279 5.724284 34 H 2.923682 4.160077 4.698842 4.202640 5.157657 35 H 4.564351 3.834102 4.110074 5.586230 4.990221 36 H 3.375657 3.006519 5.356523 4.162627 3.855306 37 H 4.557290 4.631802 4.321659 5.525753 5.585541 38 H 3.997462 2.872345 4.913089 5.045457 4.186705 39 H 3.350802 1.082976 6.587388 3.865986 2.145375 40 H 2.151581 3.865431 8.647429 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413519 4.633186 7.090592 4.060036 5.146664 43 H 7.572863 8.317723 2.212360 8.918024 9.575066 44 H 5.568944 4.711327 8.037558 6.063942 5.265388 45 H 9.262044 9.535399 2.740324 10.627927 10.875488 46 H 7.296795 6.558426 2.673268 8.561099 7.928193 47 H 11.252778 11.158092 4.654791 12.618398 12.535917 48 H 9.717865 8.765480 4.630822 10.952264 10.099638 21 22 23 24 25 21 C 0.000000 22 C 6.887888 0.000000 23 C 4.793418 8.844295 0.000000 24 C 7.843008 2.537890 9.783418 0.000000 25 C 2.091291 7.716085 5.337630 8.015726 0.000000 26 C 8.968711 3.031560 11.090655 1.400533 9.218996 27 C 7.911872 3.763486 9.721618 1.400282 7.722777 28 C 9.999165 4.411652 12.189204 2.421700 10.037999 29 C 9.059660 4.946475 10.951969 2.422021 8.678029 30 C 10.041079 5.207924 12.127718 2.794161 9.793650 31 C 11.273076 6.619128 13.399414 4.229344 10.874233 32 H 4.832732 4.221098 4.846602 5.693979 5.970469 33 H 3.238947 3.841596 6.110544 4.617474 3.884539 34 H 2.644526 4.519299 5.146416 5.957400 4.136242 35 H 6.343433 4.880624 5.735275 4.918605 6.513558 36 H 6.019887 5.791766 4.337517 6.413354 6.495725 37 H 6.910561 4.656998 5.955659 5.393445 7.551917 38 H 3.704654 5.656264 5.087350 5.588744 3.184478 39 H 4.595836 7.261608 3.369155 7.389786 4.182830 40 H 4.722242 8.516209 2.161390 9.973714 6.026525 41 H 5.584044 9.420638 2.144255 9.811981 5.308938 42 H 1.080325 6.935655 4.875524 8.213654 3.150650 43 H 7.626913 1.079885 9.814549 2.942672 8.520675 44 H 3.135550 8.553164 5.900955 8.605781 1.080411 45 H 9.184407 2.744557 11.344309 2.162202 9.659461 46 H 7.222060 4.025518 8.807345 2.146585 6.913807 47 H 10.899319 5.074800 13.184723 3.404352 11.000559 48 H 9.327018 5.884768 11.093223 3.404991 8.707446 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149359 8.073739 7.527826 8.391052 33 H 5.757614 4.828365 6.832261 6.066967 6.965580 34 H 7.023574 6.362651 8.230844 7.672744 8.517492 35 H 6.212395 4.762349 7.163770 5.942916 7.048851 36 H 7.669814 6.423111 8.738890 7.661793 8.736562 37 H 6.492469 5.654699 7.606923 6.901325 7.786409 38 H 6.948235 5.177872 7.789917 6.254229 7.489511 39 H 8.782825 6.971205 9.663834 8.044077 9.336604 40 H 11.151025 10.207414 12.381739 11.535239 12.558777 41 H 11.193724 9.449261 12.122591 10.524522 11.819425 42 H 9.271022 8.448528 10.383662 9.653928 10.558273 43 H 2.929457 4.299329 4.257882 5.300027 5.282871 44 H 9.812806 8.162289 10.524530 8.998437 10.153308 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279968 3.311363 0.000000 34 H 9.881797 2.593476 1.778241 0.000000 35 H 8.298198 3.058453 4.283875 4.731156 0.000000 36 H 10.024265 2.492571 4.743947 4.530550 1.775879 37 H 9.105307 2.474347 4.898131 4.856640 1.774418 38 H 8.656526 4.034875 2.572727 3.479122 3.481582 39 H 10.487011 4.307077 4.508512 4.617225 3.520237 40 H 13.918207 4.511742 6.141408 4.678046 6.461724 41 H 12.964780 5.797374 6.571422 6.157461 5.546197 42 H 11.838508 4.756462 3.632034 2.540596 6.742330 43 H 6.622782 5.156422 4.671949 5.293545 5.938726 44 H 11.138719 6.907507 4.774811 5.187908 7.120414 45 H 4.583627 6.828186 6.012254 7.076451 6.644640 46 H 4.597344 5.589882 4.283370 5.827675 3.960825 47 H 2.675813 8.947568 7.746818 9.088858 8.163830 48 H 2.675813 8.060007 6.517727 8.175801 6.188244 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815737 0.000000 39 H 3.152699 4.691586 2.393515 0.000000 40 H 4.970406 6.179284 6.022935 4.948349 0.000000 41 H 4.520321 6.286945 4.733640 2.493934 4.298068 42 H 6.245948 7.042935 4.522036 5.253968 4.318946 43 H 6.830342 5.623606 6.644752 8.319436 9.355965 44 H 7.183451 8.308052 3.708321 4.557414 6.825460 45 H 7.949692 6.655102 7.500165 9.294538 11.201782 46 H 5.631675 5.100315 4.219303 5.944354 9.440609 47 H 9.706798 8.492857 8.836180 10.724669 13.291492 48 H 7.932238 7.349065 6.309634 8.009342 11.864009 41 42 43 44 45 41 H 0.000000 42 H 6.041797 0.000000 43 H 10.463842 7.606716 0.000000 44 H 5.539520 4.166574 9.360739 0.000000 45 H 11.637235 9.364819 2.295264 10.335001 0.000000 46 H 8.426137 7.827971 4.765972 7.323237 4.294927 47 H 13.175606 11.237213 4.714648 11.497348 2.454826 48 H 10.460091 10.014857 6.315956 8.904643 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238474049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817307038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1331 231. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000567 -0.000003533 -0.000002319 2 9 0.000000410 -0.000002297 -0.000000401 3 9 -0.000000347 0.000002062 0.000000490 4 8 -0.000000297 0.000001795 0.000000670 5 7 0.000000119 -0.000000922 0.000003108 6 7 0.000000092 -0.000000482 -0.000001633 7 7 0.000000081 0.000000559 0.000004200 8 7 0.000000136 -0.000000776 0.000005682 9 7 -0.000000306 0.000001989 -0.000000603 10 6 -0.000000046 0.000000118 0.000000114 11 6 0.000000002 -0.000000371 -0.000001723 12 6 0.000000246 -0.000001269 0.000001521 13 6 -0.000000170 0.000000698 0.000000187 14 6 -0.000000259 0.000001135 -0.000003089 15 6 0.000000163 -0.000001256 -0.000001841 16 6 0.000000087 -0.000000542 -0.000000084 17 6 -0.000000338 0.000002385 0.000000691 18 6 0.000000184 -0.000001580 -0.000001816 19 6 0.000000111 -0.000000170 0.000000103 20 6 -0.000000492 0.000002912 0.000000664 21 6 0.000000559 -0.000001631 0.000004333 22 6 0.000000508 -0.000003140 -0.000002101 23 6 -0.000000315 0.000001544 0.000000338 24 6 0.000000080 -0.000000788 -0.000001573 25 6 0.000000010 0.000000487 0.000005509 26 6 0.000000344 -0.000001822 -0.000002017 27 6 -0.000000170 0.000000947 -0.000000870 28 6 0.000000159 -0.000001029 -0.000001782 29 6 -0.000000263 0.000001560 -0.000000532 30 6 -0.000000088 0.000000654 -0.000001088 31 6 -0.000000381 0.000001252 -0.000000675 32 1 0.000000210 -0.000001371 -0.000002177 33 1 0.000000295 -0.000001476 0.000001628 34 1 0.000000482 -0.000002578 0.000001060 35 1 -0.000000437 0.000002167 -0.000002714 36 1 -0.000000355 0.000001749 -0.000003041 37 1 -0.000000219 0.000000691 -0.000004438 38 1 -0.000000260 0.000001775 0.000001898 39 1 -0.000000599 0.000003400 0.000000794 40 1 0.000000179 -0.000001176 -0.000000197 41 1 -0.000000732 0.000004260 0.000000940 42 1 0.000000567 -0.000002833 0.000003753 43 1 0.000000703 -0.000004346 -0.000002325 44 1 -0.000000159 0.000001614 0.000006572 45 1 0.000000474 -0.000003042 -0.000002609 46 1 -0.000000283 0.000001595 -0.000000463 47 1 0.000000256 -0.000001793 -0.000002129 48 1 -0.000000507 0.000002877 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000073 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 1.50D-11 DEPred=-9.18D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.31569359D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 -0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00001 0.00001 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84317 D6 -0.75743 0.00000 0.00000 0.00000 0.00000 -0.75742 D7 1.35576 -0.00000 0.00000 -0.00000 -0.00000 1.35576 D8 3.03744 -0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00001 0.00001 1.05841 D12 3.12153 0.00000 0.00000 0.00001 0.00001 3.12154 D13 1.97337 0.00000 0.00000 0.00000 0.00000 1.97337 D14 -2.22346 0.00000 0.00000 0.00000 0.00000 -2.22346 D15 -0.16033 0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11911 0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00001 -0.00001 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25051 0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 -0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99199 -0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 -0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17485 D37 -2.93665 0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 -0.00001 -0.00001 -3.07156 D49 0.06358 -0.00000 0.00000 -0.00002 -0.00002 0.06357 D50 1.14876 -0.00000 0.00000 -0.00001 -0.00001 1.14875 D51 -1.99928 -0.00000 0.00000 -0.00002 -0.00002 -1.99930 D52 -0.96993 -0.00000 0.00000 -0.00001 -0.00001 -0.96995 D53 2.16520 -0.00000 0.00000 -0.00002 -0.00002 2.16518 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93001 -0.00000 0.00000 -0.00001 -0.00001 1.92999 D64 -1.22226 -0.00000 0.00000 -0.00001 -0.00001 -1.22227 D65 -2.17095 -0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95997 0.00000 0.00000 -0.00001 -0.00001 0.95996 D67 -0.10474 -0.00000 0.00000 -0.00001 -0.00001 -0.10475 D68 3.02617 0.00000 0.00000 -0.00001 -0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00001 -0.00001 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00001 -0.00001 3.13086 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D74 0.01625 0.00000 0.00000 0.00001 0.00001 0.01625 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92628 -0.00000 0.00000 -0.00005 -0.00005 -2.92633 D90 0.21694 -0.00000 0.00000 -0.00004 -0.00004 0.21690 D91 0.22998 -0.00000 0.00000 -0.00005 -0.00005 0.22993 D92 -2.90998 -0.00000 0.00000 -0.00004 -0.00004 -2.91003 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.170512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701268 2.596196 2 9 0 -3.549670 -0.999994 1.766485 3 9 0 -6.991862 -0.956854 -1.398998 4 8 0 -0.814830 0.236521 -1.265613 5 7 0 -2.119244 2.019128 0.700687 6 7 0 1.555791 -1.052673 0.249853 7 7 0 -1.848970 2.725759 -0.421584 8 7 0 -3.658832 3.572133 0.623463 9 7 0 8.633205 0.990239 -1.670496 10 6 0 -1.514158 -0.222358 -0.134563 11 6 0 -0.878705 -1.580833 0.288843 12 6 0 -1.367236 0.817524 1.004056 13 6 0 -2.998763 -0.433028 -0.467692 14 6 0 -0.818956 -2.561854 -0.886522 15 6 0 0.489518 -1.408368 0.897823 16 6 0 -3.943035 -0.806178 0.487319 17 6 0 -3.470923 -0.247406 -1.767004 18 6 0 2.659049 -0.984252 1.074820 19 6 0 -5.286129 -0.988492 0.208132 20 6 0 -4.810081 -0.419704 -2.100267 21 6 0 -3.203853 2.529753 1.300504 22 6 0 2.417615 -1.300346 2.383223 23 6 0 -5.695394 -0.787344 -1.100663 24 6 0 3.954103 -0.573984 0.498418 25 6 0 -2.799315 3.644573 -0.422000 26 6 0 5.152285 -0.726570 1.207341 27 6 0 3.990553 -0.017042 -0.785824 28 6 0 6.357723 -0.323892 0.655581 29 6 0 5.190592 0.387138 -1.349156 30 6 0 6.379795 0.236082 -0.627260 31 6 0 7.625999 0.652878 -1.204330 32 1 0 -1.530180 -1.997617 1.061711 33 1 0 -0.313093 1.081626 1.107597 34 1 0 -1.735286 0.429381 1.952631 35 1 0 -0.160351 -2.178883 -1.666814 36 1 0 -1.815118 -2.714658 -1.308431 37 1 0 -0.436390 -3.527062 -0.546646 38 1 0 -1.012751 1.183319 -1.366072 39 1 0 -2.758132 0.033481 -2.532424 40 1 0 -5.983022 -1.275021 0.985254 41 1 0 -5.163990 -0.273173 -3.113389 42 1 0 -3.613213 2.120645 2.212730 43 1 0 3.102531 -1.307168 3.218086 44 1 0 -2.866933 4.390532 -1.200628 45 1 0 5.152788 -1.174173 2.194898 46 1 0 3.064277 0.097106 -1.336159 47 1 0 7.280720 -0.446825 1.210503 48 1 0 5.210257 0.820019 -2.342849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599872 4.266373 6.292667 0.000000 5 N 5.073743 3.506728 6.083383 2.957282 0.000000 6 N 2.560113 5.326226 8.705761 3.094916 4.810935 7 N 5.960627 4.643411 6.400494 2.824559 1.353465 8 N 7.159255 4.714102 5.975882 4.773181 2.188177 9 N 9.348028 12.813910 15.748257 9.486696 11.058765 10 C 3.851057 2.891714 5.669526 1.406735 2.467393 11 C 2.834480 3.107226 6.372507 2.392319 3.829918 12 C 3.663064 2.940695 6.368635 2.407097 1.449622 13 C 5.014810 2.369915 4.133589 2.419615 2.855124 14 C 3.920866 4.115173 6.398705 2.823938 5.019499 15 C 1.745041 4.151672 7.839025 3.014539 4.311872 16 C 5.234246 1.352245 3.588348 3.734388 3.369584 17 C 6.251331 3.613604 3.610506 2.745980 3.612992 18 C 2.534341 6.247146 9.962962 4.362998 5.656178 19 C 6.542587 2.333214 2.343800 4.864678 4.395173 20 C 7.400054 4.108181 2.353821 4.133922 4.586267 21 C 5.942893 3.577127 5.813153 4.189427 1.340483 22 C 1.715558 6.006585 10.146992 5.111230 5.867958 23 C 7.497709 3.587463 1.341107 4.989530 4.889785 24 C 3.981610 7.622079 11.115797 5.148927 6.606867 25 C 7.097826 5.188883 6.301199 4.032949 2.089256 26 C 4.705625 8.724186 12.422816 6.530660 7.789140 27 C 4.968942 8.020937 11.039595 4.835928 6.609487 28 C 6.079612 9.992380 13.521589 7.446514 8.794928 29 C 6.287202 9.382085 12.256467 6.007891 7.765240 30 C 6.759436 10.288449 13.446929 7.222890 8.785008 31 C 8.190471 11.681322 14.707515 8.451314 10.023247 32 H 2.775269 2.360148 6.080152 3.304472 4.075731 33 H 3.334497 3.904191 7.419190 2.568670 2.075251 34 H 3.346094 2.317272 6.386443 3.352839 2.059632 35 H 4.387976 4.966367 6.945115 2.534459 5.202462 36 H 4.787574 3.924775 5.467793 3.116387 5.151483 37 H 3.827535 4.629164 7.092721 3.850284 5.928580 38 H 5.212913 4.584292 6.350684 0.972467 2.488854 39 H 6.458481 4.491684 4.493316 2.328617 3.847594 40 H 6.948994 2.570441 2.608380 5.836212 5.085389 41 H 8.352877 5.191095 2.597628 4.752815 5.391873 42 H 5.822987 3.153023 5.825019 4.845589 2.128033 43 H 2.452441 6.815664 11.105717 6.150793 6.683448 44 H 8.043871 6.190933 6.756398 4.633698 3.130110 45 H 4.439283 8.714737 12.667117 7.041141 8.081602 46 H 4.898209 7.387443 10.111415 3.882253 5.891672 47 H 6.780240 10.858750 14.518135 8.493295 9.731401 48 H 7.108252 9.845577 12.366885 6.148381 8.026367 6 7 8 9 10 6 N 0.000000 7 N 5.130280 0.000000 8 N 6.980022 2.254789 0.000000 9 N 7.612556 10.698027 12.768030 0.000000 10 C 3.203402 2.980918 4.424069 10.334334 0.000000 11 C 2.491434 4.471337 5.864651 10.046186 1.558374 12 C 3.551133 2.430202 3.603351 10.353351 1.548997 13 C 4.652182 3.361858 4.203288 11.780285 1.536037 14 C 3.034534 5.407027 6.926092 10.127947 2.553819 15 C 1.297429 4.929540 6.487640 8.869567 2.546990 16 C 5.509468 4.205448 4.389637 12.885848 2.574301 17 C 5.475767 3.644256 4.509825 12.167621 2.548415 18 C 1.379286 6.027075 7.802563 6.864832 4.411207 19 C 6.842348 5.099634 4.860031 14.184233 3.864216 20 C 6.815281 4.634662 4.967781 13.523853 3.842662 21 C 6.049120 2.199935 1.323611 12.300930 3.533921 22 C 2.314163 6.502323 7.985049 7.766143 4.791674 23 C 7.380649 5.253382 5.111285 14.449680 4.328429 24 C 2.458216 6.738721 8.669643 5.389339 5.515994 25 C 6.440687 1.321883 1.355364 11.802827 4.085021 26 C 3.736027 7.974305 9.821178 4.831788 6.818827 27 C 2.841342 6.461861 8.566291 4.832337 5.546903 28 C 4.873837 8.821024 10.747624 3.509330 7.912088 29 C 4.223939 7.475624 9.609772 3.509783 6.841081 30 C 5.069638 8.599614 10.652116 2.595178 7.922589 31 C 6.470778 9.730599 11.798741 1.159995 9.244074 32 H 3.327950 4.961056 5.978741 10.940139 2.140765 33 H 2.963728 2.720383 4.198926 9.368158 2.164692 34 H 3.990881 3.305022 3.917091 10.997601 2.197735 35 H 2.808399 5.334561 7.110479 9.347190 2.829943 36 H 4.068596 5.512330 6.830464 11.091654 2.771300 37 H 3.275026 6.411614 7.883645 10.194439 3.500352 38 H 3.769388 1.992596 4.082453 9.652690 1.934930 39 H 5.246974 3.539856 4.826276 11.463894 2.713423 40 H 7.577860 5.922485 5.387732 15.027259 4.725763 41 H 7.554765 5.218119 5.569196 13.929850 4.711397 42 H 6.375064 3.227744 2.152828 12.896977 3.924981 43 H 3.356721 7.350446 8.732449 7.730761 5.807829 44 H 7.161904 2.101101 2.150392 12.001498 4.923946 45 H 4.091008 8.430899 10.131213 5.633760 7.126044 46 H 2.472439 5.646791 7.817680 5.649994 4.744255 47 H 5.836498 9.802052 11.669209 3.492065 8.899970 48 H 4.856357 7.560144 9.748532 3.492507 7.154078 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526747 2.528202 0.000000 14 C 1.532141 3.910894 3.075529 0.000000 15 C 1.507526 2.900589 3.870921 2.495300 0.000000 16 C 3.166954 3.088392 1.393893 3.837930 4.492068 17 C 3.567089 3.638454 1.394848 3.628339 4.912660 18 C 3.672788 4.411617 5.890164 4.293275 2.217671 19 C 4.447782 4.387814 2.448943 4.861005 5.831815 20 C 4.744659 4.797994 2.438514 4.689463 6.168611 21 C 4.829771 2.528393 3.456392 6.032849 5.414050 22 C 3.915460 4.551106 6.181999 4.770537 2.436317 23 C 5.075514 5.073303 2.792491 5.193687 6.529377 24 C 4.941022 5.523460 7.021082 5.352735 3.585955 25 C 5.612389 3.475154 4.082732 6.531258 6.171756 26 C 6.160053 6.702962 8.326554 6.588494 4.722504 27 C 5.225899 5.710172 7.008908 5.442204 4.126463 28 C 7.353930 7.816601 9.424303 7.674065 5.972487 29 C 6.587284 6.980540 8.277390 6.710085 5.511157 30 C 7.538319 7.938246 9.403751 7.727722 6.302814 31 C 8.919026 9.261876 10.705484 9.041723 7.719918 32 H 1.093368 2.820442 2.635100 2.149375 2.110274 33 H 2.842352 1.091645 3.462447 4.184179 2.624550 34 H 2.746431 1.088995 2.863231 4.224682 3.072409 35 H 2.167554 4.191488 3.541537 1.090542 2.755610 36 H 2.171109 4.245528 2.704384 1.092563 3.447506 37 H 2.163676 4.706015 4.018089 1.092474 2.726291 38 H 3.224477 2.424247 2.713653 3.780720 3.754848 39 H 3.754705 3.880208 2.130411 3.633891 4.938903 40 H 5.160674 5.067996 3.424296 5.641548 6.474504 41 H 5.625729 5.705989 3.422494 5.392246 7.024290 42 H 4.987967 2.864163 3.752793 6.272083 5.569140 43 H 4.950313 5.421721 7.181565 5.813786 3.495954 44 H 6.467517 4.458263 4.880707 7.254553 7.021147 45 H 6.338559 6.920670 8.607350 6.861672 4.845961 46 H 4.582927 5.062994 6.147823 4.727762 3.726461 47 H 8.289249 8.742330 10.415580 8.629925 6.866058 48 H 7.054456 7.380054 8.513187 7.064655 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630564 6.796724 0.000000 19 C 1.383866 2.783046 7.992310 0.000000 20 C 2.756218 1.390718 8.135589 2.424634 0.000000 21 C 3.512278 4.146509 6.839063 4.231689 4.779593 22 C 6.655563 7.280656 1.367525 8.010989 8.550837 23 C 2.364911 2.384075 8.635289 1.385967 1.384972 24 C 7.900559 7.769801 1.475712 9.254079 9.142642 25 C 4.684458 4.172241 7.311650 5.295905 4.835092 26 C 9.124123 9.134333 2.510018 10.489400 10.501580 27 C 8.073750 7.529236 2.484028 9.380218 8.907360 28 C 10.313415 10.123095 3.780480 11.671383 11.503205 29 C 9.392538 8.694773 3.763652 10.680785 10.061244 30 C 10.435009 9.928214 4.269689 11.759730 11.305448 31 C 11.782744 11.147591 5.704850 13.092447 12.514361 32 H 2.751604 3.851149 4.310072 3.981718 4.821377 33 H 4.138240 4.472309 3.619745 5.461274 5.724272 34 H 2.923680 4.160067 4.698839 4.202633 5.157645 35 H 4.564351 3.834127 4.110075 5.586238 4.990249 36 H 3.375655 3.006545 5.356525 4.162635 3.855338 37 H 4.557286 4.631825 4.321664 5.525757 5.585570 38 H 3.997465 2.872339 4.913088 5.045458 4.186698 39 H 3.350802 1.082976 6.587400 3.865986 2.145375 40 H 2.151581 3.865431 8.647425 1.082440 3.409956 41 H 3.839261 2.163306 8.902059 3.399868 1.083115 42 H 3.413520 4.633162 7.090592 4.060023 5.146631 43 H 7.572851 8.317723 2.212361 8.918015 9.575067 44 H 5.568927 4.711269 8.037564 6.063910 5.265315 45 H 9.262033 9.535406 2.740325 10.627921 10.875497 46 H 7.296808 6.558441 2.673269 8.561112 7.928207 47 H 11.252769 11.158098 4.654792 12.618393 12.535925 48 H 9.717876 8.765494 4.630823 10.952275 10.099651 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793382 8.844295 0.000000 24 C 7.843014 2.537891 9.783424 0.000000 25 C 2.091290 7.716078 5.337579 8.015738 0.000000 26 C 8.968688 3.031558 11.090659 1.400534 9.218979 27 C 7.911915 3.763491 9.721628 1.400282 7.722829 28 C 9.999147 4.411650 12.189209 2.421701 10.037989 29 C 9.059702 4.946479 10.951979 2.422021 8.678082 30 C 10.041091 5.207926 12.127725 2.794162 9.793671 31 C 11.273089 6.619130 13.399421 4.229345 10.874256 32 H 4.832730 4.221098 4.846610 5.693979 5.970462 33 H 3.238947 3.841586 6.110534 4.617479 3.884541 34 H 2.644526 4.519287 5.146405 5.957402 4.136241 35 H 6.343432 4.880628 5.735295 4.918603 6.513549 36 H 6.019881 5.791771 4.337540 6.413353 6.495708 37 H 6.910558 4.657010 5.955679 5.393446 7.551907 38 H 3.704651 5.656255 5.087347 5.588746 3.184470 39 H 4.595800 7.261614 3.369155 7.389798 4.182771 40 H 4.722231 8.516200 2.161390 9.973712 6.026505 41 H 5.583993 9.420645 2.144255 9.811995 5.308860 42 H 1.080325 6.935642 4.875495 8.213658 3.150649 43 H 7.626897 1.079885 9.814545 2.942674 8.520665 44 H 3.135550 8.553159 5.900896 8.605796 1.080411 45 H 9.184359 2.744551 11.344312 2.162202 9.659421 46 H 7.222134 4.025525 8.807357 2.146585 6.913893 47 H 10.899284 5.074797 13.184725 3.404352 11.000532 48 H 9.327082 5.884773 11.093235 3.404991 8.707526 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385928 2.426258 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454139 1.435183 32 H 6.803831 6.149354 8.073742 7.527822 8.391052 33 H 5.757593 4.828403 6.832246 6.067000 6.965589 34 H 7.023555 6.362677 8.230830 7.672768 8.517497 35 H 6.212413 4.762321 7.163784 5.942891 7.048847 36 H 7.669831 6.423088 8.738903 7.661772 8.736559 37 H 6.492497 5.654668 7.606945 6.901297 7.786407 38 H 6.948223 5.177896 7.789907 6.254251 7.489516 39 H 8.782837 6.971220 9.663845 8.044091 9.336617 40 H 11.151018 10.207420 12.381733 11.535245 12.558777 41 H 11.193739 9.449275 12.122606 10.524537 11.819440 42 H 9.270998 8.448567 10.383643 9.653966 10.558283 43 H 2.929452 4.299337 4.257879 5.300035 5.282875 44 H 9.812793 8.162345 10.524523 8.998496 10.153334 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279976 3.311367 0.000000 34 H 9.881802 2.593479 1.778241 0.000000 35 H 8.298193 3.058453 4.283877 4.731157 0.000000 36 H 10.024261 2.492571 4.743948 4.530550 1.775879 37 H 9.105304 2.474347 4.898135 4.856641 1.774418 38 H 8.656531 4.034876 2.572722 3.479119 3.481585 39 H 10.487023 4.307092 4.508501 4.617215 3.520270 40 H 13.918208 4.511740 6.141405 4.678041 6.461728 41 H 12.964794 5.797391 6.571408 6.157447 5.546234 42 H 11.838518 4.756464 3.632034 2.540597 6.742333 43 H 6.622787 5.156422 4.671936 5.293529 5.938731 44 H 11.138747 6.907498 4.774814 5.187907 7.120402 45 H 4.583627 6.828194 6.012213 7.076415 6.644675 46 H 4.597344 5.589873 4.283439 5.827723 3.960768 47 H 2.675814 8.947573 7.746790 9.088832 8.163854 48 H 2.675812 8.060000 6.517776 8.175838 6.188204 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815739 0.000000 39 H 3.152730 4.691617 2.393504 0.000000 40 H 4.970410 6.179283 6.022937 4.948349 0.000000 41 H 4.520361 6.286983 4.733631 2.493934 4.298068 42 H 6.245949 7.042936 4.522036 5.253942 4.318939 43 H 6.830348 5.623620 6.644741 8.319440 9.355952 44 H 7.183429 8.308039 3.708311 4.557347 6.825436 45 H 7.949725 6.655153 7.500144 9.294550 11.201771 46 H 5.631632 5.100254 4.219350 5.944371 9.440620 47 H 9.706820 8.492892 8.836163 10.724680 13.291482 48 H 7.932203 7.349019 6.309668 8.009357 11.864019 41 42 43 44 45 41 H 0.000000 42 H 6.041756 0.000000 43 H 10.463846 7.606698 0.000000 44 H 5.539428 4.166573 9.360732 0.000000 45 H 11.637251 9.364770 2.295247 10.334963 0.000000 46 H 8.426151 7.828039 4.765984 7.323328 4.294927 47 H 13.175621 11.237177 4.714642 11.497323 2.454825 48 H 10.460105 10.014917 6.315966 8.904731 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833787 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9249862410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8828694849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1017. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3243 572. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1017. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3061 377. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000003342 -0.000002063 2 9 0.000000448 -0.000002299 -0.000000294 3 9 -0.000000121 0.000001951 0.000000505 4 8 -0.000000198 0.000001221 0.000000731 5 7 0.000000744 -0.000000761 0.000003528 6 7 0.000000026 -0.000000270 -0.000001843 7 7 -0.000000406 0.000000691 0.000004343 8 7 0.000000502 -0.000000482 0.000005856 9 7 -0.000000210 0.000001933 -0.000000571 10 6 0.000000190 0.000000286 -0.000000197 11 6 0.000000067 -0.000000587 -0.000001825 12 6 0.000000235 -0.000001297 0.000001832 13 6 0.000000028 0.000000591 0.000000442 14 6 -0.000000276 0.000001279 -0.000002986 15 6 0.000000073 -0.000001255 -0.000002011 16 6 -0.000000195 -0.000000592 -0.000000216 17 6 -0.000000483 0.000002330 0.000000475 18 6 0.000000378 -0.000001537 -0.000001709 19 6 0.000000205 -0.000000158 0.000000167 20 6 -0.000000451 0.000002865 0.000000689 21 6 -0.000000122 -0.000001797 0.000003917 22 6 0.000000420 -0.000003320 -0.000002283 23 6 -0.000000558 0.000001643 0.000000279 24 6 0.000000078 -0.000000708 -0.000001460 25 6 -0.000000040 0.000000719 0.000005249 26 6 0.000000113 -0.000001886 -0.000001939 27 6 -0.000000155 0.000000861 -0.000000691 28 6 0.000000344 -0.000001031 -0.000001762 29 6 -0.000000417 0.000001717 -0.000000797 30 6 -0.000000132 0.000000537 -0.000000899 31 6 -0.000000368 0.000001349 -0.000000820 32 1 0.000000091 -0.000001318 -0.000002207 33 1 0.000000291 -0.000001511 0.000001644 34 1 0.000000501 -0.000002580 0.000001114 35 1 -0.000000416 0.000002180 -0.000002790 36 1 -0.000000382 0.000001767 -0.000003058 37 1 -0.000000229 0.000000719 -0.000004420 38 1 -0.000000383 0.000001800 0.000001912 39 1 -0.000000587 0.000003343 0.000000741 40 1 0.000000167 -0.000001155 -0.000000213 41 1 -0.000000676 0.000004179 0.000000937 42 1 0.000000711 -0.000002956 0.000003745 43 1 0.000000703 -0.000004415 -0.000002328 44 1 -0.000000109 0.000001665 0.000006608 45 1 0.000000486 -0.000003079 -0.000002710 46 1 -0.000000310 0.000001666 -0.000000478 47 1 0.000000269 -0.000001856 -0.000002163 48 1 -0.000000499 0.000002900 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006608 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000906 RMS 0.000000123 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 9.09D-12 DEPred=-3.17D-11 R=-2.87D-01 Trust test=-2.87D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.17768610D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987533D-03 Quartic linear search produced a step of -0.60174. Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92108 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D3 -0.00529 0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84317 -0.00000 -0.00000 -0.00000 -0.00001 -2.84318 D6 -0.75742 -0.00000 -0.00000 -0.00000 -0.00001 -0.75743 D7 1.35576 0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03743 0.00000 0.00000 -0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 0.00000 -0.00000 -1.02794 D11 1.05841 0.00000 -0.00000 0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 0.00000 -0.00000 3.12154 D13 1.97337 -0.00000 -0.00000 0.00000 0.00000 1.97337 D14 -2.22346 0.00000 -0.00000 0.00000 -0.00000 -2.22346 D15 -0.16033 -0.00000 -0.00000 0.00000 -0.00000 -0.16033 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 -0.00000 0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 -0.00000 0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 0.00000 -0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 -0.00000 0.00000 0.00000 -0.92118 D31 1.25051 0.00000 -0.00000 0.00000 -0.00000 1.25051 D32 -2.98703 0.00000 -0.00000 0.00000 0.00000 -2.98703 D33 -2.99199 0.00000 -0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 0.00000 -0.00000 -0.82030 D35 1.22535 0.00000 -0.00000 0.00000 0.00000 1.22535 D36 1.17485 -0.00000 -0.00000 0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00000 0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 -0.00000 0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 -0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 0.00000 0.00000 1.20381 D48 -3.07156 -0.00000 0.00000 0.00000 0.00001 -3.07156 D49 0.06357 -0.00000 0.00001 0.00000 0.00001 0.06358 D50 1.14875 0.00000 0.00001 0.00000 0.00001 1.14876 D51 -1.99930 0.00000 0.00001 0.00000 0.00001 -1.99929 D52 -0.96995 0.00000 0.00001 0.00000 0.00001 -0.96994 D53 2.16518 0.00000 0.00001 0.00000 0.00002 2.16520 D54 1.11856 0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 -0.00000 1.02059 D60 -3.12414 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00001 -0.00000 0.00001 1.93000 D64 -1.22227 0.00000 0.00001 0.00000 0.00001 -1.22227 D65 -2.17096 -0.00000 0.00001 -0.00000 0.00001 -2.17095 D66 0.95996 -0.00000 0.00001 0.00000 0.00001 0.95997 D67 -0.10475 0.00000 0.00001 -0.00000 0.00001 -0.10475 D68 3.02617 0.00000 0.00001 0.00000 0.00001 3.02617 D69 -0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13086 0.00000 0.00000 -0.00000 0.00000 3.13087 D71 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 -0.00001 0.00000 -0.00001 -3.13277 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92633 0.00000 0.00003 0.00001 0.00003 -2.92629 D90 0.21690 0.00000 0.00003 0.00001 0.00003 0.21693 D91 0.22993 0.00000 0.00003 0.00001 0.00003 0.22997 D92 -2.91003 0.00000 0.00003 0.00001 0.00003 -2.91000 D93 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.988803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701269 2.596199 2 9 0 -3.549677 -0.999965 1.766491 3 9 0 -6.991858 -0.956877 -1.399005 4 8 0 -0.814830 0.236514 -1.265616 5 7 0 -2.119237 2.019134 0.700682 6 7 0 1.555787 -1.052671 0.249855 7 7 0 -1.848962 2.725764 -0.421589 8 7 0 -3.658817 3.572148 0.623463 9 7 0 8.633200 0.990248 -1.670493 10 6 0 -1.514158 -0.222357 -0.134563 11 6 0 -0.878709 -1.580832 0.288848 12 6 0 -1.367232 0.817528 1.004053 13 6 0 -2.998764 -0.433029 -0.467692 14 6 0 -0.818962 -2.561858 -0.886512 15 6 0 0.489515 -1.408368 0.897827 16 6 0 -3.943038 -0.806167 0.487321 17 6 0 -3.470919 -0.247429 -1.767009 18 6 0 2.659046 -0.984252 1.074821 19 6 0 -5.286131 -0.988487 0.208133 20 6 0 -4.810076 -0.419734 -2.100274 21 6 0 -3.203843 2.529764 1.300501 22 6 0 2.417614 -1.300348 2.383224 23 6 0 -5.695392 -0.787360 -1.100668 24 6 0 3.954100 -0.573982 0.498418 25 6 0 -2.799301 3.644584 -0.422002 26 6 0 5.152287 -0.726604 1.207324 27 6 0 3.990542 -0.017000 -0.785806 28 6 0 6.357724 -0.323924 0.655566 29 6 0 5.190581 0.387182 -1.349138 30 6 0 6.379790 0.236089 -0.627258 31 6 0 7.625993 0.652886 -1.204328 32 1 0 -1.530185 -1.997611 1.061718 33 1 0 -0.313088 1.081627 1.107590 34 1 0 -1.735282 0.429389 1.952630 35 1 0 -0.160357 -2.178892 -1.666806 36 1 0 -1.815124 -2.714663 -1.308420 37 1 0 -0.436397 -3.527066 -0.546632 38 1 0 -1.012753 1.183311 -1.366081 39 1 0 -2.758126 0.033447 -2.532432 40 1 0 -5.983027 -1.275005 0.985256 41 1 0 -5.163980 -0.273221 -3.113400 42 1 0 -3.613203 2.120656 2.212728 43 1 0 3.102532 -1.307169 3.218085 44 1 0 -2.866917 4.390544 -1.200629 45 1 0 5.152793 -1.174240 2.194867 46 1 0 3.064262 0.097176 -1.336129 47 1 0 7.280725 -0.446886 1.210474 48 1 0 5.210242 0.820093 -2.342818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599873 4.266373 6.292666 0.000000 5 N 5.073747 3.506717 6.083401 2.957286 0.000000 6 N 2.560113 5.326230 8.705754 3.094912 4.810929 7 N 5.960631 4.643402 6.400513 2.824566 1.353465 8 N 7.159257 4.714090 5.975920 4.773189 2.188177 9 N 9.348026 12.813910 15.748252 9.486691 11.058751 10 C 3.851060 2.891715 5.669526 1.406735 2.467396 11 C 2.834480 3.107234 6.372501 2.392318 3.829919 12 C 3.663068 2.940689 6.368643 2.407098 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855131 14 C 3.920863 4.115184 6.398692 2.823938 5.019502 15 C 1.745041 4.151680 7.839020 3.014537 4.311870 16 C 5.234251 1.352246 3.588348 3.734388 3.369584 17 C 6.251328 3.613604 3.610506 2.745980 3.613012 18 C 2.534341 6.247151 9.962957 4.362996 5.656173 19 C 6.542590 2.333214 2.343800 4.864678 4.395180 20 C 7.400051 4.108181 2.353821 4.133921 4.586289 21 C 5.942895 3.577112 5.813180 4.189431 1.340483 22 C 1.715558 6.006592 10.146990 5.111230 5.867958 23 C 7.497709 3.587463 1.341106 4.989530 4.889801 24 C 3.981609 7.622082 11.115791 5.148923 6.606859 25 C 7.097830 5.188873 6.301231 4.032957 2.089257 26 C 4.705625 8.724194 12.422811 6.530660 7.789148 27 C 4.968941 8.020932 11.039588 4.835917 6.609455 28 C 6.079612 9.992386 13.521584 7.446513 8.794932 29 C 6.287200 9.382080 12.256459 6.007881 7.765209 30 C 6.759435 10.288448 13.446923 7.222884 8.784995 31 C 8.190470 11.681322 14.707508 8.451309 10.023233 32 H 2.775270 2.360159 6.080145 3.304471 4.075730 33 H 3.334500 3.904187 7.419197 2.568670 2.075251 34 H 3.346097 2.317267 6.386453 3.352840 2.059632 35 H 4.387974 4.966376 6.945102 2.534458 5.202465 36 H 4.787571 3.924786 5.467778 3.116387 5.151487 37 H 3.827530 4.629178 7.092706 3.850283 5.928581 38 H 5.212919 4.584287 6.350684 0.972467 2.488859 39 H 6.458476 4.491685 4.493316 2.328617 3.847617 40 H 6.949000 2.570441 2.608380 5.836211 5.085391 41 H 8.352872 5.191095 2.597629 4.752814 5.391899 42 H 5.822987 3.153005 5.825045 4.845591 2.128032 43 H 2.452441 6.815672 11.105716 6.150793 6.683449 44 H 8.043875 6.190924 6.756434 4.633707 3.130110 45 H 4.439283 8.714750 12.667112 7.041144 8.081625 46 H 4.898207 7.387432 10.111406 3.882235 5.891620 47 H 6.780241 10.858760 14.518130 8.493296 9.731415 48 H 7.108250 9.845568 12.366877 6.148367 8.026323 6 7 8 9 10 6 N 0.000000 7 N 5.130275 0.000000 8 N 6.980016 2.254789 0.000000 9 N 7.612557 10.698013 12.768011 0.000000 10 C 3.203399 2.980922 4.424074 10.334329 0.000000 11 C 2.491434 4.471340 5.864655 10.046187 1.558373 12 C 3.551126 2.430202 3.603351 10.353341 1.548998 13 C 4.652179 3.361866 4.203300 11.780281 1.536037 14 C 3.034536 5.407033 6.926098 10.127953 2.553819 15 C 1.297429 4.929541 6.487640 8.869567 2.546990 16 C 5.509468 4.205450 4.389642 12.885846 2.574302 17 C 5.475758 3.644280 4.509859 12.167615 2.548415 18 C 1.379286 6.027071 7.802557 6.864831 4.411205 19 C 6.842346 5.099641 4.860045 14.184230 3.864217 20 C 6.815272 4.634689 4.967823 13.523846 3.842662 21 C 6.049113 2.199935 1.323611 12.300914 3.533923 22 C 2.314163 6.502324 7.985048 7.766141 4.791675 23 C 7.380644 5.253400 5.111318 14.449675 4.328429 24 C 2.458217 6.738713 8.669632 5.389338 5.515990 25 C 6.440682 1.321883 1.355364 11.802809 4.085027 26 C 3.736024 7.974314 9.821187 4.831787 6.818828 27 C 2.841345 6.461828 8.566254 4.832337 5.546893 28 C 4.873835 8.821028 10.747627 3.509328 7.912089 29 C 4.223941 7.475592 9.609734 3.509784 6.841071 30 C 5.069638 8.599600 10.652099 2.595178 7.922584 31 C 6.470778 9.730584 11.798722 1.159995 9.244069 32 H 3.327951 4.961057 5.978742 10.940140 2.140764 33 H 2.963719 2.720383 4.198925 9.368146 2.164692 34 H 3.990874 3.305023 3.917091 10.997590 2.197736 35 H 2.808401 5.334567 7.110486 9.347197 2.829943 36 H 4.068597 5.512337 6.830474 11.091660 2.771301 37 H 3.275030 6.411618 7.883651 10.194448 3.500352 38 H 3.769385 1.992604 4.082460 9.652686 1.934929 39 H 5.246963 3.539888 4.826316 11.463887 2.713423 40 H 7.577860 5.922487 5.387740 15.027257 4.725764 41 H 7.554754 5.218151 5.569248 13.929842 4.711396 42 H 6.375055 3.227743 2.152829 12.896960 3.924981 43 H 3.356721 7.350447 8.732447 7.730757 5.807831 44 H 7.161899 2.101101 2.150392 12.001477 4.923952 45 H 4.091003 8.430922 10.131238 5.633759 7.126049 46 H 2.472446 5.646736 7.817623 5.649995 4.744238 47 H 5.836495 9.802067 11.669224 3.492063 8.899973 48 H 4.856361 7.560096 9.748478 3.492509 7.154065 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166957 3.088393 1.393893 3.837932 4.492070 17 C 3.567081 3.638463 1.394848 3.628324 4.912654 18 C 3.672788 4.411613 5.890162 4.293275 2.217671 19 C 4.447781 4.387817 2.448943 4.861002 5.831815 20 C 4.744650 4.798003 2.438514 4.689447 6.168604 21 C 4.829771 2.528393 3.456401 6.032852 5.414048 22 C 3.915460 4.551107 6.181999 4.770535 2.436317 23 C 5.075509 5.073310 2.792492 5.193677 6.529373 24 C 4.941022 5.523453 7.021079 5.352738 3.585955 25 C 5.612393 3.475155 4.082744 6.531266 6.171756 26 C 6.160049 6.702969 8.326553 6.588484 4.722502 27 C 5.225903 5.710147 7.008900 5.442222 4.126465 28 C 7.353928 7.816604 9.424302 7.674058 5.972485 29 C 6.587287 6.980517 8.277382 6.710101 5.511158 30 C 7.538319 7.938236 9.403746 7.727726 6.302813 31 C 8.919026 9.261865 10.705480 9.041728 7.719918 32 H 1.093368 2.820440 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863234 4.224681 3.072406 35 H 2.167554 4.191487 3.541534 1.090542 2.755610 36 H 2.171109 4.245528 2.704382 1.092563 3.447506 37 H 2.163675 4.706014 4.018086 1.092474 2.726290 38 H 3.224477 2.424250 2.713650 3.780719 3.754849 39 H 3.754694 3.880218 2.130412 3.633871 4.938894 40 H 5.160676 5.067998 3.424297 5.641549 6.474506 41 H 5.625717 5.706001 3.422494 5.392224 7.024280 42 H 4.987964 2.864162 3.752799 6.272082 5.569135 43 H 4.950313 5.421722 7.181566 5.813783 3.495954 44 H 6.467522 4.458264 4.880720 7.254563 7.021148 45 H 6.338552 6.920687 8.607352 6.861650 4.845956 46 H 4.582934 5.062954 6.147811 4.727795 3.726465 47 H 8.289245 8.742341 10.415581 8.629912 6.866056 48 H 7.054462 7.380021 8.513177 7.064681 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630565 6.796718 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135582 2.424634 0.000000 21 C 3.512279 4.146534 6.839057 4.231699 4.779623 22 C 6.655566 7.280652 1.367525 8.010990 8.550833 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900558 7.769794 1.475712 9.254077 9.142635 25 C 4.684462 4.172274 7.311645 5.295916 4.835131 26 C 9.124126 9.134328 2.510018 10.489401 10.501574 27 C 8.073744 7.529227 2.484027 9.380211 8.907351 28 C 10.313417 10.123089 3.780479 11.671383 11.503199 29 C 9.392532 8.694764 3.763652 10.680779 10.061235 30 C 10.435007 9.928207 4.269688 11.759726 11.305440 31 C 11.782741 11.147584 5.704849 13.092444 12.514353 32 H 2.751606 3.851140 4.310072 3.981717 4.821367 33 H 4.138241 4.472315 3.619739 5.461277 5.724280 34 H 2.923682 4.160075 4.698834 4.202638 5.157654 35 H 4.564353 3.834112 4.110075 5.586235 4.990232 36 H 3.375658 3.006527 5.356525 4.162632 3.855317 37 H 4.557289 4.631810 4.321664 5.525755 5.585551 38 H 3.997461 2.872341 4.913089 5.045455 4.186700 39 H 3.350802 1.082976 6.587392 3.865986 2.145375 40 H 2.151581 3.865431 8.647426 1.082440 3.409956 41 H 3.839260 2.163305 8.902050 3.399868 1.083115 42 H 3.413519 4.633182 7.090584 4.060032 5.146657 43 H 7.572855 8.317720 2.212360 8.918017 9.575064 44 H 5.568932 4.711305 8.037559 6.063924 5.265358 45 H 9.262038 9.535400 2.740324 10.627923 10.875490 46 H 7.296798 6.558430 2.673268 8.561102 7.928198 47 H 11.252773 11.158093 4.654791 12.618395 12.535919 48 H 9.717867 8.765484 4.630822 10.952267 10.099642 21 22 23 24 25 21 C 0.000000 22 C 6.887875 0.000000 23 C 4.793405 8.844293 0.000000 24 C 7.843004 2.537890 9.783419 0.000000 25 C 2.091290 7.716077 5.337607 8.015728 0.000000 26 C 8.968697 3.031560 11.090656 1.400533 9.218988 27 C 7.911881 3.763487 9.721621 1.400282 7.722792 28 C 9.999152 4.411651 12.189205 2.421700 10.037993 29 C 9.059669 4.946476 10.951972 2.422021 8.678045 30 C 10.041076 5.207924 12.127719 2.794161 9.793655 31 C 11.273073 6.619128 13.399416 4.229344 10.874237 32 H 4.832729 4.221098 4.846604 5.693979 5.970464 33 H 3.238947 3.841586 6.110540 4.617469 3.884540 34 H 2.644526 4.519286 5.146413 5.957394 4.136241 35 H 6.343434 4.880627 5.735284 4.918606 6.513557 36 H 6.019886 5.791770 4.337527 6.413355 6.495719 37 H 6.910560 4.657006 5.955667 5.393449 7.551914 38 H 3.704655 5.656259 5.087347 5.588744 3.184478 39 H 4.595828 7.261609 3.369155 7.389790 4.182812 40 H 4.722235 8.516204 2.161390 9.973712 6.026511 41 H 5.584029 9.420639 2.144255 9.811986 5.308909 42 H 1.080325 6.935639 4.875516 8.213647 3.150650 43 H 7.626896 1.079885 9.814545 2.942672 8.520665 44 H 3.135550 8.553158 5.900927 8.605785 1.080411 45 H 9.184384 2.744556 11.344309 2.162202 9.659445 46 H 7.222080 4.025520 8.807348 2.146585 6.913834 47 H 10.899299 5.074799 13.184723 3.404352 11.000547 48 H 9.327034 5.884769 11.093227 3.404991 8.707471 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803829 6.149357 8.073741 7.527825 8.391052 33 H 5.757601 4.828371 6.832250 6.066971 6.965576 34 H 7.023560 6.362653 8.230832 7.672746 8.517486 35 H 6.212403 4.762342 7.163776 5.942910 7.048852 36 H 7.669821 6.423105 8.738897 7.661788 8.736563 37 H 6.492483 5.654693 7.606936 6.901321 7.786414 38 H 6.948231 5.177879 7.789913 6.254235 7.489511 39 H 8.782829 6.971210 9.663837 8.044081 9.336608 40 H 11.151021 10.207415 12.381735 11.535240 12.558775 41 H 11.193729 9.449266 12.122596 10.524528 11.819430 42 H 9.271005 8.448533 10.383646 9.653933 10.558267 43 H 2.929455 4.299331 4.257881 5.300029 5.282872 44 H 9.812801 8.162308 10.524526 8.998457 10.153316 45 H 1.084260 3.402124 2.131747 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279963 3.311365 0.000000 34 H 9.881791 2.593476 1.778241 0.000000 35 H 8.298198 3.058453 4.283875 4.731156 0.000000 36 H 10.024266 2.492571 4.743947 4.530550 1.775879 37 H 9.105311 2.474347 4.898133 4.856639 1.774418 38 H 8.656526 4.034875 2.572726 3.479122 3.481584 39 H 10.487015 4.307081 4.508509 4.617224 3.520249 40 H 13.918206 4.511741 6.141407 4.678045 6.461728 41 H 12.964785 5.797379 6.571417 6.157458 5.546212 42 H 11.838502 4.756460 3.632033 2.540595 6.742332 43 H 6.622783 5.156422 4.671937 5.293530 5.938730 44 H 11.138727 6.907502 4.774814 5.187907 7.120412 45 H 4.583627 6.828189 6.012235 7.076432 6.644653 46 H 4.597344 5.589879 4.283387 5.827686 3.960808 47 H 2.675813 8.947570 7.746802 9.088842 8.163840 48 H 2.675812 8.060005 6.517737 8.175807 6.188233 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815738 0.000000 39 H 3.152708 4.691596 2.393510 0.000000 40 H 4.970410 6.179285 6.022933 4.948349 0.000000 41 H 4.520335 6.286958 4.733635 2.493933 4.298068 42 H 6.245950 7.042934 4.522038 5.253964 4.318943 43 H 6.830346 5.623616 6.644746 8.319435 9.355957 44 H 7.183443 8.308049 3.708320 4.557393 6.825443 45 H 7.949704 6.655122 7.500158 9.294542 11.201777 46 H 5.631662 5.100298 4.219318 5.944359 9.440611 47 H 9.706808 8.492873 8.836173 10.724672 13.291487 48 H 7.932228 7.349054 6.309644 8.009347 11.864011 41 42 43 44 45 41 H 0.000000 42 H 6.041788 0.000000 43 H 10.463841 7.606696 0.000000 44 H 5.539485 4.166573 9.360731 0.000000 45 H 11.637240 9.364793 2.295260 10.334988 0.000000 46 H 8.426141 7.827988 4.765975 7.323268 4.294927 47 H 13.175611 11.237191 4.714646 11.497338 2.454826 48 H 10.460096 10.014871 6.315959 8.904673 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833776 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9245891901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8824724584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1406 442. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000003474 -0.000002266 2 9 0.000000386 -0.000002240 -0.000000357 3 9 -0.000000313 0.000001995 0.000000463 4 8 -0.000000285 0.000001642 0.000000645 5 7 0.000000246 -0.000000957 0.000003239 6 7 0.000000033 -0.000000407 -0.000001672 7 7 -0.000000000 0.000000579 0.000004141 8 7 0.000000292 -0.000000790 0.000005696 9 7 -0.000000397 0.000001897 -0.000000539 10 6 -0.000000007 0.000000282 0.000000150 11 6 0.000000084 -0.000000487 -0.000001792 12 6 0.000000233 -0.000001299 0.000001506 13 6 -0.000000090 0.000000654 0.000000253 14 6 -0.000000269 0.000001185 -0.000003075 15 6 0.000000129 -0.000001177 -0.000001841 16 6 0.000000084 -0.000000591 -0.000000029 17 6 -0.000000438 0.000002441 0.000000553 18 6 0.000000299 -0.000001505 -0.000001741 19 6 0.000000009 -0.000000147 0.000000024 20 6 -0.000000477 0.000002844 0.000000676 21 6 0.000000315 -0.000001599 0.000004192 22 6 0.000000509 -0.000003265 -0.000002195 23 6 -0.000000286 0.000001575 0.000000384 24 6 0.000000108 -0.000000816 -0.000001530 25 6 0.000000025 0.000000615 0.000005587 26 6 0.000000221 -0.000001756 -0.000002023 27 6 -0.000000191 0.000000864 -0.000000791 28 6 0.000000129 -0.000001122 -0.000001718 29 6 -0.000000329 0.000001623 -0.000000599 30 6 -0.000000154 0.000000609 -0.000001047 31 6 -0.000000128 0.000001403 -0.000000832 32 1 0.000000182 -0.000001417 -0.000002150 33 1 0.000000298 -0.000001477 0.000001616 34 1 0.000000462 -0.000002576 0.000001082 35 1 -0.000000437 0.000002169 -0.000002719 36 1 -0.000000369 0.000001750 -0.000003049 37 1 -0.000000221 0.000000705 -0.000004436 38 1 -0.000000277 0.000001798 0.000001916 39 1 -0.000000574 0.000003381 0.000000794 40 1 0.000000206 -0.000001172 -0.000000187 41 1 -0.000000710 0.000004211 0.000000948 42 1 0.000000579 -0.000002864 0.000003742 43 1 0.000000716 -0.000004382 -0.000002340 44 1 -0.000000142 0.000001639 0.000006576 45 1 0.000000481 -0.000003054 -0.000002623 46 1 -0.000000296 0.000001633 -0.000000475 47 1 0.000000291 -0.000001813 -0.000002134 48 1 -0.000000499 0.000002892 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006576 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000027 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -6.37D-12 DEPred=-2.99D-11 R= 2.13D-01 Trust test= 2.13D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.61558190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 0.00000 0.00000 0.00000 0.00000 1.35576 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00000 -0.00000 -1.02795 D11 1.05841 -0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12153 D13 1.97337 -0.00000 0.00000 0.00000 0.00000 1.97337 D14 -2.22346 0.00000 0.00000 0.00000 0.00000 -2.22346 D15 -0.16033 -0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25051 -0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82030 -0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06358 0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14876 -0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99929 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16520 0.00000 0.00000 0.00000 0.00000 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.92999 D64 -1.22227 -0.00000 0.00000 -0.00001 -0.00001 -1.22227 D65 -2.17095 -0.00000 0.00000 -0.00000 -0.00000 -2.17096 D66 0.95997 -0.00000 0.00000 -0.00001 -0.00001 0.95996 D67 -0.10475 -0.00000 0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 0.00000 -0.00001 -0.00001 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92629 -0.00000 0.00000 -0.00002 -0.00002 -2.92632 D90 0.21693 -0.00000 0.00000 -0.00002 -0.00002 0.21690 D91 0.22997 -0.00000 0.00000 -0.00003 -0.00003 0.22994 D92 -2.91000 -0.00000 0.00000 -0.00003 -0.00003 -2.91002 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.355368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701262 2.596199 2 9 0 -3.549683 -0.999972 1.766487 3 9 0 -6.991853 -0.956891 -1.399022 4 8 0 -0.814831 0.236527 -1.265607 5 7 0 -2.119246 2.019136 0.700695 6 7 0 1.555788 -1.052667 0.249855 7 7 0 -1.848965 2.725773 -0.421570 8 7 0 -3.658825 3.572150 0.623478 9 7 0 8.633204 0.990226 -1.670506 10 6 0 -1.514161 -0.222352 -0.134558 11 6 0 -0.878708 -1.580827 0.288849 12 6 0 -1.367241 0.817529 1.004063 13 6 0 -2.998764 -0.433026 -0.467693 14 6 0 -0.818959 -2.561848 -0.886516 15 6 0 0.489516 -1.408361 0.897827 16 6 0 -3.943041 -0.806171 0.487316 17 6 0 -3.470916 -0.247424 -1.767010 18 6 0 2.659048 -0.984248 1.074821 19 6 0 -5.286132 -0.988496 0.208122 20 6 0 -4.810071 -0.419734 -2.100281 21 6 0 -3.203855 2.529761 1.300512 22 6 0 2.417616 -1.300344 2.383223 23 6 0 -5.695388 -0.787367 -1.100679 24 6 0 3.954102 -0.573982 0.498416 25 6 0 -2.799304 3.644593 -0.421982 26 6 0 5.152286 -0.726579 1.207333 27 6 0 3.990549 -0.017032 -0.785822 28 6 0 6.357723 -0.323904 0.655572 29 6 0 5.190588 0.387145 -1.349157 30 6 0 6.379793 0.236078 -0.627266 31 6 0 7.625997 0.652870 -1.204339 32 1 0 -1.530183 -1.997610 1.061717 33 1 0 -0.313098 1.081630 1.107606 34 1 0 -1.735293 0.429385 1.952636 35 1 0 -0.160355 -2.178877 -1.666809 36 1 0 -1.815121 -2.714654 -1.308424 37 1 0 -0.436391 -3.527056 -0.546640 38 1 0 -1.012754 1.183325 -1.366068 39 1 0 -2.758121 0.033457 -2.532429 40 1 0 -5.983029 -1.275020 0.985242 41 1 0 -5.163972 -0.273220 -3.113408 42 1 0 -3.613219 2.120648 2.212734 43 1 0 3.102534 -1.307168 3.218085 44 1 0 -2.866916 4.390558 -1.200604 45 1 0 5.152790 -1.174189 2.194888 46 1 0 3.064271 0.097124 -1.336153 47 1 0 7.280722 -0.446846 1.210489 48 1 0 5.210252 0.820031 -2.342847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755396 4.676627 0.000000 4 O 4.599870 4.266373 6.292666 0.000000 5 N 5.073744 3.506718 6.083407 2.957285 0.000000 6 N 2.560113 5.326236 8.705753 3.094913 4.810936 7 N 5.960625 4.643405 6.400525 2.824566 1.353465 8 N 7.159255 4.714093 5.975934 4.773188 2.188177 9 N 9.348028 12.813921 15.748250 9.486695 11.058772 10 C 3.851058 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107237 6.372499 2.392318 3.829919 12 C 3.663065 2.940690 6.368645 2.407098 1.449622 13 C 5.014812 2.369916 4.133590 2.419614 2.855132 14 C 3.920865 4.115184 6.398685 2.823939 5.019502 15 C 1.745042 4.151685 7.839019 3.014536 4.311872 16 C 5.234254 1.352246 3.588348 3.734388 3.369587 17 C 6.251328 3.613604 3.610506 2.745979 3.613014 18 C 2.534341 6.247159 9.962958 4.362995 5.656180 19 C 6.542594 2.333214 2.343800 4.864677 4.395184 20 C 7.400051 4.108181 2.353821 4.133920 4.586294 21 C 5.942895 3.577114 5.813188 4.189430 1.340483 22 C 1.715558 6.006600 10.146992 5.111228 5.867961 23 C 7.497711 3.587463 1.341106 4.989529 4.889806 24 C 3.981610 7.622091 11.115791 5.148925 6.606870 25 C 7.097825 5.188877 6.301248 4.032957 2.089257 26 C 4.705625 8.724200 12.422811 6.530658 7.789147 27 C 4.968942 8.020945 11.039588 4.835924 6.609486 28 C 6.079612 9.992393 13.521583 7.446513 8.794935 29 C 6.287202 9.382093 12.256458 6.007888 7.765240 30 C 6.759436 10.288459 13.446922 7.222888 8.785013 31 C 8.190471 11.681333 14.707507 8.451312 10.023253 32 H 2.775271 2.360163 6.080146 3.304472 4.075730 33 H 3.334493 3.904187 7.419199 2.568671 2.075251 34 H 3.346098 2.317266 6.386454 3.352840 2.059632 35 H 4.387976 4.966376 6.945093 2.534459 5.202465 36 H 4.787573 3.924783 5.467769 3.116389 5.151487 37 H 3.827534 4.629179 7.092699 3.850284 5.928582 38 H 5.212913 4.584288 6.350687 0.972467 2.488858 39 H 6.458474 4.491685 4.493316 2.328616 3.847619 40 H 6.949005 2.570441 2.608380 5.836211 5.085395 41 H 8.352871 5.191095 2.597628 4.752813 5.391904 42 H 5.822990 3.153005 5.825049 4.845590 2.128032 43 H 2.452441 6.815680 11.105720 6.150791 6.683452 44 H 8.043869 6.190930 6.756455 4.633708 3.130110 45 H 4.439283 8.714753 12.667113 7.041140 8.081612 46 H 4.898209 7.387448 10.111406 3.882248 5.891666 47 H 6.780241 10.858765 14.518130 8.493294 9.731411 48 H 7.108251 9.845583 12.366875 6.148378 8.026365 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.980023 2.254789 0.000000 9 N 7.612556 10.698029 12.768034 0.000000 10 C 3.203402 2.980924 4.424076 10.334336 0.000000 11 C 2.491434 4.471341 5.864657 10.046186 1.558374 12 C 3.551135 2.430202 3.603351 10.353359 1.548998 13 C 4.652180 3.361871 4.203305 11.780285 1.536037 14 C 3.034533 5.407034 6.926099 10.127944 2.553819 15 C 1.297429 4.929540 6.487642 8.869567 2.546990 16 C 5.509471 4.205455 4.389648 12.885852 2.574302 17 C 5.475757 3.644288 4.509865 12.167614 2.548415 18 C 1.379286 6.027074 7.802563 6.864832 4.411207 19 C 6.842348 5.099649 4.860055 14.184234 3.864217 20 C 6.815270 4.634699 4.967834 13.523843 3.842662 21 C 6.049122 2.199935 1.323611 12.300939 3.533924 22 C 2.314163 6.502322 7.985050 7.766143 4.791676 23 C 7.380643 5.253410 5.111330 14.449675 4.328429 24 C 2.458217 6.738720 8.669643 5.389339 5.515994 25 C 6.440687 1.321883 1.355364 11.802827 4.085029 26 C 3.736026 7.974307 9.821183 4.831788 6.818829 27 C 2.841342 6.461855 8.566287 4.832337 5.546902 28 C 4.873836 8.821026 10.747628 3.509329 7.912090 29 C 4.223939 7.475620 9.609769 3.509784 6.841081 30 C 5.069638 8.599614 10.652117 2.595178 7.922590 31 C 6.470778 9.730599 11.798743 1.159995 9.244075 32 H 3.327950 4.961059 5.978745 10.940139 2.140765 33 H 2.963730 2.720381 4.198924 9.368169 2.164692 34 H 3.990885 3.305023 3.917092 10.997611 2.197735 35 H 2.808398 5.334568 7.110486 9.347188 2.829942 36 H 4.068595 5.512341 6.830475 11.091652 2.771301 37 H 3.275024 6.411620 7.883652 10.194434 3.500352 38 H 3.769387 1.992604 4.082459 9.652693 1.934929 39 H 5.246960 3.539895 4.826320 11.463883 2.713422 40 H 7.577862 5.922495 5.387750 15.027262 4.725764 41 H 7.554750 5.218162 5.569260 13.929836 4.711396 42 H 6.375065 3.227743 2.152829 12.896988 3.924981 43 H 3.356721 7.350445 8.732451 7.730760 5.807832 44 H 7.161902 2.101101 2.150392 12.001493 4.923955 45 H 4.091007 8.430903 10.131220 5.633759 7.126047 46 H 2.472441 5.646782 7.817671 5.649994 4.744253 47 H 5.836498 9.802056 11.669216 3.492064 8.899973 48 H 4.856357 7.560138 9.748526 3.492508 7.154077 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075524 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166957 3.088393 1.393893 3.837930 4.492072 17 C 3.567080 3.638464 1.394848 3.628320 4.912653 18 C 3.672788 4.411621 5.890164 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.860998 5.831817 20 C 4.744649 4.798005 2.438514 4.689440 6.168603 21 C 4.829773 2.528393 3.456402 6.032852 5.414051 22 C 3.915460 4.551110 6.182001 4.770535 2.436317 23 C 5.075508 5.073312 2.792492 5.193671 6.529373 24 C 4.941022 5.523465 7.021081 5.352733 3.585955 25 C 5.612395 3.475155 4.082750 6.531268 6.171756 26 C 6.160052 6.702970 8.326554 6.588488 4.722504 27 C 5.225900 5.710174 7.008906 5.442205 4.126463 28 C 7.353929 7.816610 9.424303 7.674060 5.972486 29 C 6.587284 6.980543 8.277388 6.710085 5.511157 30 C 7.538319 7.938253 9.403750 7.727719 6.302813 31 C 8.919025 9.261883 10.705484 9.041720 7.719918 32 H 1.093368 2.820440 2.635099 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624548 34 H 2.746430 1.088995 2.863233 4.224681 3.072411 35 H 2.167554 4.191488 3.541531 1.090542 2.755610 36 H 2.171109 4.245528 2.704379 1.092563 3.447506 37 H 2.163676 4.706014 4.018085 1.092474 2.726290 38 H 3.224477 2.424249 2.713652 3.780721 3.754846 39 H 3.754692 3.880218 2.130412 3.633867 4.938891 40 H 5.160676 5.067999 3.424296 5.641544 6.474508 41 H 5.625715 5.706002 3.422494 5.392217 7.024278 42 H 4.987966 2.864162 3.752798 6.272082 5.569140 43 H 4.950313 5.421726 7.181568 5.813783 3.495954 44 H 6.467525 4.458264 4.880728 7.254566 7.021147 45 H 6.338557 6.920680 8.607351 6.861664 4.845960 46 H 4.582928 5.062992 6.147820 4.727767 3.726462 47 H 8.289248 8.742341 10.415581 8.629919 6.866058 48 H 7.054457 7.380056 8.513184 7.064658 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796717 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512282 4.146537 6.839066 4.231704 4.779628 22 C 6.655571 7.280651 1.367525 8.010995 8.550833 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900563 7.769793 1.475712 9.254080 9.142633 25 C 4.684469 4.172284 7.311647 5.295928 4.835145 26 C 9.124129 9.134326 2.510018 10.489403 10.501572 27 C 8.073752 7.529228 2.484027 9.380217 8.907350 28 C 10.313420 10.123088 3.780479 11.671386 11.503197 29 C 9.392540 8.694764 3.763652 10.680784 10.061233 30 C 10.435013 9.928206 4.269689 11.759731 11.305438 31 C 11.782747 11.147583 5.704849 13.092448 12.514351 32 H 2.751608 3.851142 4.310073 3.981719 4.821368 33 H 4.138241 4.472316 3.619748 5.461278 5.724281 34 H 2.923681 4.160075 4.698846 4.202638 5.157654 35 H 4.564350 3.834106 4.110073 5.586229 4.990224 36 H 3.375653 3.006523 5.356524 4.162625 3.855311 37 H 4.557287 4.631806 4.321661 5.525751 5.585545 38 H 3.997462 2.872344 4.913088 5.045457 4.186703 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647431 1.082440 3.409956 41 H 3.839260 2.163305 8.902048 3.399868 1.083115 42 H 3.413520 4.633182 7.090596 4.060034 5.146659 43 H 7.572860 8.317720 2.212360 8.918023 9.575065 44 H 5.568942 4.711317 8.037560 6.063937 5.265376 45 H 9.262040 9.535399 2.740325 10.627926 10.875490 46 H 7.296808 6.558432 2.673269 8.561109 7.928196 47 H 11.252775 11.158091 4.654791 12.618397 12.535917 48 H 9.717876 8.765485 4.630823 10.952273 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887881 0.000000 23 C 4.793412 8.844295 0.000000 24 C 7.843018 2.537891 9.783420 0.000000 25 C 2.091290 7.716076 5.337622 8.015734 0.000000 26 C 8.968697 3.031558 11.090656 1.400533 9.218980 27 C 7.911914 3.763490 9.721622 1.400282 7.722822 28 C 9.999157 4.411651 12.189205 2.421701 10.037990 29 C 9.059703 4.946479 10.951972 2.422021 8.678075 30 C 10.041097 5.207926 12.127720 2.794161 9.793669 31 C 11.273096 6.619130 13.399416 4.229344 10.874254 32 H 4.832731 4.221098 4.846605 5.693979 5.970468 33 H 3.238946 3.841587 6.110542 4.617484 3.884538 34 H 2.644526 4.519294 5.146413 5.957409 4.136241 35 H 6.343434 4.880627 5.735277 4.918602 6.513559 36 H 6.019885 5.791769 4.337519 6.413351 6.495723 37 H 6.910561 4.657006 5.955661 5.393442 7.551916 38 H 3.704654 5.656256 5.087349 5.588746 3.184478 39 H 4.595830 7.261606 3.369155 7.389786 4.182820 40 H 4.722241 8.516209 2.161390 9.973716 6.026522 41 H 5.584035 9.420637 2.144255 9.811982 5.308925 42 H 1.080325 6.935649 4.875519 8.213663 3.150650 43 H 7.626903 1.079885 9.814548 2.942674 8.520664 44 H 3.135550 8.553155 5.900945 8.605789 1.080411 45 H 9.184371 2.744552 11.344310 2.162202 9.659424 46 H 7.222128 4.025524 8.807350 2.146585 6.913882 47 H 10.899296 5.074798 13.184722 3.404352 11.000535 48 H 9.327081 5.884773 11.093228 3.404991 8.707517 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803830 6.149355 8.073742 7.527823 8.391052 33 H 5.757602 4.828405 6.832255 6.067005 6.965596 34 H 7.023566 6.362681 8.230841 7.672773 8.517505 35 H 6.212408 4.762323 7.163779 5.942891 7.048844 36 H 7.669826 6.423090 8.738898 7.661773 8.736556 37 H 6.492488 5.654669 7.606937 6.901296 7.786402 38 H 6.948226 5.177893 7.789910 6.254250 7.489517 39 H 8.782825 6.971207 9.663833 8.044078 9.336605 40 H 11.151024 10.207421 12.381739 11.535246 12.558781 41 H 11.193726 9.449261 12.122592 10.524522 11.819425 42 H 9.271009 8.448568 10.383655 9.653969 10.558291 43 H 2.929452 4.299336 4.257880 5.300034 5.282874 44 H 9.812790 8.162335 10.524519 8.998486 10.153327 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279985 3.311362 0.000000 34 H 9.881812 2.593475 1.778241 0.000000 35 H 8.298190 3.058453 4.283878 4.731157 0.000000 36 H 10.024258 2.492571 4.743948 4.530548 1.775879 37 H 9.105298 2.474347 4.898133 4.856640 1.774418 38 H 8.656533 4.034875 2.572726 3.479121 3.481585 39 H 10.487011 4.307082 4.508510 4.617223 3.520243 40 H 13.918211 4.511743 6.141408 4.678045 6.461723 41 H 12.964779 5.797380 6.571419 6.157458 5.546202 42 H 11.838528 4.756462 3.632034 2.540596 6.742332 43 H 6.622786 5.156422 4.671939 5.293538 5.938729 44 H 11.138741 6.907506 4.774811 5.187907 7.120414 45 H 4.583627 6.828193 6.012223 7.076428 6.644668 46 H 4.597344 5.589875 4.283437 5.827723 3.960774 47 H 2.675814 8.947572 7.746801 9.088845 8.163847 48 H 2.675812 8.060001 6.517779 8.175841 6.188206 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815739 0.000000 39 H 3.152706 4.691592 2.393513 0.000000 40 H 4.970403 6.179281 6.022935 4.948349 0.000000 41 H 4.520328 6.286952 4.733638 2.493934 4.298068 42 H 6.245947 7.042935 4.522036 5.253964 4.318946 43 H 6.830346 5.623615 6.644742 8.319433 9.355964 44 H 7.183449 8.308052 3.708320 4.557403 6.825457 45 H 7.949717 6.655141 7.500147 9.294539 11.201780 46 H 5.631637 5.100260 4.219344 5.944357 9.440619 47 H 9.706814 8.492882 8.836167 10.724668 13.291490 48 H 7.932206 7.349021 6.309666 8.009345 11.864019 41 42 43 44 45 41 H 0.000000 42 H 6.041790 0.000000 43 H 10.463840 7.606707 0.000000 44 H 5.539505 4.166573 9.360727 0.000000 45 H 11.637238 9.364784 2.295249 10.334963 0.000000 46 H 8.426136 7.828035 4.765982 7.323314 4.294927 47 H 13.175608 11.237192 4.714643 11.497321 2.454825 48 H 10.460089 10.014917 6.315965 8.904719 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238205584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817038557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3440 2643. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000526 -0.000003478 -0.000002315 2 9 0.000000394 -0.000002237 -0.000000463 3 9 -0.000000325 0.000002007 0.000000481 4 8 -0.000000144 0.000001624 0.000000663 5 7 0.000000356 -0.000001027 0.000003277 6 7 0.000000004 -0.000000327 -0.000001581 7 7 -0.000000005 0.000000752 0.000004042 8 7 0.000000431 -0.000000692 0.000005721 9 7 -0.000000271 0.000001963 -0.000000577 10 6 -0.000000075 0.000000180 0.000000146 11 6 0.000000036 -0.000000365 -0.000001716 12 6 0.000000354 -0.000001460 0.000001565 13 6 -0.000000109 0.000000695 0.000000274 14 6 -0.000000255 0.000001196 -0.000003039 15 6 0.000000256 -0.000001298 -0.000001897 16 6 -0.000000001 -0.000000612 0.000000065 17 6 -0.000000393 0.000002352 0.000000573 18 6 0.000000116 -0.000001625 -0.000001998 19 6 0.000000139 -0.000000160 0.000000075 20 6 -0.000000561 0.000002882 0.000000697 21 6 0.000000098 -0.000001527 0.000004193 22 6 0.000000507 -0.000003199 -0.000002089 23 6 -0.000000279 0.000001591 0.000000294 24 6 0.000000085 -0.000000760 -0.000001580 25 6 -0.000000129 0.000000507 0.000005541 26 6 0.000000319 -0.000001781 -0.000001995 27 6 -0.000000148 0.000000889 -0.000000817 28 6 0.000000243 -0.000001028 -0.000001858 29 6 -0.000000291 0.000001624 -0.000000566 30 6 -0.000000163 0.000000583 -0.000000960 31 6 -0.000000366 0.000001284 -0.000000757 32 1 0.000000185 -0.000001368 -0.000002206 33 1 0.000000302 -0.000001486 0.000001616 34 1 0.000000467 -0.000002568 0.000001109 35 1 -0.000000427 0.000002169 -0.000002742 36 1 -0.000000367 0.000001744 -0.000003047 37 1 -0.000000217 0.000000708 -0.000004432 38 1 -0.000000307 0.000001827 0.000001909 39 1 -0.000000603 0.000003382 0.000000788 40 1 0.000000179 -0.000001156 -0.000000199 41 1 -0.000000701 0.000004219 0.000000950 42 1 0.000000615 -0.000002895 0.000003747 43 1 0.000000730 -0.000004356 -0.000002273 44 1 -0.000000130 0.000001600 0.000006591 45 1 0.000000483 -0.000003113 -0.000002633 46 1 -0.000000301 0.000001669 -0.000000435 47 1 0.000000254 -0.000001864 -0.000002178 48 1 -0.000000513 0.000002935 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006591 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000043 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.14D-11 DEPred=-6.36D-12 R= 3.36D+00 Trust test= 3.36D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.93774164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 -0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35576 0.00000 0.00000 -0.00001 -0.00001 1.35575 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00001 0.00001 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12153 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97337 0.00000 0.00000 0.00001 0.00001 1.97338 D14 -2.22346 -0.00000 0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17485 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06358 0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96994 -0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16520 0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17095 D66 0.95996 0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10474 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02618 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 0.00000 0.00000 0.00005 0.00005 -2.92627 D90 0.21690 0.00000 0.00000 0.00005 0.00005 0.21695 D91 0.22994 0.00000 0.00000 0.00005 0.00005 0.22999 D92 -2.91002 0.00000 0.00000 0.00005 0.00005 -2.90997 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.895133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701270 2.596200 2 9 0 -3.549680 -0.999943 1.766496 3 9 0 -6.991856 -0.956897 -1.399007 4 8 0 -0.814830 0.236512 -1.265618 5 7 0 -2.119234 2.019139 0.700678 6 7 0 1.555785 -1.052668 0.249856 7 7 0 -1.848962 2.725765 -0.421596 8 7 0 -3.658808 3.572159 0.623465 9 7 0 8.633198 0.990251 -1.670489 10 6 0 -1.514159 -0.222356 -0.134564 11 6 0 -0.878711 -1.580830 0.288851 12 6 0 -1.367230 0.817531 1.004050 13 6 0 -2.998764 -0.433029 -0.467693 14 6 0 -0.818964 -2.561859 -0.886508 15 6 0 0.489514 -1.408366 0.897828 16 6 0 -3.943040 -0.806158 0.487323 17 6 0 -3.470918 -0.247444 -1.767012 18 6 0 2.659044 -0.984251 1.074821 19 6 0 -5.286132 -0.988483 0.208134 20 6 0 -4.810074 -0.419756 -2.100278 21 6 0 -3.203836 2.529773 1.300501 22 6 0 2.417614 -1.300350 2.383224 23 6 0 -5.695391 -0.787372 -1.100669 24 6 0 3.954098 -0.573981 0.498419 25 6 0 -2.799298 3.644588 -0.422006 26 6 0 5.152288 -0.726630 1.207314 27 6 0 3.990537 -0.016972 -0.785794 28 6 0 6.357725 -0.323949 0.655556 29 6 0 5.190575 0.387212 -1.349125 30 6 0 6.379787 0.236092 -0.627256 31 6 0 7.625990 0.652890 -1.204326 32 1 0 -1.530188 -1.997606 1.061721 33 1 0 -0.313086 1.081630 1.107584 34 1 0 -1.735278 0.429395 1.952628 35 1 0 -0.160358 -2.178895 -1.666802 36 1 0 -1.815126 -2.714664 -1.308416 37 1 0 -0.436401 -3.527066 -0.546625 38 1 0 -1.012756 1.183308 -1.366088 39 1 0 -2.758124 0.033424 -2.532437 40 1 0 -5.983029 -1.274995 0.985259 41 1 0 -5.163976 -0.273255 -3.113407 42 1 0 -3.613191 2.120668 2.212731 43 1 0 3.102533 -1.307172 3.218084 44 1 0 -2.866915 4.390547 -1.200633 45 1 0 5.152797 -1.174289 2.194846 46 1 0 3.064254 0.097224 -1.336107 47 1 0 7.280730 -0.446932 1.210454 48 1 0 5.210233 0.820144 -2.342796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755391 4.676627 0.000000 4 O 4.599875 4.266373 6.292667 0.000000 5 N 5.073750 3.506707 6.083413 2.957287 0.000000 6 N 2.560114 5.326232 8.705750 3.094909 4.810925 7 N 5.960637 4.643392 6.400523 2.824568 1.353465 8 N 7.159260 4.714079 5.975948 4.773194 2.188177 9 N 9.348025 12.813909 15.748251 9.486690 11.058745 10 C 3.851062 2.891715 5.669526 1.406735 2.467396 11 C 2.834480 3.107241 6.372496 2.392318 3.829919 12 C 3.663071 2.940684 6.368649 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419615 2.855134 14 C 3.920861 4.115194 6.398683 2.823937 5.019502 15 C 1.745042 4.151684 7.839016 3.014537 4.311869 16 C 5.234253 1.352246 3.588348 3.734389 3.369583 17 C 6.251327 3.613604 3.610506 2.745981 3.613024 18 C 2.534341 6.247153 9.962954 4.362995 5.656172 19 C 6.542591 2.333214 2.343799 4.864678 4.395182 20 C 7.400048 4.108181 2.353821 4.133922 4.586304 21 C 5.942898 3.577101 5.813202 4.189434 1.340483 22 C 1.715558 6.006596 10.146987 5.111231 5.867960 23 C 7.497707 3.587464 1.341106 4.989531 4.889811 24 C 3.981609 7.622083 11.115788 5.148922 6.606855 25 C 7.097834 5.188861 6.301249 4.032961 2.089257 26 C 4.705625 8.724198 12.422808 6.530661 7.789157 27 C 4.968939 8.020928 11.039585 4.835911 6.609436 28 C 6.079612 9.992389 13.521581 7.446514 8.794938 29 C 6.287199 9.382076 12.256456 6.007876 7.765191 30 C 6.759434 10.288448 13.446920 7.222882 8.784989 31 C 8.190469 11.681321 14.707506 8.451307 10.023227 32 H 2.775271 2.360167 6.080138 3.304471 4.075729 33 H 3.334505 3.904184 7.419202 2.568669 2.075251 34 H 3.346099 2.317262 6.386460 3.352840 2.059632 35 H 4.387971 4.966384 6.945096 2.534458 5.202466 36 H 4.787570 3.924797 5.467767 3.116386 5.151488 37 H 3.827525 4.629188 7.092694 3.850283 5.928581 38 H 5.212924 4.584283 6.350685 0.972467 2.488861 39 H 6.458474 4.491685 4.493315 2.328619 3.847633 40 H 6.949001 2.570442 2.608379 5.836212 5.085392 41 H 8.352868 5.191095 2.597629 4.752815 5.391916 42 H 5.822987 3.152994 5.825069 4.845593 2.128032 43 H 2.452441 6.815676 11.105715 6.150795 6.683452 44 H 8.043880 6.190913 6.756453 4.633711 3.130110 45 H 4.439284 8.714757 12.667108 7.041147 8.081643 46 H 4.898205 7.387425 10.111403 3.882224 5.891587 47 H 6.780242 10.858765 14.518128 8.493298 9.731428 48 H 7.108248 9.845561 12.366874 6.148360 8.026295 6 7 8 9 10 6 N 0.000000 7 N 5.130273 0.000000 8 N 6.980013 2.254789 0.000000 9 N 7.612557 10.698010 12.768002 0.000000 10 C 3.203397 2.980922 4.424078 10.334328 0.000000 11 C 2.491434 4.471341 5.864657 10.046187 1.558373 12 C 3.551122 2.430203 3.603352 10.353336 1.548998 13 C 4.652176 3.361867 4.203309 11.780280 1.536038 14 C 3.034537 5.407033 6.926103 10.127955 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509468 4.205446 4.389645 12.885845 2.574302 17 C 5.475754 3.644292 4.509883 12.167614 2.548415 18 C 1.379286 6.027073 7.802554 6.864831 4.411204 19 C 6.842344 5.099641 4.860056 14.184229 3.864217 20 C 6.815267 4.634702 4.967854 13.523845 3.842662 21 C 6.049109 2.199935 1.323611 12.300906 3.533926 22 C 2.314163 6.502329 7.985048 7.766140 4.791676 23 C 7.380640 5.253408 5.111342 14.449675 4.328429 24 C 2.458217 6.738713 8.669627 5.389338 5.515989 25 C 6.440680 1.321883 1.355364 11.802804 4.085029 26 C 3.736022 7.974326 9.821195 4.831787 6.818830 27 C 2.841347 6.461810 8.566232 4.832338 5.546887 28 C 4.873834 8.821039 10.747633 3.509328 7.912090 29 C 4.223943 7.475575 9.609712 3.509785 6.841066 30 C 5.069638 8.599598 10.652090 2.595178 7.922582 31 C 6.470778 9.730581 11.798713 1.159995 9.244067 32 H 3.327951 4.961057 5.978744 10.940141 2.140764 33 H 2.963714 2.720384 4.198924 9.368140 2.164691 34 H 3.990869 3.305023 3.917091 10.997583 2.197736 35 H 2.808401 5.334568 7.110492 9.347199 2.829943 36 H 4.068597 5.512337 6.830480 11.091662 2.771301 37 H 3.275032 6.411619 7.883654 10.194452 3.500352 38 H 3.769385 1.992606 4.082464 9.652687 1.934928 39 H 5.246957 3.539905 4.826344 11.463886 2.713423 40 H 7.577859 5.922485 5.387745 15.027256 4.725764 41 H 7.554747 5.218169 5.569286 13.929841 4.711396 42 H 6.375049 3.227743 2.152829 12.896949 3.924983 43 H 3.356721 7.350453 8.732448 7.730754 5.807833 44 H 7.161898 2.101101 2.150393 12.001474 4.923954 45 H 4.090999 8.430944 10.131258 5.633759 7.126053 46 H 2.472450 5.646702 7.817586 5.649996 4.744228 47 H 5.836494 9.802084 11.669238 3.492062 8.899976 48 H 4.856363 7.560069 9.748445 3.492510 7.154058 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910893 3.075525 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837935 4.492071 17 C 3.567075 3.638469 1.394848 3.628314 4.912650 18 C 3.672787 4.411612 5.890161 4.293274 2.217671 19 C 4.447780 4.387819 2.448943 4.861002 5.831814 20 C 4.744644 4.798010 2.438515 4.689435 6.168599 21 C 4.829772 2.528394 3.456408 6.032855 5.414047 22 C 3.915459 4.551108 6.182000 4.770533 2.436316 23 C 5.075505 5.073315 2.792492 5.193670 6.529370 24 C 4.941022 5.523450 7.021078 5.352738 3.585954 25 C 5.612395 3.475155 4.082748 6.531269 6.171757 26 C 6.160047 6.702975 8.326554 6.588475 4.722500 27 C 5.225905 5.710131 7.008896 5.442232 4.126466 28 C 7.353926 7.816608 9.424303 7.674052 5.972484 29 C 6.587289 6.980502 8.277378 6.710111 5.511159 30 C 7.538319 7.938231 9.403745 7.727727 6.302813 31 C 8.919026 9.261860 10.705478 9.041730 7.719918 32 H 1.093368 2.820440 2.635095 2.149376 2.110275 33 H 2.842349 1.091645 3.462450 4.184176 2.624546 34 H 2.746428 1.088995 2.863237 4.224680 3.072404 35 H 2.167554 4.191487 3.541534 1.090542 2.755608 36 H 2.171109 4.245528 2.704380 1.092563 3.447505 37 H 2.163675 4.706013 4.018084 1.092474 2.726289 38 H 3.224477 2.424252 2.713649 3.780718 3.754851 39 H 3.754687 3.880225 2.130412 3.633857 4.938889 40 H 5.160677 5.067999 3.424297 5.641550 6.474507 41 H 5.625709 5.706009 3.422495 5.392208 7.024274 42 H 4.987965 2.864161 3.752807 6.272085 5.569132 43 H 4.950313 5.421724 7.181567 5.813781 3.495954 44 H 6.467524 4.458265 4.880725 7.254566 7.021150 45 H 6.338547 6.920701 8.607354 6.861634 4.845953 46 H 4.582938 5.062927 6.147805 4.727816 3.726467 47 H 8.289243 8.742350 10.415583 8.629902 6.866054 48 H 7.054465 7.380001 8.513172 7.064696 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630565 6.796715 0.000000 19 C 1.383865 2.783045 7.992308 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512281 4.146553 6.839054 4.231708 4.779647 22 C 6.655568 7.280650 1.367525 8.010991 8.550831 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900558 7.769791 1.475712 9.254076 9.142632 25 C 4.684460 4.172293 7.311645 5.295920 4.835153 26 C 9.124128 9.134326 2.510017 10.489401 10.501571 27 C 8.073740 7.529224 2.484027 9.380208 8.907348 28 C 10.313418 10.123088 3.780479 11.671383 11.503196 29 C 9.392529 8.694761 3.763652 10.680776 10.061232 30 C 10.435005 9.928204 4.269688 11.759725 11.305437 31 C 11.782740 11.147582 5.704848 13.092442 12.514351 32 H 2.751607 3.851134 4.310073 3.981715 4.821359 33 H 4.138241 4.472320 3.619737 5.461279 5.724285 34 H 2.923683 4.160081 4.698831 4.202642 5.157662 35 H 4.564356 3.834104 4.110073 5.586235 4.990224 36 H 3.375661 3.006514 5.356524 4.162631 3.855303 37 H 4.557292 4.631798 4.321663 5.525753 5.585537 38 H 3.997459 2.872343 4.913092 5.045453 4.186702 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647426 1.082440 3.409955 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413524 4.633201 7.090579 4.060045 5.146681 43 H 7.572858 8.317719 2.212360 8.918018 9.575063 44 H 5.568931 4.711324 8.037560 6.063927 5.265382 45 H 9.262042 9.535398 2.740324 10.627925 10.875487 46 H 7.296791 6.558425 2.673268 8.561097 7.928194 47 H 11.252776 11.158092 4.654791 12.618396 12.535917 48 H 9.717862 8.765481 4.630822 10.952262 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887875 0.000000 23 C 4.793425 8.844292 0.000000 24 C 7.842999 2.537890 9.783417 0.000000 25 C 2.091291 7.716080 5.337622 8.015726 0.000000 26 C 8.968704 3.031561 11.090654 1.400533 9.219000 27 C 7.911860 3.763485 9.721618 1.400282 7.722773 28 C 9.999156 4.411652 12.189204 2.421700 10.038003 29 C 9.059648 4.946474 10.951969 2.422021 8.678025 30 C 10.041068 5.207923 12.127717 2.794161 9.793650 31 C 11.273065 6.619127 13.399414 4.229344 10.874232 32 H 4.832730 4.221099 4.846598 5.693980 5.970465 33 H 3.238946 3.841589 6.110545 4.617465 3.884540 34 H 2.644526 4.519286 5.146420 5.957389 4.136241 35 H 6.343438 4.880624 5.735279 4.918605 6.513562 36 H 6.019890 5.791768 4.337518 6.413355 6.495722 37 H 6.910562 4.657003 5.955658 5.393450 7.551916 38 H 3.704659 5.656265 5.087347 5.588746 3.184482 39 H 4.595850 7.261607 3.369154 7.389786 4.182837 40 H 4.722240 8.516205 2.161390 9.973711 6.026511 41 H 5.584058 9.420635 2.144255 9.811981 5.308939 42 H 1.080325 6.935636 4.875538 8.213639 3.150650 43 H 7.626897 1.079885 9.814544 2.942671 8.520669 44 H 3.135550 8.553162 5.900942 8.605784 1.080411 45 H 9.184402 2.744559 11.344307 2.162202 9.659467 46 H 7.222046 4.025516 8.807344 2.146585 6.913799 47 H 10.899311 5.074801 13.184722 3.404352 11.000565 48 H 9.327004 5.884767 11.093224 3.404991 8.707440 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149360 8.073740 7.527827 8.391052 33 H 5.757609 4.828351 6.832254 6.066953 6.965569 34 H 7.023564 6.362637 8.230834 7.672730 8.517480 35 H 6.212393 4.762354 7.163768 5.942920 7.048852 36 H 7.669813 6.423114 8.738890 7.661797 8.736564 37 H 6.492471 5.654709 7.606927 6.901335 7.786416 38 H 6.948239 5.177871 7.789920 6.254228 7.489511 39 H 8.782826 6.971206 9.663835 8.044078 9.336605 40 H 11.151022 10.207412 12.381736 11.535237 12.558774 41 H 11.193725 9.449262 12.122592 10.524524 11.819426 42 H 9.271009 8.448511 10.383647 9.653910 10.558256 43 H 2.929458 4.299326 4.257882 5.300025 5.282869 44 H 9.812814 8.162288 10.524537 8.998437 10.153312 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279957 3.311365 0.000000 34 H 9.881784 2.593475 1.778241 0.000000 35 H 8.298199 3.058453 4.283873 4.731155 0.000000 36 H 10.024267 2.492571 4.743946 4.530550 1.775879 37 H 9.105315 2.474347 4.898131 4.856637 1.774418 38 H 8.656526 4.034874 2.572728 3.479123 3.481584 39 H 10.487013 4.307073 4.508514 4.617230 3.520237 40 H 13.918205 4.511741 6.141408 4.678048 6.461730 41 H 12.964782 5.797369 6.571424 6.157466 5.546199 42 H 11.838491 4.756460 3.632031 2.540594 6.742335 43 H 6.622781 5.156423 4.671941 5.293530 5.938726 44 H 11.138723 6.907503 4.774814 5.187908 7.120417 45 H 4.583627 6.828185 6.012253 7.076444 6.644635 46 H 4.597344 5.589883 4.283352 5.827660 3.960833 47 H 2.675813 8.947568 7.746813 9.088849 8.163828 48 H 2.675813 8.060008 6.517711 8.175786 6.188251 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980114 4.815738 0.000000 39 H 3.152690 4.691581 2.393515 0.000000 40 H 4.970413 6.179285 6.022931 4.948348 0.000000 41 H 4.520316 6.286940 4.733638 2.493933 4.298068 42 H 6.245954 7.042935 4.522041 5.253984 4.318952 43 H 6.830344 5.623612 6.644752 8.319434 9.355959 44 H 7.183446 8.308052 3.708323 4.557419 6.825442 45 H 7.949689 6.655100 7.500171 9.294538 11.201779 46 H 5.631681 5.100328 4.219299 5.944355 9.440606 47 H 9.706797 8.492859 8.836184 10.724670 13.291489 48 H 7.932243 7.349077 6.309631 8.009345 11.864007 41 42 43 44 45 41 H 0.000000 42 H 6.041816 0.000000 43 H 10.463839 7.606693 0.000000 44 H 5.539517 4.166574 9.360736 0.000000 45 H 11.637234 9.364807 2.295269 10.335011 0.000000 46 H 8.426138 7.827953 4.765969 7.323232 4.294926 47 H 13.175607 11.237199 4.714650 11.497357 2.454827 48 H 10.460094 10.014839 6.315953 8.904641 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9243202606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8822035466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000003506 -0.000002384 2 9 0.000000343 -0.000002273 -0.000000299 3 9 -0.000000419 0.000002015 0.000000435 4 8 -0.000000457 0.000001764 0.000000521 5 7 -0.000000041 -0.000000914 0.000003322 6 7 0.000000026 -0.000000579 -0.000001576 7 7 0.000000071 0.000000387 0.000004052 8 7 0.000000086 -0.000001030 0.000005508 9 7 -0.000000525 0.000001866 -0.000000525 10 6 -0.000000043 0.000000226 0.000000353 11 6 0.000000038 -0.000000370 -0.000001821 12 6 0.000000238 -0.000001262 0.000001331 13 6 -0.000000114 0.000000683 0.000000102 14 6 -0.000000272 0.000001083 -0.000003152 15 6 0.000000157 -0.000001135 -0.000001771 16 6 0.000000273 -0.000000513 -0.000000046 17 6 -0.000000404 0.000002461 0.000000611 18 6 0.000000265 -0.000001379 -0.000001625 19 6 -0.000000190 -0.000000160 -0.000000119 20 6 -0.000000443 0.000002846 0.000000664 21 6 0.000000698 -0.000001569 0.000004222 22 6 0.000000597 -0.000003313 -0.000002159 23 6 -0.000000126 0.000001555 0.000000555 24 6 0.000000191 -0.000000879 -0.000001508 25 6 0.000000120 0.000000771 0.000005856 26 6 0.000000258 -0.000001724 -0.000002109 27 6 -0.000000207 0.000000927 -0.000000881 28 6 -0.000000052 -0.000001145 -0.000001718 29 6 -0.000000218 0.000001537 -0.000000476 30 6 -0.000000101 0.000000678 -0.000001177 31 6 -0.000000041 0.000001428 -0.000000801 32 1 0.000000256 -0.000001456 -0.000002103 33 1 0.000000301 -0.000001480 0.000001617 34 1 0.000000445 -0.000002526 0.000001049 35 1 -0.000000457 0.000002167 -0.000002673 36 1 -0.000000368 0.000001730 -0.000003051 37 1 -0.000000210 0.000000685 -0.000004460 38 1 -0.000000235 0.000001778 0.000001915 39 1 -0.000000508 0.000003418 0.000000830 40 1 0.000000242 -0.000001177 -0.000000165 41 1 -0.000000733 0.000004227 0.000000947 42 1 0.000000507 -0.000002801 0.000003746 43 1 0.000000706 -0.000004369 -0.000002380 44 1 -0.000000164 0.000001654 0.000006547 45 1 0.000000473 -0.000003052 -0.000002571 46 1 -0.000000304 0.000001625 -0.000000481 47 1 0.000000305 -0.000001815 -0.000002112 48 1 -0.000000510 0.000002912 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006547 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000055 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 3.32D-11 DEPred=-1.90D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.01709398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75744 0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35575 -0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02795 D11 1.05841 -0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 0.00000 -0.00000 -0.00000 1.97337 D14 -2.22345 -0.00000 0.00000 -0.00000 -0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 0.00000 0.00000 -0.00001 -0.00001 0.06358 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00001 -1.99929 D52 -0.96993 -0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16521 -0.00000 0.00000 -0.00001 -0.00001 2.16520 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.93000 D64 -1.22226 -0.00000 0.00000 -0.00001 -0.00001 -1.22227 D65 -2.17095 -0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95997 -0.00000 0.00000 -0.00001 -0.00001 0.95996 D67 -0.10474 -0.00000 0.00000 -0.00001 -0.00001 -0.10475 D68 3.02618 -0.00000 0.00000 -0.00001 -0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92627 -0.00000 0.00000 -0.00004 -0.00004 -2.92631 D90 0.21695 -0.00000 0.00000 -0.00004 -0.00004 0.21691 D91 0.22999 -0.00000 0.00000 -0.00005 -0.00005 0.22995 D92 -2.90997 -0.00000 0.00000 -0.00005 -0.00005 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.681170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701263 2.596199 2 9 0 -3.549683 -0.999969 1.766489 3 9 0 -6.991854 -0.956889 -1.399018 4 8 0 -0.814832 0.236526 -1.265609 5 7 0 -2.119247 2.019135 0.700692 6 7 0 1.555789 -1.052667 0.249855 7 7 0 -1.848967 2.725771 -0.421575 8 7 0 -3.658827 3.572148 0.623474 9 7 0 8.633205 0.990228 -1.670504 10 6 0 -1.514160 -0.222352 -0.134559 11 6 0 -0.878707 -1.580827 0.288848 12 6 0 -1.367240 0.817529 1.004060 13 6 0 -2.998765 -0.433027 -0.467692 14 6 0 -0.818958 -2.561849 -0.886516 15 6 0 0.489517 -1.408361 0.897827 16 6 0 -3.943041 -0.806169 0.487318 17 6 0 -3.470917 -0.247425 -1.767009 18 6 0 2.659048 -0.984248 1.074821 19 6 0 -5.286132 -0.988494 0.208125 20 6 0 -4.810072 -0.419735 -2.100280 21 6 0 -3.203855 2.529761 1.300509 22 6 0 2.417616 -1.300345 2.383223 23 6 0 -5.695389 -0.787366 -1.100676 24 6 0 3.954102 -0.573982 0.498416 25 6 0 -2.799307 3.644590 -0.421986 26 6 0 5.152287 -0.726585 1.207331 27 6 0 3.990549 -0.017025 -0.785819 28 6 0 6.357724 -0.323910 0.655571 29 6 0 5.190588 0.387152 -1.349153 30 6 0 6.379794 0.236079 -0.627264 31 6 0 7.625998 0.652871 -1.204336 32 1 0 -1.530182 -1.997610 1.061717 33 1 0 -0.313097 1.081631 1.107602 34 1 0 -1.735292 0.429386 1.952635 35 1 0 -0.160355 -2.178878 -1.666809 36 1 0 -1.815120 -2.714655 -1.308424 37 1 0 -0.436391 -3.527056 -0.546639 38 1 0 -1.012755 1.183324 -1.366070 39 1 0 -2.758122 0.033455 -2.532429 40 1 0 -5.983028 -1.275017 0.985245 41 1 0 -5.163974 -0.273221 -3.113406 42 1 0 -3.613218 2.120649 2.212732 43 1 0 3.102534 -1.307169 3.218085 44 1 0 -2.866920 4.390554 -1.200609 45 1 0 5.152791 -1.174200 2.194884 46 1 0 3.064271 0.097136 -1.336148 47 1 0 7.280724 -0.446856 1.210486 48 1 0 5.210251 0.820044 -2.342841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599872 4.266374 6.292665 0.000000 5 N 5.073746 3.506716 6.083404 2.957285 0.000000 6 N 2.560113 5.326236 8.705754 3.094915 4.810936 7 N 5.960628 4.643403 6.400521 2.824565 1.353465 8 N 7.159257 4.714090 5.975928 4.773187 2.188177 9 N 9.348027 12.813920 15.748252 9.486697 11.058772 10 C 3.851059 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107238 6.372500 2.392319 3.829919 12 C 3.663067 2.940689 6.368644 2.407097 1.449622 13 C 5.014812 2.369916 4.133589 2.419614 2.855131 14 C 3.920865 4.115187 6.398687 2.823939 5.019502 15 C 1.745041 4.151685 7.839020 3.014537 4.311872 16 C 5.234254 1.352246 3.588348 3.734388 3.369584 17 C 6.251328 3.613604 3.610506 2.745978 3.613012 18 C 2.534341 6.247159 9.962958 4.362997 5.656181 19 C 6.542594 2.333214 2.343800 4.864677 4.395181 20 C 7.400051 4.108181 2.353821 4.133920 4.586291 21 C 5.942896 3.577111 5.813185 4.189429 1.340483 22 C 1.715558 6.006600 10.146992 5.111230 5.867962 23 C 7.497710 3.587463 1.341107 4.989528 4.889803 24 C 3.981610 7.622090 11.115792 5.148927 6.606871 25 C 7.097827 5.188874 6.301242 4.032957 2.089256 26 C 4.705625 8.724200 12.422812 6.530661 7.789150 27 C 4.968942 8.020944 11.039589 4.835925 6.609483 28 C 6.079612 9.992393 13.521584 7.446515 8.794938 29 C 6.287202 9.382092 12.256460 6.007890 7.765237 30 C 6.759436 10.288459 13.446923 7.222890 8.785013 31 C 8.190471 11.681332 14.707509 8.451314 10.023253 32 H 2.775270 2.360165 6.080147 3.304472 4.075731 33 H 3.334497 3.904187 7.419198 2.568671 2.075251 34 H 3.346099 2.317266 6.386453 3.352840 2.059632 35 H 4.387976 4.966378 6.945096 2.534458 5.202464 36 H 4.787573 3.924786 5.467771 3.116389 5.151486 37 H 3.827533 4.629182 7.092701 3.850284 5.928582 38 H 5.212915 4.584288 6.350686 0.972467 2.488857 39 H 6.458474 4.491685 4.493316 2.328615 3.847617 40 H 6.949004 2.570441 2.608380 5.836211 5.085393 41 H 8.352871 5.191096 2.597628 4.752812 5.391902 42 H 5.822991 3.153002 5.825046 4.845590 2.128032 43 H 2.452441 6.815680 11.105720 6.150794 6.683454 44 H 8.043872 6.190927 6.756448 4.633707 3.130110 45 H 4.439283 8.714754 12.667113 7.041143 8.081617 46 H 4.898209 7.387447 10.111408 3.882248 5.891660 47 H 6.780240 10.858765 14.518131 8.493297 9.731415 48 H 7.108251 9.845582 12.366878 6.148378 8.026360 6 7 8 9 10 6 N 0.000000 7 N 5.130280 0.000000 8 N 6.980023 2.254789 0.000000 9 N 7.612557 10.698031 12.768034 0.000000 10 C 3.203402 2.980923 4.424075 10.334336 0.000000 11 C 2.491434 4.471341 5.864656 10.046186 1.558374 12 C 3.551134 2.430202 3.603351 10.353358 1.548997 13 C 4.652181 3.361869 4.203302 11.780285 1.536037 14 C 3.034534 5.407034 6.926099 10.127945 2.553819 15 C 1.297429 4.929541 6.487642 8.869567 2.546991 16 C 5.509471 4.205453 4.389644 12.885852 2.574302 17 C 5.475758 3.644285 4.509862 12.167615 2.548415 18 C 1.379286 6.027075 7.802564 6.864831 4.411208 19 C 6.842349 5.099646 4.860050 14.184235 3.864217 20 C 6.815271 4.634695 4.967829 13.523845 3.842662 21 C 6.049121 2.199935 1.323611 12.300938 3.533923 22 C 2.314163 6.502325 7.985052 7.766142 4.791677 23 C 7.380644 5.253406 5.111325 14.449677 4.328429 24 C 2.458217 6.738721 8.669644 5.389338 5.515995 25 C 6.440687 1.321883 1.355364 11.802828 4.085029 26 C 3.736026 7.974312 9.821187 4.831788 6.818830 27 C 2.841343 6.461853 8.566284 4.832337 5.546902 28 C 4.873836 8.821030 10.747632 3.509329 7.912091 29 C 4.223940 7.475618 9.609766 3.509783 6.841080 30 C 5.069638 8.599615 10.652118 2.595178 7.922590 31 C 6.470778 9.730601 11.798743 1.159995 9.244076 32 H 3.327950 4.961059 5.978745 10.940139 2.140765 33 H 2.963729 2.720381 4.198924 9.368166 2.164692 34 H 3.990883 3.305023 3.917091 10.997609 2.197735 35 H 2.808398 5.334567 7.110486 9.347189 2.829942 36 H 4.068595 5.512340 6.830474 11.091653 2.771301 37 H 3.275025 6.411619 7.883652 10.194434 3.500353 38 H 3.769388 1.992603 4.082458 9.652695 1.934929 39 H 5.246961 3.539892 4.826318 11.463885 2.713422 40 H 7.577863 5.922492 5.387745 15.027262 4.725764 41 H 7.554752 5.218159 5.569255 13.929839 4.711396 42 H 6.375065 3.227744 2.152828 12.896986 3.924981 43 H 3.356721 7.350448 8.732453 7.730760 5.807832 44 H 7.161903 2.101101 2.150392 12.001496 4.923954 45 H 4.091006 8.430910 10.131227 5.633760 7.126048 46 H 2.472442 5.646775 7.817664 5.649994 4.744251 47 H 5.836497 9.802063 11.669222 3.492065 8.899974 48 H 4.856358 7.560134 9.748521 3.492508 7.154077 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528205 0.000000 14 C 1.532141 3.910894 3.075525 0.000000 15 C 1.507526 2.900589 3.870921 2.495300 0.000000 16 C 3.166958 3.088393 1.393893 3.837932 4.492073 17 C 3.567080 3.638463 1.394848 3.628321 4.912653 18 C 3.672788 4.411621 5.890164 4.293273 2.217671 19 C 4.447782 4.387818 2.448943 4.861000 5.831817 20 C 4.744649 4.798004 2.438514 4.689442 6.168603 21 C 4.829773 2.528394 3.456401 6.032852 5.414051 22 C 3.915460 4.551111 6.182002 4.770535 2.436317 23 C 5.075508 5.073311 2.792492 5.193672 6.529373 24 C 4.941022 5.523465 7.021082 5.352734 3.585955 25 C 5.612395 3.475155 4.082748 6.531268 6.171757 26 C 6.160051 6.702972 8.326555 6.588487 4.722503 27 C 5.225901 5.710170 7.008906 5.442208 4.126464 28 C 7.353929 7.816610 9.424304 7.674059 5.972486 29 C 6.587285 6.980540 8.277388 6.710088 5.511157 30 C 7.538319 7.938252 9.403751 7.727720 6.302813 31 C 8.919026 9.261882 10.705485 9.041721 7.719918 32 H 1.093368 2.820441 2.635100 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624549 34 H 2.746431 1.088995 2.863233 4.224681 3.072411 35 H 2.167554 4.191488 3.541532 1.090542 2.755610 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163676 4.706015 4.018086 1.092474 2.726290 38 H 3.224477 2.424249 2.713651 3.780721 3.754848 39 H 3.754692 3.880217 2.130411 3.633867 4.938892 40 H 5.160677 5.067998 3.424296 5.641547 6.474509 41 H 5.625716 5.706001 3.422494 5.392218 7.024278 42 H 4.987966 2.864163 3.752798 6.272082 5.569140 43 H 4.950313 5.421727 7.181568 5.813783 3.495954 44 H 6.467524 4.458264 4.880726 7.254565 7.021148 45 H 6.338556 6.920683 8.607352 6.861660 4.845959 46 H 4.582930 5.062986 6.147820 4.727773 3.726463 47 H 8.289247 8.742343 10.415582 8.629917 6.866057 48 H 7.054458 7.380051 8.513185 7.064662 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796718 0.000000 19 C 1.383866 2.783046 7.992313 0.000000 20 C 2.756217 1.390718 8.135582 2.424634 0.000000 21 C 3.512280 4.146535 6.839066 4.231702 4.779626 22 C 6.655571 7.280652 1.367525 8.010995 8.550833 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900563 7.769794 1.475712 9.254081 9.142634 25 C 4.684466 4.172281 7.311649 5.295924 4.835140 26 C 9.124129 9.134327 2.510018 10.489404 10.501573 27 C 8.073752 7.529229 2.484028 9.380217 8.907351 28 C 10.313421 10.123089 3.780479 11.671386 11.503198 29 C 9.392540 8.694766 3.763652 10.680785 10.061235 30 C 10.435013 9.928207 4.269689 11.759731 11.305440 31 C 11.782748 11.147585 5.704849 13.092449 12.514353 32 H 2.751609 3.851142 4.310072 3.981720 4.821368 33 H 4.138241 4.472316 3.619748 5.461277 5.724281 34 H 2.923681 4.160075 4.698845 4.202638 5.157654 35 H 4.564351 3.834107 4.110074 5.586231 4.990226 36 H 3.375656 3.006525 5.356524 4.162628 3.855312 37 H 4.557290 4.631807 4.321660 5.525754 5.585547 38 H 3.997462 2.872342 4.913090 5.045456 4.186702 39 H 3.350802 1.082976 6.587390 3.865986 2.145375 40 H 2.151581 3.865431 8.647431 1.082440 3.409956 41 H 3.839261 2.163305 8.902049 3.399868 1.083115 42 H 3.413518 4.633181 7.090596 4.060032 5.146657 43 H 7.572860 8.317721 2.212360 8.918023 9.575065 44 H 5.568938 4.711313 8.037562 6.063932 5.265371 45 H 9.262040 9.535400 2.740324 10.627926 10.875490 46 H 7.296808 6.558433 2.673269 8.561109 7.928198 47 H 11.252776 11.158092 4.654791 12.618397 12.535918 48 H 9.717876 8.765487 4.630823 10.952273 10.099642 21 22 23 24 25 21 C 0.000000 22 C 6.887882 0.000000 23 C 4.793409 8.844295 0.000000 24 C 7.843018 2.537891 9.783420 0.000000 25 C 2.091290 7.716078 5.337617 8.015736 0.000000 26 C 8.968700 3.031558 11.090657 1.400533 9.218985 27 C 7.911910 3.763489 9.721623 1.400282 7.722819 28 C 9.999159 4.411651 12.189206 2.421700 10.037995 29 C 9.059699 4.946478 10.951974 2.422021 8.678073 30 C 10.041096 5.207925 12.127721 2.794161 9.793670 31 C 11.273095 6.619130 13.399417 4.229344 10.874256 32 H 4.832732 4.221098 4.846606 5.693979 5.970467 33 H 3.238947 3.841590 6.110541 4.617483 3.884539 34 H 2.644526 4.519294 5.146413 5.957407 4.136241 35 H 6.343434 4.880627 5.735278 4.918602 6.513558 36 H 6.019885 5.791769 4.337521 6.413352 6.495722 37 H 6.910561 4.657005 5.955663 5.393442 7.551916 38 H 3.704653 5.656259 5.087348 5.588749 3.184477 39 H 4.595828 7.261607 3.369155 7.389788 4.182817 40 H 4.722238 8.516209 2.161390 9.973716 6.026518 41 H 5.584033 9.420638 2.144255 9.811984 5.308920 42 H 1.080325 6.935649 4.875517 8.213663 3.150649 43 H 7.626904 1.079885 9.814548 2.942673 8.520667 44 H 3.135550 8.553158 5.900939 8.605792 1.080411 45 H 9.184376 2.744552 11.344310 2.162202 9.659431 46 H 7.222121 4.025523 8.807351 2.146585 6.913875 47 H 10.899300 5.074798 13.184723 3.404352 11.000542 48 H 9.327075 5.884772 11.093229 3.404991 8.707512 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803829 6.149355 8.073741 7.527823 8.391052 33 H 5.757604 4.828401 6.832257 6.067000 6.965595 34 H 7.023566 6.362677 8.230841 7.672769 8.517503 35 H 6.212407 4.762326 7.163778 5.942895 7.048845 36 H 7.669824 6.423093 8.738897 7.661776 8.736557 37 H 6.492485 5.654672 7.606935 6.901300 7.786402 38 H 6.948229 5.177894 7.789914 6.254250 7.489519 39 H 8.782826 6.971209 9.663835 8.044081 9.336607 40 H 11.151024 10.207421 12.381739 11.535247 12.558781 41 H 11.193728 9.449264 12.122594 10.524525 11.819427 42 H 9.271011 8.448564 10.383656 9.653965 10.558290 43 H 2.929453 4.299335 4.257880 5.300033 5.282874 44 H 9.812796 8.162333 10.524526 8.998485 10.153330 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279983 3.311364 0.000000 34 H 9.881809 2.593476 1.778241 0.000000 35 H 8.298191 3.058453 4.283878 4.731157 0.000000 36 H 10.024260 2.492571 4.743948 4.530549 1.775879 37 H 9.105299 2.474347 4.898134 4.856640 1.774418 38 H 8.656535 4.034876 2.572726 3.479121 3.481585 39 H 10.487014 4.307082 4.508508 4.617222 3.520244 40 H 13.918212 4.511744 6.141407 4.678045 6.461725 41 H 12.964782 5.797380 6.571418 6.157458 5.546204 42 H 11.838526 4.756463 3.632034 2.540596 6.742332 43 H 6.622786 5.156422 4.671941 5.293538 5.938729 44 H 11.138744 6.907506 4.774812 5.187907 7.120413 45 H 4.583627 6.828191 6.012228 7.076430 6.644664 46 H 4.597344 5.589876 4.283428 5.827717 3.960781 47 H 2.675814 8.947571 7.746804 9.088846 8.163845 48 H 2.675812 8.060002 6.517773 8.175836 6.188212 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815739 0.000000 39 H 3.152706 4.691593 2.393511 0.000000 40 H 4.970406 6.179284 6.022934 4.948349 0.000000 41 H 4.520330 6.286953 4.733637 2.493934 4.298068 42 H 6.245948 7.042936 4.522036 5.253963 4.318943 43 H 6.830346 5.623614 6.644745 8.319434 9.355964 44 H 7.183447 8.308051 3.708319 4.557400 6.825451 45 H 7.949714 6.655136 7.500152 9.294540 11.201780 46 H 5.631642 5.100267 4.219342 5.944359 9.440619 47 H 9.706812 8.492878 8.836171 10.724670 13.291490 48 H 7.932210 7.349026 6.309665 8.009347 11.864019 41 42 43 44 45 41 H 0.000000 42 H 6.041788 0.000000 43 H 10.463841 7.606707 0.000000 44 H 5.539499 4.166573 9.360731 0.000000 45 H 11.637239 9.364789 2.295250 10.334971 0.000000 46 H 8.426139 7.828028 4.765980 7.323308 4.294927 47 H 13.175609 11.237195 4.714643 11.497330 2.454825 48 H 10.460093 10.014911 6.315964 8.904714 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238764053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817596961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3234 564. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3051 365. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000003455 -0.000002233 2 9 0.000000427 -0.000002269 -0.000000442 3 9 -0.000000286 0.000001993 0.000000483 4 8 -0.000000085 0.000001594 0.000000705 5 7 0.000000414 -0.000000834 0.000003252 6 7 0.000000104 -0.000000210 -0.000001752 7 7 -0.000000095 0.000000676 0.000004347 8 7 0.000000367 -0.000000445 0.000005868 9 7 -0.000000184 0.000001980 -0.000000596 10 6 -0.000000054 0.000000181 0.000000023 11 6 -0.000000031 -0.000000379 -0.000001771 12 6 0.000000258 -0.000001322 0.000001662 13 6 -0.000000125 0.000000629 0.000000378 14 6 -0.000000267 0.000001225 -0.000003010 15 6 0.000000136 -0.000001342 -0.000001864 16 6 -0.000000037 -0.000000595 -0.000000101 17 6 -0.000000389 0.000002332 0.000000601 18 6 0.000000229 -0.000001682 -0.000001864 19 6 0.000000214 -0.000000170 0.000000163 20 6 -0.000000525 0.000002901 0.000000669 21 6 0.000000226 -0.000001895 0.000004114 22 6 0.000000428 -0.000003190 -0.000002170 23 6 -0.000000381 0.000001607 0.000000268 24 6 0.000000051 -0.000000736 -0.000001581 25 6 -0.000000081 0.000000485 0.000005228 26 6 0.000000239 -0.000001805 -0.000001953 27 6 -0.000000153 0.000000841 -0.000000755 28 6 0.000000318 -0.000001011 -0.000001815 29 6 -0.000000346 0.000001657 -0.000000663 30 6 -0.000000124 0.000000566 -0.000000923 31 6 -0.000000454 0.000001271 -0.000000758 32 1 0.000000148 -0.000001346 -0.000002216 33 1 0.000000279 -0.000001505 0.000001618 34 1 0.000000508 -0.000002595 0.000001114 35 1 -0.000000416 0.000002179 -0.000002767 36 1 -0.000000362 0.000001759 -0.000003040 37 1 -0.000000217 0.000000712 -0.000004414 38 1 -0.000000293 0.000001776 0.000001913 39 1 -0.000000647 0.000003351 0.000000774 40 1 0.000000165 -0.000001157 -0.000000207 41 1 -0.000000702 0.000004212 0.000000942 42 1 0.000000629 -0.000002893 0.000003746 43 1 0.000000697 -0.000004366 -0.000002295 44 1 -0.000000132 0.000001638 0.000006584 45 1 0.000000489 -0.000003086 -0.000002667 46 1 -0.000000298 0.000001663 -0.000000448 47 1 0.000000251 -0.000001854 -0.000002180 48 1 -0.000000509 0.000002912 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006584 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000052 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -3.41D-11 DEPred=-1.68D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.96594054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 -0.00001 -0.00001 -0.75743 D7 1.35576 0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 -0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97337 0.00000 0.00000 0.00000 0.00000 1.97338 D14 -2.22345 0.00000 0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 -0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06358 -0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16520 0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22227 D65 -2.17096 -0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95996 0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10475 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92631 0.00000 0.00000 0.00003 0.00003 -2.92629 D90 0.21691 0.00000 0.00000 0.00003 0.00003 0.21693 D91 0.22995 0.00000 0.00000 0.00003 0.00003 0.22998 D92 -2.91002 0.00000 0.00000 0.00003 0.00003 -2.90999 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.563238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701264 2.596200 2 9 0 -3.549683 -0.999952 1.766493 3 9 0 -6.991853 -0.956902 -1.399017 4 8 0 -0.814831 0.236520 -1.265612 5 7 0 -2.119240 2.019139 0.700686 6 7 0 1.555786 -1.052665 0.249857 7 7 0 -1.848964 2.725771 -0.421584 8 7 0 -3.658816 3.572157 0.623471 9 7 0 8.633202 0.990235 -1.670498 10 6 0 -1.514160 -0.222352 -0.134561 11 6 0 -0.878710 -1.580827 0.288851 12 6 0 -1.367236 0.817532 1.004056 13 6 0 -2.998765 -0.433027 -0.467693 14 6 0 -0.818962 -2.561853 -0.886510 15 6 0 0.489515 -1.408361 0.897829 16 6 0 -3.943041 -0.806163 0.487320 17 6 0 -3.470916 -0.247439 -1.767012 18 6 0 2.659046 -0.984248 1.074821 19 6 0 -5.286132 -0.988490 0.208128 20 6 0 -4.810071 -0.419752 -2.100282 21 6 0 -3.203845 2.529769 1.300506 22 6 0 2.417615 -1.300345 2.383224 23 6 0 -5.695389 -0.787375 -1.100675 24 6 0 3.954100 -0.573980 0.498418 25 6 0 -2.799302 3.644592 -0.421995 26 6 0 5.152288 -0.726614 1.207319 27 6 0 3.990541 -0.016991 -0.785803 28 6 0 6.357725 -0.323937 0.655559 29 6 0 5.190580 0.387188 -1.349137 30 6 0 6.379790 0.236084 -0.627261 31 6 0 7.625994 0.652877 -1.204333 32 1 0 -1.530186 -1.997606 1.061720 33 1 0 -0.313092 1.081632 1.107594 34 1 0 -1.735285 0.429392 1.952632 35 1 0 -0.160357 -2.178886 -1.666804 36 1 0 -1.815124 -2.714659 -1.308417 37 1 0 -0.436396 -3.527059 -0.546629 38 1 0 -1.012755 1.183317 -1.366079 39 1 0 -2.758122 0.033434 -2.532435 40 1 0 -5.983029 -1.275007 0.985250 41 1 0 -5.163972 -0.273249 -3.113410 42 1 0 -3.613205 2.120660 2.212732 43 1 0 3.102533 -1.307168 3.218085 44 1 0 -2.866916 4.390554 -1.200620 45 1 0 5.152795 -1.174257 2.194859 46 1 0 3.064260 0.097193 -1.336122 47 1 0 7.280728 -0.446908 1.210463 48 1 0 5.210240 0.820105 -2.342814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599873 4.266373 6.292667 0.000000 5 N 5.073748 3.506710 6.083414 2.957286 0.000000 6 N 2.560114 5.326235 8.705750 3.094910 4.810930 7 N 5.960632 4.643396 6.400528 2.824568 1.353465 8 N 7.159258 4.714083 5.975949 4.773192 2.188177 9 N 9.348026 12.813915 15.748250 9.486693 11.058760 10 C 3.851061 2.891715 5.669527 1.406735 2.467396 11 C 2.834480 3.107240 6.372496 2.392318 3.829919 12 C 3.663069 2.940685 6.368649 2.407098 1.449622 13 C 5.014813 2.369915 4.133590 2.419615 2.855134 14 C 3.920862 4.115191 6.398681 2.823938 5.019502 15 C 1.745042 4.151685 7.839016 3.014536 4.311870 16 C 5.234254 1.352246 3.588348 3.734389 3.369585 17 C 6.251327 3.613604 3.610506 2.745981 3.613023 18 C 2.534341 6.247157 9.962955 4.362995 5.656176 19 C 6.542593 2.333214 2.343800 4.864678 4.395185 20 C 7.400049 4.108181 2.353821 4.133922 4.586303 21 C 5.942897 3.577104 5.813200 4.189432 1.340483 22 C 1.715558 6.006599 10.146989 5.111229 5.867961 23 C 7.497708 3.587464 1.341106 4.989530 4.889812 24 C 3.981609 7.622087 11.115789 5.148923 6.606863 25 C 7.097831 5.188866 6.301254 4.032960 2.089257 26 C 4.705625 8.724201 12.422809 6.530660 7.789157 27 C 4.968940 8.020935 11.039585 4.835916 6.609456 28 C 6.079612 9.992393 13.521582 7.446514 8.794941 29 C 6.287200 9.382084 12.256457 6.007881 7.765211 30 C 6.759435 10.288454 13.446920 7.222885 8.785001 31 C 8.190469 11.681327 14.707506 8.451309 10.023241 32 H 2.775271 2.360166 6.080140 3.304471 4.075729 33 H 3.334501 3.904185 7.419202 2.568669 2.075251 34 H 3.346098 2.317263 6.386459 3.352840 2.059632 35 H 4.387973 4.966381 6.945091 2.534458 5.202465 36 H 4.787571 3.924792 5.467764 3.116389 5.151488 37 H 3.827528 4.629186 7.092693 3.850283 5.928581 38 H 5.212920 4.584285 6.350688 0.972467 2.488860 39 H 6.458473 4.491685 4.493315 2.328618 3.847631 40 H 6.949003 2.570441 2.608380 5.836212 5.085394 41 H 8.352868 5.191095 2.597629 4.752815 5.391916 42 H 5.822988 3.152996 5.825065 4.845592 2.128032 43 H 2.452441 6.815679 11.105717 6.150793 6.683452 44 H 8.043876 6.190919 6.756460 4.633711 3.130110 45 H 4.439283 8.714758 12.667110 7.041144 8.081636 46 H 4.898206 7.387434 10.111403 3.882232 5.891616 47 H 6.780241 10.858768 14.518129 8.493297 9.731427 48 H 7.108249 9.845570 12.366874 6.148367 8.026323 6 7 8 9 10 6 N 0.000000 7 N 5.130276 0.000000 8 N 6.980017 2.254789 0.000000 9 N 7.612557 10.698022 12.768020 0.000000 10 C 3.203399 2.980923 4.424077 10.334332 0.000000 11 C 2.491434 4.471341 5.864657 10.046187 1.558373 12 C 3.551128 2.430203 3.603352 10.353348 1.548998 13 C 4.652178 3.361870 4.203309 11.780283 1.536037 14 C 3.034535 5.407034 6.926102 10.127950 2.553819 15 C 1.297429 4.929541 6.487640 8.869566 2.546990 16 C 5.509469 4.205451 4.389647 12.885849 2.574302 17 C 5.475754 3.644294 4.509881 12.167614 2.548415 18 C 1.379286 6.027074 7.802558 6.864831 4.411206 19 C 6.842346 5.099646 4.860058 14.184232 3.864217 20 C 6.815267 4.634705 4.967852 13.523844 3.842662 21 C 6.049114 2.199935 1.323611 12.300924 3.533925 22 C 2.314163 6.502326 7.985049 7.766141 4.791677 23 C 7.380640 5.253412 5.111343 14.449675 4.328429 24 C 2.458217 6.738717 8.669635 5.389338 5.515992 25 C 6.440683 1.321883 1.355364 11.802818 4.085029 26 C 3.736023 7.974322 9.821194 4.831787 6.818831 27 C 2.841346 6.461828 8.566254 4.832338 5.546893 28 C 4.873834 8.821037 10.747636 3.509328 7.912091 29 C 4.223941 7.475593 9.609735 3.509784 6.841072 30 C 5.069638 8.599607 10.652104 2.595178 7.922586 31 C 6.470778 9.730592 11.798729 1.159995 9.244071 32 H 3.327951 4.961058 5.978744 10.940140 2.140764 33 H 2.963721 2.720382 4.198924 9.368155 2.164691 34 H 3.990876 3.305023 3.917092 10.997597 2.197736 35 H 2.808399 5.334569 7.110490 9.347193 2.829943 36 H 4.068596 5.512340 6.830479 11.091657 2.771301 37 H 3.275028 6.411620 7.883654 10.194441 3.500352 38 H 3.769385 1.992606 4.082463 9.652691 1.934929 39 H 5.246957 3.539906 4.826339 11.463885 2.713423 40 H 7.577861 5.922490 5.387749 15.027259 4.725764 41 H 7.554746 5.218172 5.569283 13.929838 4.711396 42 H 6.375056 3.227743 2.152829 12.896969 3.924982 43 H 3.356721 7.350449 8.732450 7.730757 5.807832 44 H 7.161899 2.101101 2.150393 12.001486 4.923955 45 H 4.091002 8.430932 10.131248 5.633759 7.126052 46 H 2.472447 5.646731 7.817617 5.649995 4.744237 47 H 5.836495 9.802079 11.669236 3.492062 8.899976 48 H 4.856361 7.560096 9.748476 3.492510 7.154066 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910893 3.075524 0.000000 15 C 1.507526 2.900587 3.870919 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837933 4.492072 17 C 3.567076 3.638468 1.394848 3.628314 4.912650 18 C 3.672788 4.411617 5.890162 4.293273 2.217671 19 C 4.447780 4.387820 2.448943 4.860999 5.831815 20 C 4.744644 4.798010 2.438515 4.689434 6.168600 21 C 4.829772 2.528393 3.456407 6.032853 5.414049 22 C 3.915460 4.551110 6.182001 4.770533 2.436316 23 C 5.075505 5.073315 2.792492 5.193667 6.529370 24 C 4.941022 5.523458 7.021079 5.352735 3.585954 25 C 5.612395 3.475155 4.082751 6.531269 6.171757 26 C 6.160048 6.702976 8.326555 6.588478 4.722501 27 C 5.225903 5.710149 7.008900 5.442222 4.126465 28 C 7.353927 7.816612 9.424304 7.674053 5.972484 29 C 6.587288 6.980520 8.277382 6.710101 5.511158 30 C 7.538319 7.938242 9.403747 7.727722 6.302813 31 C 8.919025 9.261872 10.705481 9.041724 7.719918 32 H 1.093368 2.820439 2.635097 2.149375 2.110275 33 H 2.842349 1.091645 3.462450 4.184176 2.624546 34 H 2.746429 1.088995 2.863236 4.224680 3.072407 35 H 2.167554 4.191487 3.541532 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447505 37 H 2.163675 4.706013 4.018084 1.092474 2.726289 38 H 3.224477 2.424251 2.713651 3.780719 3.754849 39 H 3.754688 3.880224 2.130412 3.633858 4.938889 40 H 5.160676 5.067999 3.424297 5.641547 6.474507 41 H 5.625710 5.706008 3.422495 5.392208 7.024274 42 H 4.987964 2.864161 3.752803 6.272083 5.569135 43 H 4.950313 5.421726 7.181568 5.813781 3.495954 44 H 6.467525 4.458264 4.880728 7.254567 7.021149 45 H 6.338550 6.920696 8.607353 6.861643 4.845955 46 H 4.582935 5.062951 6.147810 4.727799 3.726465 47 H 8.289244 8.742351 10.415583 8.629905 6.866055 48 H 7.054462 7.380022 8.513177 7.064682 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796715 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512281 4.146550 6.839060 4.231708 4.779644 22 C 6.655570 7.280650 1.367525 8.010993 8.550831 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900561 7.769792 1.475712 9.254078 9.142632 25 C 4.684465 4.172294 7.311647 5.295926 4.835156 26 C 9.124129 9.134326 2.510017 10.489403 10.501571 27 C 8.073745 7.529225 2.484027 9.380212 8.907348 28 C 10.313420 10.123088 3.780479 11.671385 11.503196 29 C 9.392534 8.694762 3.763652 10.680779 10.061232 30 C 10.435009 9.928205 4.269688 11.759728 11.305437 31 C 11.782744 11.147583 5.704849 13.092445 12.514351 32 H 2.751607 3.851136 4.310073 3.981716 4.821361 33 H 4.138241 4.472319 3.619743 5.461279 5.724285 34 H 2.923683 4.160080 4.698838 4.202642 5.157661 35 H 4.564353 3.834101 4.110073 5.586231 4.990220 36 H 3.375657 3.006515 5.356523 4.162627 3.855302 37 H 4.557290 4.631799 4.321661 5.525751 5.585537 38 H 3.997460 2.872345 4.913090 5.045455 4.186704 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647429 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413522 4.633196 7.090587 4.060042 5.146676 43 H 7.572860 8.317719 2.212360 8.918021 9.575063 44 H 5.568936 4.711326 8.037561 6.063934 5.265386 45 H 9.262042 9.535398 2.740324 10.627926 10.875487 46 H 7.296798 6.558427 2.673268 8.561101 7.928194 47 H 11.252777 11.158092 4.654791 12.618397 12.535916 48 H 9.717868 8.765482 4.630822 10.952266 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887878 0.000000 23 C 4.793423 8.844293 0.000000 24 C 7.843008 2.537890 9.783418 0.000000 25 C 2.091291 7.716079 5.337627 8.015731 0.000000 26 C 8.968705 3.031560 11.090655 1.400533 9.218996 27 C 7.911881 3.763486 9.721619 1.400282 7.722792 28 C 9.999161 4.411652 12.189204 2.421700 10.038002 29 C 9.059671 4.946476 10.951970 2.422021 8.678046 30 C 10.041083 5.207924 12.127718 2.794161 9.793661 31 C 11.273081 6.619128 13.399415 4.229344 10.874245 32 H 4.832730 4.221099 4.846600 5.693980 5.970466 33 H 3.238946 3.841589 6.110545 4.617474 3.884539 34 H 2.644526 4.519290 5.146419 5.957398 4.136242 35 H 6.343436 4.880625 5.735275 4.918603 6.513561 36 H 6.019888 5.791768 4.337515 6.413353 6.495724 37 H 6.910561 4.657003 5.955657 5.393445 7.551916 38 H 3.704657 5.656261 5.087349 5.588747 3.184481 39 H 4.595845 7.261605 3.369154 7.389786 4.182836 40 H 4.722241 8.516207 2.161390 9.973714 6.026517 41 H 5.584054 9.420635 2.144255 9.811981 5.308941 42 H 1.080325 6.935642 4.875533 8.213651 3.150650 43 H 7.626900 1.079885 9.814546 2.942672 8.520667 44 H 3.135550 8.553159 5.900949 8.605788 1.080411 45 H 9.184395 2.744557 11.344308 2.162202 9.659455 46 H 7.222076 4.025518 8.807346 2.146585 6.913828 47 H 10.899312 5.074800 13.184722 3.404352 11.000559 48 H 9.327034 5.884769 11.093225 3.404991 8.707470 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803828 6.149358 8.073740 7.527826 8.391052 33 H 5.757610 4.828373 6.832259 6.066974 6.965583 34 H 7.023568 6.362655 8.230840 7.672748 8.517492 35 H 6.212397 4.762343 7.163770 5.942910 7.048848 36 H 7.669816 6.423105 8.738891 7.661788 8.736560 37 H 6.492474 5.654694 7.606927 6.901319 7.786408 38 H 6.948235 5.177879 7.789918 6.254236 7.489515 39 H 8.782825 6.971206 9.663834 8.044078 9.336605 40 H 11.151024 10.207416 12.381739 11.535241 12.558777 41 H 11.193724 9.449261 12.122591 10.524523 11.819425 42 H 9.271013 8.448534 10.383655 9.653935 10.558274 43 H 2.929456 4.299330 4.257882 5.300028 5.282871 44 H 9.812808 8.162306 10.524535 8.998457 10.153321 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279971 3.311363 0.000000 34 H 9.881798 2.593474 1.778241 0.000000 35 H 8.298194 3.058453 4.283875 4.731155 0.000000 36 H 10.024263 2.492571 4.743947 4.530549 1.775879 37 H 9.105305 2.474347 4.898131 4.856638 1.774418 38 H 8.656530 4.034875 2.572727 3.479123 3.481584 39 H 10.487012 4.307076 4.508514 4.617229 3.520236 40 H 13.918208 4.511741 6.141408 4.678048 6.461726 41 H 12.964780 5.797372 6.571423 6.157465 5.546196 42 H 11.838510 4.756460 3.632032 2.540594 6.742333 43 H 6.622783 5.156423 4.671941 5.293534 5.938727 44 H 11.138734 6.907504 4.774812 5.187908 7.120417 45 H 4.583627 6.828188 6.012246 7.076441 6.644645 46 H 4.597344 5.589880 4.283383 5.827684 3.960813 47 H 2.675813 8.947569 7.746814 9.088851 8.163833 48 H 2.675813 8.060006 6.517738 8.175808 6.188235 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815738 0.000000 39 H 3.152694 4.691583 2.393516 0.000000 40 H 4.970407 6.179283 6.022933 4.948348 0.000000 41 H 4.520317 6.286940 4.733640 2.493933 4.298068 42 H 6.245951 7.042934 4.522039 5.253978 4.318950 43 H 6.830344 5.623612 6.644748 8.319433 9.355962 44 H 7.183449 8.308052 3.708323 4.557419 6.825450 45 H 7.949697 6.655111 7.500163 9.294538 11.201781 46 H 5.631666 5.100304 4.219315 5.944355 9.440611 47 H 9.706801 8.492863 8.836180 10.724669 13.291491 48 H 7.932230 7.349056 6.309644 8.009344 11.864012 41 42 43 44 45 41 H 0.000000 42 H 6.041810 0.000000 43 H 10.463839 7.606700 0.000000 44 H 5.539521 4.166574 9.360732 0.000000 45 H 11.637234 9.364804 2.295263 10.334997 0.000000 46 H 8.426136 7.827983 4.765973 7.323261 4.294927 47 H 13.175606 11.237203 4.714648 11.497349 2.454826 48 H 10.460091 10.014870 6.315957 8.904671 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9239722050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8818555002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2511 2037. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1995 883. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 -0.000003489 -0.000002366 2 9 0.000000359 -0.000002269 -0.000000324 3 9 -0.000000368 0.000002031 0.000000460 4 8 -0.000000414 0.000001696 0.000000569 5 7 0.000000076 -0.000000945 0.000003198 6 7 -0.000000097 -0.000000591 -0.000001485 7 7 0.000000050 0.000000475 0.000004094 8 7 0.000000092 -0.000000969 0.000005535 9 7 -0.000000623 0.000001847 -0.000000478 10 6 -0.000000049 0.000000206 0.000000344 11 6 0.000000088 -0.000000387 -0.000001756 12 6 0.000000263 -0.000001286 0.000001394 13 6 -0.000000078 0.000000695 0.000000083 14 6 -0.000000256 0.000001100 -0.000003141 15 6 0.000000333 -0.000001132 -0.000001887 16 6 0.000000184 -0.000000553 -0.000000008 17 6 -0.000000393 0.000002454 0.000000625 18 6 0.000000134 -0.000001402 -0.000001856 19 6 -0.000000092 -0.000000164 -0.000000065 20 6 -0.000000493 0.000002857 0.000000686 21 6 0.000000574 -0.000001537 0.000004256 22 6 0.000000604 -0.000003307 -0.000002075 23 6 -0.000000183 0.000001551 0.000000457 24 6 0.000000226 -0.000000842 -0.000001499 25 6 0.000000122 0.000000681 0.000005809 26 6 0.000000280 -0.000001715 -0.000002079 27 6 -0.000000217 0.000000901 -0.000000894 28 6 -0.000000039 -0.000001171 -0.000001554 29 6 -0.000000383 0.000001527 -0.000000582 30 6 -0.000000290 0.000000610 -0.000001064 31 6 0.000000341 0.000001529 -0.000000983 32 1 0.000000235 -0.000001429 -0.000002131 33 1 0.000000296 -0.000001490 0.000001622 34 1 0.000000447 -0.000002536 0.000001050 35 1 -0.000000454 0.000002163 -0.000002681 36 1 -0.000000370 0.000001731 -0.000003052 37 1 -0.000000217 0.000000699 -0.000004459 38 1 -0.000000272 0.000001824 0.000001905 39 1 -0.000000522 0.000003433 0.000000814 40 1 0.000000224 -0.000001181 -0.000000178 41 1 -0.000000728 0.000004242 0.000000949 42 1 0.000000518 -0.000002819 0.000003746 43 1 0.000000742 -0.000004365 -0.000002326 44 1 -0.000000162 0.000001642 0.000006561 45 1 0.000000472 -0.000003019 -0.000002579 46 1 -0.000000285 0.000001590 -0.000000479 47 1 0.000000325 -0.000001773 -0.000002114 48 1 -0.000000483 0.000002888 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000083 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 4.05D-11 DEPred=-8.56D-12 R=-4.73D+00 Trust test=-4.73D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.73140531D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00001 0.00001 3.12250 D5 -2.84318 0.00000 0.00000 0.00001 0.00001 -2.84317 D6 -0.75743 0.00000 0.00000 0.00002 0.00002 -0.75742 D7 1.35575 -0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02795 D11 1.05841 -0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 0.00000 -0.00001 -0.00001 3.12153 D13 1.97338 -0.00000 0.00000 -0.00001 -0.00001 1.97337 D14 -2.22345 -0.00000 0.00000 -0.00001 -0.00001 -2.22346 D15 -0.16033 0.00000 0.00000 -0.00001 -0.00001 -0.16034 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00638 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01437 -0.00000 0.00000 -0.00001 -0.00001 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 0.00001 0.00001 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92119 D31 1.25050 0.00000 0.00000 -0.00001 -0.00001 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00001 -0.00001 1.22534 D36 1.17484 -0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00001 -0.00001 -0.89101 D39 1.23015 -0.00000 0.00000 -0.00001 -0.00001 1.23014 D40 -0.85400 -0.00000 0.00000 -0.00001 -0.00001 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00001 -0.00001 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20079 D44 -0.90640 -0.00000 0.00000 -0.00001 -0.00001 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07155 0.00000 0.00000 -0.00001 -0.00001 -3.07156 D49 0.06359 -0.00000 0.00000 -0.00002 -0.00002 0.06357 D50 1.14876 -0.00000 0.00000 -0.00001 -0.00001 1.14875 D51 -1.99928 -0.00000 0.00000 -0.00002 -0.00002 -1.99930 D52 -0.96993 -0.00000 0.00000 -0.00001 -0.00001 -0.96995 D53 2.16521 -0.00000 0.00000 -0.00002 -0.00002 2.16519 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00002 -0.00002 1.92998 D64 -1.22227 -0.00000 0.00000 -0.00002 -0.00002 -1.22229 D65 -2.17095 -0.00000 0.00000 -0.00002 -0.00002 -2.17097 D66 0.95997 -0.00000 0.00000 -0.00002 -0.00002 0.95994 D67 -0.10475 -0.00000 0.00000 -0.00002 -0.00002 -0.10477 D68 3.02617 -0.00000 0.00000 -0.00002 -0.00002 3.02615 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00001 -0.00001 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D74 0.01625 0.00000 0.00000 0.00001 0.00001 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00001 -0.00001 -3.12335 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00409 -0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92629 -0.00000 0.00000 -0.00010 -0.00010 -2.92638 D90 0.21693 -0.00000 0.00000 -0.00009 -0.00009 0.21684 D91 0.22998 -0.00000 0.00000 -0.00010 -0.00010 0.22987 D92 -2.90999 -0.00000 0.00000 -0.00010 -0.00010 -2.91009 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00001 -0.00001 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00001 -0.00001 -3.11920 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00001 0.00001 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000448 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-8.254747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763217 -1.701246 2.596199 2 9 0 -3.549687 -1.000015 1.766474 3 9 0 -6.991848 -0.956877 -1.399045 4 8 0 -0.814830 0.236551 -1.265590 5 7 0 -2.119266 2.019129 0.700720 6 7 0 1.555794 -1.052665 0.249854 7 7 0 -1.848975 2.725781 -0.421534 8 7 0 -3.658858 3.572130 0.623498 9 7 0 8.633216 0.990182 -1.670533 10 6 0 -1.514162 -0.222345 -0.134549 11 6 0 -0.878702 -1.580821 0.288846 12 6 0 -1.367256 0.817524 1.004083 13 6 0 -2.998763 -0.433022 -0.467694 14 6 0 -0.818950 -2.561832 -0.886527 15 6 0 0.489521 -1.408354 0.897825 16 6 0 -3.943041 -0.806190 0.487305 17 6 0 -3.470912 -0.247392 -1.767008 18 6 0 2.659053 -0.984241 1.074820 19 6 0 -5.286131 -0.988514 0.208103 20 6 0 -4.810065 -0.419699 -2.100286 21 6 0 -3.203887 2.529740 1.300528 22 6 0 2.417618 -1.300328 2.383224 23 6 0 -5.695384 -0.787357 -1.100694 24 6 0 3.954109 -0.573984 0.498411 25 6 0 -2.799322 3.644593 -0.421948 26 6 0 5.152283 -0.726506 1.207360 27 6 0 3.990567 -0.017117 -0.785863 28 6 0 6.357722 -0.323843 0.655594 29 6 0 5.190608 0.387047 -1.349203 30 6 0 6.379804 0.236054 -0.627281 31 6 0 7.626009 0.652835 -1.204360 32 1 0 -1.530174 -1.997615 1.061711 33 1 0 -0.313116 1.081631 1.107637 34 1 0 -1.735315 0.429369 1.952649 35 1 0 -0.160349 -2.178851 -1.666818 36 1 0 -1.815111 -2.714640 -1.308435 37 1 0 -0.436376 -3.527041 -0.546661 38 1 0 -1.012751 1.183350 -1.366037 39 1 0 -2.758116 0.033510 -2.532419 40 1 0 -5.983028 -1.275057 0.985215 41 1 0 -5.163965 -0.273162 -3.113410 42 1 0 -3.613261 2.120615 2.212740 43 1 0 3.102534 -1.307152 3.218087 44 1 0 -2.866929 4.390566 -1.200563 45 1 0 5.152781 -1.174046 2.194947 46 1 0 3.064298 0.096983 -1.336218 47 1 0 7.280713 -0.446726 1.210537 48 1 0 5.210280 0.819868 -2.342922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755403 4.676627 0.000000 4 O 4.599859 4.266374 6.292664 0.000000 5 N 5.073730 3.506732 6.083394 2.957282 0.000000 6 N 2.560112 5.326242 8.705758 3.094917 4.810954 7 N 5.960606 4.643421 6.400519 2.824562 1.353465 8 N 7.159245 4.714110 5.975903 4.773179 2.188177 9 N 9.348031 12.813939 15.748250 9.486702 11.058818 10 C 3.851050 2.891716 5.669526 1.406735 2.467394 11 C 2.834481 3.107230 6.372506 2.392319 3.829919 12 C 3.663052 2.940696 6.368638 2.407097 1.449622 13 C 5.014810 2.369916 4.133589 2.419614 2.855128 14 C 3.920873 4.115169 6.398689 2.823943 5.019501 15 C 1.745041 4.151686 7.839026 3.014533 4.311875 16 C 5.234254 1.352246 3.588348 3.734388 3.369589 17 C 6.251329 3.613605 3.610506 2.745977 3.612997 18 C 2.534342 6.247166 9.962963 4.362993 5.656193 19 C 6.542598 2.333214 2.343800 4.864677 4.395181 20 C 7.400055 4.108181 2.353821 4.133919 4.586275 21 C 5.942887 3.577129 5.813161 4.189423 1.340483 22 C 1.715558 6.006605 10.146998 5.111219 5.867959 23 C 7.497716 3.587463 1.341107 4.989528 4.889794 24 C 3.981611 7.622102 11.115795 5.148927 6.606894 25 C 7.097808 5.188895 6.301232 4.032951 2.089256 26 C 4.705624 8.724202 12.422815 6.530651 7.789135 27 C 4.968946 8.020969 11.039592 4.835942 6.609561 28 C 6.079612 9.992398 13.521586 7.446509 8.794935 29 C 6.287206 9.382118 12.256461 6.007905 7.765316 30 C 6.759439 10.288476 13.446925 7.222894 8.785052 31 C 8.190474 11.681351 14.707509 8.451320 10.023297 32 H 2.775271 2.360154 6.080159 3.304473 4.075731 33 H 3.334473 3.904192 7.419193 2.568673 2.075251 34 H 3.346093 2.317272 6.386444 3.352840 2.059632 35 H 4.387983 4.966362 6.945091 2.534461 5.202464 36 H 4.787579 3.924762 5.467773 3.116396 5.151484 37 H 3.827547 4.629163 7.092708 3.850286 5.928582 38 H 5.212895 4.584294 6.350690 0.972467 2.488852 39 H 6.458474 4.491685 4.493316 2.328613 3.847597 40 H 6.949009 2.570440 2.608381 5.836211 5.085397 41 H 8.352876 5.191096 2.597628 4.752812 5.391881 42 H 5.822990 3.153019 5.825014 4.845585 2.128033 43 H 2.452440 6.815685 11.105726 6.150782 6.683449 44 H 8.043851 6.190948 6.756441 4.633701 3.130110 45 H 4.439281 8.714747 12.667120 7.041127 8.081568 46 H 4.898215 7.387483 10.111411 3.882280 5.891783 47 H 6.780239 10.858765 14.518132 8.493285 9.731391 48 H 7.108256 9.845615 12.366877 6.148403 8.026471 6 7 8 9 10 6 N 0.000000 7 N 5.130290 0.000000 8 N 6.980039 2.254789 0.000000 9 N 7.612556 10.698067 12.768090 0.000000 10 C 3.203409 2.980924 4.424071 10.334348 0.000000 11 C 2.491434 4.471341 5.864654 10.046184 1.558374 12 C 3.551154 2.430202 3.603351 10.353397 1.548997 13 C 4.652185 3.361872 4.203293 11.780292 1.536037 14 C 3.034527 5.407035 6.926092 10.127927 2.553819 15 C 1.297429 4.929538 6.487644 8.869567 2.546991 16 C 5.509476 4.205463 4.389647 12.885863 2.574302 17 C 5.475762 3.644274 4.509833 12.167614 2.548415 18 C 1.379286 6.027076 7.802577 6.864833 4.411211 19 C 6.842353 5.099654 4.860046 14.184242 3.864217 20 C 6.815275 4.634685 4.967794 13.523841 3.842662 21 C 6.049141 2.199935 1.323611 12.300994 3.533920 22 C 2.314162 6.502310 7.985052 7.766147 4.791673 23 C 7.380648 5.253405 5.111303 14.449677 4.328429 24 C 2.458216 6.738733 8.669669 5.389340 5.516002 25 C 6.440698 1.321883 1.355364 11.802872 4.085027 26 C 3.736032 7.974284 9.821170 4.831789 6.818827 27 C 2.841335 6.461925 8.566370 4.832337 5.546925 28 C 4.873840 8.821014 10.747628 3.509331 7.912091 29 C 4.223934 7.475692 9.609857 3.509783 6.841102 30 C 5.069638 8.599644 10.652163 2.595178 7.922602 31 C 6.470779 9.730634 11.798795 1.159994 9.244088 32 H 3.327949 4.961060 5.978745 10.940137 2.140766 33 H 2.963754 2.720378 4.198925 9.368215 2.164692 34 H 3.990907 3.305022 3.917092 10.997654 2.197735 35 H 2.808393 5.334566 7.110478 9.347170 2.829942 36 H 4.068591 5.512343 6.830465 11.091635 2.771302 37 H 3.275013 6.411620 7.883647 10.194405 3.500353 38 H 3.769389 1.992598 4.082450 9.652705 1.934930 39 H 5.246965 3.539872 4.826280 11.463879 2.713422 40 H 7.577867 5.922503 5.387749 15.027272 4.725763 41 H 7.554756 5.218143 5.569210 13.929829 4.711396 42 H 6.375089 3.227744 2.152828 12.897050 3.924977 43 H 3.356721 7.350431 8.732451 7.730769 5.807828 44 H 7.161911 2.101101 2.150392 12.001534 4.923953 45 H 4.091018 8.430848 10.131170 5.633760 7.126038 46 H 2.472427 5.646900 7.817798 5.649993 4.744289 47 H 5.836503 9.802023 11.669192 3.492067 8.899968 48 H 4.856350 7.560246 9.748651 3.492507 7.154107 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526747 2.528202 0.000000 14 C 1.532141 3.910895 3.075523 0.000000 15 C 1.507526 2.900594 3.870923 2.495300 0.000000 16 C 3.166956 3.088394 1.393893 3.837922 4.492075 17 C 3.567088 3.638455 1.394848 3.628331 4.912657 18 C 3.672789 4.411635 5.890168 4.293271 2.217672 19 C 4.447783 4.387816 2.448943 4.860993 5.831821 20 C 4.744657 4.797996 2.438514 4.689451 6.168608 21 C 4.829772 2.528394 3.456392 6.032847 5.414057 22 C 3.915460 4.551110 6.182002 4.770539 2.436317 23 C 5.075513 5.073305 2.792491 5.193674 6.529378 24 C 4.941022 5.523488 7.021087 5.352726 3.585955 25 C 5.612394 3.475154 4.082746 6.531265 6.171755 26 C 6.160058 6.702965 8.326554 6.588506 4.722508 27 C 5.225893 5.710237 7.008920 5.442165 4.126460 28 C 7.353933 7.816614 9.424305 7.674070 5.972489 29 C 6.587278 6.980605 8.277401 6.710048 5.511154 30 C 7.538318 7.938287 9.403758 7.727706 6.302814 31 C 8.919025 9.261920 10.705492 9.041705 7.719919 32 H 1.093368 2.820438 2.635106 2.149376 2.110274 33 H 2.842351 1.091645 3.462448 4.184182 2.624552 34 H 2.746433 1.088995 2.863229 4.224682 3.072422 35 H 2.167554 4.191491 3.541527 1.090542 2.755611 36 H 2.171109 4.245527 2.704378 1.092563 3.447506 37 H 2.163676 4.706016 4.018086 1.092474 2.726290 38 H 3.224477 2.424246 2.713655 3.780725 3.754840 39 H 3.754703 3.880207 2.130411 3.633886 4.938896 40 H 5.160675 5.067998 3.424296 5.641535 6.474512 41 H 5.625726 5.705991 3.422494 5.392233 7.024285 42 H 4.987966 2.864164 3.752785 6.272077 5.569151 43 H 4.950313 5.421724 7.181568 5.813787 3.495954 44 H 6.467523 4.458263 4.880726 7.254563 7.021144 45 H 6.338570 6.920649 8.607348 6.861705 4.845969 46 H 4.582915 5.063088 6.147841 4.727698 3.726455 47 H 8.289255 8.742330 10.415579 8.629942 6.866062 48 H 7.054447 7.380137 8.513202 7.064601 6.144346 16 17 18 19 20 16 C 0.000000 17 C 2.370040 0.000000 18 C 6.630575 6.796720 0.000000 19 C 1.383866 2.783046 7.992319 0.000000 20 C 2.756218 1.390718 8.135584 2.424634 0.000000 21 C 3.512280 4.146509 6.839083 4.231695 4.779596 22 C 6.655574 7.280652 1.367525 8.011000 8.550835 23 C 2.364911 2.384075 8.635291 1.385967 1.384972 24 C 7.900571 7.769795 1.475712 9.254087 9.142635 25 C 4.684475 4.172261 7.311653 5.295929 4.835119 26 C 9.124130 9.134326 2.510018 10.489406 10.501574 27 C 8.073768 7.529233 2.484028 9.380229 8.907352 28 C 10.313423 10.123087 3.780480 11.671390 11.503197 29 C 9.392556 8.694769 3.763653 10.680797 10.061234 30 C 10.435023 9.928208 4.269690 11.759739 11.305438 31 C 11.782759 11.147585 5.704851 13.092457 12.514350 32 H 2.751611 3.851155 4.310072 3.981726 4.821383 33 H 4.138241 4.472311 3.619763 5.461276 5.724275 34 H 2.923678 4.160066 4.698866 4.202633 5.157644 35 H 4.564340 3.834110 4.110073 5.586221 4.990227 36 H 3.375641 3.006540 5.356522 4.162616 3.855325 37 H 4.557281 4.631820 4.321656 5.525749 5.585560 38 H 3.997467 2.872343 4.913082 5.045462 4.186703 39 H 3.350802 1.082976 6.587390 3.865986 2.145375 40 H 2.151581 3.865431 8.647437 1.082440 3.409956 41 H 3.839261 2.163306 8.902051 3.399868 1.083115 42 H 3.413512 4.633153 7.090621 4.060017 5.146623 43 H 7.572864 8.317720 2.212361 8.918028 9.575067 44 H 5.568949 4.711296 8.037561 6.063941 5.265352 45 H 9.262037 9.535400 2.740326 10.627927 10.875494 46 H 7.296832 6.558441 2.673270 8.561126 7.928200 47 H 11.252775 11.158089 4.654792 12.618398 12.535917 48 H 9.717898 8.765490 4.630823 10.952288 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887886 0.000000 23 C 4.793387 8.844300 0.000000 24 C 7.843047 2.537892 9.783424 0.000000 25 C 2.091290 7.716068 5.337608 8.015752 0.000000 26 C 8.968690 3.031554 11.090659 1.400534 9.218957 27 C 7.911996 3.763497 9.721628 1.400282 7.722898 28 C 9.999162 4.411649 12.189207 2.421701 10.037979 29 C 9.059787 4.946485 10.951977 2.422021 8.678155 30 C 10.041144 5.207929 12.127723 2.794163 9.793705 31 C 11.273149 6.619134 13.399419 4.229346 10.874296 32 H 4.832731 4.221098 4.846617 5.693978 5.970468 33 H 3.238948 3.841583 6.110537 4.617512 3.884537 34 H 2.644527 4.519303 5.146405 5.957438 4.136241 35 H 6.343428 4.880631 5.735274 4.918595 6.513553 36 H 6.019876 5.791772 4.337522 6.413346 6.495720 37 H 6.910558 4.657012 5.955668 5.393429 7.551913 38 H 3.704647 5.656240 5.087352 5.588747 3.184471 39 H 4.595797 7.261604 3.369155 7.389786 4.182787 40 H 4.722238 8.516216 2.161391 9.973724 6.026529 41 H 5.583996 9.420640 2.144255 9.811983 5.308890 42 H 1.080325 6.935663 4.875488 8.213700 3.150649 43 H 7.626907 1.079885 9.814552 2.942677 8.520654 44 H 3.135550 8.553143 5.900934 8.605802 1.080411 45 H 9.184329 2.744541 11.344314 2.162203 9.659366 46 H 7.222249 4.025534 8.807358 2.146585 6.914005 47 H 10.899279 5.074793 13.184723 3.404353 11.000500 48 H 9.327196 5.884781 11.093233 3.404991 8.707636 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407841 1.399907 1.399342 0.000000 31 C 3.719986 3.720271 2.453952 2.454140 1.435184 32 H 6.803835 6.149348 8.073745 7.527817 8.391051 33 H 5.757594 4.828486 6.832260 6.067082 6.965638 34 H 7.023568 6.362745 8.230852 7.672837 8.517545 35 H 6.212429 4.762277 7.163791 5.942849 7.048830 36 H 7.669843 6.423054 8.738909 7.661738 8.736545 37 H 6.492511 5.654609 7.606948 6.901239 7.786379 38 H 6.948207 5.177926 7.789897 6.254282 7.489526 39 H 8.782824 6.971209 9.663831 8.044079 9.336603 40 H 11.151028 10.207436 12.381744 11.535261 12.558791 41 H 11.193728 9.449259 12.122592 10.524518 11.819422 42 H 9.271011 8.448652 10.383669 9.654056 10.558345 43 H 2.929444 4.299349 4.257877 5.300047 5.282882 44 H 9.812762 8.162408 10.524503 8.998565 10.153359 45 H 1.084260 3.402124 2.131745 3.872910 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280030 3.311358 0.000000 34 H 9.881853 2.593474 1.778241 0.000000 35 H 8.298174 3.058453 4.283886 4.731159 0.000000 36 H 10.024245 2.492571 4.743951 4.530545 1.775879 37 H 9.105272 2.474348 4.898137 4.856642 1.774418 38 H 8.656545 4.034876 2.572722 3.479118 3.481588 39 H 10.487009 4.307096 4.508502 4.617213 3.520255 40 H 13.918222 4.511746 6.141407 4.678041 6.461711 41 H 12.964775 5.797397 6.571411 6.157446 5.546210 42 H 11.838587 4.756462 3.632038 2.540598 6.742327 43 H 6.622795 5.156422 4.671932 5.293545 5.938734 44 H 11.138780 6.907507 4.774809 5.187907 7.120408 45 H 4.583627 6.828204 6.012183 7.076405 6.644713 46 H 4.597344 5.589864 4.283559 5.827814 3.960690 47 H 2.675815 8.947577 7.746786 9.088841 8.163874 48 H 2.675812 8.059991 6.517881 8.175922 6.188141 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980129 4.815742 0.000000 39 H 3.152732 4.691613 2.393507 0.000000 40 H 4.970389 6.179274 6.022940 4.948349 0.000000 41 H 4.520351 6.286973 4.733637 2.493934 4.298068 42 H 6.245935 7.042933 4.522031 5.253933 4.318935 43 H 6.830349 5.623621 6.644725 8.319430 9.355971 44 H 7.183447 8.308049 3.708314 4.557370 6.825466 45 H 7.949757 6.655198 7.500114 9.294539 11.201781 46 H 5.631574 5.100163 4.219409 5.944361 9.440639 47 H 9.706837 8.492912 8.836144 10.724665 13.291491 48 H 7.932152 7.348938 6.309718 8.009345 11.864037 41 42 43 44 45 41 H 0.000000 42 H 6.041748 0.000000 43 H 10.463842 7.606721 0.000000 44 H 5.539469 4.166573 9.360713 0.000000 45 H 11.637245 9.364753 2.295222 10.334899 0.000000 46 H 8.426134 7.828153 4.766000 7.323436 4.294927 47 H 13.175609 11.237185 4.714634 11.497280 2.454823 48 H 10.460083 10.015032 6.315982 8.904840 4.956939 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833778 0.0627171 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234604724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8813437646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000004 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1608 721. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000706 -0.000003373 -0.000002093 2 9 0.000000480 -0.000002272 -0.000000419 3 9 -0.000000125 0.000001971 0.000000545 4 8 0.000000080 0.000001378 0.000000858 5 7 0.000000738 -0.000000845 0.000003300 6 7 0.000000119 -0.000000090 -0.000001943 7 7 -0.000000268 0.000000824 0.000004597 8 7 0.000000567 -0.000000170 0.000006106 9 7 0.000000028 0.000002049 -0.000000652 10 6 -0.000000004 0.000000256 -0.000000247 11 6 -0.000000059 -0.000000471 -0.000001829 12 6 0.000000264 -0.000001335 0.000001935 13 6 -0.000000061 0.000000587 0.000000480 14 6 -0.000000266 0.000001324 -0.000002950 15 6 0.000000081 -0.000001386 -0.000001933 16 6 -0.000000321 -0.000000636 -0.000000242 17 6 -0.000000344 0.000002252 0.000000635 18 6 0.000000181 -0.000001814 -0.000001922 19 6 0.000000477 -0.000000176 0.000000353 20 6 -0.000000559 0.000002915 0.000000691 21 6 -0.000000064 -0.000001972 0.000003969 22 6 0.000000357 -0.000003164 -0.000002107 23 6 -0.000000642 0.000001640 0.000000099 24 6 0.000000073 -0.000000637 -0.000001522 25 6 -0.000000254 0.000000405 0.000004827 26 6 0.000000242 -0.000001930 -0.000001844 27 6 -0.000000126 0.000000864 -0.000000720 28 6 0.000000526 -0.000000894 -0.000001970 29 6 -0.000000259 0.000001749 -0.000000764 30 6 -0.000000056 0.000000556 -0.000000866 31 6 -0.000000932 0.000001095 -0.000000613 32 1 0.000000076 -0.000001280 -0.000002269 33 1 0.000000274 -0.000001515 0.000001636 34 1 0.000000553 -0.000002600 0.000001118 35 1 -0.000000401 0.000002180 -0.000002816 36 1 -0.000000343 0.000001774 -0.000003031 37 1 -0.000000221 0.000000720 -0.000004392 38 1 -0.000000364 0.000001737 0.000001903 39 1 -0.000000720 0.000003314 0.000000733 40 1 0.000000112 -0.000001150 -0.000000242 41 1 -0.000000679 0.000004200 0.000000922 42 1 0.000000733 -0.000002966 0.000003713 43 1 0.000000670 -0.000004371 -0.000002307 44 1 -0.000000109 0.000001656 0.000006593 45 1 0.000000481 -0.000003087 -0.000002742 46 1 -0.000000335 0.000001663 -0.000000458 47 1 0.000000212 -0.000001859 -0.000002202 48 1 -0.000000516 0.000002880 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006593 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000124 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.36D-10 DEPred=-8.25D-11 R= 2.86D+00 Trust test= 2.86D+00 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.08107249D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59203 0.40797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25128 0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 0.00000 -0.00000 3.12250 D5 -2.84317 -0.00000 -0.00001 -0.00000 -0.00001 -2.84318 D6 -0.75742 -0.00000 -0.00001 -0.00000 -0.00001 -0.75743 D7 1.35576 0.00000 -0.00000 -0.00000 -0.00001 1.35576 D8 3.03744 -0.00000 0.00000 -0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00000 0.00000 -1.02795 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12153 -0.00000 0.00000 0.00000 0.00000 3.12153 D13 1.97337 0.00000 0.00000 0.00000 0.00000 1.97337 D14 -2.22346 0.00000 0.00000 -0.00000 0.00000 -2.22346 D15 -0.16034 -0.00000 0.00000 -0.00000 0.00000 -0.16033 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 -0.00000 0.00000 -0.00000 0.11911 D20 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00001 0.01436 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 -0.00000 0.00000 -0.92119 D31 1.25050 -0.00000 0.00000 -0.00000 0.00000 1.25050 D32 -2.98703 0.00000 0.00000 -0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 -0.00000 0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 -0.00000 0.00000 -0.82031 D35 1.22534 0.00000 0.00000 -0.00000 0.00000 1.22534 D36 1.17484 0.00000 0.00000 -0.00000 0.00000 1.17484 D37 -2.93666 -0.00000 0.00000 -0.00000 0.00000 -2.93666 D38 -0.89101 0.00000 0.00000 -0.00000 0.00000 -0.89101 D39 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00001 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20079 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 -0.00000 0.00000 -0.00000 0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20380 -0.00000 0.00000 0.00000 0.00000 1.20380 D48 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06357 -0.00000 0.00001 0.00000 0.00001 0.06358 D50 1.14875 0.00000 0.00000 0.00000 0.00001 1.14876 D51 -1.99930 0.00000 0.00001 0.00000 0.00001 -1.99929 D52 -0.96995 0.00000 0.00001 0.00000 0.00001 -0.96994 D53 2.16519 0.00000 0.00001 0.00000 0.00001 2.16520 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92998 0.00000 0.00001 -0.00000 0.00001 1.92998 D64 -1.22229 0.00000 0.00001 -0.00000 0.00001 -1.22228 D65 -2.17097 -0.00000 0.00001 -0.00000 0.00001 -2.17097 D66 0.95994 0.00000 0.00001 -0.00000 0.00001 0.95995 D67 -0.10477 0.00000 0.00001 -0.00000 0.00001 -0.10476 D68 3.02615 0.00000 0.00001 -0.00000 0.00001 3.02616 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12335 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92638 0.00000 0.00004 -0.00000 0.00004 -2.92634 D90 0.21684 0.00000 0.00004 -0.00000 0.00004 0.21688 D91 0.22987 0.00000 0.00004 -0.00000 0.00004 0.22991 D92 -2.91009 0.00000 0.00004 -0.00000 0.00004 -2.91005 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 0.00000 -0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01140 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.046496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701247 2.596201 2 9 0 -3.549688 -0.999987 1.766480 3 9 0 -6.991847 -0.956897 -1.399041 4 8 0 -0.814829 0.236542 -1.265596 5 7 0 -2.119257 2.019135 0.700711 6 7 0 1.555791 -1.052663 0.249855 7 7 0 -1.848973 2.725781 -0.421548 8 7 0 -3.658842 3.572144 0.623497 9 7 0 8.633212 0.990193 -1.670523 10 6 0 -1.514162 -0.222345 -0.134553 11 6 0 -0.878706 -1.580821 0.288848 12 6 0 -1.367249 0.817529 1.004075 13 6 0 -2.998764 -0.433023 -0.467694 14 6 0 -0.818954 -2.561837 -0.886520 15 6 0 0.489518 -1.408354 0.897827 16 6 0 -3.943042 -0.806178 0.487309 17 6 0 -3.470911 -0.247414 -1.767012 18 6 0 2.659050 -0.984241 1.074820 19 6 0 -5.286131 -0.988507 0.208109 20 6 0 -4.810064 -0.419727 -2.100289 21 6 0 -3.203872 2.529752 1.300525 22 6 0 2.417616 -1.300330 2.383225 23 6 0 -5.695384 -0.787370 -1.100692 24 6 0 3.954105 -0.573982 0.498413 25 6 0 -2.799316 3.644596 -0.421959 26 6 0 5.152285 -0.726548 1.207344 27 6 0 3.990557 -0.017069 -0.785841 28 6 0 6.357724 -0.323881 0.655579 29 6 0 5.190597 0.387099 -1.349179 30 6 0 6.379799 0.236062 -0.627276 31 6 0 7.626004 0.652845 -1.204353 32 1 0 -1.530180 -1.997609 1.061715 33 1 0 -0.313108 1.081633 1.107623 34 1 0 -1.735304 0.429378 1.952645 35 1 0 -0.160352 -2.178862 -1.666811 36 1 0 -1.815116 -2.714645 -1.308428 37 1 0 -0.436384 -3.527045 -0.546647 38 1 0 -1.012754 1.183340 -1.366052 39 1 0 -2.758115 0.033475 -2.532427 40 1 0 -5.983030 -1.275039 0.985224 41 1 0 -5.163962 -0.273206 -3.113416 42 1 0 -3.613239 2.120631 2.212743 43 1 0 3.102533 -1.307152 3.218087 44 1 0 -2.866927 4.390567 -1.200576 45 1 0 5.152786 -1.174127 2.194912 46 1 0 3.064283 0.097064 -1.336182 47 1 0 7.280720 -0.446799 1.210506 48 1 0 5.210265 0.819955 -2.342883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755398 4.676627 0.000000 4 O 4.599861 4.266373 6.292666 0.000000 5 N 5.073733 3.506721 6.083408 2.957285 0.000000 6 N 2.560113 5.326241 8.705753 3.094912 4.810945 7 N 5.960613 4.643408 6.400528 2.824567 1.353465 8 N 7.159245 4.714096 5.975934 4.773188 2.188177 9 N 9.348029 12.813933 15.748249 9.486698 11.058801 10 C 3.851053 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107235 6.372499 2.392318 3.829919 12 C 3.663055 2.940691 6.368646 2.407098 1.449622 13 C 5.014811 2.369915 4.133590 2.419615 2.855133 14 C 3.920870 4.115178 6.398681 2.823941 5.019502 15 C 1.745042 4.151687 7.839020 3.014532 4.311873 16 C 5.234255 1.352246 3.588348 3.734388 3.369589 17 C 6.251326 3.613604 3.610506 2.745980 3.613014 18 C 2.534341 6.247164 9.962958 4.362991 5.656186 19 C 6.542596 2.333214 2.343800 4.864678 4.395185 20 C 7.400051 4.108181 2.353821 4.133921 4.586294 21 C 5.942886 3.577115 5.813186 4.189429 1.340483 22 C 1.715558 6.006605 10.146993 5.111220 5.867957 23 C 7.497712 3.587463 1.341106 4.989530 4.889807 24 C 3.981610 7.622098 11.115791 5.148923 6.606883 25 C 7.097813 5.188880 6.301249 4.032958 2.089257 26 C 4.705624 8.724204 12.422811 6.530653 7.789145 27 C 4.968944 8.020958 11.039587 4.835930 6.609523 28 C 6.079612 9.992399 13.521583 7.446509 8.794940 29 C 6.287204 9.382107 12.256458 6.007895 7.765280 30 C 6.759437 10.288469 13.446921 7.222889 8.785036 31 C 8.190472 11.681344 14.707506 8.451315 10.023280 32 H 2.775272 2.360160 6.080149 3.304472 4.075729 33 H 3.334479 3.904188 7.419200 2.568671 2.075251 34 H 3.346091 2.317268 6.386455 3.352840 2.059632 35 H 4.387980 4.966370 6.945086 2.534460 5.202466 36 H 4.787577 3.924774 5.467763 3.116394 5.151486 37 H 3.827541 4.629173 7.092695 3.850285 5.928582 38 H 5.212903 4.584289 6.350689 0.972467 2.488858 39 H 6.458471 4.491685 4.493315 2.328617 3.847619 40 H 6.949008 2.570441 2.608380 5.836212 5.085398 41 H 8.352871 5.191095 2.597628 4.752814 5.391903 42 H 5.822983 3.153005 5.825045 4.845589 2.128032 43 H 2.452440 6.815685 11.105722 6.150783 6.683447 44 H 8.043857 6.190933 6.756458 4.633708 3.130110 45 H 4.439282 8.714754 12.667115 7.041132 8.081595 46 H 4.898211 7.387465 10.111406 3.882261 5.891722 47 H 6.780240 10.858768 14.518130 8.493288 9.731407 48 H 7.108253 9.845600 12.366874 6.148388 8.026419 6 7 8 9 10 6 N 0.000000 7 N 5.130286 0.000000 8 N 6.980032 2.254789 0.000000 9 N 7.612556 10.698057 12.768069 0.000000 10 C 3.203405 2.980925 4.424075 10.334343 0.000000 11 C 2.491434 4.471342 5.864656 10.046185 1.558374 12 C 3.551144 2.430202 3.603351 10.353382 1.548998 13 C 4.652182 3.361873 4.203304 11.780289 1.536037 14 C 3.034529 5.407036 6.926098 10.127934 2.553819 15 C 1.297429 4.929540 6.487643 8.869567 2.546990 16 C 5.509474 4.205458 4.389649 12.885859 2.574302 17 C 5.475757 3.644289 4.509863 12.167613 2.548415 18 C 1.379286 6.027076 7.802569 6.864832 4.411209 19 C 6.842350 5.099652 4.860056 14.184239 3.864217 20 C 6.815269 4.634700 4.967831 13.523841 3.842662 21 C 6.049131 2.199935 1.323611 12.300973 3.533923 22 C 2.314163 6.502315 7.985048 7.766145 4.791673 23 C 7.380643 5.253413 5.111330 14.449675 4.328429 24 C 2.458217 6.738729 8.669658 5.389339 5.515998 25 C 6.440694 1.321883 1.355364 11.802859 4.085029 26 C 3.736029 7.974301 9.821181 4.831788 6.818828 27 C 2.841339 6.461892 8.566329 4.832338 5.546913 28 C 4.873838 8.821027 10.747634 3.509329 7.912092 29 C 4.223937 7.475659 9.609815 3.509784 6.841091 30 C 5.069638 8.599635 10.652145 2.595178 7.922596 31 C 6.470778 9.730624 11.798775 1.159995 9.244082 32 H 3.327950 4.961059 5.978744 10.940138 2.140765 33 H 2.963742 2.720380 4.198924 9.368196 2.164692 34 H 3.990895 3.305023 3.917092 10.997635 2.197736 35 H 2.808394 5.334570 7.110486 9.347176 2.829942 36 H 4.068592 5.512343 6.830473 11.091641 2.771301 37 H 3.275018 6.411621 7.883651 10.194416 3.500352 38 H 3.769388 1.992605 4.082459 9.652703 1.934929 39 H 5.246958 3.539895 4.826317 11.463880 2.713423 40 H 7.577865 5.922499 5.387752 15.027269 4.725764 41 H 7.554748 5.218163 5.569257 13.929830 4.711396 42 H 6.375076 3.227743 2.152829 12.897023 3.924979 43 H 3.356721 7.350435 8.732446 7.730764 5.807828 44 H 7.161908 2.101101 2.150392 12.001524 4.923955 45 H 4.091012 8.430882 10.131200 5.633759 7.126043 46 H 2.472435 5.646839 7.817732 5.649995 4.744269 47 H 5.836500 9.802048 11.669211 3.492064 8.899972 48 H 4.856354 7.560195 9.748590 3.492509 7.154092 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075521 0.000000 15 C 1.507526 2.900591 3.870921 2.495299 0.000000 16 C 3.166957 3.088394 1.393893 3.837925 4.492074 17 C 3.567081 3.638463 1.394848 3.628319 4.912652 18 C 3.672788 4.411628 5.890165 4.293271 2.217671 19 C 4.447781 4.387819 2.448943 4.860992 5.831818 20 C 4.744649 4.798005 2.438514 4.689438 6.168603 21 C 4.829772 2.528393 3.456401 6.032850 5.414053 22 C 3.915460 4.551108 6.182000 4.770537 2.436316 23 C 5.075508 5.073312 2.792492 5.193666 6.529373 24 C 4.941022 5.523478 7.021084 5.352729 3.585955 25 C 5.612395 3.475155 4.082751 6.531269 6.171756 26 C 6.160054 6.702971 8.326554 6.588494 4.722506 27 C 5.225897 5.710205 7.008912 5.442186 4.126462 28 C 7.353931 7.816615 9.424304 7.674062 5.972487 29 C 6.587282 6.980575 8.277394 6.710066 5.511155 30 C 7.538318 7.938272 9.403754 7.727710 6.302813 31 C 8.919025 9.261905 10.705487 9.041710 7.719918 32 H 1.093368 2.820437 2.635101 2.149376 2.110275 33 H 2.842349 1.091645 3.462449 4.184180 2.624549 34 H 2.746430 1.088995 2.863234 4.224680 3.072415 35 H 2.167554 4.191490 3.541527 1.090542 2.755609 36 H 2.171109 4.245527 2.704376 1.092563 3.447506 37 H 2.163675 4.706014 4.018083 1.092474 2.726289 38 H 3.224476 2.424250 2.713653 3.780722 3.754843 39 H 3.754694 3.880218 2.130412 3.633869 4.938890 40 H 5.160675 5.068000 3.424297 5.641538 6.474510 41 H 5.625716 5.706002 3.422495 5.392216 7.024277 42 H 4.987964 2.864162 3.752795 6.272078 5.569143 43 H 4.950312 5.421722 7.181567 5.813785 3.495954 44 H 6.467525 4.458264 4.880729 7.254567 7.021147 45 H 6.338562 6.920668 8.607350 6.861680 4.845964 46 H 4.582923 5.063038 6.147829 4.727736 3.726459 47 H 8.289251 8.742340 10.415581 8.629926 6.866060 48 H 7.054453 7.380097 8.513192 7.064630 6.144348 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630572 6.796716 0.000000 19 C 1.383866 2.783045 7.992315 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512282 4.146534 6.839074 4.231704 4.779625 22 C 6.655573 7.280649 1.367525 8.010998 8.550832 23 C 2.364911 2.384075 8.635287 1.385967 1.384972 24 C 7.900568 7.769792 1.475712 9.254084 9.142632 25 C 4.684471 4.172284 7.311651 5.295930 4.835144 26 C 9.124131 9.134324 2.510018 10.489405 10.501570 27 C 8.073760 7.529228 2.484028 9.380222 8.907348 28 C 10.313423 10.123086 3.780480 11.671388 11.503195 29 C 9.392548 8.694764 3.763652 10.680790 10.061231 30 C 10.435019 9.928205 4.269689 11.759735 11.305436 31 C 11.782754 11.147582 5.704850 13.092452 12.514348 32 H 2.751609 3.851145 4.310073 3.981721 4.821372 33 H 4.138241 4.472316 3.619755 5.461279 5.724281 34 H 2.923682 4.160075 4.698855 4.202639 5.157655 35 H 4.564344 3.834102 4.110072 5.586222 4.990219 36 H 3.375645 3.006524 5.356522 4.162617 3.855309 37 H 4.557283 4.631806 4.321657 5.525747 5.585545 38 H 3.997464 2.872344 4.913085 5.045458 4.186704 39 H 3.350802 1.082976 6.587386 3.865986 2.145374 40 H 2.151581 3.865431 8.647435 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413518 4.633178 7.090606 4.060033 5.146654 43 H 7.572863 8.317718 2.212361 8.918026 9.575064 44 H 5.568944 4.711317 8.037562 6.063940 5.265376 45 H 9.262040 9.535397 2.740326 10.627927 10.875489 46 H 7.296819 6.558433 2.673269 8.561116 7.928195 47 H 11.252777 11.158088 4.654792 12.618398 12.535915 48 H 9.717887 8.765485 4.630823 10.952279 10.099637 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793410 8.844296 0.000000 24 C 7.843034 2.537891 9.783420 0.000000 25 C 2.091290 7.716070 5.337623 8.015746 0.000000 26 C 8.968697 3.031557 11.090656 1.400534 9.218975 27 C 7.911955 3.763493 9.721623 1.400282 7.722861 28 C 9.999164 4.411650 12.189205 2.421701 10.037992 29 C 9.059746 4.946481 10.951973 2.422021 8.678119 30 C 10.041124 5.207927 12.127720 2.794162 9.793693 31 C 11.273127 6.619132 13.399416 4.229345 10.874283 32 H 4.832729 4.221099 4.846608 5.693979 5.970467 33 H 3.238947 3.841583 6.110542 4.617499 3.884538 34 H 2.644526 4.519296 5.146414 5.957423 4.136241 35 H 6.343433 4.880628 5.735270 4.918597 6.513559 36 H 6.019882 5.791771 4.337513 6.413347 6.495723 37 H 6.910559 4.657009 5.955658 5.393434 7.551916 38 H 3.704654 5.656247 5.087351 5.588747 3.184478 39 H 4.595827 7.261602 3.369154 7.389783 4.182819 40 H 4.722242 8.516214 2.161390 9.973721 6.026525 41 H 5.584031 9.420635 2.144255 9.811979 5.308924 42 H 1.080325 6.935650 4.875516 8.213681 3.150650 43 H 7.626901 1.079885 9.814549 2.942675 8.520656 44 H 3.135550 8.553147 5.900947 8.605799 1.080411 45 H 9.184355 2.744548 11.344311 2.162202 9.659402 46 H 7.222185 4.025528 8.807352 2.146585 6.913942 47 H 10.899294 5.074796 13.184722 3.404353 11.000526 48 H 9.327139 5.884776 11.093229 3.404991 8.707580 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803833 6.149353 8.073743 7.527821 8.391051 33 H 5.757602 4.828445 6.832262 6.067044 6.965620 34 H 7.023569 6.362712 8.230849 7.672805 8.517526 35 H 6.212415 4.762300 7.163781 5.942870 7.048835 36 H 7.669832 6.423072 8.738901 7.661755 8.736548 37 H 6.492495 5.654640 7.606938 6.901268 7.786388 38 H 6.948219 5.177910 7.789907 6.254267 7.489524 39 H 8.782822 6.971205 9.663830 8.044076 9.336601 40 H 11.151028 10.207429 12.381743 11.535254 12.558787 41 H 11.193723 9.449256 12.122588 10.524516 11.819420 42 H 9.271012 8.448608 10.383665 9.654012 10.558319 43 H 2.929449 4.299342 4.257879 5.300040 5.282878 44 H 9.812782 8.162374 10.524519 8.998529 10.153350 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280011 3.311359 0.000000 34 H 9.881835 2.593472 1.778241 0.000000 35 H 8.298179 3.058453 4.283882 4.731158 0.000000 36 H 10.024249 2.492571 4.743949 4.530546 1.775879 37 H 9.105282 2.474347 4.898134 4.856639 1.774418 38 H 8.656542 4.034875 2.572726 3.479121 3.481586 39 H 10.487008 4.307085 4.508510 4.617224 3.520241 40 H 13.918218 4.511744 6.141409 4.678046 6.461715 41 H 12.964773 5.797383 6.571419 6.157458 5.546197 42 H 11.838561 4.756458 3.632034 2.540596 6.742329 43 H 6.622790 5.156423 4.671932 5.293538 5.938731 44 H 11.138769 6.907506 4.774811 5.187908 7.120415 45 H 4.583627 6.828198 6.012208 7.076419 6.644685 46 H 4.597344 5.589870 4.283494 5.827765 3.960735 47 H 2.675814 8.947575 7.746799 9.088847 8.163856 48 H 2.675812 8.059997 6.517830 8.175881 6.188175 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980124 4.815740 0.000000 39 H 3.152710 4.691595 2.393513 0.000000 40 H 4.970393 6.179275 6.022937 4.948349 0.000000 41 H 4.520329 6.286952 4.733639 2.493933 4.298068 42 H 6.245941 7.042931 4.522036 5.253960 4.318945 43 H 6.830347 5.623618 6.644732 8.319429 9.355969 44 H 7.183451 8.308052 3.708321 4.557402 6.825460 45 H 7.949733 6.655163 7.500133 9.294536 11.201782 46 H 5.631608 5.100216 4.219374 5.944356 9.440628 47 H 9.706821 8.492891 8.836159 10.724664 13.291493 48 H 7.932180 7.348981 6.309692 8.009342 11.864027 41 42 43 44 45 41 H 0.000000 42 H 6.041785 0.000000 43 H 10.463838 7.606708 0.000000 44 H 5.539504 4.166573 9.360717 0.000000 45 H 11.637238 9.364771 2.295238 10.334938 0.000000 46 H 8.426131 7.828090 4.765989 7.323374 4.294927 47 H 13.175604 11.237193 4.714640 11.497311 2.454824 48 H 10.460082 10.014974 6.315972 8.904783 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627172 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234731771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8813564793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 3448 3027. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000554 -0.000003468 -0.000002298 2 9 0.000000378 -0.000002242 -0.000000379 3 9 -0.000000319 0.000002012 0.000000484 4 8 -0.000000261 0.000001680 0.000000653 5 7 0.000000215 -0.000001010 0.000003202 6 7 0.000000150 -0.000000416 -0.000001655 7 7 -0.000000022 0.000000604 0.000004157 8 7 0.000000279 -0.000000804 0.000005638 9 7 -0.000000325 0.000001945 -0.000000583 10 6 -0.000000048 0.000000241 0.000000147 11 6 0.000000034 -0.000000434 -0.000001796 12 6 0.000000263 -0.000001310 0.000001518 13 6 -0.000000128 0.000000688 0.000000216 14 6 -0.000000264 0.000001161 -0.000003088 15 6 0.000000085 -0.000001250 -0.000001778 16 6 0.000000074 -0.000000569 -0.000000001 17 6 -0.000000387 0.000002401 0.000000611 18 6 0.000000249 -0.000001543 -0.000001764 19 6 0.000000087 -0.000000156 0.000000071 20 6 -0.000000493 0.000002861 0.000000675 21 6 0.000000395 -0.000001573 0.000004239 22 6 0.000000519 -0.000003214 -0.000002199 23 6 -0.000000310 0.000001568 0.000000337 24 6 0.000000071 -0.000000790 -0.000001561 25 6 -0.000000009 0.000000615 0.000005574 26 6 0.000000288 -0.000001798 -0.000002045 27 6 -0.000000162 0.000000930 -0.000000819 28 6 0.000000149 -0.000001062 -0.000001834 29 6 -0.000000263 0.000001590 -0.000000514 30 6 -0.000000086 0.000000648 -0.000001085 31 6 -0.000000372 0.000001284 -0.000000706 32 1 0.000000209 -0.000001402 -0.000002152 33 1 0.000000325 -0.000001490 0.000001622 34 1 0.000000462 -0.000002568 0.000001080 35 1 -0.000000434 0.000002170 -0.000002723 36 1 -0.000000358 0.000001740 -0.000003042 37 1 -0.000000212 0.000000698 -0.000004438 38 1 -0.000000301 0.000001779 0.000001910 39 1 -0.000000574 0.000003397 0.000000794 40 1 0.000000189 -0.000001171 -0.000000189 41 1 -0.000000713 0.000004222 0.000000946 42 1 0.000000569 -0.000002860 0.000003744 43 1 0.000000712 -0.000004356 -0.000002341 44 1 -0.000000151 0.000001620 0.000006584 45 1 0.000000477 -0.000003080 -0.000002600 46 1 -0.000000297 0.000001633 -0.000000463 47 1 0.000000269 -0.000001824 -0.000002140 48 1 -0.000000511 0.000002904 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006584 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000018 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 1.74D-10 DEPred=-4.05D-11 R=-4.30D+00 Trust test=-4.30D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.53602453D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84318 -0.00000 0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 -0.00000 -0.00000 -0.75743 D7 1.35576 -0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00000 0.00000 -1.02795 D11 1.05841 -0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12153 0.00000 0.00000 0.00000 0.00000 3.12153 D13 1.97337 0.00000 0.00000 0.00000 0.00000 1.97337 D14 -2.22346 0.00000 0.00000 0.00000 0.00000 -2.22346 D15 -0.16033 0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92119 D31 1.25050 0.00000 0.00000 0.00000 0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 0.00000 0.00000 -0.82031 D35 1.22534 -0.00000 0.00000 0.00000 0.00000 1.22534 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 0.00000 0.00000 0.00000 0.00000 -2.93666 D38 -0.89101 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06358 0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99929 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16520 0.00000 0.00000 0.00000 0.00000 2.16520 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92998 -0.00000 0.00000 -0.00000 -0.00000 1.92998 D64 -1.22228 -0.00000 0.00000 -0.00000 -0.00000 -1.22228 D65 -2.17097 -0.00000 0.00000 -0.00000 -0.00000 -2.17097 D66 0.95995 -0.00000 0.00000 -0.00000 -0.00000 0.95995 D67 -0.10476 -0.00000 0.00000 -0.00000 -0.00000 -0.10476 D68 3.02616 -0.00000 0.00000 -0.00000 -0.00000 3.02616 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92634 0.00000 0.00000 0.00000 0.00000 -2.92634 D90 0.21688 0.00000 0.00000 0.00000 0.00000 0.21688 D91 0.22991 0.00000 0.00000 0.00000 0.00000 0.22992 D92 -2.91005 0.00000 0.00000 0.00000 0.00000 -2.91005 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.553434D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701245 2.596200 2 9 0 -3.549687 -0.999981 1.766481 3 9 0 -6.991848 -0.956898 -1.399037 4 8 0 -0.814830 0.236542 -1.265599 5 7 0 -2.119257 2.019135 0.700709 6 7 0 1.555791 -1.052664 0.249854 7 7 0 -1.848977 2.725779 -0.421552 8 7 0 -3.658843 3.572143 0.623499 9 7 0 8.633214 0.990194 -1.670519 10 6 0 -1.514161 -0.222345 -0.134555 11 6 0 -0.878705 -1.580820 0.288846 12 6 0 -1.367248 0.817529 1.004072 13 6 0 -2.998764 -0.433023 -0.467695 14 6 0 -0.818953 -2.561837 -0.886522 15 6 0 0.489518 -1.408354 0.897826 16 6 0 -3.943042 -0.806176 0.487310 17 6 0 -3.470913 -0.247416 -1.767012 18 6 0 2.659050 -0.984241 1.074820 19 6 0 -5.286131 -0.988504 0.208111 20 6 0 -4.810066 -0.419730 -2.100288 21 6 0 -3.203869 2.529752 1.300527 22 6 0 2.417615 -1.300329 2.383224 23 6 0 -5.695385 -0.787371 -1.100690 24 6 0 3.954105 -0.573982 0.498414 25 6 0 -2.799321 3.644595 -0.421960 26 6 0 5.152286 -0.726552 1.207343 27 6 0 3.990558 -0.017065 -0.785838 28 6 0 6.357725 -0.323886 0.655579 29 6 0 5.190598 0.387103 -1.349176 30 6 0 6.379800 0.236062 -0.627274 31 6 0 7.626005 0.652844 -1.204349 32 1 0 -1.530180 -1.997608 1.061713 33 1 0 -0.313106 1.081634 1.107618 34 1 0 -1.735300 0.429379 1.952643 35 1 0 -0.160350 -2.178861 -1.666813 36 1 0 -1.815115 -2.714644 -1.308431 37 1 0 -0.436384 -3.527045 -0.546649 38 1 0 -1.012757 1.183339 -1.366056 39 1 0 -2.758117 0.033471 -2.532429 40 1 0 -5.983029 -1.275035 0.985228 41 1 0 -5.163965 -0.273211 -3.113415 42 1 0 -3.613233 2.120633 2.212746 43 1 0 3.102532 -1.307150 3.218087 44 1 0 -2.866935 4.390564 -1.200578 45 1 0 5.152786 -1.174135 2.194910 46 1 0 3.064284 0.097071 -1.336179 47 1 0 7.280720 -0.446807 1.210506 48 1 0 5.210267 0.819962 -2.342878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755396 4.676627 0.000000 4 O 4.599862 4.266373 6.292667 0.000000 5 N 5.073732 3.506716 6.083407 2.957286 0.000000 6 N 2.560113 5.326241 8.705753 3.094914 4.810946 7 N 5.960614 4.643403 6.400523 2.824567 1.353465 8 N 7.159243 4.714090 5.975933 4.773189 2.188177 9 N 9.348029 12.813931 15.748251 9.486701 11.058801 10 C 3.851053 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107237 6.372499 2.392318 3.829919 12 C 3.663054 2.940689 6.368646 2.407097 1.449622 13 C 5.014809 2.369915 4.133590 2.419615 2.855132 14 C 3.920870 4.115182 6.398682 2.823941 5.019502 15 C 1.745042 4.151687 7.839019 3.014533 4.311872 16 C 5.234253 1.352246 3.588348 3.734388 3.369586 17 C 6.251325 3.613604 3.610506 2.745980 3.613015 18 C 2.534341 6.247163 9.962958 4.362993 5.656186 19 C 6.542594 2.333214 2.343800 4.864678 4.395183 20 C 7.400049 4.108181 2.353821 4.133922 4.586294 21 C 5.942883 3.577111 5.813188 4.189430 1.340483 22 C 1.715558 6.006602 10.146992 5.111221 5.867956 23 C 7.497710 3.587464 1.341106 4.989530 4.889806 24 C 3.981610 7.622097 11.115792 5.148926 6.606884 25 C 7.097813 5.188873 6.301245 4.032958 2.089256 26 C 4.705624 8.724203 12.422812 6.530655 7.789147 27 C 4.968943 8.020957 11.039589 4.835932 6.609522 28 C 6.079612 9.992397 13.521584 7.446512 8.794942 29 C 6.287203 9.382106 12.256460 6.007897 7.765279 30 C 6.759437 10.288468 13.446923 7.222892 8.785037 31 C 8.190472 11.681342 14.707508 8.451317 10.023280 32 H 2.775272 2.360163 6.080147 3.304472 4.075729 33 H 3.334480 3.904187 7.419200 2.568670 2.075251 34 H 3.346087 2.317267 6.386456 3.352840 2.059632 35 H 4.387980 4.966374 6.945089 2.534460 5.202466 36 H 4.787577 3.924779 5.467764 3.116392 5.151486 37 H 3.827542 4.629177 7.092695 3.850285 5.928581 38 H 5.212905 4.584287 6.350687 0.972467 2.488859 39 H 6.458471 4.491685 4.493315 2.328617 3.847621 40 H 6.949006 2.570441 2.608380 5.836212 5.085395 41 H 8.352869 5.191095 2.597629 4.752814 5.391905 42 H 5.822978 3.153002 5.825050 4.845590 2.128032 43 H 2.452440 6.815682 11.105720 6.150784 6.683445 44 H 8.043857 6.190926 6.756451 4.633709 3.130110 45 H 4.439282 8.714753 12.667114 7.041134 8.081598 46 H 4.898211 7.387464 10.111408 3.882262 5.891718 47 H 6.780240 10.858767 14.518130 8.493291 9.731410 48 H 7.108253 9.845599 12.366878 6.148390 8.026417 6 7 8 9 10 6 N 0.000000 7 N 5.130289 0.000000 8 N 6.980033 2.254789 0.000000 9 N 7.612556 10.698061 12.768071 0.000000 10 C 3.203406 2.980924 4.424075 10.334344 0.000000 11 C 2.491434 4.471341 5.864656 10.046185 1.558374 12 C 3.551144 2.430202 3.603351 10.353380 1.548998 13 C 4.652182 3.361870 4.203304 11.780290 1.536037 14 C 3.034529 5.407035 6.926099 10.127934 2.553819 15 C 1.297429 4.929541 6.487642 8.869566 2.546990 16 C 5.509474 4.205453 4.389646 12.885859 2.574302 17 C 5.475758 3.644287 4.509866 12.167616 2.548415 18 C 1.379286 6.027079 7.802570 6.864832 4.411209 19 C 6.842350 5.099647 4.860053 14.184240 3.864217 20 C 6.815270 4.634698 4.967834 13.523844 3.842662 21 C 6.049131 2.199935 1.323611 12.300971 3.533923 22 C 2.314163 6.502317 7.985046 7.766144 4.791673 23 C 7.380644 5.253408 5.111330 14.449678 4.328429 24 C 2.458217 6.738734 8.669659 5.389339 5.515999 25 C 6.440696 1.321883 1.355364 11.802864 4.085029 26 C 3.736028 7.974307 9.821183 4.831787 6.818829 27 C 2.841340 6.461894 8.566328 4.832337 5.546913 28 C 4.873838 8.821033 10.747637 3.509329 7.912093 29 C 4.223937 7.475662 9.609815 3.509784 6.841092 30 C 5.069638 8.599639 10.652146 2.595178 7.922597 31 C 6.470778 9.730628 11.798777 1.159995 9.244083 32 H 3.327950 4.961058 5.978743 10.940138 2.140765 33 H 2.963741 2.720381 4.198924 9.368193 2.164692 34 H 3.990893 3.305023 3.917092 10.997631 2.197736 35 H 2.808394 5.334570 7.110487 9.347176 2.829943 36 H 4.068592 5.512341 6.830474 11.091641 2.771301 37 H 3.275018 6.411620 7.883651 10.194417 3.500352 38 H 3.769391 1.992605 4.082460 9.652707 1.934929 39 H 5.246960 3.539895 4.826322 11.463884 2.713423 40 H 7.577865 5.922493 5.387747 15.027269 4.725764 41 H 7.554749 5.218161 5.569260 13.929834 4.711396 42 H 6.375074 3.227743 2.152829 12.897019 3.924980 43 H 3.356721 7.350437 8.732444 7.730763 5.807828 44 H 7.161912 2.101101 2.150392 12.001532 4.923955 45 H 4.091011 8.430889 10.131204 5.633759 7.126044 46 H 2.472436 5.646838 7.817729 5.649994 4.744269 47 H 5.836500 9.802056 11.669215 3.492064 8.899973 48 H 4.856354 7.560196 9.748589 3.492508 7.154092 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075522 0.000000 15 C 1.507526 2.900590 3.870921 2.495299 0.000000 16 C 3.166957 3.088394 1.393893 3.837927 4.492074 17 C 3.567080 3.638464 1.394848 3.628318 4.912652 18 C 3.672788 4.411627 5.890165 4.293271 2.217671 19 C 4.447781 4.387819 2.448943 4.860995 5.831818 20 C 4.744649 4.798005 2.438514 4.689438 6.168602 21 C 4.829772 2.528393 3.456402 6.032851 5.414052 22 C 3.915460 4.551107 6.182000 4.770537 2.436316 23 C 5.075507 5.073312 2.792492 5.193667 6.529373 24 C 4.941022 5.523476 7.021084 5.352729 3.585955 25 C 5.612395 3.475155 4.082748 6.531268 6.171757 26 C 6.160054 6.702971 8.326555 6.588493 4.722505 27 C 5.225897 5.710202 7.008913 5.442187 4.126462 28 C 7.353931 7.816615 9.424305 7.674061 5.972487 29 C 6.587282 6.980572 8.277395 6.710068 5.511156 30 C 7.538318 7.938271 9.403755 7.727710 6.302813 31 C 8.919024 9.261903 10.705489 9.041710 7.719918 32 H 1.093368 2.820438 2.635100 2.149376 2.110275 33 H 2.842350 1.091645 3.462449 4.184179 2.624549 34 H 2.746430 1.088995 2.863235 4.224680 3.072412 35 H 2.167554 4.191490 3.541529 1.090542 2.755609 36 H 2.171109 4.245527 2.704377 1.092563 3.447506 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780722 3.754845 39 H 3.754693 3.880219 2.130412 3.633867 4.938890 40 H 5.160676 5.067999 3.424297 5.641541 6.474510 41 H 5.625715 5.706003 3.422495 5.392215 7.024277 42 H 4.987964 2.864162 3.752798 6.272080 5.569141 43 H 4.950312 5.421720 7.181566 5.813785 3.495954 44 H 6.467524 4.458264 4.880726 7.254566 7.021148 45 H 6.338561 6.920669 8.607350 6.861677 4.845963 46 H 4.582924 5.063033 6.147830 4.727739 3.726459 47 H 8.289250 8.742340 10.415582 8.629924 6.866059 48 H 7.054453 7.380093 8.513194 7.064633 6.144349 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630572 6.796717 0.000000 19 C 1.383866 2.783045 7.992314 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512280 4.146538 6.839072 4.231704 4.779629 22 C 6.655572 7.280649 1.367525 8.010996 8.550831 23 C 2.364911 2.384075 8.635287 1.385967 1.384972 24 C 7.900567 7.769793 1.475712 9.254084 9.142633 25 C 4.684466 4.172283 7.311654 5.295925 4.835143 26 C 9.124131 9.134326 2.510018 10.489405 10.501572 27 C 8.073760 7.529230 2.484028 9.380223 8.907351 28 C 10.313423 10.123088 3.780480 11.671388 11.503197 29 C 9.392549 8.694767 3.763652 10.680791 10.061234 30 C 10.435019 9.928207 4.269689 11.759735 11.305438 31 C 11.782754 11.147585 5.704850 13.092453 12.514351 32 H 2.751609 3.851143 4.310073 3.981720 4.821369 33 H 4.138241 4.472317 3.619755 5.461278 5.724282 34 H 2.923682 4.160077 4.698851 4.202640 5.157656 35 H 4.564347 3.834103 4.110071 5.586225 4.990220 36 H 3.375649 3.006522 5.356522 4.162620 3.855308 37 H 4.557285 4.631805 4.321657 5.525748 5.585543 38 H 3.997462 2.872343 4.913089 5.045456 4.186703 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865431 8.647434 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413519 4.633183 7.090603 4.060035 5.146661 43 H 7.572861 8.317717 2.212361 8.918023 9.575063 44 H 5.568938 4.711315 8.037566 6.063933 5.265373 45 H 9.262039 9.535398 2.740325 10.627926 10.875490 46 H 7.296819 6.558436 2.673269 8.561117 7.928198 47 H 11.252777 11.158090 4.654792 12.618398 12.535916 48 H 9.717888 8.765489 4.630823 10.952281 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887877 0.000000 23 C 4.793412 8.844295 0.000000 24 C 7.843032 2.537891 9.783421 0.000000 25 C 2.091290 7.716071 5.337619 8.015750 0.000000 26 C 8.968697 3.031557 11.090657 1.400534 9.218981 27 C 7.911952 3.763492 9.721625 1.400282 7.722863 28 C 9.999164 4.411650 12.189206 2.421701 10.037998 29 C 9.059744 4.946481 10.951975 2.422021 8.678122 30 C 10.041123 5.207927 12.127722 2.794162 9.793698 31 C 11.273126 6.619131 13.399418 4.229345 10.874288 32 H 4.832729 4.221099 4.846606 5.693979 5.970466 33 H 3.238946 3.841583 6.110542 4.617498 3.884539 34 H 2.644526 4.519292 5.146416 5.957420 4.136241 35 H 6.343434 4.880628 5.735272 4.918596 6.513560 36 H 6.019883 5.791771 4.337515 6.413347 6.495722 37 H 6.910559 4.657009 5.955658 5.393434 7.551916 38 H 3.704655 5.656250 5.087349 5.588752 3.184479 39 H 4.595831 7.261602 3.369154 7.389786 4.182820 40 H 4.722240 8.516212 2.161390 9.973721 6.026519 41 H 5.584036 9.420635 2.144255 9.811981 5.308923 42 H 1.080325 6.935645 4.875521 8.213677 3.150649 43 H 7.626896 1.079885 9.814547 2.942675 8.520656 44 H 3.135550 8.553149 5.900942 8.605805 1.080411 45 H 9.184356 2.744548 11.344310 2.162202 9.659409 46 H 7.222181 4.025527 8.807354 2.146585 6.913941 47 H 10.899295 5.074796 13.184723 3.404353 11.000534 48 H 9.327136 5.884775 11.093232 3.404991 8.707581 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803832 6.149353 8.073743 7.527821 8.391051 33 H 5.757603 4.828441 6.832262 6.067040 6.965618 34 H 7.023566 6.362707 8.230846 7.672800 8.517523 35 H 6.212413 4.762302 7.163780 5.942871 7.048834 36 H 7.669830 6.423073 8.738899 7.661756 8.736548 37 H 6.492494 5.654643 7.606937 6.901270 7.786388 38 H 6.948224 5.177913 7.789912 6.254270 7.489528 39 H 8.782824 6.971208 9.663833 8.044080 9.336605 40 H 11.151027 10.207429 12.381743 11.535254 12.558787 41 H 11.193725 9.449260 12.122591 10.524520 11.819423 42 H 9.271009 8.448603 10.383662 9.654008 10.558316 43 H 2.929450 4.299340 4.257879 5.300038 5.282877 44 H 9.812790 8.162377 10.524528 8.998534 10.153358 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280009 3.311361 0.000000 34 H 9.881831 2.593473 1.778241 0.000000 35 H 8.298179 3.058454 4.283880 4.731157 0.000000 36 H 10.024249 2.492571 4.743949 4.530547 1.775879 37 H 9.105282 2.474347 4.898134 4.856638 1.774418 38 H 8.656546 4.034875 2.572726 3.479122 3.481586 39 H 10.487012 4.307083 4.508510 4.617225 3.520241 40 H 13.918218 4.511744 6.141408 4.678047 6.461719 41 H 12.964777 5.797381 6.571419 6.157460 5.546198 42 H 11.838557 4.756459 3.632033 2.540595 6.742331 43 H 6.622789 5.156423 4.671932 5.293534 5.938731 44 H 11.138777 6.907504 4.774812 5.187907 7.120416 45 H 4.583627 6.828197 6.012210 7.076417 6.644682 46 H 4.597344 5.589871 4.283488 5.827760 3.960739 47 H 2.675814 8.947574 7.746800 9.088845 8.163854 48 H 2.675812 8.059998 6.517825 8.175876 6.188177 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980122 4.815740 0.000000 39 H 3.152707 4.691592 2.393512 0.000000 40 H 4.970398 6.179277 6.022935 4.948349 0.000000 41 H 4.520326 6.286950 4.733638 2.493933 4.298068 42 H 6.245944 7.042932 4.522037 5.253965 4.318946 43 H 6.830348 5.623619 6.644735 8.319429 9.355966 44 H 7.183448 8.308052 3.708321 4.557403 6.825452 45 H 7.949730 6.655160 7.500139 9.294538 11.201781 46 H 5.631611 5.100220 4.219376 5.944359 9.440629 47 H 9.706820 8.492889 8.836165 10.724667 13.291492 48 H 7.932182 7.348984 6.309695 8.009347 11.864028 41 42 43 44 45 41 H 0.000000 42 H 6.041792 0.000000 43 H 10.463838 7.606701 0.000000 44 H 5.539502 4.166573 9.360720 0.000000 45 H 11.637238 9.364769 2.295240 10.334947 0.000000 46 H 8.426135 7.828084 4.765988 7.323375 4.294927 47 H 13.175606 11.237190 4.714640 11.497321 2.454824 48 H 10.460087 10.014969 6.315971 8.904787 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627172 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9235537134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8814370112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000568 -0.000003483 -0.000002310 2 9 0.000000373 -0.000002284 -0.000000384 3 9 -0.000000334 0.000002005 0.000000463 4 8 -0.000000258 0.000001637 0.000000630 5 7 0.000000214 -0.000000924 0.000003303 6 7 0.000000061 -0.000000413 -0.000001648 7 7 0.000000001 0.000000635 0.000004151 8 7 0.000000286 -0.000000809 0.000005661 9 7 -0.000000329 0.000001928 -0.000000586 10 6 -0.000000034 0.000000204 0.000000163 11 6 0.000000032 -0.000000400 -0.000001793 12 6 0.000000294 -0.000001342 0.000001508 13 6 -0.000000112 0.000000663 0.000000254 14 6 -0.000000270 0.000001166 -0.000003073 15 6 0.000000139 -0.000001214 -0.000001818 16 6 0.000000113 -0.000000567 -0.000000007 17 6 -0.000000422 0.000002407 0.000000565 18 6 0.000000248 -0.000001518 -0.000001770 19 6 0.000000021 -0.000000177 0.000000013 20 6 -0.000000490 0.000002882 0.000000680 21 6 0.000000306 -0.000001657 0.000004163 22 6 0.000000507 -0.000003243 -0.000002174 23 6 -0.000000269 0.000001586 0.000000396 24 6 0.000000090 -0.000000801 -0.000001549 25 6 0.000000029 0.000000647 0.000005576 26 6 0.000000263 -0.000001741 -0.000002023 27 6 -0.000000159 0.000000877 -0.000000835 28 6 0.000000135 -0.000001027 -0.000001836 29 6 -0.000000240 0.000001566 -0.000000540 30 6 -0.000000076 0.000000631 -0.000001069 31 6 -0.000000352 0.000001318 -0.000000723 32 1 0.000000205 -0.000001407 -0.000002156 33 1 0.000000301 -0.000001491 0.000001618 34 1 0.000000456 -0.000002564 0.000001094 35 1 -0.000000436 0.000002172 -0.000002723 36 1 -0.000000366 0.000001739 -0.000003045 37 1 -0.000000210 0.000000702 -0.000004441 38 1 -0.000000282 0.000001802 0.000001914 39 1 -0.000000569 0.000003396 0.000000804 40 1 0.000000203 -0.000001173 -0.000000186 41 1 -0.000000714 0.000004223 0.000000955 42 1 0.000000569 -0.000002864 0.000003731 43 1 0.000000721 -0.000004364 -0.000002322 44 1 -0.000000141 0.000001645 0.000006577 45 1 0.000000477 -0.000003074 -0.000002602 46 1 -0.000000304 0.000001636 -0.000000468 47 1 0.000000269 -0.000001829 -0.000002138 48 1 -0.000000516 0.000002901 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006577 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000037 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 Trust test= 0.00D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.34902463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 0.00001 0.00001 -2.84317 D6 -0.75743 -0.00000 0.00000 0.00001 0.00001 -0.75742 D7 1.35575 -0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00001 -0.00001 -1.02796 D11 1.05841 -0.00000 0.00000 -0.00001 -0.00001 1.05840 D12 3.12153 -0.00000 0.00000 -0.00001 -0.00001 3.12153 D13 1.97337 -0.00000 0.00000 -0.00001 -0.00001 1.97336 D14 -2.22346 -0.00000 0.00000 -0.00001 -0.00001 -2.22347 D15 -0.16033 -0.00000 0.00000 -0.00001 -0.00001 -0.16034 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00001 -0.00001 -0.92119 D31 1.25050 -0.00000 0.00000 -0.00001 -0.00001 1.25049 D32 -2.98703 -0.00000 0.00000 -0.00001 -0.00001 -2.98704 D33 -2.99200 -0.00000 0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82031 -0.00000 0.00000 -0.00001 -0.00001 -0.82032 D35 1.22534 -0.00000 0.00000 -0.00001 -0.00001 1.22534 D36 1.17484 -0.00000 0.00000 -0.00001 -0.00001 1.17483 D37 -2.93666 -0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00001 -0.00001 -0.89101 D39 1.23015 -0.00000 0.00000 -0.00001 -0.00001 1.23014 D40 -0.85400 -0.00000 0.00000 -0.00001 -0.00001 -0.85401 D41 -2.96120 -0.00000 0.00000 -0.00001 -0.00001 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00001 -0.00001 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00001 -0.00001 1.20079 D44 -0.90640 -0.00000 0.00000 -0.00001 -0.00001 -0.90641 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97219 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 -0.00000 0.00000 -0.00001 -0.00001 -3.07156 D49 0.06358 -0.00000 0.00000 -0.00001 -0.00001 0.06357 D50 1.14876 -0.00000 0.00000 -0.00001 -0.00001 1.14875 D51 -1.99929 -0.00000 0.00000 -0.00001 -0.00001 -1.99930 D52 -0.96994 0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16520 -0.00000 0.00000 -0.00001 -0.00001 2.16519 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92998 -0.00000 0.00000 -0.00001 -0.00001 1.92998 D64 -1.22228 -0.00000 0.00000 -0.00001 -0.00001 -1.22229 D65 -2.17097 -0.00000 0.00000 -0.00001 -0.00001 -2.17098 D66 0.95995 -0.00000 0.00000 -0.00001 -0.00001 0.95994 D67 -0.10476 -0.00000 0.00000 -0.00001 -0.00001 -0.10477 D68 3.02616 -0.00000 0.00000 -0.00001 -0.00001 3.02615 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92634 -0.00000 0.00000 -0.00003 -0.00003 -2.92637 D90 0.21688 -0.00000 0.00000 -0.00003 -0.00003 0.21685 D91 0.22992 -0.00000 0.00000 -0.00004 -0.00004 0.22988 D92 -2.91005 -0.00000 0.00000 -0.00004 -0.00004 -2.91008 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11920 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.411294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701236 2.596204 2 9 0 -3.549692 -1.000013 1.766472 3 9 0 -6.991843 -0.956893 -1.399058 4 8 0 -0.814827 0.236553 -1.265584 5 7 0 -2.119267 2.019132 0.700726 6 7 0 1.555793 -1.052663 0.249855 7 7 0 -1.848968 2.725789 -0.421524 8 7 0 -3.658856 3.572136 0.623501 9 7 0 8.633215 0.990170 -1.670543 10 6 0 -1.514163 -0.222343 -0.134546 11 6 0 -0.878704 -1.580818 0.288850 12 6 0 -1.367260 0.817525 1.004088 13 6 0 -2.998763 -0.433022 -0.467694 14 6 0 -0.818950 -2.561830 -0.886522 15 6 0 0.489520 -1.408350 0.897829 16 6 0 -3.943043 -0.806191 0.487302 17 6 0 -3.470908 -0.247397 -1.767010 18 6 0 2.659052 -0.984236 1.074821 19 6 0 -5.286131 -0.988520 0.208096 20 6 0 -4.810060 -0.419709 -2.100293 21 6 0 -3.203892 2.529740 1.300528 22 6 0 2.417618 -1.300319 2.383227 23 6 0 -5.695381 -0.787368 -1.100703 24 6 0 3.954107 -0.573982 0.498411 25 6 0 -2.799314 3.644602 -0.421940 26 6 0 5.152284 -0.726512 1.207355 27 6 0 3.990564 -0.017109 -0.785861 28 6 0 6.357723 -0.323852 0.655586 29 6 0 5.190604 0.387052 -1.349203 30 6 0 6.379802 0.236050 -0.627286 31 6 0 7.626007 0.652827 -1.204368 32 1 0 -1.530176 -1.997612 1.061716 33 1 0 -0.313119 1.081630 1.107646 34 1 0 -1.735321 0.429369 1.952653 35 1 0 -0.160350 -2.178849 -1.666813 36 1 0 -1.815112 -2.714640 -1.308430 37 1 0 -0.436375 -3.527038 -0.546655 38 1 0 -1.012749 1.183353 -1.366032 39 1 0 -2.758111 0.033504 -2.532420 40 1 0 -5.983031 -1.275064 0.985206 41 1 0 -5.163956 -0.273176 -3.113418 42 1 0 -3.613271 2.120610 2.212735 43 1 0 3.102534 -1.307139 3.218089 44 1 0 -2.866915 4.390579 -1.200552 45 1 0 5.152783 -1.174058 2.194939 46 1 0 3.064293 0.096997 -1.336212 47 1 0 7.280715 -0.446742 1.210525 48 1 0 5.210275 0.819877 -2.342920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755404 4.676627 0.000000 4 O 4.599854 4.266374 6.292666 0.000000 5 N 5.073725 3.506733 6.083405 2.957283 0.000000 6 N 2.560113 5.326245 8.705755 3.094911 4.810954 7 N 5.960598 4.643425 6.400538 2.824567 1.353465 8 N 7.159241 4.714112 5.975922 4.773180 2.188177 9 N 9.348030 12.813943 15.748244 9.486698 11.058822 10 C 3.851049 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107231 6.372502 2.392318 3.829920 12 C 3.663047 2.940695 6.368642 2.407098 1.449622 13 C 5.014811 2.369916 4.133590 2.419615 2.855132 14 C 3.920874 4.115168 6.398681 2.823943 5.019502 15 C 1.745042 4.151688 7.839023 3.014529 4.311874 16 C 5.234257 1.352246 3.588348 3.734388 3.369594 17 C 6.251328 3.613605 3.610506 2.745979 3.613006 18 C 2.534342 6.247170 9.962961 4.362987 5.656191 19 C 6.542601 2.333214 2.343800 4.864678 4.395189 20 C 7.400054 4.108181 2.353821 4.133921 4.586286 21 C 5.942885 3.577128 5.813170 4.189423 1.340483 22 C 1.715558 6.006610 10.146998 5.111213 5.867954 23 C 7.497717 3.587463 1.341107 4.989529 4.889804 24 C 3.981611 7.622106 11.115792 5.148921 6.606894 25 C 7.097802 5.188898 6.301255 4.032954 2.089257 26 C 4.705625 8.724208 12.422813 6.530646 7.789139 27 C 4.968945 8.020971 11.039586 4.835935 6.609557 28 C 6.079612 9.992404 13.521583 7.446504 8.794940 29 C 6.287205 9.382120 12.256455 6.007899 7.765314 30 C 6.759438 10.288479 13.446919 7.222889 8.785054 31 C 8.190473 11.681354 14.707503 8.451315 10.023299 32 H 2.775273 2.360155 6.080157 3.304472 4.075730 33 H 3.334463 3.904190 7.419197 2.568674 2.075250 34 H 3.346091 2.317270 6.386447 3.352840 2.059632 35 H 4.387984 4.966361 6.945081 2.534461 5.202465 36 H 4.787580 3.924759 5.467763 3.116399 5.151486 37 H 3.827549 4.629163 7.092699 3.850286 5.928582 38 H 5.212889 4.584294 6.350693 0.972467 2.488854 39 H 6.458471 4.491685 4.493315 2.328616 3.847606 40 H 6.949013 2.570440 2.608381 5.836212 5.085404 41 H 8.352874 5.191095 2.597628 4.752813 5.391893 42 H 5.822989 3.153012 5.825017 4.845582 2.128032 43 H 2.452440 6.815690 11.105726 6.150775 6.683442 44 H 8.043843 6.190953 6.756470 4.633705 3.130110 45 H 4.439282 8.714755 12.667119 7.041123 8.081574 46 H 4.898214 7.387482 10.111404 3.882273 5.891775 47 H 6.780240 10.858772 14.518130 8.493281 9.731397 48 H 7.108255 9.845615 12.366870 6.148397 8.026467 6 7 8 9 10 6 N 0.000000 7 N 5.130287 0.000000 8 N 6.980039 2.254789 0.000000 9 N 7.612555 10.698064 12.768093 0.000000 10 C 3.203409 2.980928 4.424072 10.334348 0.000000 11 C 2.491434 4.471343 5.864655 10.046183 1.558374 12 C 3.551156 2.430202 3.603351 10.353403 1.548998 13 C 4.652184 3.361882 4.203299 11.780290 1.536037 14 C 3.034526 5.407039 6.926094 10.127923 2.553819 15 C 1.297429 4.929536 6.487644 8.869566 2.546990 16 C 5.509476 4.205472 4.389654 12.885863 2.574302 17 C 5.475758 3.644291 4.509845 12.167608 2.548415 18 C 1.379286 6.027070 7.802575 6.864832 4.411210 19 C 6.842352 5.099667 4.860058 14.184241 3.864217 20 C 6.815270 4.634705 4.967811 13.523834 3.842662 21 C 6.049142 2.199935 1.323611 12.301001 3.533919 22 C 2.314162 6.502301 7.985047 7.766147 4.791671 23 C 7.380645 5.253422 5.111319 14.449672 4.328429 24 C 2.458216 6.738727 8.669668 5.389339 5.516001 25 C 6.440696 1.321883 1.355364 11.802870 4.085030 26 C 3.736031 7.974281 9.821174 4.831788 6.818827 27 C 2.841336 6.461916 8.566365 4.832337 5.546923 28 C 4.873839 8.821011 10.747632 3.509329 7.912092 29 C 4.223934 7.475684 9.609853 3.509783 6.841101 30 C 5.069638 8.599639 10.652164 2.595178 7.922601 31 C 6.470777 9.730630 11.798797 1.159995 9.244087 32 H 3.327950 4.961062 5.978745 10.940136 2.140765 33 H 2.963755 2.720376 4.198925 9.368222 2.164692 34 H 3.990911 3.305023 3.917093 10.997663 2.197735 35 H 2.808391 5.334571 7.110479 9.347165 2.829941 36 H 4.068589 5.512351 6.830468 11.091631 2.771302 37 H 3.275011 6.411623 7.883648 10.194399 3.500353 38 H 3.769385 1.992603 4.082451 9.652702 1.934930 39 H 5.246959 3.539890 4.826292 11.463871 2.713423 40 H 7.577867 5.922515 5.387760 15.027273 4.725764 41 H 7.554749 5.218164 5.569229 13.929819 4.711396 42 H 6.375091 3.227744 2.152828 12.897061 3.924973 43 H 3.356721 7.350419 8.732445 7.730769 5.807825 44 H 7.161907 2.101101 2.150392 12.001528 4.923957 45 H 4.091017 8.430848 10.131177 5.633759 7.126038 46 H 2.472428 5.646887 7.817787 5.649993 4.744285 47 H 5.836502 9.802023 11.669199 3.492065 8.899969 48 H 4.856350 7.560237 9.748645 3.492508 7.154104 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528204 0.000000 14 C 1.532141 3.910894 3.075520 0.000000 15 C 1.507526 2.900593 3.870922 2.495299 0.000000 16 C 3.166955 3.088395 1.393893 3.837918 4.492075 17 C 3.567086 3.638459 1.394848 3.628325 4.912654 18 C 3.672788 4.411636 5.890166 4.293270 2.217672 19 C 4.447781 4.387819 2.448943 4.860988 5.831821 20 C 4.744654 4.798000 2.438514 4.689443 6.168605 21 C 4.829771 2.528394 3.456392 6.032845 5.414057 22 C 3.915460 4.551108 6.182001 4.770539 2.436317 23 C 5.075510 5.073309 2.792492 5.193666 6.529376 24 C 4.941022 5.523491 7.021085 5.352725 3.585955 25 C 5.612395 3.475154 4.082755 6.531269 6.171754 26 C 6.160057 6.702971 8.326554 6.588501 4.722508 27 C 5.225893 5.710237 7.008916 5.442165 4.126460 28 C 7.353933 7.816620 9.424304 7.674065 5.972489 29 C 6.587278 6.980606 8.277398 6.710047 5.511154 30 C 7.538317 7.938291 9.403756 7.727702 6.302813 31 C 8.919023 9.261925 10.705489 9.041700 7.719918 32 H 1.093368 2.820436 2.635106 2.149376 2.110274 33 H 2.842348 1.091645 3.462449 4.184182 2.624549 34 H 2.746432 1.088995 2.863230 4.224681 3.072423 35 H 2.167554 4.191491 3.541523 1.090542 2.755610 36 H 2.171109 4.245527 2.704375 1.092563 3.447506 37 H 2.163676 4.706015 4.018084 1.092474 2.726289 38 H 3.224476 2.424247 2.713657 3.780725 3.754837 39 H 3.754700 3.880212 2.130412 3.633880 4.938892 40 H 5.160674 5.068000 3.424296 5.641530 6.474513 41 H 5.625722 5.705996 3.422494 5.392224 7.024280 42 H 4.987963 2.864163 3.752780 6.272071 5.569151 43 H 4.950312 5.421720 7.181567 5.813787 3.495954 44 H 6.467526 4.458264 4.880737 7.254569 7.021142 45 H 6.338569 6.920656 8.607348 6.861699 4.845968 46 H 4.582916 5.063085 6.147837 4.727702 3.726455 47 H 8.289254 8.742337 10.415579 8.629935 6.866062 48 H 7.054447 7.380138 8.513198 7.064602 6.144345 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630576 6.796716 0.000000 19 C 1.383866 2.783046 7.992319 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146514 6.839085 4.231699 4.779603 22 C 6.655576 7.280649 1.367525 8.011002 8.550833 23 C 2.364911 2.384075 8.635289 1.385967 1.384972 24 C 7.900571 7.769791 1.475712 9.254087 9.142630 25 C 4.684484 4.172278 7.311648 5.295943 4.835141 26 C 9.124133 9.134322 2.510019 10.489408 10.501569 27 C 8.073767 7.529227 2.484028 9.380227 8.907345 28 C 10.313425 10.123083 3.780480 11.671391 11.503192 29 C 9.392555 8.694762 3.763653 10.680794 10.061227 30 C 10.435023 9.928202 4.269690 11.759738 11.305432 31 C 11.782759 11.147578 5.704850 13.092455 12.514343 32 H 2.751611 3.851154 4.310073 3.981725 4.821381 33 H 4.138242 4.472314 3.619763 5.461278 5.724279 34 H 2.923679 4.160069 4.698870 4.202635 5.157647 35 H 4.564336 3.834102 4.110072 5.586215 4.990218 36 H 3.375636 3.006534 5.356521 4.162609 3.855317 37 H 4.557279 4.631814 4.321654 5.525744 5.585553 38 H 3.997469 2.872347 4.913077 5.045464 4.186707 39 H 3.350802 1.082976 6.587384 3.865986 2.145374 40 H 2.151581 3.865431 8.647439 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413508 4.633152 7.090625 4.060016 5.146624 43 H 7.572866 8.317717 2.212361 8.918031 9.575064 44 H 5.568960 4.711316 8.037554 6.063958 5.265378 45 H 9.262040 9.535396 2.740326 10.627929 10.875490 46 H 7.296829 6.558433 2.673269 8.561122 7.928193 47 H 11.252778 11.158085 4.654792 12.618400 12.535912 48 H 9.717895 8.765483 4.630823 10.952284 10.099631 21 22 23 24 25 21 C 0.000000 22 C 6.887885 0.000000 23 C 4.793395 8.844300 0.000000 24 C 7.843050 2.537892 9.783421 0.000000 25 C 2.091290 7.716059 5.337628 8.015747 0.000000 26 C 8.968698 3.031555 11.090657 1.400534 9.218956 27 C 7.911994 3.763496 9.721623 1.400282 7.722889 28 C 9.999170 4.411650 12.189205 2.421701 10.037978 29 C 9.059788 4.946484 10.951972 2.422021 8.678147 30 C 10.041149 5.207929 12.127719 2.794162 9.793700 31 C 11.273155 6.619134 13.399414 4.229345 10.874292 32 H 4.832729 4.221100 4.846615 5.693979 5.970470 33 H 3.238949 3.841576 6.110540 4.617514 3.884536 34 H 2.644528 4.519304 5.146408 5.957443 4.136242 35 H 6.343427 4.880631 5.735265 4.918593 6.513556 36 H 6.019874 5.791772 4.337513 6.413344 6.495727 37 H 6.910556 4.657012 5.955662 5.393426 7.551917 38 H 3.704646 5.656233 5.087355 5.588741 3.184473 39 H 4.595803 7.261600 3.369154 7.389780 4.182804 40 H 4.722242 8.516219 2.161390 9.973725 6.026543 41 H 5.584005 9.420636 2.144255 9.811976 5.308914 42 H 1.080325 6.935665 4.875489 8.213706 3.150649 43 H 7.626905 1.079885 9.814552 2.942677 8.520643 44 H 3.135550 8.553132 5.900959 8.605794 1.080411 45 H 9.184340 2.744544 11.344313 2.162203 9.659367 46 H 7.222242 4.025532 8.807353 2.146585 6.913992 47 H 10.899291 5.074795 13.184721 3.404353 11.000501 48 H 9.327194 5.884780 11.093227 3.404991 8.707626 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454139 1.435183 32 H 6.803835 6.149349 8.073745 7.527817 8.391050 33 H 5.757599 4.828487 6.832267 6.067085 6.965644 34 H 7.023577 6.362748 8.230861 7.672841 8.517552 35 H 6.212424 4.762278 7.163786 5.942848 7.048826 36 H 7.669839 6.423054 8.738904 7.661737 8.736541 37 H 6.492504 5.654610 7.606941 6.901238 7.786374 38 H 6.948204 5.177919 7.789894 6.254276 7.489522 39 H 8.782818 6.971201 9.663825 8.044070 9.336595 40 H 11.151031 10.207435 12.381747 11.535260 12.558791 41 H 11.193722 9.449250 12.122584 10.524508 11.819413 42 H 9.271023 8.448653 10.383681 9.654059 10.558353 43 H 2.929446 4.299347 4.257879 5.300045 5.282882 44 H 9.812757 8.162396 10.524498 8.998553 10.153351 45 H 1.084260 3.402124 2.131745 3.872911 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797736 0.000000 33 H 8.280036 3.311354 0.000000 34 H 9.881861 2.593471 1.778241 0.000000 35 H 8.298169 3.058453 4.283887 4.731160 0.000000 36 H 10.024240 2.492570 4.743951 4.530543 1.775879 37 H 9.105266 2.474348 4.898135 4.856640 1.774418 38 H 8.656541 4.034876 2.572724 3.479119 3.481588 39 H 10.487001 4.307095 4.508507 4.617217 3.520247 40 H 13.918222 4.511745 6.141408 4.678043 6.461706 41 H 12.964764 5.797394 6.571415 6.157450 5.546199 42 H 11.838596 4.756457 3.632039 2.540598 6.742322 43 H 6.622794 5.156423 4.671924 5.293546 5.938734 44 H 11.138771 6.907510 4.774808 5.187908 7.120412 45 H 4.583626 6.828204 6.012189 7.076415 6.644706 46 H 4.597343 5.589865 4.283557 5.827813 3.960694 47 H 2.675815 8.947577 7.746795 9.088852 8.163867 48 H 2.675812 8.059992 6.517883 8.175925 6.188142 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980132 4.815741 0.000000 39 H 3.152728 4.691607 2.393513 0.000000 40 H 4.970382 6.179269 6.022942 4.948349 0.000000 41 H 4.520341 6.286964 4.733641 2.493933 4.298068 42 H 6.245929 7.042928 4.522029 5.253933 4.318934 43 H 6.830349 5.623622 6.644717 8.319425 9.355975 44 H 7.183457 8.308054 3.708317 4.557391 6.825483 45 H 7.949751 6.655189 7.500112 9.294534 11.201785 46 H 5.631578 5.100168 4.219399 5.944353 9.440636 47 H 9.706831 8.492902 8.836142 10.724659 13.291495 48 H 7.932152 7.348939 6.309711 8.009336 11.864034 41 42 43 44 45 41 H 0.000000 42 H 6.041751 0.000000 43 H 10.463839 7.606723 0.000000 44 H 5.539500 4.166573 9.360700 0.000000 45 H 11.637239 9.364767 2.295227 10.334897 0.000000 46 H 8.426124 7.828149 4.765997 7.323420 4.294927 47 H 13.175601 11.237200 4.714637 11.497277 2.454823 48 H 10.460072 10.015033 6.315980 8.904826 4.956939 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627171 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9232437408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8811270448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1630 980. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000003404 -0.000002258 2 9 0.000000415 -0.000002246 -0.000000401 3 9 -0.000000236 0.000002001 0.000000518 4 8 -0.000000187 0.000001614 0.000000749 5 7 0.000000361 -0.000000974 0.000003133 6 7 0.000000096 -0.000000306 -0.000001728 7 7 -0.000000077 0.000000597 0.000004297 8 7 0.000000316 -0.000000583 0.000005829 9 7 -0.000000307 0.000001964 -0.000000555 10 6 -0.000000025 0.000000211 0.000000032 11 6 0.000000007 -0.000000442 -0.000001803 12 6 0.000000270 -0.000001281 0.000001680 13 6 -0.000000082 0.000000671 0.000000223 14 6 -0.000000273 0.000001201 -0.000003054 15 6 0.000000158 -0.000001298 -0.000001813 16 6 -0.000000103 -0.000000621 -0.000000064 17 6 -0.000000320 0.000002355 0.000000690 18 6 0.000000122 -0.000001656 -0.000001891 19 6 0.000000274 -0.000000148 0.000000194 20 6 -0.000000564 0.000002872 0.000000695 21 6 0.000000331 -0.000001659 0.000004194 22 6 0.000000490 -0.000003211 -0.000002100 23 6 -0.000000429 0.000001603 0.000000201 24 6 0.000000145 -0.000000738 -0.000001526 25 6 -0.000000081 0.000000508 0.000005353 26 6 0.000000275 -0.000001846 -0.000001978 27 6 -0.000000172 0.000000928 -0.000000826 28 6 0.000000238 -0.000001093 -0.000001706 29 6 -0.000000437 0.000001659 -0.000000666 30 6 -0.000000177 0.000000593 -0.000000959 31 6 -0.000000204 0.000001310 -0.000000838 32 1 0.000000162 -0.000001341 -0.000002213 33 1 0.000000274 -0.000001484 0.000001626 34 1 0.000000495 -0.000002575 0.000001093 35 1 -0.000000420 0.000002176 -0.000002752 36 1 -0.000000354 0.000001753 -0.000003042 37 1 -0.000000220 0.000000708 -0.000004426 38 1 -0.000000311 0.000001761 0.000001899 39 1 -0.000000632 0.000003352 0.000000764 40 1 0.000000152 -0.000001158 -0.000000213 41 1 -0.000000702 0.000004209 0.000000929 42 1 0.000000620 -0.000002886 0.000003742 43 1 0.000000709 -0.000004365 -0.000002317 44 1 -0.000000147 0.000001626 0.000006568 45 1 0.000000481 -0.000003095 -0.000002672 46 1 -0.000000298 0.000001661 -0.000000446 47 1 0.000000278 -0.000001853 -0.000002172 48 1 -0.000000504 0.000002931 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006568 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000052 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -2.96D-11 DEPred=-1.41D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-6.75851367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987532D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84317 -0.00000 0.00000 -0.00002 -0.00002 -2.84318 D6 -0.75742 -0.00000 0.00000 -0.00002 -0.00002 -0.75743 D7 1.35576 0.00000 0.00000 -0.00001 -0.00001 1.35575 D8 3.03744 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 0.00000 0.00000 0.00001 0.00001 -1.02794 D11 1.05840 0.00000 0.00000 0.00001 0.00001 1.05841 D12 3.12153 0.00000 0.00000 0.00001 0.00001 3.12154 D13 1.97336 0.00000 0.00000 0.00002 0.00002 1.97338 D14 -2.22347 0.00000 0.00000 0.00002 0.00002 -2.22345 D15 -0.16034 0.00000 0.00000 0.00002 0.00002 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00001 0.00001 -0.92119 D31 1.25049 0.00000 0.00000 0.00001 0.00001 1.25050 D32 -2.98704 0.00000 0.00000 0.00001 0.00001 -2.98703 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99200 D34 -0.82032 0.00000 0.00000 0.00001 0.00001 -0.82031 D35 1.22534 0.00000 0.00000 0.00001 0.00001 1.22534 D36 1.17483 0.00000 0.00000 0.00001 0.00001 1.17484 D37 -2.93666 -0.00000 0.00000 0.00001 0.00001 -2.93666 D38 -0.89101 0.00000 0.00000 0.00001 0.00001 -0.89100 D39 1.23014 0.00000 0.00000 0.00001 0.00001 1.23015 D40 -0.85401 0.00000 0.00000 0.00001 0.00001 -0.85400 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96120 D42 -2.99824 0.00000 0.00000 0.00001 0.00001 -2.99824 D43 1.20079 0.00000 0.00000 0.00001 0.00001 1.20080 D44 -0.90641 0.00000 0.00000 0.00001 0.00001 -0.90640 D45 -0.88804 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97219 -0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 -0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07156 -0.00000 0.00000 0.00001 0.00001 -3.07156 D49 0.06357 0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14875 0.00000 0.00000 0.00001 0.00001 1.14876 D51 -1.99930 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96994 0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16519 0.00000 0.00000 0.00002 0.00002 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92998 0.00000 0.00000 0.00001 0.00001 1.92998 D64 -1.22229 0.00000 0.00000 0.00001 0.00001 -1.22228 D65 -2.17098 0.00000 0.00000 0.00001 0.00001 -2.17097 D66 0.95994 0.00000 0.00000 0.00001 0.00001 0.95995 D67 -0.10477 0.00000 0.00000 0.00001 0.00001 -0.10476 D68 3.02615 0.00000 0.00000 0.00001 0.00001 3.02616 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12335 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92637 0.00000 0.00000 0.00006 0.00006 -2.92632 D90 0.21685 0.00000 0.00000 0.00006 0.00006 0.21690 D91 0.22988 0.00000 0.00000 0.00006 0.00006 0.22995 D92 -2.91008 0.00000 0.00000 0.00006 0.00006 -2.91002 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D112 -0.01140 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.260459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701241 2.596203 2 9 0 -3.549688 -0.999970 1.766483 3 9 0 -6.991846 -0.956909 -1.399038 4 8 0 -0.814829 0.236539 -1.265600 5 7 0 -2.119255 2.019138 0.700705 6 7 0 1.555790 -1.052662 0.249855 7 7 0 -1.848978 2.725778 -0.421559 8 7 0 -3.658837 3.572150 0.623497 9 7 0 8.633213 0.990194 -1.670516 10 6 0 -1.514161 -0.222345 -0.134556 11 6 0 -0.878707 -1.580819 0.288849 12 6 0 -1.367247 0.817532 1.004070 13 6 0 -2.998764 -0.433024 -0.467695 14 6 0 -0.818955 -2.561839 -0.886517 15 6 0 0.489517 -1.408352 0.897828 16 6 0 -3.943042 -0.806172 0.487311 17 6 0 -3.470911 -0.247427 -1.767014 18 6 0 2.659048 -0.984239 1.074821 19 6 0 -5.286131 -0.988504 0.208112 20 6 0 -4.810064 -0.419743 -2.100290 21 6 0 -3.203864 2.529759 1.300526 22 6 0 2.417615 -1.300325 2.383226 23 6 0 -5.695384 -0.787379 -1.100691 24 6 0 3.954104 -0.573980 0.498415 25 6 0 -2.799320 3.644596 -0.421966 26 6 0 5.152287 -0.726577 1.207333 27 6 0 3.990553 -0.017037 -0.785826 28 6 0 6.357727 -0.323910 0.655569 29 6 0 5.190593 0.387131 -1.349164 30 6 0 6.379798 0.236064 -0.627272 31 6 0 7.626004 0.652845 -1.204348 32 1 0 -1.530182 -1.997605 1.061716 33 1 0 -0.313105 1.081636 1.107614 34 1 0 -1.735298 0.429384 1.952642 35 1 0 -0.160351 -2.178866 -1.666808 36 1 0 -1.815116 -2.714646 -1.308426 37 1 0 -0.436386 -3.527046 -0.546641 38 1 0 -1.012758 1.183335 -1.366062 39 1 0 -2.758115 0.033455 -2.532432 40 1 0 -5.983030 -1.275030 0.985229 41 1 0 -5.163962 -0.273233 -3.113419 42 1 0 -3.613224 2.120642 2.212748 43 1 0 3.102531 -1.307144 3.218088 44 1 0 -2.866934 4.390563 -1.200586 45 1 0 5.152790 -1.174182 2.194890 46 1 0 3.064276 0.097119 -1.336158 47 1 0 7.280725 -0.446853 1.210486 48 1 0 5.210259 0.820011 -2.342857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599862 4.266373 6.292668 0.000000 5 N 5.073731 3.506712 6.083413 2.957287 0.000000 6 N 2.560113 5.326241 8.705751 3.094911 4.810943 7 N 5.960614 4.643398 6.400527 2.824568 1.353465 8 N 7.159242 4.714087 5.975950 4.773193 2.188177 9 N 9.348027 12.813930 15.748250 9.486699 11.058797 10 C 3.851053 2.891715 5.669527 1.406735 2.467396 11 C 2.834481 3.107238 6.372496 2.392318 3.829919 12 C 3.663054 2.940687 6.368649 2.407098 1.449622 13 C 5.014809 2.369915 4.133590 2.419615 2.855134 14 C 3.920870 4.115185 6.398677 2.823940 5.019502 15 C 1.745042 4.151688 7.839017 3.014532 4.311871 16 C 5.234254 1.352246 3.588348 3.734389 3.369586 17 C 6.251324 3.613604 3.610506 2.745981 3.613022 18 C 2.534341 6.247163 9.962956 4.362991 5.656184 19 C 6.542594 2.333214 2.343799 4.864678 4.395185 20 C 7.400048 4.108181 2.353821 4.133923 4.586302 21 C 5.942881 3.577108 5.813201 4.189433 1.340483 22 C 1.715557 6.006603 10.146990 5.111220 5.867955 23 C 7.497709 3.587464 1.341106 4.989531 4.889812 24 C 3.981610 7.622097 11.115790 5.148923 6.606881 25 C 7.097813 5.188868 6.301254 4.032961 2.089257 26 C 4.705625 8.724206 12.422810 6.530656 7.789156 27 C 4.968942 8.020952 11.039587 4.835925 6.609504 28 C 6.079612 9.992400 13.521582 7.446512 8.794949 29 C 6.287202 9.382101 12.256458 6.007891 7.765262 30 C 6.759436 10.288466 13.446921 7.222889 8.785032 31 C 8.190470 11.681341 14.707507 8.451315 10.023276 32 H 2.775273 2.360164 6.080143 3.304471 4.075728 33 H 3.334480 3.904185 7.419202 2.568669 2.075251 34 H 3.346086 2.317265 6.386460 3.352840 2.059632 35 H 4.387979 4.966376 6.945085 2.534460 5.202467 36 H 4.787577 3.924783 5.467759 3.116392 5.151487 37 H 3.827541 4.629180 7.092689 3.850284 5.928581 38 H 5.212906 4.584285 6.350687 0.972467 2.488861 39 H 6.458469 4.491685 4.493315 2.328620 3.847630 40 H 6.949006 2.570442 2.608379 5.836212 5.085396 41 H 8.352867 5.191095 2.597629 4.752816 5.391914 42 H 5.822974 3.153000 5.825067 4.845593 2.128032 43 H 2.452440 6.815683 11.105718 6.150783 6.683444 44 H 8.043858 6.190921 6.756459 4.633712 3.130110 45 H 4.439283 8.714758 12.667112 7.041136 8.081617 46 H 4.898208 7.387455 10.111405 3.882250 5.891686 47 H 6.780241 10.858772 14.518129 8.493293 9.731424 48 H 7.108251 9.845592 12.366875 6.148382 8.026391 6 7 8 9 10 6 N 0.000000 7 N 5.130287 0.000000 8 N 6.980030 2.254789 0.000000 9 N 7.612556 10.698060 12.768065 0.000000 10 C 3.203404 2.980923 4.424078 10.334343 0.000000 11 C 2.491434 4.471341 5.864658 10.046185 1.558373 12 C 3.551141 2.430203 3.603352 10.353377 1.548998 13 C 4.652181 3.361870 4.203310 11.780289 1.536038 14 C 3.034529 5.407035 6.926102 10.127935 2.553819 15 C 1.297429 4.929541 6.487642 8.869566 2.546989 16 C 5.509473 4.205451 4.389650 12.885858 2.574302 17 C 5.475754 3.644292 4.509881 12.167615 2.548415 18 C 1.379286 6.027079 7.802567 6.864831 4.411208 19 C 6.842348 5.099646 4.860061 14.184238 3.864217 20 C 6.815267 4.634703 4.967852 13.523843 3.842662 21 C 6.049128 2.199935 1.323611 12.300965 3.533926 22 C 2.314163 6.502318 7.985043 7.766143 4.791673 23 C 7.380641 5.253411 5.111344 14.449677 4.328430 24 C 2.458217 6.738733 8.669655 5.389338 5.515997 25 C 6.440695 1.321883 1.355364 11.802861 4.085030 26 C 3.736026 7.974319 9.821193 4.831787 6.818831 27 C 2.841342 6.461877 8.566307 4.832338 5.546907 28 C 4.873836 8.821044 10.747644 3.509328 7.912094 29 C 4.223939 7.475646 9.609794 3.509784 6.841087 30 C 5.069638 8.599637 10.652140 2.595178 7.922595 31 C 6.470778 9.730627 11.798771 1.159995 9.244081 32 H 3.327951 4.961056 5.978744 10.940139 2.140764 33 H 2.963738 2.720382 4.198923 9.368189 2.164691 34 H 3.990890 3.305023 3.917092 10.997627 2.197736 35 H 2.808393 5.334571 7.110492 9.347177 2.829943 36 H 4.068591 5.512340 6.830479 11.091642 2.771301 37 H 3.275019 6.411620 7.883654 10.194419 3.500352 38 H 3.769391 1.992607 4.082464 9.652707 1.934929 39 H 5.246956 3.539904 4.826339 11.463883 2.713424 40 H 7.577864 5.922491 5.387753 15.027268 4.725764 41 H 7.554745 5.218169 5.569283 13.929833 4.711396 42 H 6.375070 3.227743 2.152829 12.897011 3.924982 43 H 3.356721 7.350438 8.732440 7.730760 5.807828 44 H 7.161911 2.101101 2.150393 12.001531 4.923955 45 H 4.091007 8.430911 10.131225 5.633758 7.126047 46 H 2.472440 5.646805 7.817693 5.649995 4.744259 47 H 5.836498 9.802073 11.669231 3.492063 8.899976 48 H 4.856357 7.560169 9.748558 3.492510 7.154085 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910893 3.075521 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166957 3.088394 1.393893 3.837928 4.492073 17 C 3.567077 3.638468 1.394848 3.628313 4.912649 18 C 3.672788 4.411625 5.890164 4.293270 2.217671 19 C 4.447780 4.387820 2.448943 4.860993 5.831817 20 C 4.744645 4.798009 2.438515 4.689432 6.168600 21 C 4.829773 2.528393 3.456408 6.032853 5.414051 22 C 3.915460 4.551106 6.181999 4.770536 2.436316 23 C 5.075505 5.073315 2.792492 5.193664 6.529371 24 C 4.941022 5.523474 7.021083 5.352729 3.585955 25 C 5.612395 3.475155 4.082751 6.531270 6.171757 26 C 6.160051 6.702978 8.326555 6.588484 4.722504 27 C 5.225900 5.710188 7.008908 5.442198 4.126464 28 C 7.353929 7.816620 9.424306 7.674054 5.972486 29 C 6.587284 6.980560 8.277391 6.710077 5.511157 30 C 7.538318 7.938267 9.403753 7.727711 6.302813 31 C 8.919024 9.261900 10.705487 9.041711 7.719918 32 H 1.093368 2.820437 2.635098 2.149376 2.110275 33 H 2.842349 1.091645 3.462450 4.184178 2.624548 34 H 2.746429 1.088995 2.863236 4.224680 3.072411 35 H 2.167554 4.191490 3.541528 1.090542 2.755609 36 H 2.171109 4.245527 2.704376 1.092563 3.447505 37 H 2.163675 4.706013 4.018082 1.092474 2.726289 38 H 3.224477 2.424252 2.713650 3.780721 3.754846 39 H 3.754689 3.880224 2.130412 3.633860 4.938888 40 H 5.160675 5.068000 3.424297 5.641541 6.474510 41 H 5.625711 5.706007 3.422495 5.392207 7.024273 42 H 4.987965 2.864161 3.752805 6.272082 5.569138 43 H 4.950313 5.421719 7.181566 5.813785 3.495954 44 H 6.467525 4.458264 4.880728 7.254568 7.021148 45 H 6.338556 6.920683 8.607352 6.861661 4.845959 46 H 4.582928 5.063008 6.147823 4.727760 3.726462 47 H 8.289247 8.742351 10.415583 8.629913 6.866058 48 H 7.054457 7.380074 8.513188 7.064648 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796714 0.000000 19 C 1.383865 2.783045 7.992313 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512284 4.146550 6.839069 4.231711 4.779644 22 C 6.655572 7.280647 1.367525 8.010995 8.550829 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900567 7.769791 1.475712 9.254082 9.142631 25 C 4.684466 4.172293 7.311653 5.295927 4.835154 26 C 9.124132 9.134324 2.510018 10.489405 10.501570 27 C 8.073756 7.529227 2.484027 9.380219 8.907348 28 C 10.313424 10.123087 3.780480 11.671389 11.503195 29 C 9.392545 8.694764 3.763652 10.680787 10.061232 30 C 10.435017 9.928205 4.269689 11.759733 11.305436 31 C 11.782753 11.147583 5.704849 13.092452 12.514350 32 H 2.751608 3.851139 4.310073 3.981718 4.821365 33 H 4.138241 4.472319 3.619753 5.461279 5.724285 34 H 2.923684 4.160080 4.698849 4.202642 5.157661 35 H 4.564348 3.834098 4.110070 5.586225 4.990216 36 H 3.375650 3.006515 5.356521 4.162619 3.855301 37 H 4.557285 4.631798 4.321657 5.525746 5.585536 38 H 3.997461 2.872344 4.913090 5.045455 4.186703 39 H 3.350802 1.082976 6.587385 3.865986 2.145374 40 H 2.151581 3.865430 8.647433 1.082440 3.409955 41 H 3.839260 2.163305 8.902043 3.399868 1.083115 42 H 3.413525 4.633196 7.090597 4.060045 5.146677 43 H 7.572861 8.317716 2.212360 8.918023 9.575061 44 H 5.568937 4.711325 8.037566 6.063934 5.265384 45 H 9.262042 9.535396 2.740325 10.627927 10.875487 46 H 7.296813 6.558431 2.673268 8.561111 7.928195 47 H 11.252780 11.158090 4.654792 12.618399 12.535915 48 H 9.717882 8.765485 4.630822 10.952276 10.099638 21 22 23 24 25 21 C 0.000000 22 C 6.887874 0.000000 23 C 4.793424 8.844294 0.000000 24 C 7.843028 2.537891 9.783419 0.000000 25 C 2.091290 7.716071 5.337626 8.015748 0.000000 26 C 8.968706 3.031558 11.090656 1.400534 9.218993 27 C 7.911932 3.763489 9.721622 1.400282 7.722844 28 C 9.999171 4.411651 12.189205 2.421701 10.038009 29 C 9.059725 4.946478 10.951973 2.422021 8.678103 30 C 10.041117 5.207926 12.127720 2.794161 9.793694 31 C 11.273120 6.619130 13.399417 4.229344 10.874284 32 H 4.832729 4.221100 4.846603 5.693980 5.970465 33 H 3.238945 3.841582 6.110545 4.617495 3.884539 34 H 2.644526 4.519290 5.146419 5.957417 4.136241 35 H 6.343437 4.880627 5.735270 4.918596 6.513563 36 H 6.019887 5.791770 4.337510 6.413347 6.495723 37 H 6.910561 4.657008 5.955653 5.393435 7.551917 38 H 3.704658 5.656252 5.087349 5.588752 3.184482 39 H 4.595845 7.261601 3.369154 7.389784 4.182834 40 H 4.722245 8.516212 2.161390 9.973720 6.026519 41 H 5.584053 9.420632 2.144255 9.811978 5.308938 42 H 1.080325 6.935640 4.875536 8.213671 3.150650 43 H 7.626893 1.079885 9.814547 2.942673 8.520656 44 H 3.135550 8.553150 5.900948 8.605804 1.080411 45 H 9.184375 2.744552 11.344309 2.162202 9.659431 46 H 7.222147 4.025523 8.807350 2.146585 6.913905 47 H 10.899309 5.074798 13.184723 3.404353 11.000553 48 H 9.327108 5.884772 11.093228 3.404991 8.707551 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803831 6.149355 8.073742 7.527823 8.391051 33 H 5.757611 4.828422 6.832269 6.067024 6.965614 34 H 7.023572 6.362693 8.230850 7.672788 8.517518 35 H 6.212403 4.762314 7.163772 5.942881 7.048835 36 H 7.669822 6.423083 8.738893 7.661765 8.736548 37 H 6.492482 5.654658 7.606928 6.901284 7.786390 38 H 6.948231 5.177904 7.789918 6.254262 7.489528 39 H 8.782822 6.971205 9.663831 8.044077 9.336603 40 H 11.151028 10.207425 12.381744 11.535251 12.558785 41 H 11.193722 9.449257 12.122588 10.524518 11.819420 42 H 9.271015 8.448582 10.383665 9.653987 10.558307 43 H 2.929453 4.299336 4.257881 5.300034 5.282875 44 H 9.812804 8.162358 10.524540 8.998516 10.153355 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146743 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280004 3.311360 0.000000 34 H 9.881826 2.593472 1.778241 0.000000 35 H 8.298179 3.058454 4.283880 4.731157 0.000000 36 H 10.024249 2.492571 4.743948 4.530547 1.775879 37 H 9.105284 2.474347 4.898133 4.856637 1.774418 38 H 8.656546 4.034874 2.572728 3.479123 3.481586 39 H 10.487010 4.307079 4.508514 4.617229 3.520235 40 H 13.918217 4.511742 6.141409 4.678049 6.461719 41 H 12.964775 5.797376 6.571423 6.157465 5.546192 42 H 11.838548 4.756458 3.632031 2.540594 6.742333 43 H 6.622787 5.156424 4.671931 5.293532 5.938730 44 H 11.138775 6.907504 4.774812 5.187908 7.120418 45 H 4.583627 6.828193 6.012228 7.076431 6.644664 46 H 4.597344 5.589875 4.283455 5.827736 3.960764 47 H 2.675813 8.947572 7.746813 9.088854 8.163841 48 H 2.675813 8.060001 6.517802 8.175858 6.188194 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815739 0.000000 39 H 3.152697 4.691585 2.393515 0.000000 40 H 4.970398 6.179277 6.022933 4.948348 0.000000 41 H 4.520317 6.286940 4.733638 2.493932 4.298068 42 H 6.245948 7.042933 4.522040 5.253979 4.318954 43 H 6.830347 5.623619 6.644737 8.319428 9.355967 44 H 7.183450 8.308053 3.708324 4.557417 6.825451 45 H 7.949715 6.655137 7.500150 9.294535 11.201783 46 H 5.631630 5.100249 4.219356 5.944356 9.440623 47 H 9.706808 8.492873 8.836175 10.724666 13.291494 48 H 7.932196 7.349006 6.309681 8.009344 11.864024 41 42 43 44 45 41 H 0.000000 42 H 6.041810 0.000000 43 H 10.463836 7.606695 0.000000 44 H 5.539518 4.166574 9.360719 0.000000 45 H 11.637234 9.364785 2.295250 10.334971 0.000000 46 H 8.426132 7.828051 4.765981 7.323339 4.294927 47 H 13.175603 11.237202 4.714644 11.497341 2.454825 48 H 10.460086 10.014940 6.315965 8.904755 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627172 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9235217539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8814050597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 1630 980. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000492 -0.000003547 -0.000002391 2 9 0.000000338 -0.000002258 -0.000000316 3 9 -0.000000443 0.000002024 0.000000433 4 8 -0.000000440 0.000001751 0.000000505 5 7 -0.000000010 -0.000000955 0.000003337 6 7 -0.000000011 -0.000000643 -0.000001481 7 7 0.000000034 0.000000504 0.000003921 8 7 0.000000172 -0.000001074 0.000005409 9 7 -0.000000539 0.000001856 -0.000000522 10 6 -0.000000037 0.000000198 0.000000376 11 6 0.000000079 -0.000000360 -0.000001759 12 6 0.000000285 -0.000001355 0.000001283 13 6 -0.000000133 0.000000711 0.000000144 14 6 -0.000000256 0.000001098 -0.000003132 15 6 0.000000202 -0.000001113 -0.000001836 16 6 0.000000314 -0.000000493 0.000000037 17 6 -0.000000458 0.000002462 0.000000530 18 6 0.000000286 -0.000001366 -0.000001695 19 6 -0.000000242 -0.000000158 -0.000000164 20 6 -0.000000431 0.000002838 0.000000666 21 6 0.000000564 -0.000001481 0.000004294 22 6 0.000000590 -0.000003265 -0.000002187 23 6 -0.000000082 0.000001533 0.000000577 24 6 0.000000130 -0.000000880 -0.000001566 25 6 0.000000105 0.000000752 0.000005909 26 6 0.000000278 -0.000001710 -0.000002152 27 6 -0.000000185 0.000000929 -0.000000845 28 6 -0.000000041 -0.000001130 -0.000001797 29 6 -0.000000213 0.000001526 -0.000000414 30 6 -0.000000148 0.000000646 -0.000001132 31 6 -0.000000014 0.000001454 -0.000000813 32 1 0.000000270 -0.000001482 -0.000002089 33 1 0.000000343 -0.000001488 0.000001613 34 1 0.000000425 -0.000002533 0.000001049 35 1 -0.000000458 0.000002160 -0.000002671 36 1 -0.000000375 0.000001721 -0.000003054 37 1 -0.000000205 0.000000686 -0.000004465 38 1 -0.000000264 0.000001821 0.000001922 39 1 -0.000000488 0.000003439 0.000000837 40 1 0.000000252 -0.000001175 -0.000000155 41 1 -0.000000730 0.000004229 0.000000962 42 1 0.000000503 -0.000002806 0.000003766 43 1 0.000000731 -0.000004350 -0.000002346 44 1 -0.000000166 0.000001623 0.000006581 45 1 0.000000477 -0.000003076 -0.000002537 46 1 -0.000000296 0.000001631 -0.000000473 47 1 0.000000300 -0.000001816 -0.000002121 48 1 -0.000000503 0.000002924 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006581 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000061 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 2.32D-11 DEPred=-3.26D-11 R=-7.11D-01 Trust test=-7.11D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.89931546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00000 -0.00000 -1.02795 D11 1.05841 -0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 0.00000 0.00000 -0.00000 -0.00000 3.12153 D13 1.97338 -0.00000 0.00000 -0.00000 -0.00000 1.97337 D14 -2.22345 -0.00000 0.00000 -0.00000 -0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92119 D31 1.25050 0.00000 0.00000 0.00000 0.00000 1.25050 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 -0.00000 0.00000 0.00000 0.00000 -0.82031 D35 1.22534 -0.00000 0.00000 -0.00000 -0.00000 1.22534 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 0.00000 0.00000 0.00000 0.00000 -2.93666 D38 -0.89100 -0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 0.00000 0.00000 -0.00001 -0.00001 0.06358 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00001 -1.99929 D52 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16521 -0.00000 0.00000 -0.00001 -0.00001 2.16520 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92998 -0.00000 0.00000 -0.00001 -0.00001 1.92998 D64 -1.22228 -0.00000 0.00000 -0.00001 -0.00001 -1.22229 D65 -2.17097 0.00000 0.00000 -0.00000 -0.00000 -2.17097 D66 0.95995 -0.00000 0.00000 -0.00001 -0.00001 0.95995 D67 -0.10476 -0.00000 0.00000 -0.00001 -0.00001 -0.10477 D68 3.02616 -0.00000 0.00000 -0.00001 -0.00001 3.02615 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92632 -0.00000 0.00000 -0.00002 -0.00002 -2.92634 D90 0.21690 -0.00000 0.00000 -0.00002 -0.00002 0.21688 D91 0.22995 -0.00000 0.00000 -0.00002 -0.00002 0.22992 D92 -2.91002 -0.00000 0.00000 -0.00002 -0.00002 -2.91004 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.925673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701239 2.596201 2 9 0 -3.549686 -0.999984 1.766481 3 9 0 -6.991848 -0.956896 -1.399036 4 8 0 -0.814831 0.236544 -1.265599 5 7 0 -2.119261 2.019134 0.700709 6 7 0 1.555793 -1.052664 0.249853 7 7 0 -1.848981 2.725779 -0.421551 8 7 0 -3.658849 3.572140 0.623498 9 7 0 8.633218 0.990187 -1.670520 10 6 0 -1.514162 -0.222345 -0.134555 11 6 0 -0.878704 -1.580820 0.288846 12 6 0 -1.367249 0.817530 1.004072 13 6 0 -2.998764 -0.433023 -0.467694 14 6 0 -0.818951 -2.561835 -0.886524 15 6 0 0.489519 -1.408352 0.897826 16 6 0 -3.943041 -0.806177 0.487310 17 6 0 -3.470913 -0.247414 -1.767011 18 6 0 2.659051 -0.984239 1.074820 19 6 0 -5.286131 -0.988506 0.208112 20 6 0 -4.810067 -0.419727 -2.100287 21 6 0 -3.203874 2.529750 1.300527 22 6 0 2.417616 -1.300323 2.383225 23 6 0 -5.695385 -0.787370 -1.100689 24 6 0 3.954107 -0.573982 0.498414 25 6 0 -2.799326 3.644593 -0.421960 26 6 0 5.152287 -0.726553 1.207343 27 6 0 3.990560 -0.017066 -0.785839 28 6 0 6.357726 -0.323888 0.655580 29 6 0 5.190602 0.387100 -1.349177 30 6 0 6.379803 0.236058 -0.627274 31 6 0 7.626009 0.652839 -1.204349 32 1 0 -1.530178 -1.997609 1.061712 33 1 0 -0.313108 1.081636 1.107619 34 1 0 -1.735302 0.429379 1.952643 35 1 0 -0.160349 -2.178858 -1.666814 36 1 0 -1.815112 -2.714643 -1.308432 37 1 0 -0.436380 -3.527043 -0.546652 38 1 0 -1.012759 1.183341 -1.366055 39 1 0 -2.758118 0.033475 -2.532427 40 1 0 -5.983029 -1.275038 0.985228 41 1 0 -5.163966 -0.273207 -3.113413 42 1 0 -3.613237 2.120630 2.212746 43 1 0 3.102531 -1.307142 3.218088 44 1 0 -2.866940 4.390562 -1.200578 45 1 0 5.152786 -1.174135 2.194911 46 1 0 3.064287 0.097070 -1.336180 47 1 0 7.280722 -0.446810 1.210507 48 1 0 5.210271 0.819959 -2.342879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755396 4.676627 0.000000 4 O 4.599861 4.266374 6.292666 0.000000 5 N 5.073729 3.506717 6.083403 2.957285 0.000000 6 N 2.560113 5.326242 8.705755 3.094917 4.810950 7 N 5.960611 4.643404 6.400520 2.824566 1.353465 8 N 7.159240 4.714090 5.975927 4.773188 2.188177 9 N 9.348029 12.813934 15.748254 9.486705 11.058809 10 C 3.851051 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107237 6.372500 2.392318 3.829919 12 C 3.663051 2.940690 6.368644 2.407097 1.449622 13 C 5.014808 2.369916 4.133590 2.419614 2.855130 14 C 3.920872 4.115183 6.398684 2.823940 5.019502 15 C 1.745041 4.151687 7.839021 3.014534 4.311873 16 C 5.234252 1.352246 3.588348 3.734388 3.369585 17 C 6.251324 3.613604 3.610506 2.745979 3.613011 18 C 2.534341 6.247164 9.962959 4.362995 5.656189 19 C 6.542593 2.333214 2.343800 4.864677 4.395181 20 C 7.400049 4.108181 2.353821 4.133921 4.586290 21 C 5.942880 3.577111 5.813183 4.189430 1.340483 22 C 1.715558 6.006602 10.146992 5.111222 5.867956 23 C 7.497710 3.587463 1.341106 4.989529 4.889802 24 C 3.981610 7.622099 11.115794 5.148928 6.606888 25 C 7.097810 5.188874 6.301240 4.032958 2.089256 26 C 4.705624 8.724204 12.422813 6.530658 7.789151 27 C 4.968943 8.020959 11.039592 4.835936 6.609528 28 C 6.079612 9.992399 13.521586 7.446515 8.794948 29 C 6.287203 9.382108 12.256463 6.007901 7.765286 30 C 6.759437 10.288470 13.446926 7.222896 8.785043 31 C 8.190472 11.681345 14.707512 8.451322 10.023288 32 H 2.775272 2.360164 6.080149 3.304472 4.075730 33 H 3.334477 3.904188 7.419198 2.568671 2.075251 34 H 3.346084 2.317267 6.386454 3.352839 2.059632 35 H 4.387982 4.966374 6.945091 2.534460 5.202465 36 H 4.787579 3.924780 5.467768 3.116392 5.151486 37 H 3.827546 4.629178 7.092699 3.850285 5.928582 38 H 5.212903 4.584288 6.350685 0.972467 2.488858 39 H 6.458470 4.491685 4.493316 2.328616 3.847616 40 H 6.949005 2.570441 2.608380 5.836211 5.085393 41 H 8.352869 5.191096 2.597628 4.752813 5.391900 42 H 5.822976 3.153002 5.825045 4.845590 2.128032 43 H 2.452440 6.815681 11.105720 6.150784 6.683444 44 H 8.043854 6.190927 6.756446 4.633708 3.130110 45 H 4.439282 8.714753 12.667115 7.041136 8.081601 46 H 4.898211 7.387467 10.111412 3.882266 5.891724 47 H 6.780240 10.858768 14.518132 8.493294 9.731415 48 H 7.108253 9.845602 12.366881 6.148395 8.026424 6 7 8 9 10 6 N 0.000000 7 N 5.130293 0.000000 8 N 6.980036 2.254789 0.000000 9 N 7.612556 10.698070 12.768081 0.000000 10 C 3.203408 2.980924 4.424075 10.334347 0.000000 11 C 2.491434 4.471342 5.864656 10.046185 1.558374 12 C 3.551147 2.430202 3.603351 10.353385 1.548998 13 C 4.652184 3.361869 4.203302 11.780293 1.536037 14 C 3.034528 5.407035 6.926098 10.127932 2.553819 15 C 1.297429 4.929541 6.487643 8.869567 2.546990 16 C 5.509475 4.205453 4.389644 12.885862 2.574302 17 C 5.475760 3.644283 4.509861 12.167619 2.548415 18 C 1.379286 6.027082 7.802572 6.864832 4.411210 19 C 6.842352 5.099645 4.860050 14.184242 3.864217 20 C 6.815272 4.634694 4.967827 13.523847 3.842662 21 C 6.049135 2.199935 1.323611 12.300980 3.533923 22 C 2.314163 6.502316 7.985046 7.766144 4.791673 23 C 7.380646 5.253405 5.111324 14.449681 4.328429 24 C 2.458217 6.738738 8.669664 5.389339 5.516000 25 C 6.440700 1.321883 1.355364 11.802874 4.085029 26 C 3.736028 7.974312 9.821188 4.831788 6.818831 27 C 2.841340 6.461900 8.566335 4.832337 5.546916 28 C 4.873838 8.821039 10.747643 3.509329 7.912095 29 C 4.223938 7.475670 9.609823 3.509784 6.841095 30 C 5.069638 8.599647 10.652155 2.595178 7.922600 31 C 6.470778 9.730637 11.798786 1.159995 9.244086 32 H 3.327950 4.961059 5.978744 10.940138 2.140765 33 H 2.963746 2.720381 4.198924 9.368199 2.164692 34 H 3.990896 3.305023 3.917091 10.997637 2.197735 35 H 2.808392 5.334569 7.110486 9.347174 2.829942 36 H 4.068591 5.512341 6.830473 11.091640 2.771301 37 H 3.275015 6.411620 7.883651 10.194412 3.500353 38 H 3.769395 1.992604 4.082459 9.652713 1.934929 39 H 5.246962 3.539890 4.826316 11.463887 2.713423 40 H 7.577866 5.922492 5.387745 15.027272 4.725764 41 H 7.554751 5.218156 5.569252 13.929838 4.711396 42 H 6.375078 3.227743 2.152828 12.897027 3.924980 43 H 3.356721 7.350436 8.732442 7.730763 5.807827 44 H 7.161916 2.101101 2.150392 12.001543 4.923955 45 H 4.091010 8.430893 10.131208 5.633759 7.126045 46 H 2.472437 5.646845 7.817736 5.649994 4.744272 47 H 5.836499 9.802062 11.669222 3.492065 8.899975 48 H 4.856355 7.560204 9.748598 3.492508 7.154096 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528205 0.000000 14 C 1.532141 3.910894 3.075523 0.000000 15 C 1.507526 2.900591 3.870921 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837929 4.492074 17 C 3.567081 3.638463 1.394848 3.628321 4.912653 18 C 3.672788 4.411629 5.890166 4.293271 2.217671 19 C 4.447782 4.387818 2.448943 4.860996 5.831818 20 C 4.744650 4.798004 2.438514 4.689441 6.168603 21 C 4.829772 2.528393 3.456401 6.032851 5.414053 22 C 3.915460 4.551106 6.181999 4.770538 2.436317 23 C 5.075509 5.073311 2.792492 5.193670 6.529374 24 C 4.941022 5.523480 7.021086 5.352727 3.585955 25 C 5.612395 3.475155 4.082747 6.531268 6.171758 26 C 6.160053 6.702974 8.326556 6.588491 4.722505 27 C 5.225898 5.710207 7.008915 5.442186 4.126463 28 C 7.353930 7.816619 9.424307 7.674059 5.972487 29 C 6.587283 6.980577 8.277398 6.710066 5.511156 30 C 7.538318 7.938276 9.403758 7.727708 6.302814 31 C 8.919025 9.261908 10.705492 9.041708 7.719918 32 H 1.093368 2.820439 2.635101 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184180 2.624550 34 H 2.746431 1.088995 2.863234 4.224681 3.072413 35 H 2.167554 4.191489 3.541529 1.090542 2.755610 36 H 2.171109 4.245528 2.704378 1.092563 3.447506 37 H 2.163675 4.706015 4.018085 1.092474 2.726290 38 H 3.224477 2.424249 2.713651 3.780722 3.754846 39 H 3.754694 3.880217 2.130412 3.633869 4.938891 40 H 5.160677 5.067999 3.424296 5.641543 6.474511 41 H 5.625716 5.706001 3.422494 5.392218 7.024278 42 H 4.987965 2.864162 3.752797 6.272080 5.569142 43 H 4.950313 5.421719 7.181565 5.813787 3.495954 44 H 6.467525 4.458264 4.880725 7.254566 7.021148 45 H 6.338561 6.920671 8.607351 6.861676 4.845962 46 H 4.582925 5.063038 6.147833 4.727738 3.726460 47 H 8.289250 8.742344 10.415583 8.629923 6.866059 48 H 7.054454 7.380099 8.513197 7.064631 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630573 6.796718 0.000000 19 C 1.383866 2.783045 7.992315 0.000000 20 C 2.756218 1.390718 8.135582 2.424634 0.000000 21 C 3.512279 4.146534 6.839075 4.231701 4.779624 22 C 6.655571 7.280649 1.367525 8.010996 8.550831 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900569 7.769795 1.475712 9.254085 9.142635 25 C 4.684466 4.172279 7.311656 5.295923 4.835138 26 C 9.124132 9.134327 2.510018 10.489406 10.501573 27 C 8.073763 7.529233 2.484028 9.380226 8.907353 28 C 10.313425 10.123090 3.780480 11.671390 11.503199 29 C 9.392552 8.694770 3.763652 10.680794 10.061237 30 C 10.435021 9.928210 4.269689 11.759738 11.305441 31 C 11.782757 11.147588 5.704850 13.092456 12.514355 32 H 2.751610 3.851145 4.310072 3.981722 4.821371 33 H 4.138241 4.472315 3.619757 5.461278 5.724280 34 H 2.923682 4.160075 4.698853 4.202639 5.157654 35 H 4.564348 3.834104 4.110071 5.586227 4.990222 36 H 3.375650 3.006525 5.356522 4.162622 3.855312 37 H 4.557287 4.631807 4.321656 5.525751 5.585547 38 H 3.997462 2.872341 4.913091 5.045456 4.186701 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647435 1.082440 3.409956 41 H 3.839261 2.163305 8.902047 3.399868 1.083115 42 H 3.413517 4.633180 7.090605 4.060032 5.146656 43 H 7.572860 8.317717 2.212361 8.918023 9.575063 44 H 5.568937 4.711311 8.037568 6.063931 5.265368 45 H 9.262039 9.535399 2.740325 10.627926 10.875490 46 H 7.296822 6.558439 2.673269 8.561120 7.928201 47 H 11.252778 11.158092 4.654792 12.618400 12.535918 48 H 9.717891 8.765492 4.630823 10.952284 10.099645 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793408 8.844295 0.000000 24 C 7.843037 2.537891 9.783423 0.000000 25 C 2.091290 7.716070 5.337615 8.015755 0.000000 26 C 8.968702 3.031557 11.090658 1.400534 9.218986 27 C 7.911958 3.763492 9.721628 1.400282 7.722870 28 C 9.999170 4.411650 12.189208 2.421701 10.038005 29 C 9.059751 4.946481 10.951978 2.422021 8.678130 30 C 10.041130 5.207927 12.127724 2.794162 9.793706 31 C 11.273134 6.619131 13.399421 4.229345 10.874297 32 H 4.832730 4.221099 4.846608 5.693979 5.970467 33 H 3.238947 3.841582 6.110541 4.617502 3.884539 34 H 2.644526 4.519291 5.146414 5.957423 4.136241 35 H 6.343434 4.880629 5.735274 4.918595 6.513559 36 H 6.019883 5.791772 4.337518 6.413346 6.495722 37 H 6.910560 4.657011 5.955662 5.393431 7.551916 38 H 3.704654 5.656250 5.087348 5.588755 3.184478 39 H 4.595827 7.261602 3.369154 7.389787 4.182815 40 H 4.722238 8.516212 2.161390 9.973722 6.026517 41 H 5.584031 9.420636 2.144255 9.811983 5.308917 42 H 1.080325 6.935645 4.875516 8.213682 3.150649 43 H 7.626895 1.079885 9.814547 2.942675 8.520655 44 H 3.135550 8.553149 5.900937 8.605810 1.080411 45 H 9.184359 2.744548 11.344311 2.162202 9.659412 46 H 7.222187 4.025527 8.807357 2.146585 6.913948 47 H 10.899301 5.074796 13.184724 3.404352 11.000540 48 H 9.327144 5.884775 11.093235 3.404991 8.707590 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435183 32 H 6.803831 6.149353 8.073742 7.527821 8.391051 33 H 5.757606 4.828446 6.832267 6.067046 6.965624 34 H 7.023569 6.362712 8.230850 7.672805 8.517527 35 H 6.212412 4.762301 7.163779 5.942870 7.048833 36 H 7.669829 6.423072 8.738898 7.661755 8.736547 37 H 6.492490 5.654639 7.606933 6.901266 7.786384 38 H 6.948228 5.177918 7.789917 6.254276 7.489534 39 H 8.782825 6.971211 9.663835 8.044083 9.336608 40 H 11.151028 10.207431 12.381744 11.535257 12.558789 41 H 11.193727 9.449262 12.122593 10.524524 11.819426 42 H 9.271014 8.448609 10.383668 9.654015 10.558323 43 H 2.929449 4.299340 4.257879 5.300038 5.282876 44 H 9.812796 8.162384 10.524535 8.998543 10.153366 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280014 3.311362 0.000000 34 H 9.881836 2.593474 1.778241 0.000000 35 H 8.298177 3.058453 4.283881 4.731157 0.000000 36 H 10.024247 2.492571 4.743949 4.530547 1.775879 37 H 9.105278 2.474347 4.898135 4.856640 1.774418 38 H 8.656552 4.034875 2.572726 3.479121 3.481586 39 H 10.487015 4.307085 4.508508 4.617223 3.520243 40 H 13.918221 4.511745 6.141408 4.678046 6.461720 41 H 12.964781 5.797383 6.571418 6.157458 5.546201 42 H 11.838564 4.756460 3.632034 2.540595 6.742331 43 H 6.622789 5.156423 4.671930 5.293533 5.938733 44 H 11.138787 6.907505 4.774812 5.187907 7.120415 45 H 4.583627 6.828196 6.012213 7.076419 6.644681 46 H 4.597344 5.589872 4.283493 5.827764 3.960737 47 H 2.675814 8.947573 7.746805 9.088848 8.163853 48 H 2.675812 8.059998 6.517831 8.175882 6.188175 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980122 4.815740 0.000000 39 H 3.152710 4.691595 2.393510 0.000000 40 H 4.970399 6.179280 6.022934 4.948349 0.000000 41 H 4.520331 6.286954 4.733635 2.493933 4.298068 42 H 6.245944 7.042934 4.522037 5.253962 4.318943 43 H 6.830349 5.623621 6.644734 8.319428 9.355966 44 H 7.183448 8.308052 3.708321 4.557398 6.825451 45 H 7.949729 6.655157 7.500142 9.294539 11.201781 46 H 5.631610 5.100217 4.219381 5.944362 9.440632 47 H 9.706818 8.492885 8.836169 10.724669 13.291493 48 H 7.932181 7.348980 6.309701 8.009350 11.864032 41 42 43 44 45 41 H 0.000000 42 H 6.041786 0.000000 43 H 10.463838 7.606700 0.000000 44 H 5.539495 4.166573 9.360718 0.000000 45 H 11.637240 9.364773 2.295240 10.334951 0.000000 46 H 8.426138 7.828090 4.765987 7.323382 4.294927 47 H 13.175609 11.237196 4.714640 11.497328 2.454824 48 H 10.460091 10.014977 6.315970 8.904797 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833778 0.0627171 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234913428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8813746374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2274 1748. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000620 -0.000003463 -0.000002239 2 9 0.000000394 -0.000002268 -0.000000420 3 9 -0.000000356 0.000001979 0.000000455 4 8 -0.000000143 0.000001646 0.000000677 5 7 0.000000299 -0.000000725 0.000003242 6 7 0.000000094 -0.000000268 -0.000001720 7 7 -0.000000172 0.000000483 0.000004460 8 7 0.000000205 -0.000000437 0.000005851 9 7 -0.000000252 0.000001954 -0.000000575 10 6 -0.000000119 0.000000155 0.000000106 11 6 -0.000000056 -0.000000348 -0.000001783 12 6 0.000000207 -0.000001229 0.000001601 13 6 -0.000000209 0.000000601 0.000000364 14 6 -0.000000288 0.000001215 -0.000003023 15 6 0.000000123 -0.000001291 -0.000001881 16 6 0.000000136 -0.000000543 -0.000000227 17 6 -0.000000338 0.000002335 0.000000691 18 6 0.000000269 -0.000001634 -0.000001785 19 6 0.000000147 -0.000000171 0.000000155 20 6 -0.000000452 0.000002902 0.000000620 21 6 0.000000526 -0.000002080 0.000004130 22 6 0.000000460 -0.000003210 -0.000002186 23 6 -0.000000350 0.000001607 0.000000368 24 6 0.000000043 -0.000000754 -0.000001595 25 6 0.000000092 0.000000562 0.000005194 26 6 0.000000246 -0.000001806 -0.000001990 27 6 -0.000000147 0.000000873 -0.000000756 28 6 0.000000267 -0.000001061 -0.000001783 29 6 -0.000000384 0.000001658 -0.000000641 30 6 -0.000000159 0.000000566 -0.000000939 31 6 -0.000000311 0.000001334 -0.000000813 32 1 0.000000189 -0.000001369 -0.000002208 33 1 0.000000260 -0.000001501 0.000001616 34 1 0.000000513 -0.000002576 0.000001093 35 1 -0.000000422 0.000002172 -0.000002755 36 1 -0.000000355 0.000001751 -0.000003043 37 1 -0.000000210 0.000000694 -0.000004423 38 1 -0.000000257 0.000001767 0.000001894 39 1 -0.000000642 0.000003340 0.000000788 40 1 0.000000171 -0.000001157 -0.000000191 41 1 -0.000000722 0.000004201 0.000000933 42 1 0.000000600 -0.000002845 0.000003744 43 1 0.000000697 -0.000004366 -0.000002311 44 1 -0.000000165 0.000001673 0.000006556 45 1 0.000000492 -0.000003114 -0.000002655 46 1 -0.000000296 0.000001684 -0.000000445 47 1 0.000000262 -0.000001876 -0.000002183 48 1 -0.000000507 0.000002941 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006556 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000066 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -2.05D-11 DEPred=-7.93D-12 R= 2.58D+00 Trust test= 2.58D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-9.63380104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 -0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35575 0.00000 0.00000 -0.00001 -0.00001 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00001 0.00001 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05842 D12 3.12153 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97337 0.00000 0.00000 0.00001 0.00001 1.97338 D14 -2.22345 0.00000 0.00000 0.00001 0.00001 -2.22345 D15 -0.16033 -0.00000 0.00000 0.00001 0.00001 -0.16032 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 -0.00000 0.00000 0.00000 0.00000 1.25050 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22534 0.00000 0.00000 0.00001 0.00001 1.22535 D36 1.17484 -0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 -0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06358 0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96994 0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16520 0.00000 0.00000 0.00002 0.00002 2.16522 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92998 0.00000 0.00000 0.00001 0.00001 1.92999 D64 -1.22229 0.00000 0.00000 0.00001 0.00001 -1.22227 D65 -2.17097 0.00000 0.00000 0.00001 0.00001 -2.17096 D66 0.95995 0.00000 0.00000 0.00001 0.00001 0.95996 D67 -0.10477 0.00000 0.00000 0.00001 0.00001 -0.10475 D68 3.02615 0.00000 0.00000 0.00002 0.00002 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92634 0.00000 0.00000 0.00007 0.00007 -2.92627 D90 0.21688 0.00000 0.00000 0.00007 0.00007 0.21695 D91 0.22992 0.00000 0.00000 0.00007 0.00007 0.22999 D92 -2.91004 0.00000 0.00000 0.00007 0.00007 -2.90997 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00001 -0.00001 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.045067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701250 2.596203 2 9 0 -3.549686 -0.999942 1.766493 3 9 0 -6.991850 -0.956917 -1.399022 4 8 0 -0.814831 0.236524 -1.265612 5 7 0 -2.119244 2.019141 0.700688 6 7 0 1.555786 -1.052663 0.249856 7 7 0 -1.848974 2.725772 -0.421583 8 7 0 -3.658819 3.572161 0.623482 9 7 0 8.633208 0.990220 -1.670499 10 6 0 -1.514161 -0.222349 -0.134561 11 6 0 -0.878709 -1.580823 0.288851 12 6 0 -1.367238 0.817535 1.004056 13 6 0 -2.998765 -0.433027 -0.467694 14 6 0 -0.818959 -2.561849 -0.886510 15 6 0 0.489514 -1.408355 0.897829 16 6 0 -3.943042 -0.806160 0.487319 17 6 0 -3.470915 -0.247447 -1.767015 18 6 0 2.659046 -0.984243 1.074821 19 6 0 -5.286132 -0.988492 0.208125 20 6 0 -4.810069 -0.419765 -2.100286 21 6 0 -3.203845 2.529772 1.300514 22 6 0 2.417613 -1.300333 2.383225 23 6 0 -5.695387 -0.787385 -1.100680 24 6 0 3.954100 -0.573979 0.498418 25 6 0 -2.799310 3.644595 -0.421990 26 6 0 5.152290 -0.726628 1.207314 27 6 0 3.990542 -0.016979 -0.785799 28 6 0 6.357729 -0.323954 0.655554 29 6 0 5.190581 0.387197 -1.349133 30 6 0 6.379793 0.236078 -0.627262 31 6 0 7.625998 0.652866 -1.204334 32 1 0 -1.530186 -1.997602 1.061720 33 1 0 -0.313094 1.081636 1.107593 34 1 0 -1.735285 0.429395 1.952633 35 1 0 -0.160355 -2.178881 -1.666803 36 1 0 -1.815121 -2.714656 -1.308418 37 1 0 -0.436393 -3.527055 -0.546629 38 1 0 -1.012761 1.183319 -1.366082 39 1 0 -2.758120 0.033423 -2.532438 40 1 0 -5.983030 -1.275006 0.985248 41 1 0 -5.163967 -0.273269 -3.113416 42 1 0 -3.613200 2.120664 2.212742 43 1 0 3.102531 -1.307152 3.218087 44 1 0 -2.866928 4.390557 -1.200614 45 1 0 5.152797 -1.174280 2.194850 46 1 0 3.064259 0.097216 -1.336114 47 1 0 7.280732 -0.446937 1.210453 48 1 0 5.210242 0.820122 -2.342807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755390 4.676627 0.000000 4 O 4.599869 4.266373 6.292668 0.000000 5 N 5.073740 3.506703 6.083420 2.957288 0.000000 6 N 2.560114 5.326238 8.705749 3.094910 4.810933 7 N 5.960627 4.643387 6.400529 2.824569 1.353465 8 N 7.159249 4.714076 5.975966 4.773197 2.188177 9 N 9.348025 12.813920 15.748253 9.486697 11.058772 10 C 3.851058 2.891715 5.669527 1.406735 2.467397 11 C 2.834481 3.107244 6.372493 2.392317 3.829919 12 C 3.663062 2.940682 6.368653 2.407097 1.449622 13 C 5.014810 2.369915 4.133590 2.419615 2.855136 14 C 3.920865 4.115196 6.398676 2.823938 5.019503 15 C 1.745042 4.151688 7.839014 3.014535 4.311870 16 C 5.234253 1.352246 3.588348 3.734389 3.369583 17 C 6.251323 3.613604 3.610506 2.745981 3.613031 18 C 2.534341 6.247159 9.962953 4.362994 5.656178 19 C 6.542591 2.333214 2.343800 4.864678 4.395185 20 C 7.400045 4.108181 2.353821 4.133923 4.586312 21 C 5.942887 3.577097 5.813216 4.189436 1.340483 22 C 1.715557 6.006601 10.146987 5.111227 5.867957 23 C 7.497706 3.587464 1.341106 4.989531 4.889818 24 C 3.981609 7.622091 11.115789 5.148924 6.606868 25 C 7.097824 5.188857 6.301262 4.032964 2.089257 26 C 4.705625 8.724205 12.422808 6.530663 7.789167 27 C 4.968939 8.020938 11.039586 4.835917 6.609456 28 C 6.079611 9.992397 13.521582 7.446518 8.794953 29 C 6.287199 9.382086 12.256458 6.007883 7.765215 30 C 6.759434 10.288457 13.446922 7.222888 8.785010 31 C 8.190469 11.681331 14.707509 8.451313 10.023251 32 H 2.775272 2.360172 6.080136 3.304470 4.075729 33 H 3.334494 3.904183 7.419205 2.568668 2.075251 34 H 3.346090 2.317262 6.386465 3.352839 2.059632 35 H 4.387975 4.966386 6.945087 2.534458 5.202466 36 H 4.787573 3.924798 5.467759 3.116388 5.151489 37 H 3.827532 4.629193 7.092687 3.850283 5.928582 38 H 5.212918 4.584282 6.350685 0.972467 2.488863 39 H 6.458469 4.491684 4.493315 2.328620 3.847641 40 H 6.949003 2.570442 2.608379 5.836212 5.085393 41 H 8.352864 5.191095 2.597629 4.752816 5.391926 42 H 5.822976 3.152991 5.825086 4.845595 2.128031 43 H 2.452441 6.815680 11.105715 6.150790 6.683447 44 H 8.043870 6.190910 6.756466 4.633715 3.130111 45 H 4.439283 8.714763 12.667108 7.041146 8.081648 46 H 4.898205 7.387435 10.111404 3.882231 5.891610 47 H 6.780241 10.858773 14.518129 8.493301 9.731442 48 H 7.108249 9.845573 12.366877 6.148369 8.026324 6 7 8 9 10 6 N 0.000000 7 N 5.130282 0.000000 8 N 6.980021 2.254789 0.000000 9 N 7.612557 10.698040 12.768033 0.000000 10 C 3.203401 2.980923 4.424081 10.334337 0.000000 11 C 2.491434 4.471341 5.864659 10.046187 1.558373 12 C 3.551130 2.430203 3.603352 10.353355 1.548998 13 C 4.652178 3.361869 4.203316 11.780287 1.536037 14 C 3.034532 5.407034 6.926106 10.127946 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509471 4.205445 4.389649 12.885854 2.574302 17 C 5.475752 3.644299 4.509899 12.167617 2.548415 18 C 1.379286 6.027079 7.802559 6.864831 4.411207 19 C 6.842346 5.099642 4.860065 14.184236 3.864217 20 C 6.815265 4.634710 4.967873 13.523848 3.842662 21 C 6.049117 2.199935 1.323612 12.300933 3.533928 22 C 2.314163 6.502326 7.985044 7.766140 4.791675 23 C 7.380640 5.253413 5.111358 14.449679 4.328430 24 C 2.458217 6.738726 8.669640 5.389338 5.515994 25 C 6.440689 1.321883 1.355364 11.802836 4.085031 26 C 3.736022 7.974338 9.821205 4.831787 6.818834 27 C 2.841347 6.461832 8.566254 4.832338 5.546895 28 C 4.873834 8.821055 10.747649 3.509327 7.912095 29 C 4.223943 7.475601 9.609739 3.509785 6.841075 30 C 5.069638 8.599621 10.652114 2.595178 7.922589 31 C 6.470778 9.730608 11.798741 1.159995 9.244075 32 H 3.327951 4.961057 5.978745 10.940140 2.140764 33 H 2.963724 2.720384 4.198923 9.368162 2.164691 34 H 3.990876 3.305023 3.917091 10.997602 2.197736 35 H 2.808397 5.334570 7.110495 9.347190 2.829943 36 H 4.068594 5.512339 6.830485 11.091654 2.771301 37 H 3.275024 6.411620 7.883657 10.194435 3.500352 38 H 3.769391 1.992609 4.082468 9.652703 1.934928 39 H 5.246954 3.539915 4.826360 11.463888 2.713423 40 H 7.577862 5.922485 5.387751 15.027264 4.725764 41 H 7.554743 5.218179 5.569309 13.929840 4.711396 42 H 6.375056 3.227742 2.152829 12.896975 3.924985 43 H 3.356721 7.350447 8.732441 7.730754 5.807830 44 H 7.161906 2.101102 2.150393 12.001508 4.923957 45 H 4.090999 8.430950 10.131262 5.633759 7.126055 46 H 2.472450 5.646728 7.817611 5.649996 4.744237 47 H 5.836494 9.802100 11.669253 3.492061 8.899981 48 H 4.856363 7.560101 9.748478 3.492510 7.154068 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526743 2.528208 0.000000 14 C 1.532140 3.910893 3.075523 0.000000 15 C 1.507526 2.900586 3.870919 2.495298 0.000000 16 C 3.166959 3.088393 1.393893 3.837934 4.492073 17 C 3.567072 3.638472 1.394848 3.628307 4.912647 18 C 3.672787 4.411617 5.890162 4.293271 2.217671 19 C 4.447780 4.387821 2.448943 4.860998 5.831815 20 C 4.744641 4.798014 2.438515 4.689427 6.168597 21 C 4.829773 2.528393 3.456414 6.032856 5.414048 22 C 3.915459 4.551107 6.181999 4.770534 2.436316 23 C 5.075502 5.073319 2.792492 5.193663 6.529368 24 C 4.941022 5.523461 7.021081 5.352733 3.585954 25 C 5.612396 3.475155 4.082753 6.531271 6.171758 26 C 6.160047 6.702984 8.326557 6.588471 4.722500 27 C 5.225905 5.710148 7.008901 5.442225 4.126466 28 C 7.353926 7.816620 9.424306 7.674046 5.972484 29 C 6.587289 6.980521 8.277384 6.710102 5.511159 30 C 7.538319 7.938248 9.403750 7.727719 6.302813 31 C 8.919026 9.261878 10.705484 9.041721 7.719918 32 H 1.093368 2.820439 2.635095 2.149376 2.110275 33 H 2.842349 1.091645 3.462450 4.184176 2.624546 34 H 2.746428 1.088995 2.863239 4.224680 3.072404 35 H 2.167554 4.191487 3.541531 1.090542 2.755609 36 H 2.171109 4.245528 2.704378 1.092563 3.447505 37 H 2.163675 4.706013 4.018083 1.092474 2.726288 38 H 3.224477 2.424253 2.713648 3.780718 3.754850 39 H 3.754683 3.880229 2.130412 3.633849 4.938885 40 H 5.160677 5.068000 3.424297 5.641548 6.474508 41 H 5.625705 5.706013 3.422495 5.392198 7.024270 42 H 4.987965 2.864160 3.752813 6.272086 5.569132 43 H 4.950313 5.421721 7.181566 5.813782 3.495954 44 H 6.467526 4.458265 4.880729 7.254569 7.021150 45 H 6.338547 6.920706 8.607355 6.861632 4.845953 46 H 4.582939 5.062946 6.147811 4.727807 3.726467 47 H 8.289242 8.742361 10.415586 8.629896 6.866054 48 H 7.054465 7.380022 8.513179 7.064686 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796714 0.000000 19 C 1.383865 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135577 2.424634 0.000000 21 C 3.512284 4.146565 6.839059 4.231715 4.779662 22 C 6.655570 7.280647 1.367525 8.010992 8.550828 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900563 7.769791 1.475712 9.254079 9.142631 25 C 4.684462 4.172305 7.311650 5.295925 4.835168 26 C 9.124132 9.134326 2.510017 10.489404 10.501570 27 C 8.073747 7.529225 2.484027 9.380213 8.907348 28 C 10.313424 10.123088 3.780479 11.671387 11.503196 29 C 9.392536 8.694763 3.763652 10.680781 10.061233 30 C 10.435012 9.928206 4.269688 11.759730 11.305438 31 C 11.782748 11.147585 5.704848 13.092448 12.514353 32 H 2.751608 3.851131 4.310073 3.981715 4.821357 33 H 4.138241 4.472322 3.619744 5.461280 5.724288 34 H 2.923685 4.160085 4.698837 4.202645 5.157666 35 H 4.564354 3.834096 4.110071 5.586231 4.990214 36 H 3.375660 3.006507 5.356522 4.162627 3.855294 37 H 4.557292 4.631792 4.321658 5.525751 5.585529 38 H 3.997457 2.872343 4.913095 5.045452 4.186703 39 H 3.350802 1.082976 6.587385 3.865986 2.145374 40 H 2.151581 3.865430 8.647430 1.082440 3.409955 41 H 3.839260 2.163305 8.902042 3.399868 1.083115 42 H 3.413528 4.633212 7.090583 4.060054 5.146696 43 H 7.572859 8.317716 2.212360 8.918020 9.575060 44 H 5.568932 4.711336 8.037566 6.063932 5.265397 45 H 9.262044 9.535397 2.740323 10.627926 10.875485 46 H 7.296799 6.558427 2.673268 8.561102 7.928195 47 H 11.252781 11.158092 4.654791 12.618400 12.535916 48 H 9.717871 8.765484 4.630822 10.952269 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887871 0.000000 23 C 4.793437 8.844291 0.000000 24 C 7.843011 2.537889 9.783418 0.000000 25 C 2.091291 7.716077 5.337633 8.015739 0.000000 26 C 8.968714 3.031561 11.090655 1.400533 9.219011 27 C 7.911880 3.763485 9.721620 1.400282 7.722795 28 C 9.999171 4.411652 12.189205 2.421700 10.038020 29 C 9.059672 4.946474 10.951972 2.422021 8.678053 30 C 10.041090 5.207923 12.127720 2.794160 9.793675 31 C 11.273090 6.619127 13.399417 4.229344 10.874261 32 H 4.832730 4.221099 4.846597 5.693980 5.970466 33 H 3.238944 3.841586 6.110547 4.617478 3.884540 34 H 2.644525 4.519285 5.146424 5.957399 4.136242 35 H 6.343439 4.880625 5.735272 4.918601 6.513564 36 H 6.019893 5.791768 4.337510 6.413351 6.495726 37 H 6.910563 4.657004 5.955652 5.393441 7.551918 38 H 3.704662 5.656262 5.087347 5.588754 3.184485 39 H 4.595862 7.261602 3.369154 7.389785 4.182852 40 H 4.722245 8.516208 2.161390 9.973716 6.026514 41 H 5.584075 9.420631 2.144255 9.811979 5.308957 42 H 1.080325 6.935632 4.875553 8.213650 3.150650 43 H 7.626891 1.079885 9.814544 2.942671 8.520662 44 H 3.135550 8.553158 5.900954 8.605798 1.080411 45 H 9.184406 2.744559 11.344307 2.162202 9.659473 46 H 7.222068 4.025516 8.807347 2.146585 6.913824 47 H 10.899325 5.074801 13.184723 3.404352 11.000580 48 H 9.327033 5.884767 11.093228 3.404991 8.707474 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803826 6.149360 8.073739 7.527827 8.391052 33 H 5.757620 4.828371 6.832269 6.066975 6.965589 34 H 7.023573 6.362653 8.230845 7.672748 8.517495 35 H 6.212390 4.762345 7.163763 5.942911 7.048844 36 H 7.669809 6.423108 8.738885 7.661789 8.736556 37 H 6.492463 5.654696 7.606917 6.901320 7.786402 38 H 6.948246 5.177884 7.789930 6.254243 7.489525 39 H 8.782824 6.971206 9.663835 8.044079 9.336606 40 H 11.151026 10.207418 12.381742 11.535244 12.558780 41 H 11.193722 9.449261 12.122590 10.524523 11.819425 42 H 9.271017 8.448529 10.383660 9.653933 10.558276 43 H 2.929458 4.299326 4.257882 5.300025 5.282870 44 H 9.812826 8.162312 10.524555 8.998467 10.153338 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279978 3.311363 0.000000 34 H 9.881802 2.593474 1.778240 0.000000 35 H 8.298191 3.058454 4.283874 4.731155 0.000000 36 H 10.024259 2.492571 4.743946 4.530550 1.775879 37 H 9.105299 2.474347 4.898131 4.856637 1.774418 38 H 8.656541 4.034874 2.572730 3.479125 3.481583 39 H 10.487015 4.307071 4.508517 4.617234 3.520227 40 H 13.918212 4.511742 6.141409 4.678051 6.461727 41 H 12.964781 5.797366 6.571427 6.157471 5.546187 42 H 11.838514 4.756460 3.632029 2.540593 6.742336 43 H 6.622781 5.156424 4.671937 5.293528 5.938728 44 H 11.138754 6.907504 4.774813 5.187908 7.120421 45 H 4.583627 6.828184 6.012258 7.076448 6.644634 46 H 4.597344 5.589883 4.283375 5.827677 3.960822 47 H 2.675813 8.947567 7.746826 9.088859 8.163824 48 H 2.675813 8.060008 6.517736 8.175806 6.188239 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980115 4.815737 0.000000 39 H 3.152683 4.691573 2.393517 0.000000 40 H 4.970409 6.179284 6.022930 4.948348 0.000000 41 H 4.520306 6.286930 4.733639 2.493932 4.298068 42 H 6.245956 7.042936 4.522043 5.253996 4.318960 43 H 6.830345 5.623614 6.644748 8.319429 9.355962 44 H 7.183451 8.308055 3.708327 4.557435 6.825445 45 H 7.949687 6.655095 7.500174 9.294536 11.201782 46 H 5.631673 5.100313 4.219315 5.944355 9.440613 47 H 9.706792 8.492849 8.836193 10.724669 13.291494 48 H 7.932234 7.349060 6.309649 8.009347 11.864015 41 42 43 44 45 41 H 0.000000 42 H 6.041833 0.000000 43 H 10.463835 7.606687 0.000000 44 H 5.539537 4.166574 9.360729 0.000000 45 H 11.637230 9.364810 2.295269 10.335017 0.000000 46 H 8.426137 7.827974 4.765969 7.323259 4.294926 47 H 13.175605 11.237211 4.714650 11.497374 2.454827 48 H 10.460093 10.014867 6.315954 8.904677 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9236962384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815795458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3341 2933. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000003567 -0.000002462 2 9 0.000000338 -0.000002259 -0.000000319 3 9 -0.000000438 0.000002043 0.000000429 4 8 -0.000000518 0.000001824 0.000000443 5 7 -0.000000117 -0.000000999 0.000003225 6 7 -0.000000132 -0.000000668 -0.000001381 7 7 0.000000240 0.000000488 0.000003733 8 7 0.000000109 -0.000001232 0.000005378 9 7 -0.000000608 0.000001848 -0.000000507 10 6 -0.000000020 0.000000193 0.000000481 11 6 0.000000140 -0.000000346 -0.000001723 12 6 0.000000285 -0.000001373 0.000001208 13 6 -0.000000054 0.000000757 0.000000058 14 6 -0.000000250 0.000001035 -0.000003186 15 6 0.000000340 -0.000001090 -0.000001835 16 6 0.000000307 -0.000000535 0.000000182 17 6 -0.000000502 0.000002507 0.000000472 18 6 0.000000205 -0.000001342 -0.000001767 19 6 -0.000000322 -0.000000146 -0.000000244 20 6 -0.000000474 0.000002825 0.000000694 21 6 0.000000551 -0.000001302 0.000004369 22 6 0.000000637 -0.000003296 -0.000002101 23 6 -0.000000001 0.000001524 0.000000583 24 6 0.000000216 -0.000000926 -0.000001519 25 6 0.000000116 0.000000700 0.000006153 26 6 0.000000318 -0.000001665 -0.000002156 27 6 -0.000000216 0.000000942 -0.000000942 28 6 -0.000000137 -0.000001165 -0.000001742 29 6 -0.000000149 0.000001502 -0.000000375 30 6 -0.000000123 0.000000690 -0.000001216 31 6 0.000000040 0.000001453 -0.000000804 32 1 0.000000262 -0.000001482 -0.000002078 33 1 0.000000322 -0.000001467 0.000001604 34 1 0.000000402 -0.000002536 0.000001061 35 1 -0.000000470 0.000002161 -0.000002638 36 1 -0.000000392 0.000001719 -0.000003057 37 1 -0.000000218 0.000000698 -0.000004465 38 1 -0.000000240 0.000001844 0.000001945 39 1 -0.000000458 0.000003447 0.000000836 40 1 0.000000273 -0.000001177 -0.000000153 41 1 -0.000000735 0.000004235 0.000000973 42 1 0.000000470 -0.000002778 0.000003766 43 1 0.000000751 -0.000004356 -0.000002332 44 1 -0.000000160 0.000001594 0.000006573 45 1 0.000000472 -0.000003054 -0.000002535 46 1 -0.000000300 0.000001619 -0.000000470 47 1 0.000000313 -0.000001807 -0.000002107 48 1 -0.000000513 0.000002920 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000093 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 9.09D-12 DEPred=-4.05D-11 R=-2.25D-01 Trust test=-2.25D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.22248970D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987525D-03 Quartic linear search produced a step of -0.60601. Iteration 1 RMS(Cart)= 0.00002897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00001 0.00000 0.00001 -2.84318 D6 -0.75744 0.00000 0.00001 0.00000 0.00001 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00001 1.35575 D8 3.03744 0.00000 -0.00000 0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02794 D11 1.05842 -0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 -0.00001 -0.00000 -0.00001 1.97338 D14 -2.22345 -0.00000 -0.00000 -0.00000 -0.00000 -2.22345 D15 -0.16032 0.00000 -0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 0.00000 -0.00000 -0.92119 D31 1.25050 0.00000 -0.00000 0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 -0.00000 0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 0.00000 -0.00000 -2.99200 D34 -0.82030 -0.00000 -0.00000 0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 -0.00000 0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 -0.00000 0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 -0.00000 0.00000 -0.00000 -2.93666 D38 -0.89100 -0.00000 -0.00000 0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 0.00000 -0.00001 -0.00000 -0.00001 0.06358 D50 1.14877 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99927 -0.00000 -0.00001 -0.00000 -0.00001 -1.99928 D52 -0.96993 -0.00000 -0.00001 -0.00000 -0.00001 -0.96994 D53 2.16522 -0.00000 -0.00001 -0.00000 -0.00001 2.16520 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 -0.00000 -0.00001 0.00000 -0.00001 1.92999 D64 -1.22227 -0.00000 -0.00001 0.00000 -0.00001 -1.22228 D65 -2.17096 -0.00000 -0.00001 0.00000 -0.00001 -2.17096 D66 0.95996 -0.00000 -0.00001 0.00000 -0.00001 0.95995 D67 -0.10475 -0.00000 -0.00001 0.00000 -0.00001 -0.10476 D68 3.02617 -0.00000 -0.00001 -0.00000 -0.00001 3.02616 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13088 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92627 -0.00000 -0.00004 -0.00000 -0.00004 -2.92631 D90 0.21695 -0.00000 -0.00004 -0.00000 -0.00004 0.21691 D91 0.22999 -0.00000 -0.00004 -0.00000 -0.00005 0.22995 D92 -2.90997 -0.00000 -0.00004 -0.00000 -0.00005 -2.91002 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.714011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701246 2.596201 2 9 0 -3.549686 -0.999969 1.766486 3 9 0 -6.991850 -0.956905 -1.399030 4 8 0 -0.814832 0.236536 -1.265604 5 7 0 -2.119255 2.019138 0.700700 6 7 0 1.555790 -1.052662 0.249855 7 7 0 -1.848977 2.725776 -0.421565 8 7 0 -3.658837 3.572149 0.623488 9 7 0 8.633214 0.990202 -1.670511 10 6 0 -1.514162 -0.222346 -0.134557 11 6 0 -0.878706 -1.580820 0.288848 12 6 0 -1.367246 0.817533 1.004066 13 6 0 -2.998765 -0.433025 -0.467693 14 6 0 -0.818954 -2.561840 -0.886518 15 6 0 0.489517 -1.408353 0.897827 16 6 0 -3.943042 -0.806171 0.487314 17 6 0 -3.470915 -0.247426 -1.767012 18 6 0 2.659049 -0.984241 1.074821 19 6 0 -5.286131 -0.988502 0.208118 20 6 0 -4.810068 -0.419742 -2.100286 21 6 0 -3.203863 2.529760 1.300519 22 6 0 2.417616 -1.300331 2.383225 23 6 0 -5.695387 -0.787377 -1.100684 24 6 0 3.954105 -0.573981 0.498415 25 6 0 -2.799318 3.644594 -0.421974 26 6 0 5.152288 -0.726583 1.207332 27 6 0 3.990553 -0.017032 -0.785823 28 6 0 6.357727 -0.323915 0.655569 29 6 0 5.190594 0.387139 -1.349159 30 6 0 6.379799 0.236067 -0.627269 31 6 0 7.626005 0.652851 -1.204343 32 1 0 -1.530180 -1.997607 1.061716 33 1 0 -0.313103 1.081636 1.107609 34 1 0 -1.735297 0.429387 1.952639 35 1 0 -0.160351 -2.178866 -1.666810 36 1 0 -1.815115 -2.714648 -1.308426 37 1 0 -0.436383 -3.527047 -0.546643 38 1 0 -1.012760 1.183333 -1.366065 39 1 0 -2.758119 0.033456 -2.532430 40 1 0 -5.983029 -1.275027 0.985237 41 1 0 -5.163967 -0.273231 -3.113413 42 1 0 -3.613224 2.120645 2.212742 43 1 0 3.102533 -1.307152 3.218087 44 1 0 -2.866933 4.390560 -1.200596 45 1 0 5.152791 -1.174193 2.194886 46 1 0 3.064276 0.097128 -1.336153 47 1 0 7.280726 -0.446861 1.210485 48 1 0 5.210259 0.820025 -2.342850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599866 4.266373 6.292666 0.000000 5 N 5.073737 3.506713 6.083410 2.957285 0.000000 6 N 2.560113 5.326240 8.705753 3.094915 4.810943 7 N 5.960619 4.643399 6.400525 2.824566 1.353465 8 N 7.159248 4.714088 5.975942 4.773190 2.188177 9 N 9.348027 12.813929 15.748255 9.486703 11.058794 10 C 3.851055 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107240 6.372498 2.392318 3.829919 12 C 3.663059 2.940687 6.368647 2.407097 1.449622 13 C 5.014810 2.369915 4.133590 2.419615 2.855133 14 C 3.920868 4.115188 6.398681 2.823939 5.019502 15 C 1.745042 4.151688 7.839018 3.014535 4.311872 16 C 5.234253 1.352246 3.588348 3.734388 3.369585 17 C 6.251325 3.613604 3.610506 2.745980 3.613018 18 C 2.534341 6.247163 9.962958 4.362996 5.656186 19 C 6.542593 2.333214 2.343800 4.864678 4.395184 20 C 7.400048 4.108181 2.353821 4.133921 4.586298 21 C 5.942887 3.577109 5.813196 4.189431 1.340483 22 C 1.715558 6.006603 10.146991 5.111226 5.867960 23 C 7.497709 3.587463 1.341106 4.989530 4.889808 24 C 3.981610 7.622096 11.115792 5.148928 6.606881 25 C 7.097819 5.188871 6.301250 4.032959 2.089257 26 C 4.705624 8.724205 12.422812 6.530661 7.789159 27 C 4.968942 8.020951 11.039590 4.835929 6.609500 28 C 6.079611 9.992399 13.521585 7.446517 8.794951 29 C 6.287202 9.382100 12.256462 6.007895 7.765257 30 C 6.759436 10.288466 13.446925 7.222894 8.785030 31 C 8.190471 11.681340 14.707511 8.451319 10.023273 32 H 2.775272 2.360167 6.080145 3.304472 4.075730 33 H 3.334487 3.904186 7.419201 2.568670 2.075251 34 H 3.346091 2.317265 6.386457 3.352839 2.059632 35 H 4.387979 4.966378 6.945089 2.534458 5.202464 36 H 4.787576 3.924787 5.467764 3.116390 5.151487 37 H 3.827538 4.629184 7.092695 3.850283 5.928582 38 H 5.212910 4.584286 6.350687 0.972467 2.488859 39 H 6.458471 4.491685 4.493316 2.328617 3.847624 40 H 6.949005 2.570441 2.608380 5.836212 5.085394 41 H 8.352868 5.191095 2.597629 4.752814 5.391909 42 H 5.822981 3.153001 5.825060 4.845591 2.128032 43 H 2.452441 6.815682 11.105719 6.150788 6.683450 44 H 8.043863 6.190923 6.756456 4.633709 3.130110 45 H 4.439282 8.714757 12.667113 7.041141 8.081621 46 H 4.898209 7.387455 10.111409 3.882253 5.891679 47 H 6.780240 10.858771 14.518131 8.493298 9.731427 48 H 7.108251 9.845591 12.366880 6.148385 8.026384 6 7 8 9 10 6 N 0.000000 7 N 5.130287 0.000000 8 N 6.980030 2.254789 0.000000 9 N 7.612557 10.698056 12.768061 0.000000 10 C 3.203405 2.980923 4.424077 10.334344 0.000000 11 C 2.491434 4.471341 5.864657 10.046186 1.558374 12 C 3.551141 2.430202 3.603351 10.353374 1.548998 13 C 4.652182 3.361869 4.203307 11.780291 1.536037 14 C 3.034530 5.407034 6.926101 10.127937 2.553819 15 C 1.297429 4.929541 6.487642 8.869567 2.546990 16 C 5.509474 4.205452 4.389648 12.885859 2.574302 17 C 5.475757 3.644289 4.509874 12.167619 2.548415 18 C 1.379286 6.027081 7.802569 6.864831 4.411210 19 C 6.842350 5.099646 4.860057 14.184240 3.864217 20 C 6.815270 4.634700 4.967844 13.523848 3.842662 21 C 6.049128 2.199935 1.323611 12.300961 3.533925 22 C 2.314163 6.502323 7.985049 7.766142 4.791675 23 C 7.380643 5.253409 5.111337 14.449680 4.328429 24 C 2.458217 6.738733 8.669655 5.389338 5.515999 25 C 6.440694 1.321883 1.355364 11.802857 4.085029 26 C 3.736026 7.974322 9.821196 4.831787 6.818833 27 C 2.841343 6.461872 8.566303 4.832338 5.546908 28 C 4.873836 8.821045 10.747646 3.509329 7.912096 29 C 4.223940 7.475641 9.609789 3.509784 6.841088 30 C 5.069638 8.599635 10.652138 2.595178 7.922596 31 C 6.470778 9.730624 11.798767 1.159995 9.244083 32 H 3.327950 4.961058 5.978746 10.940139 2.140765 33 H 2.963737 2.720382 4.198923 9.368185 2.164691 34 H 3.990889 3.305023 3.917091 10.997624 2.197736 35 H 2.808395 5.334567 7.110488 9.347180 2.829942 36 H 4.068592 5.512340 6.830478 11.091645 2.771302 37 H 3.275018 6.411619 7.883653 10.194420 3.500352 38 H 3.769392 1.992604 4.082461 9.652709 1.934929 39 H 5.246959 3.539898 4.826330 11.463888 2.713423 40 H 7.577865 5.922491 5.387750 15.027269 4.725764 41 H 7.554749 5.218165 5.569272 13.929840 4.711396 42 H 6.375070 3.227743 2.152829 12.897007 3.924982 43 H 3.356721 7.350444 8.732448 7.730760 5.807830 44 H 7.161910 2.101102 2.150392 12.001526 4.923955 45 H 4.091006 8.430916 10.131231 5.633759 7.126050 46 H 2.472442 5.646797 7.817685 5.649995 4.744259 47 H 5.836497 9.802076 11.669235 3.492064 8.899978 48 H 4.856358 7.560161 9.748549 3.492509 7.154085 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075523 0.000000 15 C 1.507526 2.900590 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837931 4.492073 17 C 3.567078 3.638466 1.394848 3.628316 4.912651 18 C 3.672788 4.411626 5.890165 4.293270 2.217671 19 C 4.447781 4.387819 2.448943 4.860997 5.831817 20 C 4.744647 4.798007 2.438514 4.689436 6.168601 21 C 4.829773 2.528393 3.456405 6.032853 5.414051 22 C 3.915460 4.551110 6.182001 4.770535 2.436316 23 C 5.075506 5.073314 2.792492 5.193667 6.529372 24 C 4.941022 5.523474 7.021085 5.352729 3.585955 25 C 5.612395 3.475155 4.082750 6.531268 6.171757 26 C 6.160051 6.702979 8.326557 6.588483 4.722503 27 C 5.225901 5.710185 7.008910 5.442201 4.126464 28 C 7.353929 7.816621 9.424308 7.674053 5.972486 29 C 6.587285 6.980556 8.277393 6.710080 5.511157 30 C 7.538319 7.938265 9.403755 7.727712 6.302813 31 C 8.919025 9.261897 10.705490 9.041713 7.719918 32 H 1.093368 2.820440 2.635099 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624548 34 H 2.746430 1.088995 2.863235 4.224681 3.072411 35 H 2.167554 4.191488 3.541530 1.090542 2.755609 36 H 2.171109 4.245528 2.704378 1.092563 3.447505 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780720 3.754847 39 H 3.754690 3.880221 2.130412 3.633862 4.938889 40 H 5.160676 5.067999 3.424296 5.641545 6.474510 41 H 5.625712 5.706005 3.422494 5.392211 7.024275 42 H 4.987966 2.864162 3.752802 6.272083 5.569140 43 H 4.950313 5.421724 7.181567 5.813783 3.495954 44 H 6.467525 4.458264 4.880727 7.254566 7.021149 45 H 6.338555 6.920687 8.607353 6.861658 4.845959 46 H 4.582930 5.063002 6.147825 4.727765 3.726463 47 H 8.289247 8.742352 10.415585 8.629912 6.866057 48 H 7.054459 7.380069 8.513191 7.064653 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796717 0.000000 19 C 1.383866 2.783045 7.992314 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512282 4.146544 6.839071 4.231708 4.779637 22 C 6.655572 7.280650 1.367525 8.010995 8.550831 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900567 7.769795 1.475712 9.254083 9.142634 25 C 4.684466 4.172288 7.311654 5.295926 4.835149 26 C 9.124132 9.134327 2.510018 10.489406 10.501573 27 C 8.073757 7.529231 2.484027 9.380221 8.907352 28 C 10.313425 10.123090 3.780479 11.671390 11.503198 29 C 9.392546 8.694768 3.763652 10.680789 10.061237 30 C 10.435018 9.928209 4.269689 11.759735 11.305441 31 C 11.782754 11.147588 5.704849 13.092454 12.514355 32 H 2.751610 3.851140 4.310072 3.981720 4.821366 33 H 4.138241 4.472317 3.619754 5.461278 5.724283 34 H 2.923682 4.160078 4.698849 4.202640 5.157658 35 H 4.564350 3.834101 4.110071 5.586228 4.990219 36 H 3.375654 3.006519 5.356521 4.162624 3.855305 37 H 4.557289 4.631802 4.321655 5.525751 5.585541 38 H 3.997461 2.872343 4.913093 5.045455 4.186703 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647433 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413523 4.633191 7.090600 4.060041 5.146670 43 H 7.572861 8.317718 2.212360 8.918023 9.575063 44 H 5.568938 4.711320 8.037567 6.063934 5.265379 45 H 9.262042 9.535399 2.740324 10.627927 10.875489 46 H 7.296813 6.558435 2.673269 8.561114 7.928199 47 H 11.252780 11.158093 4.654791 12.618400 12.535918 48 H 9.717883 8.765490 4.630823 10.952279 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887879 0.000000 23 C 4.793419 8.844295 0.000000 24 C 7.843028 2.537890 9.783421 0.000000 25 C 2.091291 7.716076 5.337623 8.015748 0.000000 26 C 8.968708 3.031558 11.090657 1.400534 9.218996 27 C 7.911928 3.763489 9.721625 1.400282 7.722839 28 C 9.999172 4.411651 12.189208 2.421701 10.038010 29 C 9.059720 4.946478 10.951976 2.422021 8.678098 30 C 10.041115 5.207925 12.127723 2.794161 9.793692 31 C 11.273117 6.619130 13.399420 4.229344 10.874281 32 H 4.832732 4.221099 4.846604 5.693979 5.970467 33 H 3.238946 3.841587 6.110543 4.617494 3.884539 34 H 2.644526 4.519293 5.146417 5.957416 4.136241 35 H 6.343435 4.880627 5.735273 4.918597 6.513559 36 H 6.019887 5.791769 4.337515 6.413348 6.495723 37 H 6.910562 4.657005 5.955658 5.393433 7.551916 38 H 3.704655 5.656256 5.087349 5.588755 3.184479 39 H 4.595838 7.261604 3.369154 7.389787 4.182827 40 H 4.722242 8.516211 2.161390 9.973720 6.026519 41 H 5.584046 9.420635 2.144255 9.811982 5.308932 42 H 1.080325 6.935645 4.875529 8.213671 3.150650 43 H 7.626899 1.079885 9.814547 2.942673 8.520662 44 H 3.135550 8.553155 5.900945 8.605804 1.080411 45 H 9.184380 2.744552 11.344310 2.162202 9.659437 46 H 7.222140 4.025523 8.807354 2.146585 6.913897 47 H 10.899312 5.074798 13.184724 3.404352 11.000556 48 H 9.327099 5.884772 11.093233 3.404991 8.707542 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149356 8.073741 7.527824 8.391051 33 H 5.757613 4.828417 6.832269 6.067019 6.965611 34 H 7.023573 6.362690 8.230850 7.672784 8.517516 35 H 6.212403 4.762318 7.163773 5.942886 7.048838 36 H 7.669821 6.423086 8.738893 7.661769 8.736551 37 H 6.492478 5.654660 7.606925 6.901286 7.786390 38 H 6.948235 5.177905 7.789922 6.254263 7.489530 39 H 8.782826 6.971210 9.663836 8.044082 9.336608 40 H 11.151027 10.207426 12.381743 11.535252 12.558786 41 H 11.193726 9.449263 12.122593 10.524524 11.819427 42 H 9.271018 8.448579 10.383667 9.653983 10.558306 43 H 2.929452 4.299335 4.257880 5.300033 5.282874 44 H 9.812807 8.162354 10.524542 8.998511 10.153353 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280001 3.311363 0.000000 34 H 9.881824 2.593475 1.778241 0.000000 35 H 8.298183 3.058453 4.283878 4.731157 0.000000 36 H 10.024252 2.492571 4.743948 4.530549 1.775879 37 H 9.105285 2.474347 4.898133 4.856640 1.774418 38 H 8.656548 4.034875 2.572727 3.479122 3.481584 39 H 10.487016 4.307080 4.508511 4.617226 3.520237 40 H 13.918217 4.511744 6.141408 4.678047 6.461722 41 H 12.964782 5.797377 6.571421 6.157462 5.546195 42 H 11.838546 4.756463 3.632032 2.540595 6.742333 43 H 6.622786 5.156423 4.671937 5.293536 5.938730 44 H 11.138772 6.907506 4.774812 5.187908 7.120414 45 H 4.583627 6.828191 6.012233 7.076433 6.644663 46 H 4.597344 5.589876 4.283447 5.827731 3.960770 47 H 2.675814 8.947571 7.746815 9.088854 8.163841 48 H 2.675812 8.060002 6.517794 8.175853 6.188201 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815738 0.000000 39 H 3.152700 4.691587 2.393513 0.000000 40 H 4.970403 6.179282 6.022934 4.948348 0.000000 41 H 4.520322 6.286945 4.733638 2.493933 4.298068 42 H 6.245950 7.042936 4.522038 5.253972 4.318951 43 H 6.830346 5.623615 6.644742 8.319430 9.355966 44 H 7.183449 8.308052 3.708321 4.557409 6.825452 45 H 7.949712 6.655131 7.500155 9.294539 11.201782 46 H 5.631635 5.100254 4.219355 5.944360 9.440625 47 H 9.706807 8.492869 8.836179 10.724670 13.291494 48 H 7.932202 7.349011 6.309680 8.009350 11.864025 41 42 43 44 45 41 H 0.000000 42 H 6.041802 0.000000 43 H 10.463838 7.606702 0.000000 44 H 5.539511 4.166574 9.360727 0.000000 45 H 11.637237 9.364791 2.295250 10.334977 0.000000 46 H 8.426138 7.828045 4.765980 7.323331 4.294927 47 H 13.175608 11.237205 4.714643 11.497345 2.454825 48 H 10.460093 10.014933 6.315964 8.904746 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234606235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8813439283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1331 231. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 -0.000003486 -0.000002328 2 9 0.000000408 -0.000002282 -0.000000363 3 9 -0.000000306 0.000002017 0.000000475 4 8 -0.000000252 0.000001622 0.000000590 5 7 0.000000214 -0.000000969 0.000003441 6 7 -0.000000050 -0.000000447 -0.000001600 7 7 0.000000105 0.000000670 0.000003764 8 7 0.000000485 -0.000000929 0.000005702 9 7 -0.000000288 0.000001947 -0.000000591 10 6 0.000000048 0.000000141 0.000000125 11 6 0.000000055 -0.000000373 -0.000001732 12 6 0.000000351 -0.000001499 0.000001504 13 6 -0.000000042 0.000000732 0.000000265 14 6 -0.000000254 0.000001145 -0.000003082 15 6 0.000000257 -0.000001246 -0.000001893 16 6 0.000000017 -0.000000585 0.000000060 17 6 -0.000000490 0.000002380 0.000000455 18 6 0.000000202 -0.000001533 -0.000001848 19 6 -0.000000023 -0.000000164 -0.000000029 20 6 -0.000000501 0.000002875 0.000000709 21 6 0.000000050 -0.000001333 0.000004176 22 6 0.000000504 -0.000003215 -0.000002082 23 6 -0.000000250 0.000001580 0.000000390 24 6 0.000000132 -0.000000792 -0.000001523 25 6 -0.000000181 0.000000613 0.000005780 26 6 0.000000322 -0.000001773 -0.000002017 27 6 -0.000000172 0.000000918 -0.000000877 28 6 0.000000129 -0.000000984 -0.000001845 29 6 -0.000000138 0.000001546 -0.000000532 30 6 -0.000000038 0.000000654 -0.000001113 31 6 -0.000000507 0.000001262 -0.000000664 32 1 0.000000175 -0.000001376 -0.000002161 33 1 0.000000317 -0.000001462 0.000001618 34 1 0.000000445 -0.000002567 0.000001113 35 1 -0.000000444 0.000002169 -0.000002706 36 1 -0.000000382 0.000001744 -0.000003049 37 1 -0.000000225 0.000000710 -0.000004433 38 1 -0.000000300 0.000001836 0.000001921 39 1 -0.000000548 0.000003396 0.000000803 40 1 0.000000215 -0.000001165 -0.000000187 41 1 -0.000000710 0.000004224 0.000000964 42 1 0.000000627 -0.000002855 0.000003734 43 1 0.000000720 -0.000004357 -0.000002306 44 1 -0.000000114 0.000001584 0.000006583 45 1 0.000000472 -0.000003030 -0.000002605 46 1 -0.000000308 0.000001597 -0.000000477 47 1 0.000000252 -0.000001797 -0.000002129 48 1 -0.000000520 0.000002857 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006583 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000081 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.14D-11 DEPred=-2.71D-11 R=-4.19D-01 Trust test=-4.19D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.17689702D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 0.00000 0.00001 0.00001 1.97338 D14 -2.22345 0.00000 0.00000 0.00001 0.00001 -2.22345 D15 -0.16033 0.00000 0.00000 0.00001 0.00001 -0.16032 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99200 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22534 D36 1.17484 -0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93666 0.00000 0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06358 -0.00000 0.00000 -0.00001 -0.00001 0.06358 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00001 -1.99929 D52 -0.96994 0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16520 0.00000 0.00000 -0.00001 -0.00001 2.16519 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 -0.00000 0.00000 -0.00002 -0.00002 1.92997 D64 -1.22228 -0.00000 0.00000 -0.00001 -0.00001 -1.22229 D65 -2.17096 -0.00000 0.00000 -0.00002 -0.00002 -2.17098 D66 0.95995 0.00000 0.00000 -0.00001 -0.00001 0.95994 D67 -0.10476 -0.00000 0.00000 -0.00002 -0.00002 -0.10477 D68 3.02616 0.00000 0.00000 -0.00001 -0.00001 3.02615 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92631 -0.00000 0.00000 -0.00006 -0.00006 -2.92638 D90 0.21691 -0.00000 0.00000 -0.00006 -0.00006 0.21684 D91 0.22995 -0.00000 0.00000 -0.00007 -0.00007 0.22988 D92 -2.91002 -0.00000 0.00000 -0.00007 -0.00007 -2.91009 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11920 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.843509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701236 2.596197 2 9 0 -3.549687 -1.000002 1.766475 3 9 0 -6.991848 -0.956888 -1.399044 4 8 0 -0.814832 0.236553 -1.265595 5 7 0 -2.119268 2.019130 0.700721 6 7 0 1.555795 -1.052665 0.249850 7 7 0 -1.848992 2.725778 -0.421539 8 7 0 -3.658854 3.572137 0.623521 9 7 0 8.633223 0.990171 -1.670527 10 6 0 -1.514163 -0.222343 -0.134554 11 6 0 -0.878702 -1.580819 0.288840 12 6 0 -1.367254 0.817526 1.004078 13 6 0 -2.998764 -0.433022 -0.467696 14 6 0 -0.818947 -2.561829 -0.886534 15 6 0 0.489520 -1.408351 0.897821 16 6 0 -3.943042 -0.806184 0.487305 17 6 0 -3.470913 -0.247401 -1.767012 18 6 0 2.659052 -0.984237 1.074819 19 6 0 -5.286131 -0.988511 0.208104 20 6 0 -4.810066 -0.419712 -2.100289 21 6 0 -3.203877 2.529746 1.300545 22 6 0 2.417614 -1.300319 2.383224 23 6 0 -5.695385 -0.787364 -1.100695 24 6 0 3.954109 -0.573983 0.498412 25 6 0 -2.799336 3.644594 -0.421940 26 6 0 5.152283 -0.726509 1.207362 27 6 0 3.990570 -0.017115 -0.785862 28 6 0 6.357723 -0.323849 0.655596 29 6 0 5.190612 0.387046 -1.349200 30 6 0 6.379808 0.236049 -0.627278 31 6 0 7.626014 0.652826 -1.204355 32 1 0 -1.530174 -1.997614 1.061704 33 1 0 -0.313113 1.081634 1.107628 34 1 0 -1.735307 0.429369 1.952647 35 1 0 -0.160345 -2.178846 -1.666823 36 1 0 -1.815108 -2.714636 -1.308444 37 1 0 -0.436374 -3.527038 -0.546668 38 1 0 -1.012761 1.183351 -1.366046 39 1 0 -2.758117 0.033495 -2.532425 40 1 0 -5.983029 -1.275050 0.985218 41 1 0 -5.163965 -0.273183 -3.113414 42 1 0 -3.613238 2.120624 2.212765 43 1 0 3.102529 -1.307139 3.218088 44 1 0 -2.866953 4.390565 -1.200556 45 1 0 5.152778 -1.174051 2.194947 46 1 0 3.064301 0.096987 -1.336218 47 1 0 7.280714 -0.446735 1.210540 48 1 0 5.210287 0.819867 -2.342919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755396 4.676627 0.000000 4 O 4.599857 4.266374 6.292665 0.000000 5 N 5.073721 3.506720 6.083398 2.957284 0.000000 6 N 2.560112 5.326244 8.705758 3.094920 4.810956 7 N 5.960603 4.643404 6.400509 2.824563 1.353465 8 N 7.159231 4.714097 5.975925 4.773190 2.188177 9 N 9.348030 12.813940 15.748256 9.486709 11.058826 10 C 3.851047 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107236 6.372503 2.392319 3.829919 12 C 3.663043 2.940692 6.368642 2.407097 1.449622 13 C 5.014806 2.369916 4.133589 2.419614 2.855128 14 C 3.920876 4.115180 6.398688 2.823941 5.019501 15 C 1.745041 4.151687 7.839023 3.014534 4.311873 16 C 5.234250 1.352246 3.588348 3.734388 3.369584 17 C 6.251323 3.613605 3.610506 2.745978 3.613006 18 C 2.534342 6.247165 9.962962 4.362996 5.656191 19 C 6.542592 2.333214 2.343800 4.864677 4.395178 20 C 7.400049 4.108181 2.353821 4.133920 4.586284 21 C 5.942871 3.577121 5.813185 4.189432 1.340483 22 C 1.715558 6.006601 10.146993 5.111219 5.867952 23 C 7.497710 3.587463 1.341107 4.989529 4.889797 24 C 3.981611 7.622102 11.115796 5.148931 6.606896 25 C 7.097802 5.188878 6.301232 4.032958 2.089256 26 C 4.705624 8.724201 12.422815 6.530656 7.789138 27 C 4.968946 8.020971 11.039596 4.835947 6.609565 28 C 6.079612 9.992398 13.521587 7.446514 8.794940 29 C 6.287206 9.382120 12.256467 6.007911 7.765322 30 C 6.759438 10.288476 13.446929 7.222900 8.785058 31 C 8.190473 11.681351 14.707514 8.451326 10.023304 32 H 2.775272 2.360162 6.080154 3.304473 4.075730 33 H 3.334468 3.904190 7.419196 2.568670 2.075251 34 H 3.346077 2.317269 6.386451 3.352839 2.059632 35 H 4.387985 4.966372 6.945093 2.534461 5.202465 36 H 4.787582 3.924776 5.467771 3.116393 5.151485 37 H 3.827553 4.629174 7.092704 3.850286 5.928582 38 H 5.212896 4.584289 6.350684 0.972467 2.488857 39 H 6.458469 4.491685 4.493316 2.328615 3.847610 40 H 6.949004 2.570441 2.608380 5.836211 5.085391 41 H 8.352870 5.191096 2.597628 4.752813 5.391892 42 H 5.822967 3.153017 5.825053 4.845594 2.128033 43 H 2.452440 6.815680 11.105720 6.150782 6.683439 44 H 8.043846 6.190929 6.756435 4.633707 3.130110 45 H 4.439281 8.714745 12.667118 7.041131 8.081570 46 H 4.898215 7.387485 10.111416 3.882286 5.891786 47 H 6.780239 10.858764 14.518133 8.493290 9.731396 48 H 7.108256 9.845618 12.366885 6.148409 8.026478 6 7 8 9 10 6 N 0.000000 7 N 5.130299 0.000000 8 N 6.980042 2.254789 0.000000 9 N 7.612556 10.698090 12.768099 0.000000 10 C 3.203411 2.980921 4.424077 10.334352 0.000000 11 C 2.491434 4.471340 5.864658 10.046184 1.558374 12 C 3.551153 2.430202 3.603351 10.353398 1.548997 13 C 4.652187 3.361863 4.203305 11.780297 1.536037 14 C 3.034526 5.407032 6.926101 10.127925 2.553819 15 C 1.297429 4.929541 6.487643 8.869567 2.546990 16 C 5.509477 4.205449 4.389648 12.885866 2.574302 17 C 5.475763 3.644272 4.509860 12.167621 2.548415 18 C 1.379286 6.027085 7.802573 6.864833 4.411211 19 C 6.842354 5.099639 4.860053 14.184246 3.864217 20 C 6.815275 4.634681 4.967825 13.523848 3.842662 21 C 6.049141 2.199936 1.323611 12.300996 3.533927 22 C 2.314162 6.502313 7.985039 7.766146 4.791671 23 C 7.380648 5.253395 5.111323 14.449683 4.328429 24 C 2.458217 6.738747 8.669670 5.389339 5.516003 25 C 6.440706 1.321883 1.355364 11.802894 4.085029 26 C 3.736031 7.974299 9.821169 4.831788 6.818828 27 C 2.841336 6.461941 8.566375 4.832337 5.546927 28 C 4.873840 8.821032 10.747630 3.509330 7.912094 29 C 4.223935 7.475711 9.609864 3.509783 6.841106 30 C 5.069638 8.599664 10.652169 2.595178 7.922605 31 C 6.470778 9.730656 11.798803 1.159995 9.244091 32 H 3.327949 4.961057 5.978747 10.940137 2.140765 33 H 2.963753 2.720383 4.198922 9.368214 2.164692 34 H 3.990901 3.305023 3.917091 10.997650 2.197735 35 H 2.808391 5.334567 7.110489 9.347166 2.829943 36 H 4.068589 5.512337 6.830476 11.091632 2.771301 37 H 3.275012 6.411618 7.883654 10.194401 3.500353 38 H 3.769398 1.992601 4.082461 9.652721 1.934929 39 H 5.246965 3.539878 4.826314 11.463888 2.713422 40 H 7.577868 5.922487 5.387748 15.027275 4.725764 41 H 7.554755 5.218142 5.569248 13.929838 4.711396 42 H 6.375084 3.227744 2.152828 12.897041 3.924986 43 H 3.356721 7.350433 8.732434 7.730768 5.807825 44 H 7.161922 2.101101 2.150392 12.001566 4.923954 45 H 4.091017 8.430863 10.131167 5.633759 7.126038 46 H 2.472429 5.646913 7.817804 5.649993 4.744291 47 H 5.836503 9.802043 11.669193 3.492066 8.899971 48 H 4.856350 7.560265 9.748662 3.492507 7.154111 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526747 2.528204 0.000000 14 C 1.532141 3.910894 3.075524 0.000000 15 C 1.507526 2.900591 3.870922 2.495300 0.000000 16 C 3.166958 3.088393 1.393893 3.837928 4.492075 17 C 3.567084 3.638460 1.394848 3.628325 4.912654 18 C 3.672788 4.411631 5.890167 4.293271 2.217672 19 C 4.447783 4.387817 2.448943 4.860997 5.831820 20 C 4.744653 4.798000 2.438514 4.689445 6.168605 21 C 4.829775 2.528394 3.456406 6.032855 5.414054 22 C 3.915460 4.551103 6.181999 4.770540 2.436317 23 C 5.075511 5.073308 2.792491 5.193673 6.529375 24 C 4.941022 5.523486 7.021088 5.352726 3.585955 25 C 5.612395 3.475155 4.082746 6.531268 6.171758 26 C 6.160057 6.702964 8.326555 6.588504 4.722508 27 C 5.225894 5.710236 7.008923 5.442165 4.126461 28 C 7.353933 7.816613 9.424307 7.674068 5.972489 29 C 6.587279 6.980605 8.277406 6.710047 5.511155 30 C 7.538318 7.938287 9.403761 7.727703 6.302814 31 C 8.919024 9.261920 10.705496 9.041702 7.719918 32 H 1.093368 2.820439 2.635104 2.149376 2.110274 33 H 2.842351 1.091645 3.462448 4.184181 2.624551 34 H 2.746431 1.088995 2.863233 4.224681 3.072414 35 H 2.167554 4.191490 3.541530 1.090542 2.755610 36 H 2.171109 4.245527 2.704379 1.092563 3.447506 37 H 2.163676 4.706015 4.018086 1.092474 2.726291 38 H 3.224477 2.424248 2.713651 3.780723 3.754845 39 H 3.754697 3.880214 2.130412 3.633874 4.938893 40 H 5.160677 5.067998 3.424296 5.641542 6.474511 41 H 5.625720 5.705997 3.422494 5.392224 7.024281 42 H 4.987971 2.864163 3.752806 6.272087 5.569144 43 H 4.950313 5.421715 7.181564 5.813789 3.495954 44 H 6.467524 4.458264 4.880722 7.254565 7.021149 45 H 6.338569 6.920648 8.607348 6.861702 4.845968 46 H 4.582917 5.063087 6.147846 4.727699 3.726456 47 H 8.289254 8.742329 10.415581 8.629939 6.866062 48 H 7.054448 7.380138 8.513208 7.064601 6.144347 16 17 18 19 20 16 C 0.000000 17 C 2.370040 0.000000 18 C 6.630574 6.796719 0.000000 19 C 1.383866 2.783046 7.992317 0.000000 20 C 2.756218 1.390718 8.135583 2.424634 0.000000 21 C 3.512286 4.146536 6.839076 4.231706 4.779625 22 C 6.655571 7.280649 1.367525 8.010996 8.550832 23 C 2.364911 2.384075 8.635290 1.385967 1.384972 24 C 7.900571 7.769797 1.475712 9.254088 9.142637 25 C 4.684465 4.172272 7.311658 5.295920 4.835129 26 C 9.124130 9.134328 2.510018 10.489406 10.501575 27 C 8.073771 7.529238 2.484028 9.380232 8.907357 28 C 10.313424 10.123091 3.780480 11.671391 11.503200 29 C 9.392560 8.694775 3.763653 10.680801 10.061241 30 C 10.435026 9.928213 4.269690 11.759742 11.305444 31 C 11.782761 11.147591 5.704850 13.092460 12.514356 32 H 2.751612 3.851149 4.310072 3.981724 4.821376 33 H 4.138241 4.472313 3.619760 5.461277 5.724277 34 H 2.923681 4.160072 4.698857 4.202637 5.157652 35 H 4.564347 3.834107 4.110072 5.586227 4.990226 36 H 3.375649 3.006530 5.356522 4.162623 3.855317 37 H 4.557286 4.631812 4.321656 5.525752 5.585552 38 H 3.997462 2.872340 4.913091 5.045455 4.186699 39 H 3.350802 1.082976 6.587390 3.865986 2.145375 40 H 2.151581 3.865431 8.647436 1.082440 3.409956 41 H 3.839261 2.163305 8.902050 3.399868 1.083115 42 H 3.413530 4.633186 7.090606 4.060043 5.146663 43 H 7.572859 8.317716 2.212361 8.918023 9.575062 44 H 5.568935 4.711302 8.037571 6.063926 5.265356 45 H 9.262035 9.535400 2.740326 10.627925 10.875493 46 H 7.296836 6.558446 2.673270 8.561130 7.928206 47 H 11.252775 11.158092 4.654792 12.618398 12.535919 48 H 9.717903 8.765498 4.630823 10.952293 10.099648 21 22 23 24 25 21 C 0.000000 22 C 6.887870 0.000000 23 C 4.793410 8.844296 0.000000 24 C 7.843042 2.537892 9.783425 0.000000 25 C 2.091290 7.716066 5.337608 8.015763 0.000000 26 C 8.968684 3.031554 11.090659 1.400534 9.218969 27 C 7.911995 3.763496 9.721632 1.400282 7.722912 28 C 9.999158 4.411649 12.189209 2.421701 10.037995 29 C 9.059788 4.946485 10.951983 2.422021 8.678174 30 C 10.041143 5.207929 12.127727 2.794162 9.793723 31 C 11.273149 6.619133 13.399424 4.229345 10.874316 32 H 4.832734 4.221099 4.846612 5.693978 5.970467 33 H 3.238944 3.841578 6.110539 4.617510 3.884539 34 H 2.644525 4.519289 5.146411 5.957430 4.136240 35 H 6.343438 4.880632 5.735276 4.918593 6.513560 36 H 6.019888 5.791774 4.337521 6.413345 6.495721 37 H 6.910564 4.657015 5.955665 5.393428 7.551916 38 H 3.704656 5.656245 5.087346 5.588759 3.184478 39 H 4.595827 7.261602 3.369154 7.389789 4.182807 40 H 4.722244 8.516212 2.161390 9.973725 6.026515 41 H 5.584030 9.420636 2.144255 9.811985 5.308906 42 H 1.080325 6.935639 4.875525 8.213687 3.150649 43 H 7.626887 1.079885 9.814547 2.942677 8.520649 44 H 3.135549 8.553145 5.900928 8.605818 1.080411 45 H 9.184321 2.744542 11.344312 2.162203 9.659376 46 H 7.222250 4.025533 8.807363 2.146585 6.914018 47 H 10.899274 5.074793 13.184725 3.404352 11.000516 48 H 9.327200 5.884780 11.093241 3.404991 8.707657 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385928 2.426258 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454139 1.435183 32 H 6.803834 6.149349 8.073744 7.527818 8.391050 33 H 5.757594 4.828483 6.832260 6.067080 6.965637 34 H 7.023560 6.362739 8.230845 7.672832 8.517539 35 H 6.212426 4.762276 7.163788 5.942847 7.048828 36 H 7.669841 6.423053 8.738907 7.661737 8.736542 37 H 6.492508 5.654609 7.606945 6.901238 7.786376 38 H 6.948220 5.177939 7.789912 6.254297 7.489541 39 H 8.782826 6.971214 9.663836 8.044086 9.336610 40 H 11.151027 10.207438 12.381744 11.535264 12.558793 41 H 11.193730 9.449264 12.122595 10.524525 11.819428 42 H 9.270995 8.448644 10.383654 9.654049 10.558334 43 H 2.929445 4.299348 4.257877 5.300045 5.282881 44 H 9.812780 8.162429 10.524526 8.998590 10.153385 45 H 1.084260 3.402124 2.131745 3.872910 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156860 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280029 3.311362 0.000000 34 H 9.881848 2.593474 1.778241 0.000000 35 H 8.298170 3.058453 4.283882 4.731158 0.000000 36 H 10.024241 2.492571 4.743949 4.530546 1.775879 37 H 9.105268 2.474347 4.898136 4.856640 1.774418 38 H 8.656560 4.034876 2.572725 3.479120 3.481587 39 H 10.487017 4.307089 4.508505 4.617220 3.520248 40 H 13.918224 4.511747 6.141407 4.678045 6.461719 41 H 12.964782 5.797388 6.571414 6.157455 5.546206 42 H 11.838577 4.756467 3.632031 2.540596 6.742337 43 H 6.622793 5.156422 4.671926 5.293530 5.938735 44 H 11.138809 6.907505 4.774812 5.187907 7.120414 45 H 4.583626 6.828203 6.012183 7.076396 6.644709 46 H 4.597343 5.589865 4.283555 5.827808 3.960690 47 H 2.675814 8.947577 7.746787 9.088834 8.163870 48 H 2.675812 8.059993 6.517879 8.175919 6.188140 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980123 4.815741 0.000000 39 H 3.152716 4.691600 2.393507 0.000000 40 H 4.970398 6.179280 6.022934 4.948349 0.000000 41 H 4.520338 6.286961 4.733633 2.493934 4.298068 42 H 6.245952 7.042940 4.522040 5.253966 4.318956 43 H 6.830351 5.623626 6.644729 8.319427 9.355965 44 H 7.183446 8.308051 3.708320 4.557387 6.825447 45 H 7.949754 6.655195 7.500126 9.294540 11.201778 46 H 5.631575 5.100164 4.219421 5.944367 9.440643 47 H 9.706834 8.492908 8.836158 10.724669 13.291491 48 H 7.932151 7.348937 6.309733 8.009354 11.864042 41 42 43 44 45 41 H 0.000000 42 H 6.041792 0.000000 43 H 10.463838 7.606691 0.000000 44 H 5.539480 4.166573 9.360713 0.000000 45 H 11.637244 9.364733 2.295224 10.334915 0.000000 46 H 8.426140 7.828149 4.765998 7.323455 4.294927 47 H 13.175611 11.237169 4.714634 11.497304 2.454823 48 H 10.460092 10.015029 6.315980 8.904868 4.956939 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833780 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9232511016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8811344137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2097 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2699 1515. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000678 -0.000003431 -0.000002123 2 9 0.000000445 -0.000002258 -0.000000417 3 9 -0.000000240 0.000001989 0.000000507 4 8 -0.000000048 0.000001436 0.000000770 5 7 0.000000646 -0.000000825 0.000003383 6 7 0.000000091 -0.000000219 -0.000001857 7 7 -0.000000292 0.000000734 0.000004575 8 7 0.000000371 -0.000000291 0.000005913 9 7 -0.000000215 0.000001962 -0.000000574 10 6 -0.000000054 0.000000284 -0.000000077 11 6 -0.000000021 -0.000000464 -0.000001819 12 6 0.000000245 -0.000001284 0.000001786 13 6 -0.000000085 0.000000554 0.000000456 14 6 -0.000000270 0.000001291 -0.000002952 15 6 0.000000124 -0.000001291 -0.000001956 16 6 -0.000000104 -0.000000615 -0.000000252 17 6 -0.000000377 0.000002294 0.000000607 18 6 0.000000268 -0.000001687 -0.000001855 19 6 0.000000265 -0.000000165 0.000000203 20 6 -0.000000508 0.000002906 0.000000676 21 6 0.000000151 -0.000002007 0.000003973 22 6 0.000000409 -0.000003189 -0.000002177 23 6 -0.000000478 0.000001592 0.000000276 24 6 0.000000053 -0.000000699 -0.000001545 25 6 -0.000000064 0.000000493 0.000004996 26 6 0.000000150 -0.000001909 -0.000001906 27 6 -0.000000192 0.000000830 -0.000000641 28 6 0.000000401 -0.000001045 -0.000001726 29 6 -0.000000475 0.000001736 -0.000000822 30 6 -0.000000203 0.000000510 -0.000000833 31 6 -0.000000233 0.000001357 -0.000000891 32 1 0.000000101 -0.000001321 -0.000002235 33 1 0.000000266 -0.000001513 0.000001629 34 1 0.000000540 -0.000002572 0.000001094 35 1 -0.000000409 0.000002176 -0.000002797 36 1 -0.000000352 0.000001768 -0.000003032 37 1 -0.000000215 0.000000708 -0.000004407 38 1 -0.000000322 0.000001752 0.000001899 39 1 -0.000000675 0.000003342 0.000000771 40 1 0.000000147 -0.000001152 -0.000000213 41 1 -0.000000694 0.000004207 0.000000931 42 1 0.000000676 -0.000002953 0.000003748 43 1 0.000000677 -0.000004373 -0.000002314 44 1 -0.000000132 0.000001681 0.000006571 45 1 0.000000491 -0.000003070 -0.000002725 46 1 -0.000000307 0.000001666 -0.000000462 47 1 0.000000268 -0.000001847 -0.000002182 48 1 -0.000000498 0.000002911 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006571 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000091 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -2.45D-10 DEPred=-3.84D-11 R= 6.37D+00 Trust test= 6.37D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.19137539D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987525D-03 Quartic linear search produced a step of -0.03978. Iteration 1 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64663 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20546 -0.00000 -0.00000 0.00000 -0.00000 2.20546 A48 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11085 A59 2.25128 -0.00000 -0.00000 0.00000 0.00000 2.25128 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 0.00000 0.00000 3.12250 D5 -2.84318 -0.00000 -0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 -0.00000 -0.00000 -0.00000 -0.00000 -0.75743 D7 1.35575 0.00000 -0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02794 D11 1.05841 0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 -0.00000 -0.00000 -0.00000 1.97338 D14 -2.22345 -0.00000 -0.00000 -0.00000 -0.00001 -2.22345 D15 -0.16032 -0.00000 -0.00000 -0.00001 -0.00001 -0.16033 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11910 0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 -0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 -0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22534 0.00000 0.00000 -0.00000 -0.00000 1.22534 D36 1.17484 -0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93666 -0.00000 0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 0.00000 0.00000 -0.00000 -0.00000 -0.89101 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06358 -0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99929 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16519 0.00000 0.00000 0.00001 0.00001 2.16520 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.92997 0.00000 0.00000 0.00000 0.00000 1.92998 D64 -1.22229 0.00000 0.00000 -0.00000 -0.00000 -1.22229 D65 -2.17098 0.00000 0.00000 0.00000 0.00000 -2.17098 D66 0.95994 -0.00000 0.00000 -0.00000 -0.00000 0.95994 D67 -0.10477 0.00000 0.00000 0.00000 0.00000 -0.10477 D68 3.02615 0.00000 0.00000 -0.00000 -0.00000 3.02614 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12335 0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92638 0.00000 0.00000 -0.00001 -0.00001 -2.92638 D90 0.21684 0.00000 0.00000 -0.00001 -0.00001 0.21684 D91 0.22988 0.00000 0.00000 -0.00001 -0.00001 0.22987 D92 -2.91009 0.00000 0.00000 -0.00001 -0.00001 -2.91009 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11920 0.00000 0.00000 0.00000 0.00000 -3.11920 D105 3.13283 0.00000 -0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 -0.00000 0.00000 0.00000 -0.00620 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 0.00000 -0.00000 3.12349 D112 -0.01140 -0.00000 -0.00000 0.00000 0.00000 -0.01140 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.126820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701234 2.596199 2 9 0 -3.549692 -0.999996 1.766474 3 9 0 -6.991843 -0.956907 -1.399056 4 8 0 -0.814831 0.236560 -1.265589 5 7 0 -2.119271 2.019135 0.700727 6 7 0 1.555794 -1.052657 0.249852 7 7 0 -1.848992 2.725787 -0.421529 8 7 0 -3.658859 3.572142 0.623526 9 7 0 8.633225 0.990158 -1.670534 10 6 0 -1.514164 -0.222337 -0.134550 11 6 0 -0.878703 -1.580813 0.288843 12 6 0 -1.367258 0.817530 1.004084 13 6 0 -2.998764 -0.433020 -0.467696 14 6 0 -0.818946 -2.561821 -0.886532 15 6 0 0.489520 -1.408345 0.897824 16 6 0 -3.943044 -0.806183 0.487303 17 6 0 -3.470910 -0.247407 -1.767014 18 6 0 2.659052 -0.984235 1.074819 19 6 0 -5.286131 -0.988516 0.208098 20 6 0 -4.810061 -0.419724 -2.100296 21 6 0 -3.203884 2.529748 1.300548 22 6 0 2.417617 -1.300321 2.383223 23 6 0 -5.695382 -0.787376 -1.100703 24 6 0 3.954110 -0.573983 0.498411 25 6 0 -2.799337 3.644602 -0.421932 26 6 0 5.152284 -0.726509 1.207360 27 6 0 3.990571 -0.017118 -0.785864 28 6 0 6.357725 -0.323852 0.655593 29 6 0 5.190613 0.387041 -1.349204 30 6 0 6.379808 0.236043 -0.627283 31 6 0 7.626015 0.652817 -1.204362 32 1 0 -1.530176 -1.997609 1.061706 33 1 0 -0.313118 1.081639 1.107636 34 1 0 -1.735312 0.429373 1.952651 35 1 0 -0.160345 -2.178837 -1.666820 36 1 0 -1.815107 -2.714629 -1.308442 37 1 0 -0.436373 -3.527029 -0.546666 38 1 0 -1.012762 1.183357 -1.366041 39 1 0 -2.758113 0.033489 -2.532426 40 1 0 -5.983031 -1.275055 0.985210 41 1 0 -5.163957 -0.273201 -3.113423 42 1 0 -3.613247 2.120621 2.212765 43 1 0 3.102532 -1.307146 3.218086 44 1 0 -2.866952 4.390575 -1.200546 45 1 0 5.152779 -1.174049 2.194947 46 1 0 3.064301 0.096985 -1.336219 47 1 0 7.280715 -0.446739 1.210536 48 1 0 5.210287 0.819860 -2.342924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755398 4.676627 0.000000 4 O 4.599856 4.266374 6.292667 0.000000 5 N 5.073724 3.506718 6.083409 2.957286 0.000000 6 N 2.560113 5.326247 8.705754 3.094916 4.810957 7 N 5.960605 4.643403 6.400523 2.824567 1.353465 8 N 7.159236 4.714095 5.975944 4.773192 2.188177 9 N 9.348030 12.813946 15.748254 9.486709 11.058836 10 C 3.851049 2.891716 5.669527 1.406735 2.467396 11 C 2.834481 3.107238 6.372499 2.392317 3.829920 12 C 3.663047 2.940690 6.368647 2.407097 1.449622 13 C 5.014808 2.369916 4.133590 2.419615 2.855133 14 C 3.920874 4.115181 6.398678 2.823940 5.019502 15 C 1.745042 4.151691 7.839020 3.014531 4.311874 16 C 5.234254 1.352246 3.588348 3.734389 3.369588 17 C 6.251323 3.613604 3.610506 2.745980 3.613016 18 C 2.534342 6.247171 9.962960 4.362993 5.656196 19 C 6.542596 2.333214 2.343800 4.864678 4.395185 20 C 7.400049 4.108181 2.353821 4.133922 4.586296 21 C 5.942877 3.577116 5.813196 4.189433 1.340483 22 C 1.715557 6.006609 10.146994 5.111218 5.867958 23 C 7.497712 3.587463 1.341106 4.989530 4.889808 24 C 3.981611 7.622107 11.115795 5.148929 6.606902 25 C 7.097805 5.188876 6.301250 4.032960 2.089257 26 C 4.705624 8.724207 12.422814 6.530654 7.789144 27 C 4.968946 8.020975 11.039593 4.835946 6.609573 28 C 6.079612 9.992404 13.521586 7.446513 8.794947 29 C 6.287206 9.382124 12.256464 6.007910 7.765331 30 C 6.759438 10.288481 13.446926 7.222899 8.785066 31 C 8.190473 11.681357 14.707511 8.451325 10.023313 32 H 2.775273 2.360165 6.080150 3.304471 4.075730 33 H 3.334470 3.904188 7.419200 2.568670 2.075251 34 H 3.346083 2.317268 6.386456 3.352840 2.059632 35 H 4.387983 4.966373 6.945083 2.534459 5.202466 36 H 4.787581 3.924776 5.467759 3.116393 5.151486 37 H 3.827550 4.629177 7.092693 3.850284 5.928582 38 H 5.212897 4.584288 6.350687 0.972467 2.488859 39 H 6.458467 4.491685 4.493315 2.328618 3.847622 40 H 6.949009 2.570441 2.608380 5.836212 5.085396 41 H 8.352868 5.191095 2.597629 4.752814 5.391906 42 H 5.822973 3.153009 5.825061 4.845592 2.128032 43 H 2.452439 6.815689 11.105723 6.150781 6.683448 44 H 8.043849 6.190929 6.756456 4.633711 3.130111 45 H 4.439280 8.714752 12.667117 7.041129 8.081574 46 H 4.898214 7.387489 10.111413 3.882285 5.891795 47 H 6.780239 10.858770 14.518132 8.493289 9.731402 48 H 7.108256 9.845622 12.366881 6.148409 8.026487 6 7 8 9 10 6 N 0.000000 7 N 5.130299 0.000000 8 N 6.980043 2.254789 0.000000 9 N 7.612556 10.698098 12.768112 0.000000 10 C 3.203411 2.980923 4.424078 10.334355 0.000000 11 C 2.491434 4.471341 5.864659 10.046184 1.558374 12 C 3.551155 2.430203 3.603352 10.353408 1.548998 13 C 4.652185 3.361870 4.203310 11.780298 1.536038 14 C 3.034524 5.407034 6.926101 10.127920 2.553818 15 C 1.297429 4.929541 6.487645 8.869567 2.546990 16 C 5.509478 4.205454 4.389653 12.885870 2.574302 17 C 5.475758 3.644286 4.509874 12.167619 2.548415 18 C 1.379286 6.027088 7.802579 6.864833 4.411213 19 C 6.842353 5.099647 4.860062 14.184248 3.864217 20 C 6.815270 4.634697 4.967843 13.523846 3.842662 21 C 6.049143 2.199935 1.323611 12.301009 3.533926 22 C 2.314163 6.502318 7.985048 7.766146 4.791673 23 C 7.380645 5.253408 5.111339 14.449682 4.328429 24 C 2.458217 6.738751 8.669677 5.389339 5.516005 25 C 6.440707 1.321883 1.355364 11.802904 4.085030 26 C 3.736032 7.974303 9.821176 4.831788 6.818830 27 C 2.841335 6.461948 8.566384 4.832338 5.546930 28 C 4.873840 8.821037 10.747639 3.509329 7.912096 29 C 4.223934 7.475718 9.609874 3.509784 6.841108 30 C 5.069638 8.599670 10.652179 2.595178 7.922607 31 C 6.470778 9.730663 11.798814 1.159995 9.244094 32 H 3.327950 4.961058 5.978747 10.940137 2.140765 33 H 2.963755 2.720382 4.198923 9.368225 2.164692 34 H 3.990905 3.305023 3.917091 10.997660 2.197736 35 H 2.808389 5.334568 7.110489 9.347161 2.829942 36 H 4.068588 5.512340 6.830477 11.091628 2.771301 37 H 3.275009 6.411620 7.883654 10.194394 3.500352 38 H 3.769396 1.992605 4.082463 9.652726 1.934929 39 H 5.246959 3.539895 4.826329 11.463885 2.713423 40 H 7.577869 5.922493 5.387756 15.027279 4.725764 41 H 7.554748 5.218161 5.569270 13.929832 4.711396 42 H 6.375085 3.227743 2.152829 12.897055 3.924983 43 H 3.356721 7.350439 8.732445 7.730768 5.807828 44 H 7.161921 2.101101 2.150392 12.001574 4.923956 45 H 4.091018 8.430864 10.131172 5.633758 7.126040 46 H 2.472427 5.646921 7.817813 5.649994 4.744294 47 H 5.836504 9.802047 11.669202 3.492065 8.899973 48 H 4.856349 7.560274 9.748673 3.492509 7.154113 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910894 3.075520 0.000000 15 C 1.507526 2.900592 3.870921 2.495299 0.000000 16 C 3.166958 3.088394 1.393893 3.837925 4.492076 17 C 3.567080 3.638465 1.394848 3.628315 4.912651 18 C 3.672788 4.411637 5.890168 4.293268 2.217672 19 C 4.447781 4.387820 2.448943 4.860992 5.831820 20 C 4.744648 4.798006 2.438515 4.689435 6.168602 21 C 4.829775 2.528394 3.456408 6.032853 5.414055 22 C 3.915460 4.551109 6.182001 4.770537 2.436316 23 C 5.075508 5.073313 2.792492 5.193664 6.529374 24 C 4.941022 5.523493 7.021089 5.352722 3.585955 25 C 5.612396 3.475155 4.082752 6.531269 6.171758 26 C 6.160058 6.702970 8.326556 6.588501 4.722508 27 C 5.225893 5.710244 7.008923 5.442159 4.126460 28 C 7.353933 7.816621 9.424308 7.674064 5.972489 29 C 6.587278 6.980613 8.277406 6.710041 5.511154 30 C 7.538318 7.938295 9.403762 7.727698 6.302814 31 C 8.919024 9.261929 10.705496 9.041697 7.719918 32 H 1.093368 2.820438 2.635102 2.149375 2.110275 33 H 2.842350 1.091645 3.462449 4.184180 2.624550 34 H 2.746431 1.088995 2.863235 4.224681 3.072417 35 H 2.167554 4.191490 3.541526 1.090542 2.755609 36 H 2.171109 4.245527 2.704374 1.092563 3.447505 37 H 2.163675 4.706014 4.018082 1.092474 2.726289 38 H 3.224476 2.424250 2.713651 3.780721 3.754844 39 H 3.754692 3.880220 2.130412 3.633864 4.938888 40 H 5.160676 5.068000 3.424297 5.641538 6.474513 41 H 5.625714 5.706003 3.422495 5.392211 7.024275 42 H 4.987968 2.864162 3.752805 6.272083 5.569144 43 H 4.950312 5.421723 7.181567 5.813785 3.495954 44 H 6.467526 4.458265 4.880729 7.254567 7.021149 45 H 6.338570 6.920652 8.607349 6.861700 4.845969 46 H 4.582915 5.063095 6.147845 4.727693 3.726455 47 H 8.289255 8.742336 10.415582 8.629935 6.866062 48 H 7.054447 7.380147 8.513208 7.064595 6.144346 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630577 6.796717 0.000000 19 C 1.383866 2.783045 7.992319 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512287 4.146544 6.839083 4.231711 4.779636 22 C 6.655575 7.280648 1.367525 8.011000 8.550831 23 C 2.364911 2.384075 8.635289 1.385967 1.384972 24 C 7.900574 7.769795 1.475712 9.254089 9.142634 25 C 4.684470 4.172287 7.311662 5.295929 4.835148 26 C 9.124134 9.134326 2.510019 10.489408 10.501572 27 C 8.073773 7.529235 2.484028 9.380233 8.907353 28 C 10.313428 10.123088 3.780480 11.671393 11.503197 29 C 9.392562 8.694772 3.763653 10.680801 10.061236 30 C 10.435028 9.928210 4.269690 11.759743 11.305440 31 C 11.782764 11.147588 5.704851 13.092461 12.514353 32 H 2.751612 3.851145 4.310073 3.981723 4.821372 33 H 4.138242 4.472317 3.619766 5.461279 5.724282 34 H 2.923683 4.160077 4.698864 4.202641 5.157657 35 H 4.564344 3.834097 4.110068 5.586221 4.990214 36 H 3.375645 3.006519 5.356519 4.162616 3.855304 37 H 4.557284 4.631802 4.321651 5.525747 5.585540 38 H 3.997462 2.872343 4.913092 5.045456 4.186702 39 H 3.350802 1.082976 6.587386 3.865986 2.145374 40 H 2.151581 3.865431 8.647439 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413528 4.633191 7.090613 4.060045 5.146669 43 H 7.572865 8.317717 2.212361 8.918028 9.575063 44 H 5.568941 4.711319 8.037574 6.063937 5.265378 45 H 9.262039 9.535398 2.740327 10.627927 10.875491 46 H 7.296837 6.558443 2.673269 8.561130 7.928202 47 H 11.252779 11.158090 4.654792 12.618401 12.535916 48 H 9.717904 8.765495 4.630823 10.952293 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887879 0.000000 23 C 4.793420 8.844297 0.000000 24 C 7.843051 2.537892 9.783424 0.000000 25 C 2.091291 7.716072 5.337624 8.015768 0.000000 26 C 8.968692 3.031554 11.090659 1.400534 9.218974 27 C 7.912005 3.763496 9.721630 1.400282 7.722920 28 C 9.999168 4.411649 12.189208 2.421701 10.038001 29 C 9.059799 4.946485 10.951981 2.422022 8.678181 30 C 10.041154 5.207929 12.127726 2.794162 9.793730 31 C 11.273161 6.619133 13.399422 4.229345 10.874325 32 H 4.832732 4.221099 4.846609 5.693979 5.970468 33 H 3.238945 3.841584 6.110543 4.617518 3.884539 34 H 2.644526 4.519298 5.146416 5.957438 4.136241 35 H 6.343436 4.880628 5.735267 4.918589 6.513560 36 H 6.019885 5.791771 4.337510 6.413341 6.495723 37 H 6.910562 4.657009 5.955656 5.393422 7.551917 38 H 3.704657 5.656247 5.087349 5.588760 3.184481 39 H 4.595837 7.261600 3.369154 7.389785 4.182824 40 H 4.722247 8.516217 2.161390 9.973727 6.026523 41 H 5.584044 9.420634 2.144255 9.811980 5.308929 42 H 1.080325 6.935649 4.875531 8.213696 3.150650 43 H 7.626899 1.079885 9.814550 2.942677 8.520657 44 H 3.135550 8.553149 5.900946 8.605822 1.080411 45 H 9.184328 2.744542 11.344312 2.162203 9.659379 46 H 7.222259 4.025533 8.807361 2.146585 6.914026 47 H 10.899285 5.074793 13.184724 3.404353 11.000521 48 H 9.327212 5.884781 11.093238 3.404991 8.707666 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435183 32 H 6.803835 6.149349 8.073745 7.527818 8.391051 33 H 5.757600 4.828493 6.832268 6.067090 6.965647 34 H 7.023568 6.362748 8.230854 7.672840 8.517548 35 H 6.212423 4.762270 7.163784 5.942841 7.048822 36 H 7.669838 6.423048 8.738903 7.661731 8.736537 37 H 6.492504 5.654601 7.606939 6.901230 7.786369 38 H 6.948221 5.177942 7.789914 6.254299 7.489544 39 H 8.782823 6.971210 9.663832 8.044082 9.336606 40 H 11.151031 10.207440 12.381748 11.535266 12.558795 41 H 11.193725 9.449258 12.122590 10.524519 11.819422 42 H 9.271005 8.448654 10.383666 9.654060 10.558346 43 H 2.929444 4.299349 4.257877 5.300047 5.282881 44 H 9.812783 8.162435 10.524530 8.998596 10.153390 45 H 1.084260 3.402124 2.131745 3.872911 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280039 3.311360 0.000000 34 H 9.881858 2.593473 1.778241 0.000000 35 H 8.298165 3.058454 4.283882 4.731158 0.000000 36 H 10.024236 2.492571 4.743949 4.530546 1.775879 37 H 9.105261 2.474347 4.898135 4.856639 1.774418 38 H 8.656563 4.034875 2.572727 3.479122 3.481585 39 H 10.487013 4.307085 4.508511 4.617225 3.520236 40 H 13.918227 4.511746 6.141409 4.678047 6.461715 41 H 12.964775 5.797383 6.571420 6.157460 5.546191 42 H 11.838590 4.756463 3.632031 2.540595 6.742334 43 H 6.622794 5.156423 4.671933 5.293539 5.938731 44 H 11.138815 6.907507 4.774812 5.187908 7.120416 45 H 4.583626 6.828204 6.012188 7.076403 6.644707 46 H 4.597343 5.589865 4.283565 5.827817 3.960683 47 H 2.675814 8.947578 7.746795 9.088843 8.163867 48 H 2.675812 8.059992 6.517890 8.175928 6.188133 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980122 4.815739 0.000000 39 H 3.152705 4.691590 2.393512 0.000000 40 H 4.970393 6.179276 6.022935 4.948348 0.000000 41 H 4.520323 6.286946 4.733637 2.493933 4.298068 42 H 6.245947 7.042936 4.522039 5.253971 4.318956 43 H 6.830347 5.623619 6.644733 8.319426 9.355972 44 H 7.183450 8.308053 3.708323 4.557407 6.825456 45 H 7.949752 6.655192 7.500126 9.294537 11.201782 46 H 5.631569 5.100156 4.219424 5.944363 9.440644 47 H 9.706831 8.492902 8.836160 10.724666 13.291495 48 H 7.932145 7.348929 6.309736 8.009350 11.864043 41 42 43 44 45 41 H 0.000000 42 H 6.041801 0.000000 43 H 10.463837 7.606704 0.000000 44 H 5.539507 4.166574 9.360720 0.000000 45 H 11.637240 9.364742 2.295222 10.334916 0.000000 46 H 8.426133 7.828158 4.765999 7.323462 4.294927 47 H 13.175606 11.237180 4.714634 11.497307 2.454823 48 H 10.460085 10.015040 6.315981 8.904876 4.956939 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9226262016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8805095339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3594 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2270. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2610 2156. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000565 -0.000003516 -0.000002314 2 9 0.000000408 -0.000002299 -0.000000362 3 9 -0.000000342 0.000002070 0.000000496 4 8 -0.000000301 0.000001747 0.000000639 5 7 0.000000148 -0.000000942 0.000003243 6 7 0.000000136 -0.000000523 -0.000001620 7 7 0.000000052 0.000000521 0.000004030 8 7 0.000000257 -0.000000820 0.000005672 9 7 -0.000000426 0.000001963 -0.000000552 10 6 -0.000000025 0.000000126 0.000000117 11 6 -0.000000025 -0.000000362 -0.000001768 12 6 0.000000251 -0.000001343 0.000001463 13 6 -0.000000158 0.000000705 0.000000214 14 6 -0.000000251 0.000001105 -0.000003098 15 6 0.000000181 -0.000001334 -0.000001830 16 6 0.000000077 -0.000000542 -0.000000057 17 6 -0.000000370 0.000002373 0.000000642 18 6 0.000000184 -0.000001622 -0.000001815 19 6 0.000000073 -0.000000164 0.000000056 20 6 -0.000000493 0.000002914 0.000000684 21 6 0.000000448 -0.000001534 0.000004253 22 6 0.000000481 -0.000003040 -0.000002092 23 6 -0.000000293 0.000001552 0.000000376 24 6 0.000000134 -0.000000760 -0.000001552 25 6 -0.000000052 0.000000564 0.000005641 26 6 0.000000308 -0.000001907 -0.000002120 27 6 -0.000000189 0.000001040 -0.000000789 28 6 0.000000105 -0.000001101 -0.000001685 29 6 -0.000000361 0.000001595 -0.000000565 30 6 -0.000000206 0.000000625 -0.000001037 31 6 -0.000000070 0.000001344 -0.000000832 32 1 0.000000223 -0.000001365 -0.000002151 33 1 0.000000321 -0.000001497 0.000001609 34 1 0.000000473 -0.000002564 0.000001086 35 1 -0.000000447 0.000002161 -0.000002698 36 1 -0.000000357 0.000001736 -0.000003034 37 1 -0.000000213 0.000000691 -0.000004435 38 1 -0.000000282 0.000001796 0.000001894 39 1 -0.000000566 0.000003403 0.000000800 40 1 0.000000195 -0.000001166 -0.000000186 41 1 -0.000000730 0.000004252 0.000000947 42 1 0.000000582 -0.000002816 0.000003762 43 1 0.000000691 -0.000004308 -0.000002337 44 1 -0.000000153 0.000001599 0.000006573 45 1 0.000000494 -0.000003087 -0.000002636 46 1 -0.000000281 0.000001624 -0.000000460 47 1 0.000000294 -0.000001820 -0.000002157 48 1 -0.000000492 0.000002926 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000076 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 5.96D-11 DEPred=-5.13D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.43314614D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64663 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11085 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00001 0.00001 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 -0.00001 -0.00001 3.12249 D5 -2.84318 0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35575 -0.00000 0.00000 -0.00001 -0.00001 1.35575 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 0.00000 0.00000 0.00001 0.00001 -1.02793 D11 1.05841 0.00000 0.00000 0.00001 0.00001 1.05842 D12 3.12154 0.00000 0.00000 0.00001 0.00001 3.12155 D13 1.97338 0.00000 0.00000 0.00001 0.00001 1.97339 D14 -2.22345 0.00000 0.00000 0.00001 0.00001 -2.22344 D15 -0.16033 0.00000 0.00000 0.00001 0.00001 -0.16031 D16 -0.01599 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00001 -0.00001 -3.13799 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00001 0.00001 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 -0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99199 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22534 0.00000 0.00000 0.00001 0.00001 1.22535 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89101 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06358 -0.00000 0.00000 -0.00001 -0.00001 0.06357 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99929 -0.00000 0.00000 -0.00001 -0.00001 -1.99930 D52 -0.96994 -0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16520 -0.00000 0.00000 -0.00001 -0.00001 2.16519 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92998 -0.00000 0.00000 0.00000 0.00000 1.92998 D64 -1.22229 0.00000 0.00000 0.00001 0.00001 -1.22228 D65 -2.17098 0.00000 0.00000 0.00000 0.00000 -2.17097 D66 0.95994 0.00000 0.00000 0.00002 0.00002 0.95995 D67 -0.10477 0.00000 0.00000 0.00000 0.00000 -0.10477 D68 3.02614 0.00000 0.00000 0.00002 0.00002 3.02616 D69 -0.00454 -0.00000 0.00000 -0.00001 -0.00001 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00001 -0.00001 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D74 0.01625 0.00000 0.00000 0.00001 0.00001 0.01625 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92638 0.00000 0.00000 0.00006 0.00006 -2.92633 D90 0.21684 0.00000 0.00000 0.00006 0.00006 0.21689 D91 0.22987 0.00000 0.00000 0.00006 0.00006 0.22994 D92 -2.91009 0.00000 0.00000 0.00007 0.00007 -2.91003 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00001 0.00001 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 -0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D112 -0.01140 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13381 0.00000 0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.331172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763206 -1.701252 2.596195 2 9 0 -3.549671 -0.999989 1.766483 3 9 0 -6.991864 -0.956856 -1.399000 4 8 0 -0.814830 0.236518 -1.265617 5 7 0 -2.119241 2.019125 0.700691 6 7 0 1.555790 -1.052679 0.249848 7 7 0 -1.848978 2.725755 -0.421583 8 7 0 -3.658815 3.572145 0.623495 9 7 0 8.633207 0.990233 -1.670491 10 6 0 -1.514158 -0.222361 -0.134568 11 6 0 -0.878706 -1.580837 0.288836 12 6 0 -1.367232 0.817518 1.004054 13 6 0 -2.998764 -0.433030 -0.467697 14 6 0 -0.818955 -2.561855 -0.886531 15 6 0 0.489516 -1.408371 0.897818 16 6 0 -3.943036 -0.806176 0.487316 17 6 0 -3.470924 -0.247414 -1.767009 18 6 0 2.659045 -0.984248 1.074819 19 6 0 -5.286130 -0.988490 0.208130 20 6 0 -4.810082 -0.419711 -2.100272 21 6 0 -3.203836 2.529758 1.300525 22 6 0 2.417606 -1.300328 2.383224 23 6 0 -5.695395 -0.787346 -1.100666 24 6 0 3.954101 -0.573982 0.498417 25 6 0 -2.799315 3.644577 -0.421983 26 6 0 5.152280 -0.726558 1.207346 27 6 0 3.990553 -0.017052 -0.785829 28 6 0 6.357719 -0.323882 0.655588 29 6 0 5.190593 0.387125 -1.349161 30 6 0 6.379795 0.236080 -0.627258 31 6 0 7.625999 0.652873 -1.204328 32 1 0 -1.530182 -1.997622 1.061702 33 1 0 -0.313089 1.081619 1.107591 34 1 0 -1.735280 0.429374 1.952629 35 1 0 -0.160347 -2.178884 -1.666820 36 1 0 -1.815115 -2.714657 -1.308443 37 1 0 -0.436391 -3.527064 -0.546656 38 1 0 -1.012759 1.183314 -1.366081 39 1 0 -2.758133 0.033470 -2.532431 40 1 0 -5.983024 -1.275016 0.985252 41 1 0 -5.163990 -0.273184 -3.113394 42 1 0 -3.613185 2.120651 2.212757 43 1 0 3.102519 -1.307139 3.218090 44 1 0 -2.866939 4.390538 -1.200608 45 1 0 5.152781 -1.174152 2.194908 46 1 0 3.064279 0.097087 -1.336169 47 1 0 7.280715 -0.446807 1.210514 48 1 0 5.210262 0.819996 -2.342858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447595 0.000000 3 F 8.755388 4.676627 0.000000 4 O 4.599863 4.266373 6.292668 0.000000 5 N 5.073720 3.506721 6.083389 2.957286 0.000000 6 N 2.560113 5.326227 8.705761 3.094916 4.810935 7 N 5.960611 4.643399 6.400488 2.824563 1.353465 8 N 7.159227 4.714100 5.975913 4.773196 2.188177 9 N 9.348028 12.813910 15.748260 9.486697 11.058764 10 C 3.851048 2.891714 5.669526 1.406735 2.467395 11 C 2.834481 3.107230 6.372506 2.392318 3.829919 12 C 3.663043 2.940691 6.368638 2.407097 1.449622 13 C 5.014802 2.369915 4.133590 2.419616 2.855128 14 C 3.920873 4.115182 6.398707 2.823936 5.019502 15 C 1.745041 4.151673 7.839023 3.014537 4.311868 16 C 5.234238 1.352245 3.588348 3.734389 3.369583 17 C 6.251323 3.613604 3.610506 2.745982 3.613002 18 C 2.534341 6.247143 9.962960 4.362994 5.656167 19 C 6.542580 2.333214 2.343799 4.864679 4.395174 20 C 7.400046 4.108181 2.353821 4.133924 4.586277 21 C 5.942863 3.577126 5.813180 4.189438 1.340483 22 C 1.715557 6.006577 10.146986 5.111221 5.867935 23 C 7.497702 3.587464 1.341106 4.989532 4.889790 24 C 3.981610 7.622077 11.115796 5.148925 6.606860 25 C 7.097805 5.188874 6.301207 4.032960 2.089257 26 C 4.705625 8.724182 12.422814 6.530656 7.789127 27 C 4.968942 8.020938 11.039596 4.835928 6.609489 28 C 6.079612 9.992376 13.521588 7.446512 8.794917 29 C 6.287202 9.382086 12.256468 6.007892 7.765242 30 C 6.759436 10.288447 13.446930 7.222889 8.785004 31 C 8.190471 11.681322 14.707516 8.451314 10.023245 32 H 2.775272 2.360153 6.080149 3.304471 4.075730 33 H 3.334475 3.904189 7.419192 2.568668 2.075252 34 H 3.346068 2.317270 6.386448 3.352839 2.059632 35 H 4.387981 4.966375 6.945120 2.534458 5.202466 36 H 4.787581 3.924786 5.467796 3.116383 5.151486 37 H 3.827549 4.629172 7.092721 3.850282 5.928581 38 H 5.212907 4.584287 6.350677 0.972467 2.488861 39 H 6.458474 4.491685 4.493315 2.328620 3.847608 40 H 6.948988 2.570442 2.608379 5.836213 5.085387 41 H 8.352870 5.191095 2.597629 4.752817 5.391885 42 H 5.822951 3.153028 5.825059 4.845599 2.128032 43 H 2.452440 6.815653 11.105709 6.150783 6.683420 44 H 8.043853 6.190923 6.756403 4.633709 3.130110 45 H 4.439283 8.714731 12.667114 7.041137 8.081584 46 H 4.898209 7.387446 10.111417 3.882255 5.891681 47 H 6.780241 10.858746 14.518134 8.493292 9.731388 48 H 7.108252 9.845580 12.366888 6.148384 8.026376 6 7 8 9 10 6 N 0.000000 7 N 5.130286 0.000000 8 N 6.980023 2.254789 0.000000 9 N 7.612557 10.698038 12.768025 0.000000 10 C 3.203403 2.980918 4.424080 10.334335 0.000000 11 C 2.491434 4.471338 5.864659 10.046187 1.558374 12 C 3.551130 2.430203 3.603352 10.353348 1.548998 13 C 4.652183 3.361854 4.203307 11.780287 1.536037 14 C 3.034532 5.407028 6.926106 10.127946 2.553819 15 C 1.297429 4.929541 6.487638 8.869567 2.546989 16 C 5.509469 4.205439 4.389649 12.885850 2.574302 17 C 5.475766 3.644258 4.509860 12.167624 2.548416 18 C 1.379286 6.027073 7.802548 6.864832 4.411203 19 C 6.842349 5.099625 4.860048 14.184235 3.864216 20 C 6.815280 4.634662 4.967819 13.523856 3.842662 21 C 6.049118 2.199935 1.323611 12.300922 3.533930 22 C 2.314163 6.502310 7.985020 7.766143 4.791666 23 C 7.380649 5.253376 5.111316 14.449683 4.328429 24 C 2.458217 6.738723 8.669631 5.389339 5.515992 25 C 6.440693 1.321883 1.355364 11.802834 4.085027 26 C 3.736027 7.974302 9.821157 4.831788 6.818823 27 C 2.841341 6.461872 8.566293 4.832338 5.546904 28 C 4.873837 8.821024 10.747605 3.509329 7.912086 29 C 4.223939 7.475637 9.609774 3.509784 6.841082 30 C 5.069638 8.599621 10.652108 2.595178 7.922588 31 C 6.470779 9.730608 11.798734 1.159995 9.244074 32 H 3.327950 4.961055 5.978747 10.940139 2.140765 33 H 2.963724 2.720388 4.198923 9.368154 2.164691 34 H 3.990876 3.305023 3.917090 10.997595 2.197736 35 H 2.808395 5.334564 7.110496 9.347187 2.829944 36 H 4.068593 5.512328 6.830483 11.091652 2.771300 37 H 3.275025 6.411614 7.883657 10.194439 3.500352 38 H 3.769395 1.992602 4.082467 9.652700 1.934928 39 H 5.246974 3.539865 4.826315 11.463899 2.713424 40 H 7.577861 5.922474 5.387743 15.027260 4.725764 41 H 7.554764 5.218121 5.569240 13.929854 4.711397 42 H 6.375056 3.227743 2.152829 12.896960 3.924990 43 H 3.356721 7.350427 8.732409 7.730761 5.807819 44 H 7.161911 2.101101 2.150392 12.001509 4.923951 45 H 4.091009 8.430891 10.131184 5.633759 7.126040 46 H 2.472438 5.646809 7.817692 5.649995 4.744258 47 H 5.836499 9.802050 11.669185 3.492064 8.899967 48 H 4.856356 7.560164 9.748544 3.492509 7.154081 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526746 2.528204 0.000000 14 C 1.532140 3.910893 3.075530 0.000000 15 C 1.507526 2.900584 3.870920 2.495300 0.000000 16 C 3.166956 3.088392 1.393893 3.837936 4.492068 17 C 3.567086 3.638459 1.394848 3.628335 4.912658 18 C 3.672788 4.411607 5.890161 4.293276 2.217671 19 C 4.447783 4.387815 2.448943 4.861010 5.831814 20 C 4.744657 4.797998 2.438514 4.689462 6.168609 21 C 4.829776 2.528393 3.456411 6.032860 5.414045 22 C 3.915460 4.551086 6.181992 4.770543 2.436316 23 C 5.075514 5.073306 2.792492 5.193689 6.529375 24 C 4.941023 5.523453 7.021081 5.352736 3.585955 25 C 5.612393 3.475155 4.082738 6.531266 6.171756 26 C 6.160053 6.702951 8.326551 6.588497 4.722505 27 C 5.225899 5.710171 7.008909 5.442199 4.126463 28 C 7.353931 7.816591 9.424302 7.674067 5.972487 29 C 6.587284 6.980540 8.277391 6.710080 5.511157 30 C 7.538319 7.938241 9.403751 7.727720 6.302814 31 C 8.919026 9.261872 10.705485 9.041721 7.719918 32 H 1.093368 2.820442 2.635098 2.149376 2.110274 33 H 2.842350 1.091645 3.462448 4.184176 2.624544 34 H 2.746429 1.088995 2.863234 4.224681 3.072401 35 H 2.167554 4.191487 3.541541 1.090542 2.755609 36 H 2.171108 4.245528 2.704386 1.092563 3.447506 37 H 2.163675 4.706013 4.018089 1.092474 2.726292 38 H 3.224477 2.424252 2.713647 3.780717 3.754850 39 H 3.754701 3.880214 2.130412 3.633884 4.938900 40 H 5.160677 5.067996 3.424297 5.641555 6.474504 41 H 5.625725 5.705994 3.422494 5.392241 7.024287 42 H 4.987971 2.864161 3.752816 6.272095 5.569131 43 H 4.950312 5.421697 7.181556 5.813792 3.495954 44 H 6.467521 4.458265 4.880712 7.254561 7.021149 45 H 6.338560 6.920654 8.607346 6.861677 4.845961 46 H 4.582925 5.062999 6.147826 4.727754 3.726461 47 H 8.289250 8.742319 10.415578 8.629929 6.866059 48 H 7.054455 7.380058 8.513190 7.064648 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630561 6.796721 0.000000 19 C 1.383865 2.783045 7.992307 0.000000 20 C 2.756217 1.390718 8.135586 2.424634 0.000000 21 C 3.512290 4.146539 6.839046 4.231707 4.779625 22 C 6.655556 7.280649 1.367525 8.010982 8.550831 23 C 2.364911 2.384075 8.635287 1.385967 1.384972 24 C 7.900558 7.769800 1.475712 9.254077 9.142641 25 C 4.684456 4.172259 7.311643 5.295905 4.835109 26 C 9.124120 9.134332 2.510018 10.489397 10.501579 27 C 8.073751 7.529237 2.484027 9.380218 8.907361 28 C 10.313413 10.123094 3.780480 11.671381 11.503206 29 C 9.392540 8.694775 3.763652 10.680787 10.061246 30 C 10.435009 9.928215 4.269689 11.759730 11.305449 31 C 11.782745 11.147593 5.704850 13.092448 12.514363 32 H 2.751605 3.851144 4.310073 3.981718 4.821372 33 H 4.138240 4.472312 3.619732 5.461275 5.724275 34 H 2.923682 4.160073 4.698826 4.202636 5.157651 35 H 4.564358 3.834127 4.110074 5.586244 4.990251 36 H 3.375663 3.006539 5.356525 4.162642 3.855334 37 H 4.557290 4.631820 4.321668 5.525760 5.585566 38 H 3.997459 2.872334 4.913090 5.045451 4.186692 39 H 3.350802 1.082976 6.587398 3.865986 2.145374 40 H 2.151581 3.865431 8.647423 1.082440 3.409955 41 H 3.839261 2.163305 8.902056 3.399868 1.083115 42 H 3.413542 4.633196 7.090568 4.060054 5.146671 43 H 7.572842 8.317714 2.212361 8.918006 9.575059 44 H 5.568924 4.711285 8.037561 6.063907 5.265330 45 H 9.262028 9.535403 2.740325 10.627917 10.875495 46 H 7.296811 6.558443 2.673268 8.561114 7.928209 47 H 11.252767 11.158097 4.654792 12.618391 12.535925 48 H 9.717880 8.765497 4.630823 10.952278 10.099654 21 22 23 24 25 21 C 0.000000 22 C 6.887845 0.000000 23 C 4.793409 8.844289 0.000000 24 C 7.842999 2.537891 9.783423 0.000000 25 C 2.091290 7.716058 5.337587 8.015735 0.000000 26 C 8.968665 3.031558 11.090658 1.400534 9.218970 27 C 7.911912 3.763490 9.721629 1.400282 7.722838 28 C 9.999127 4.411651 12.189208 2.421701 10.037983 29 C 9.059700 4.946479 10.951981 2.422021 8.678093 30 C 10.041080 5.207926 12.127726 2.794161 9.793674 31 C 11.273080 6.619130 13.399423 4.229345 10.874260 32 H 4.832735 4.221099 4.846607 5.693980 5.970464 33 H 3.238943 3.841563 6.110536 4.617468 3.884543 34 H 2.644525 4.519264 5.146410 5.957391 4.136241 35 H 6.343443 4.880631 5.735300 4.918602 6.513561 36 H 6.019896 5.791776 4.337542 6.413352 6.495716 37 H 6.910566 4.657022 5.955679 5.393449 7.551914 38 H 3.704662 5.656251 5.087340 5.588751 3.184481 39 H 4.595831 7.261609 3.369154 7.389798 4.182796 40 H 4.722244 8.516194 2.161390 9.973711 6.026501 41 H 5.584028 9.420639 2.144255 9.811994 5.308882 42 H 1.080325 6.935603 4.875533 8.213636 3.150649 43 H 7.626857 1.079885 9.814537 2.942674 8.520638 44 H 3.135550 8.553141 5.900902 8.605796 1.080411 45 H 9.184330 2.744551 11.344309 2.162202 9.659405 46 H 7.222141 4.025524 8.807360 2.146584 6.913911 47 H 10.899259 5.074798 13.184724 3.404353 11.000521 48 H 9.327088 5.884773 11.093239 3.404991 8.707545 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803832 6.149354 8.073743 7.527822 8.391052 33 H 5.757579 4.828401 6.832234 6.066998 6.965582 34 H 7.023540 6.362673 8.230817 7.672765 8.517489 35 H 6.212414 4.762314 7.163784 5.942884 7.048843 36 H 7.669833 6.423082 8.738904 7.661766 8.736556 37 H 6.492504 5.654664 7.606951 6.901293 7.786407 38 H 6.948226 5.177905 7.789912 6.254261 7.489523 39 H 8.782836 6.971222 9.663846 8.044094 9.336619 40 H 11.151015 10.207421 12.381732 11.535247 12.558777 41 H 11.193738 9.449276 12.122606 10.524539 11.819441 42 H 9.270967 8.448558 10.383614 9.653957 10.558264 43 H 2.929452 4.299337 4.257880 5.300035 5.282875 44 H 9.812787 8.162358 10.524521 8.998511 10.153341 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279971 3.311367 0.000000 34 H 9.881795 2.593478 1.778241 0.000000 35 H 8.298189 3.058453 4.283873 4.731155 0.000000 36 H 10.024258 2.492572 4.743946 4.530552 1.775879 37 H 9.105303 2.474346 4.898132 4.856639 1.774418 38 H 8.656540 4.034875 2.572729 3.479123 3.481584 39 H 10.487026 4.307086 4.508505 4.617221 3.520267 40 H 13.918209 4.511741 6.141405 4.678044 6.461736 41 H 12.964796 5.797385 6.571411 6.157453 5.546234 42 H 11.838501 4.756469 3.632026 2.540593 6.742344 43 H 6.622787 5.156423 4.671910 5.293502 5.938735 44 H 11.138757 6.907500 4.774817 5.187907 7.120414 45 H 4.583627 6.828196 6.012195 7.076395 6.644679 46 H 4.597344 5.589872 4.283443 5.827725 3.960756 47 H 2.675814 8.947574 7.746776 9.088817 8.163856 48 H 2.675812 8.059999 6.517779 8.175839 6.188194 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980111 4.815737 0.000000 39 H 3.152718 4.691609 2.393501 0.000000 40 H 4.970420 6.179288 6.022930 4.948348 0.000000 41 H 4.520354 6.286977 4.733625 2.493933 4.298068 42 H 6.245968 7.042944 4.522046 5.253975 4.318965 43 H 6.830354 5.623634 6.644734 8.319433 9.355944 44 H 7.183437 8.308047 3.708322 4.557372 6.825428 45 H 7.949730 6.655164 7.500145 9.294549 11.201768 46 H 5.631622 5.100245 4.219363 5.944373 9.440623 47 H 9.706823 8.492900 8.836167 10.724680 13.291480 48 H 7.932194 7.349011 6.309681 8.009361 11.864023 41 42 43 44 45 41 H 0.000000 42 H 6.041798 0.000000 43 H 10.463839 7.606649 0.000000 44 H 5.539449 4.166573 9.360707 0.000000 45 H 11.637249 9.364731 2.295248 10.334951 0.000000 46 H 8.426152 7.828040 4.765983 7.323349 4.294927 47 H 13.175621 11.237143 4.714643 11.497317 2.454825 48 H 10.460108 10.014916 6.315966 8.904756 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833785 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9249828518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8828661252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000003516 -0.000002246 2 9 0.000000371 -0.000002301 -0.000000283 3 9 -0.000000340 0.000001943 0.000000426 4 8 -0.000000536 0.000001547 0.000000570 5 7 0.000000252 -0.000000712 0.000003335 6 7 -0.000000146 -0.000000615 -0.000001574 7 7 -0.000000157 0.000000508 0.000004196 8 7 0.000000084 -0.000000909 0.000005546 9 7 -0.000000394 0.000001849 -0.000000567 10 6 0.000000101 0.000000223 0.000000200 11 6 0.000000191 -0.000000581 -0.000001754 12 6 0.000000172 -0.000001196 0.000001492 13 6 -0.000000023 0.000000651 0.000000276 14 6 -0.000000312 0.000001205 -0.000003054 15 6 0.000000147 -0.000000897 -0.000001972 16 6 0.000000226 -0.000000497 -0.000000129 17 6 -0.000000492 0.000002445 0.000000502 18 6 0.000000417 -0.000001345 -0.000001622 19 6 -0.000000153 -0.000000149 -0.000000056 20 6 -0.000000379 0.000002817 0.000000632 21 6 0.000000420 -0.000001763 0.000004233 22 6 0.000000558 -0.000003336 -0.000002287 23 6 -0.000000238 0.000001613 0.000000543 24 6 0.000000085 -0.000000838 -0.000001506 25 6 0.000000360 0.000000760 0.000005608 26 6 0.000000232 -0.000001759 -0.000002073 27 6 -0.000000146 0.000000940 -0.000000839 28 6 0.000000109 -0.000001058 -0.000001851 29 6 -0.000000234 0.000001581 -0.000000549 30 6 -0.000000129 0.000000582 -0.000001072 31 6 -0.000000265 0.000001440 -0.000000741 32 1 0.000000176 -0.000001418 -0.000002138 33 1 0.000000264 -0.000001447 0.000001615 34 1 0.000000457 -0.000002539 0.000001065 35 1 -0.000000446 0.000002165 -0.000002729 36 1 -0.000000406 0.000001739 -0.000003081 37 1 -0.000000222 0.000000695 -0.000004459 38 1 -0.000000241 0.000001815 0.000001938 39 1 -0.000000524 0.000003363 0.000000780 40 1 0.000000231 -0.000001173 -0.000000158 41 1 -0.000000709 0.000004179 0.000000948 42 1 0.000000552 -0.000002869 0.000003774 43 1 0.000000777 -0.000004433 -0.000002323 44 1 -0.000000168 0.000001673 0.000006568 45 1 0.000000467 -0.000003085 -0.000002556 46 1 -0.000000295 0.000001643 -0.000000489 47 1 0.000000268 -0.000001832 -0.000002120 48 1 -0.000000515 0.000002894 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006568 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000077 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 2.16D-10 DEPred=-4.33D-11 R=-5.00D+00 Trust test=-5.00D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.19742262D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987525D-03 Quartic linear search produced a step of -0.94062. Iteration 1 RMS(Cart)= 0.00005175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64663 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92108 0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 -0.00000 -0.00000 0.00000 -0.00000 1.94511 A16 1.96071 0.00000 0.00000 -0.00000 0.00000 1.96071 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A19 1.89803 0.00000 -0.00000 0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14145 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11085 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 -0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13894 -0.00000 -0.00001 0.00000 -0.00001 3.13894 D3 -0.00529 0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00001 -0.00000 0.00001 3.12250 D5 -2.84319 -0.00000 0.00001 0.00000 0.00001 -2.84318 D6 -0.75744 0.00000 0.00001 0.00000 0.00001 -0.75743 D7 1.35575 0.00000 0.00001 0.00000 0.00001 1.35575 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 -0.00000 0.00000 0.00982 D10 -1.02793 -0.00000 -0.00001 0.00000 -0.00001 -1.02794 D11 1.05842 -0.00000 -0.00001 0.00000 -0.00001 1.05841 D12 3.12155 -0.00000 -0.00001 0.00000 -0.00001 3.12154 D13 1.97339 -0.00000 -0.00001 -0.00000 -0.00001 1.97338 D14 -2.22344 -0.00000 -0.00001 -0.00000 -0.00001 -2.22345 D15 -0.16031 -0.00000 -0.00001 -0.00000 -0.00001 -0.16033 D16 -0.01599 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13799 0.00000 0.00001 -0.00000 0.00001 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00001 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 0.00000 -0.00001 0.00000 -0.00001 -0.92119 D31 1.25051 -0.00000 -0.00001 0.00000 -0.00001 1.25050 D32 -2.98702 0.00000 -0.00001 -0.00000 -0.00001 -2.98703 D33 -2.99199 -0.00000 -0.00001 0.00000 -0.00001 -2.99200 D34 -0.82030 -0.00000 -0.00001 0.00000 -0.00001 -0.82031 D35 1.22535 -0.00000 -0.00001 0.00000 -0.00001 1.22534 D36 1.17485 -0.00000 -0.00001 0.00000 -0.00001 1.17484 D37 -2.93665 -0.00000 -0.00001 0.00000 -0.00001 -2.93666 D38 -0.89099 -0.00000 -0.00001 0.00000 -0.00001 -0.89101 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 0.00000 -0.00000 1.20381 D48 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06357 0.00000 0.00001 -0.00001 0.00000 0.06357 D50 1.14876 0.00000 0.00000 -0.00000 0.00000 1.14876 D51 -1.99930 0.00000 0.00001 -0.00001 0.00000 -1.99930 D52 -0.96994 0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16519 0.00000 0.00001 -0.00001 -0.00000 2.16519 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00001 1.11855 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00001 -0.98383 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00001 -3.07151 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00001 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00001 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00001 1.02058 D60 -3.12414 -0.00000 -0.00000 -0.00000 -0.00001 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00001 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00001 -1.03103 D63 1.92998 0.00000 -0.00000 -0.00000 -0.00001 1.92997 D64 -1.22228 -0.00000 -0.00001 -0.00000 -0.00001 -1.22229 D65 -2.17097 0.00000 -0.00000 -0.00000 -0.00001 -2.17098 D66 0.95995 -0.00000 -0.00001 -0.00000 -0.00001 0.95994 D67 -0.10477 0.00000 -0.00000 -0.00000 -0.00001 -0.10477 D68 3.02616 -0.00000 -0.00002 -0.00000 -0.00002 3.02615 D69 -0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00001 -0.00001 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13277 -0.00000 -0.00001 0.00001 -0.00000 -3.13277 D74 0.01625 -0.00000 -0.00000 0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 0.00000 -0.00000 0.00277 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00001 -0.00000 -0.00001 -3.12335 D87 3.13045 0.00000 0.00001 -0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92633 0.00000 -0.00005 -0.00003 -0.00008 -2.92640 D90 0.21689 -0.00000 -0.00005 -0.00002 -0.00008 0.21682 D91 0.22994 -0.00000 -0.00006 -0.00002 -0.00009 0.22985 D92 -2.91003 -0.00000 -0.00006 -0.00002 -0.00008 -2.91011 D93 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00001 0.00000 -0.00001 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00001 -3.11920 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13698 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00001 3.12349 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-7.420494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701244 2.596195 2 9 0 -3.549685 -1.000012 1.766472 3 9 0 -6.991851 -0.956866 -1.399041 4 8 0 -0.814829 0.236552 -1.265592 5 7 0 -2.119264 2.019126 0.700725 6 7 0 1.555795 -1.052669 0.249848 7 7 0 -1.848986 2.725775 -0.421534 8 7 0 -3.658853 3.572131 0.623520 9 7 0 8.633219 0.990183 -1.670525 10 6 0 -1.514162 -0.222346 -0.134553 11 6 0 -0.878702 -1.580823 0.288838 12 6 0 -1.367252 0.817520 1.004081 13 6 0 -2.998764 -0.433022 -0.467696 14 6 0 -0.818948 -2.561831 -0.886538 15 6 0 0.489520 -1.408357 0.897819 16 6 0 -3.943041 -0.806187 0.487304 17 6 0 -3.470914 -0.247392 -1.767010 18 6 0 2.659052 -0.984242 1.074817 19 6 0 -5.286131 -0.988507 0.208104 20 6 0 -4.810068 -0.419696 -2.100286 21 6 0 -3.203876 2.529739 1.300545 22 6 0 2.417614 -1.300327 2.383221 23 6 0 -5.695387 -0.787350 -1.100693 24 6 0 3.954109 -0.573986 0.498411 25 6 0 -2.799332 3.644589 -0.421938 26 6 0 5.152279 -0.726483 1.207372 27 6 0 3.990573 -0.017144 -0.785874 28 6 0 6.357719 -0.323820 0.655607 29 6 0 5.190614 0.387021 -1.349212 30 6 0 6.379806 0.236053 -0.627278 31 6 0 7.626011 0.652834 -1.204355 32 1 0 -1.530174 -1.997620 1.061701 33 1 0 -0.313111 1.081626 1.107631 34 1 0 -1.735306 0.429363 1.952649 35 1 0 -0.160350 -2.178845 -1.666829 36 1 0 -1.815110 -2.714640 -1.308445 37 1 0 -0.436371 -3.527039 -0.546675 38 1 0 -1.012757 1.183350 -1.366041 39 1 0 -2.758118 0.033506 -2.532423 40 1 0 -5.983029 -1.275048 0.985217 41 1 0 -5.163968 -0.273159 -3.113410 42 1 0 -3.613239 2.120616 2.212763 43 1 0 3.102528 -1.307149 3.218086 44 1 0 -2.866949 4.390560 -1.200554 45 1 0 5.152773 -1.174003 2.194967 46 1 0 3.064306 0.096938 -1.336239 47 1 0 7.280707 -0.446685 1.210559 48 1 0 5.210290 0.819824 -2.342939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755399 4.676627 0.000000 4 O 4.599855 4.266373 6.292667 0.000000 5 N 5.073719 3.506725 6.083391 2.957283 0.000000 6 N 2.560113 5.326242 8.705761 3.094916 4.810953 7 N 5.960601 4.643408 6.400502 2.824562 1.353465 8 N 7.159231 4.714101 5.975905 4.773186 2.188177 9 N 9.348031 12.813937 15.748254 9.486704 11.058818 10 C 3.851046 2.891715 5.669526 1.406735 2.467395 11 C 2.834481 3.107233 6.372507 2.392318 3.829919 12 C 3.663042 2.940694 6.368638 2.407096 1.449622 13 C 5.014806 2.369916 4.133590 2.419615 2.855128 14 C 3.920876 4.115175 6.398695 2.823941 5.019501 15 C 1.745041 4.151685 7.839026 3.014531 4.311872 16 C 5.234250 1.352246 3.588348 3.734389 3.369585 17 C 6.251325 3.613604 3.610506 2.745980 3.613001 18 C 2.534342 6.247164 9.962964 4.362992 5.656189 19 C 6.542593 2.333214 2.343800 4.864678 4.395177 20 C 7.400051 4.108181 2.353821 4.133922 4.586277 21 C 5.942871 3.577125 5.813169 4.189430 1.340483 22 C 1.715557 6.006599 10.146995 5.111216 5.867950 23 C 7.497712 3.587463 1.341107 4.989530 4.889792 24 C 3.981611 7.622100 11.115797 5.148927 6.606892 25 C 7.097801 5.188881 6.301216 4.032954 2.089257 26 C 4.705624 8.724196 12.422816 6.530649 7.789121 27 C 4.968947 8.020972 11.039596 4.835946 6.609575 28 C 6.079612 9.992393 13.521588 7.446507 8.794923 29 C 6.287206 9.382120 12.256466 6.007909 7.765328 30 C 6.759439 10.288474 13.446928 7.222895 8.785052 31 C 8.190474 11.681349 14.707513 8.451321 10.023297 32 H 2.775272 2.360158 6.080159 3.304472 4.075730 33 H 3.334465 3.904191 7.419193 2.568669 2.075251 34 H 3.346077 2.317272 6.386448 3.352839 2.059632 35 H 4.387988 4.966366 6.945096 2.534457 5.202462 36 H 4.787581 3.924770 5.467781 3.116397 5.151487 37 H 3.827552 4.629172 7.092717 3.850284 5.928581 38 H 5.212893 4.584290 6.350683 0.972467 2.488855 39 H 6.458471 4.491685 4.493315 2.328618 3.847605 40 H 6.949005 2.570441 2.608380 5.836212 5.085390 41 H 8.352873 5.191096 2.597628 4.752814 5.391884 42 H 5.822968 3.153020 5.825036 4.845591 2.128032 43 H 2.452439 6.815677 11.105721 6.150778 6.683437 44 H 8.043845 6.190932 6.756418 4.633704 3.130110 45 H 4.439280 8.714739 12.667121 7.041123 8.081545 46 H 4.898216 7.387489 10.111416 3.882290 5.891810 47 H 6.780239 10.858757 14.518134 8.493282 9.731373 48 H 7.108257 9.845619 12.366883 6.148409 8.026492 6 7 8 9 10 6 N 0.000000 7 N 5.130295 0.000000 8 N 6.980040 2.254789 0.000000 9 N 7.612556 10.698079 12.768091 0.000000 10 C 3.203410 2.980920 4.424074 10.334349 0.000000 11 C 2.491434 4.471339 5.864656 10.046185 1.558374 12 C 3.551152 2.430202 3.603351 10.353394 1.548997 13 C 4.652186 3.361862 4.203298 11.780294 1.536037 14 C 3.034526 5.407031 6.926097 10.127927 2.553819 15 C 1.297429 4.929539 6.487642 8.869567 2.546989 16 C 5.509477 4.205449 4.389645 12.885864 2.574302 17 C 5.475764 3.644267 4.509846 12.167618 2.548415 18 C 1.379286 6.027081 7.802572 6.864833 4.411210 19 C 6.842354 5.099637 4.860043 14.184244 3.864217 20 C 6.815277 4.634674 4.967806 13.523846 3.842662 21 C 6.049139 2.199935 1.323611 12.300989 3.533924 22 C 2.314162 6.502310 7.985039 7.766147 4.791669 23 C 7.380650 5.253390 5.111307 14.449681 4.328429 24 C 2.458217 6.738741 8.669667 5.389340 5.516002 25 C 6.440703 1.321883 1.355364 11.802884 4.085026 26 C 3.736034 7.974280 9.821152 4.831788 6.818824 27 C 2.841333 6.461950 8.566388 4.832337 5.546929 28 C 4.873842 8.821014 10.747613 3.509330 7.912089 29 C 4.223933 7.475716 9.609873 3.509783 6.841106 30 C 5.069638 8.599655 10.652163 2.595178 7.922602 31 C 6.470778 9.730646 11.798796 1.159995 9.244089 32 H 3.327949 4.961057 5.978746 10.940137 2.140766 33 H 2.963750 2.720383 4.198924 9.368209 2.164691 34 H 3.990901 3.305023 3.917091 10.997646 2.197736 35 H 2.808394 5.334562 7.110482 9.347171 2.829940 36 H 4.068590 5.512339 6.830474 11.091636 2.771303 37 H 3.275008 6.411616 7.883651 10.194400 3.500353 38 H 3.769395 1.992599 4.082457 9.652713 1.934929 39 H 5.246967 3.539871 4.826299 11.463885 2.713424 40 H 7.577869 5.922486 5.387741 15.027274 4.725764 41 H 7.554757 5.218132 5.569225 13.929836 4.711396 42 H 6.375083 3.227743 2.152828 12.897036 3.924983 43 H 3.356721 7.350429 8.732435 7.730770 5.807823 44 H 7.161918 2.101101 2.150392 12.001554 4.923951 45 H 4.091022 8.430836 10.131140 5.633759 7.126033 46 H 2.472422 5.646939 7.817832 5.649993 4.744297 47 H 5.836506 9.802017 11.669167 3.492066 8.899965 48 H 4.856347 7.560279 9.748680 3.492507 7.154113 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526747 2.528203 0.000000 14 C 1.532141 3.910894 3.075525 0.000000 15 C 1.507526 2.900590 3.870922 2.495300 0.000000 16 C 3.166958 3.088393 1.393893 3.837928 4.492074 17 C 3.567087 3.638458 1.394848 3.628330 4.912656 18 C 3.672789 4.411629 5.890167 4.293271 2.217672 19 C 4.447784 4.387816 2.448943 4.861000 5.831821 20 C 4.744657 4.797998 2.438514 4.689453 6.168608 21 C 4.829774 2.528394 3.456400 6.032852 5.414053 22 C 3.915460 4.551101 6.181998 4.770540 2.436316 23 C 5.075514 5.073306 2.792492 5.193679 6.529378 24 C 4.941023 5.523484 7.021087 5.352726 3.585955 25 C 5.612393 3.475155 4.082741 6.531264 6.171756 26 C 6.160060 6.702952 8.326553 6.588514 4.722510 27 C 5.225891 5.710244 7.008924 5.442155 4.126459 28 C 7.353936 7.816602 9.424304 7.674076 5.972490 29 C 6.587277 6.980610 8.277405 6.710039 5.511153 30 C 7.538318 7.938283 9.403759 7.727704 6.302814 31 C 8.919025 9.261916 10.705493 9.041704 7.719919 32 H 1.093368 2.820439 2.635105 2.149376 2.110274 33 H 2.842350 1.091645 3.462448 4.184180 2.624548 34 H 2.746432 1.088995 2.863233 4.224682 3.072415 35 H 2.167554 4.191489 3.541527 1.090542 2.755612 36 H 2.171109 4.245529 2.704382 1.092563 3.447506 37 H 2.163675 4.706015 4.018089 1.092474 2.726288 38 H 3.224476 2.424248 2.713651 3.780722 3.754842 39 H 3.754701 3.880212 2.130412 3.633881 4.938895 40 H 5.160678 5.067997 3.424296 5.641544 6.474512 41 H 5.625725 5.705994 3.422494 5.392233 7.024284 42 H 4.987969 2.864163 3.752800 6.272084 5.569144 43 H 4.950312 5.421713 7.181563 5.813789 3.495954 44 H 6.467521 4.458264 4.880717 7.254560 7.021146 45 H 6.338575 6.920629 8.607345 6.861719 4.845972 46 H 4.582911 5.063106 6.147848 4.727678 3.726452 47 H 8.289258 8.742314 10.415577 8.629952 6.866064 48 H 7.054444 7.380149 8.513208 7.064587 6.144344 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630573 6.796720 0.000000 19 C 1.383866 2.783045 7.992318 0.000000 20 C 2.756217 1.390718 8.135585 2.424634 0.000000 21 C 3.512283 4.146525 6.839075 4.231698 4.779610 22 C 6.655570 7.280649 1.367525 8.010996 8.550833 23 C 2.364911 2.384075 8.635291 1.385967 1.384972 24 C 7.900571 7.769797 1.475712 9.254088 9.142638 25 C 4.684463 4.172260 7.311655 5.295913 4.835113 26 C 9.124128 9.134327 2.510019 10.489405 10.501576 27 C 8.073772 7.529238 2.484028 9.380233 8.907357 28 C 10.313421 10.123089 3.780481 11.671389 11.503200 29 C 9.392560 8.694774 3.763653 10.680800 10.061239 30 C 10.435024 9.928211 4.269690 11.759740 11.305442 31 C 11.782759 11.147588 5.704851 13.092458 12.514355 32 H 2.751612 3.851152 4.310072 3.981727 4.821381 33 H 4.138241 4.472311 3.619757 5.461275 5.724275 34 H 2.923682 4.160072 4.698856 4.202636 5.157650 35 H 4.564344 3.834107 4.110075 5.586225 4.990228 36 H 3.375649 3.006540 5.356523 4.162625 3.855329 37 H 4.557289 4.631819 4.321653 5.525759 5.585563 38 H 3.997463 2.872339 4.913087 5.045456 4.186698 39 H 3.350802 1.082976 6.587391 3.865986 2.145374 40 H 2.151581 3.865431 8.647437 1.082440 3.409956 41 H 3.839261 2.163305 8.902052 3.399868 1.083115 42 H 3.413525 4.633176 7.090606 4.060034 5.146648 43 H 7.572858 8.317716 2.212362 8.918023 9.575063 44 H 5.568933 4.711289 8.037567 6.063920 5.265338 45 H 9.262032 9.535400 2.740327 10.627924 10.875495 46 H 7.296839 6.558447 2.673269 8.561132 7.928206 47 H 11.252771 11.158090 4.654792 12.618396 12.535919 48 H 9.717903 8.765497 4.630823 10.952293 10.099646 21 22 23 24 25 21 C 0.000000 22 C 6.887870 0.000000 23 C 4.793397 8.844297 0.000000 24 C 7.843040 2.537892 9.783426 0.000000 25 C 2.091290 7.716064 5.337595 8.015758 0.000000 26 C 8.968668 3.031553 11.090660 1.400534 9.218950 27 C 7.912007 3.763498 9.721632 1.400282 7.722923 28 C 9.999143 4.411648 12.189209 2.421701 10.037976 29 C 9.059797 4.946486 10.951982 2.422022 8.678180 30 C 10.041139 5.207930 12.127726 2.794162 9.793715 31 C 11.273143 6.619134 13.399422 4.229346 10.874307 32 H 4.832733 4.221098 4.846617 5.693979 5.970466 33 H 3.238946 3.841575 6.110537 4.617507 3.884540 34 H 2.644526 4.519289 5.146409 5.957429 4.136241 35 H 6.343432 4.880635 5.735277 4.918597 6.513552 36 H 6.019886 5.791773 4.337529 6.413346 6.495720 37 H 6.910562 4.657013 5.955676 5.393425 7.551912 38 H 3.704653 5.656241 5.087346 5.588753 3.184475 39 H 4.595816 7.261603 3.369154 7.389790 4.182793 40 H 4.722238 8.516212 2.161390 9.973724 6.026511 41 H 5.584013 9.420638 2.144255 9.811986 5.308885 42 H 1.080325 6.935640 4.875510 8.213686 3.150649 43 H 7.626887 1.079885 9.814548 2.942678 8.520648 44 H 3.135550 8.553143 5.900914 8.605813 1.080411 45 H 9.184296 2.744539 11.344314 2.162203 9.659348 46 H 7.222276 4.025536 8.807364 2.146585 6.914045 47 H 10.899252 5.074792 13.184724 3.404353 11.000489 48 H 9.327217 5.884783 11.093239 3.404991 8.707674 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803837 6.149347 8.073746 7.527816 8.391051 33 H 5.757578 4.828494 6.832246 6.067087 6.965633 34 H 7.023550 6.362748 8.230836 7.672838 8.517537 35 H 6.212440 4.762267 7.163801 5.942841 7.048831 36 H 7.669851 6.423045 8.738916 7.661731 8.736545 37 H 6.492519 5.654591 7.606954 6.901223 7.786374 38 H 6.948208 5.177942 7.789900 6.254297 7.489534 39 H 8.782827 6.971214 9.663835 8.044085 9.336608 40 H 11.151026 10.207439 12.381742 11.535264 12.558792 41 H 11.193731 9.449264 12.122596 10.524523 11.819427 42 H 9.270981 8.448656 10.383641 9.654058 10.558331 43 H 2.929441 4.299352 4.257875 5.300050 5.282883 44 H 9.812760 8.162439 10.524505 8.998596 10.153376 45 H 1.084260 3.402124 2.131745 3.872910 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280024 3.311361 0.000000 34 H 9.881845 2.593475 1.778241 0.000000 35 H 8.298175 3.058454 4.283881 4.731158 0.000000 36 H 10.024245 2.492569 4.743951 4.530548 1.775879 37 H 9.105267 2.474349 4.898134 4.856642 1.774418 38 H 8.656553 4.034876 2.572723 3.479120 3.481583 39 H 10.487015 4.307093 4.508504 4.617220 3.520249 40 H 13.918223 4.511749 6.141406 4.678044 6.461718 41 H 12.964780 5.797394 6.571411 6.157452 5.546209 42 H 11.838573 4.756466 3.632033 2.540596 6.742332 43 H 6.622795 5.156421 4.671922 5.293528 5.938739 44 H 11.138798 6.907504 4.774814 5.187907 7.120405 45 H 4.583626 6.828208 6.012159 7.076379 6.644731 46 H 4.597343 5.589860 4.283580 5.827827 3.960667 47 H 2.675815 8.947580 7.746767 9.088820 8.163888 48 H 2.675812 8.059989 6.517893 8.175930 6.188126 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980127 4.815739 0.000000 39 H 3.152728 4.691608 2.393506 0.000000 40 H 4.970399 6.179286 6.022934 4.948349 0.000000 41 H 4.520352 6.286974 4.733631 2.493933 4.298068 42 H 6.245950 7.042939 4.522037 5.253956 4.318948 43 H 6.830350 5.623623 6.644725 8.319428 9.355965 44 H 7.183445 8.308046 3.708316 4.557371 6.825442 45 H 7.949771 6.655216 7.500111 9.294542 11.201777 46 H 5.631558 5.100133 4.219434 5.944368 9.440645 47 H 9.706847 8.492923 8.836143 10.724668 13.291488 48 H 7.932140 7.348915 6.309738 8.009352 11.864042 41 42 43 44 45 41 H 0.000000 42 H 6.041775 0.000000 43 H 10.463839 7.606692 0.000000 44 H 5.539457 4.166573 9.360711 0.000000 45 H 11.637248 9.364711 2.295214 10.334886 0.000000 46 H 8.426138 7.828173 4.766004 7.323482 4.294927 47 H 13.175612 11.237148 4.714631 11.497274 2.454822 48 H 10.460089 10.015046 6.315985 8.904885 4.956939 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833782 0.0627171 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237206287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816039225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2406 786. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000003490 -0.000002272 2 9 0.000000409 -0.000002242 -0.000000399 3 9 -0.000000238 0.000001960 0.000000481 4 8 -0.000000219 0.000001418 0.000000605 5 7 0.000000349 -0.000000721 0.000003434 6 7 0.000000039 -0.000000372 -0.000001691 7 7 -0.000000082 0.000000641 0.000004063 8 7 0.000000424 -0.000000695 0.000005904 9 7 -0.000000096 0.000001967 -0.000000647 10 6 0.000000109 0.000000210 -0.000000043 11 6 0.000000107 -0.000000460 -0.000001701 12 6 0.000000313 -0.000001278 0.000001676 13 6 -0.000000008 0.000000604 0.000000338 14 6 -0.000000249 0.000001215 -0.000003000 15 6 0.000000109 -0.000001325 -0.000001904 16 6 -0.000000028 -0.000000649 0.000000031 17 6 -0.000000501 0.000002425 0.000000484 18 6 0.000000375 -0.000001647 -0.000001835 19 6 0.000000079 -0.000000135 0.000000095 20 6 -0.000000481 0.000002839 0.000000694 21 6 0.000000051 -0.000001662 0.000004089 22 6 0.000000434 -0.000003060 -0.000002175 23 6 -0.000000379 0.000001620 0.000000294 24 6 0.000000060 -0.000000723 -0.000001462 25 6 -0.000000030 0.000000555 0.000005453 26 6 0.000000230 -0.000002005 -0.000002064 27 6 -0.000000164 0.000001094 -0.000000698 28 6 0.000000281 -0.000000972 -0.000001914 29 6 -0.000000163 0.000001665 -0.000000609 30 6 0.000000022 0.000000615 -0.000001086 31 6 -0.000000826 0.000001214 -0.000000582 32 1 0.000000079 -0.000001338 -0.000002234 33 1 0.000000269 -0.000001454 0.000001651 34 1 0.000000465 -0.000002604 0.000001101 35 1 -0.000000412 0.000002176 -0.000002745 36 1 -0.000000399 0.000001780 -0.000003054 37 1 -0.000000248 0.000000715 -0.000004420 38 1 -0.000000338 0.000001835 0.000001884 39 1 -0.000000574 0.000003337 0.000000773 40 1 0.000000186 -0.000001160 -0.000000192 41 1 -0.000000692 0.000004174 0.000000962 42 1 0.000000661 -0.000002890 0.000003723 43 1 0.000000736 -0.000004387 -0.000002295 44 1 -0.000000107 0.000001644 0.000006572 45 1 0.000000486 -0.000003115 -0.000002691 46 1 -0.000000317 0.000001657 -0.000000466 47 1 0.000000244 -0.000001877 -0.000002180 48 1 -0.000000527 0.000002899 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000102 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -2.36D-10 DEPred=-7.42D-12 R= 3.19D+01 Trust test= 3.19D+01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.62029616D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18202 0.81798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64663 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96071 0.00000 -0.00000 0.00000 0.00000 1.96071 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11085 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 0.00001 -0.00001 -0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 0.00000 -0.00000 3.12250 D5 -2.84318 -0.00000 -0.00001 0.00000 -0.00000 -2.84318 D6 -0.75743 -0.00000 -0.00001 0.00000 -0.00000 -0.75743 D7 1.35575 0.00000 -0.00001 0.00001 -0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00001 -0.00001 -0.00000 -1.02794 D11 1.05841 0.00000 0.00001 -0.00001 -0.00000 1.05841 D12 3.12154 -0.00000 0.00001 -0.00001 -0.00000 3.12154 D13 1.97338 -0.00000 0.00001 -0.00001 -0.00000 1.97338 D14 -2.22345 0.00000 0.00001 -0.00001 -0.00000 -2.22345 D15 -0.16033 -0.00000 0.00001 -0.00001 -0.00000 -0.16033 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 -0.00000 0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 -0.00001 0.00001 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00001 -0.00000 0.00000 -0.92119 D31 1.25050 0.00000 0.00001 -0.00000 0.00000 1.25050 D32 -2.98703 0.00000 0.00001 -0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00001 -0.00001 0.00000 -2.99200 D34 -0.82031 -0.00000 0.00001 -0.00001 0.00000 -0.82031 D35 1.22534 0.00000 0.00001 -0.00000 0.00000 1.22535 D36 1.17484 -0.00000 0.00001 -0.00001 0.00000 1.17484 D37 -2.93666 -0.00000 0.00001 -0.00001 0.00000 -2.93666 D38 -0.89101 0.00000 0.00001 -0.00001 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07156 -0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06357 -0.00000 -0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 -0.00000 0.00001 0.00001 1.14876 D51 -1.99930 0.00000 -0.00000 0.00002 0.00002 -1.99928 D52 -0.96994 0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16519 0.00000 0.00000 0.00002 0.00002 2.16521 D54 1.11855 0.00000 0.00001 -0.00000 0.00001 1.11856 D55 -0.98383 0.00000 0.00001 -0.00000 0.00001 -0.98382 D56 -3.07151 0.00000 0.00001 -0.00000 0.00001 -3.07150 D57 -1.07254 -0.00000 0.00001 -0.00000 0.00001 -1.07254 D58 3.10827 -0.00000 0.00001 -0.00000 0.00001 3.10827 D59 1.02058 -0.00000 0.00001 -0.00000 0.00001 1.02059 D60 -3.12415 -0.00000 0.00001 -0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00001 -0.00000 0.00000 1.05666 D62 -1.03103 -0.00000 0.00001 -0.00000 0.00000 -1.03102 D63 1.92997 0.00000 0.00000 0.00001 0.00001 1.92998 D64 -1.22229 0.00000 0.00001 -0.00000 0.00001 -1.22228 D65 -2.17098 0.00000 0.00000 0.00000 0.00001 -2.17097 D66 0.95994 0.00000 0.00001 -0.00000 0.00001 0.95995 D67 -0.10477 0.00000 0.00001 0.00000 0.00001 -0.10476 D68 3.02615 0.00000 0.00001 -0.00000 0.00001 3.02615 D69 -0.00454 0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 0.00001 0.00001 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 0.00000 -0.00001 -0.00001 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00001 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12335 -0.00000 0.00001 -0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 -0.00000 0.00409 D89 -2.92640 0.00000 0.00006 0.00001 0.00007 -2.92633 D90 0.21682 0.00000 0.00006 0.00000 0.00007 0.21689 D91 0.22985 0.00000 0.00007 0.00000 0.00007 0.22992 D92 -2.91011 0.00000 0.00007 0.00000 0.00007 -2.91004 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13282 0.00000 -0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13698 -0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00001 3.12349 D112 -0.01140 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-9.589553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701243 2.596200 2 9 0 -3.549689 -0.999973 1.766483 3 9 0 -6.991849 -0.956901 -1.399037 4 8 0 -0.814832 0.236538 -1.265602 5 7 0 -2.119254 2.019136 0.700709 6 7 0 1.555790 -1.052666 0.249852 7 7 0 -1.848977 2.725779 -0.421553 8 7 0 -3.658834 3.572150 0.623505 9 7 0 8.633213 0.990199 -1.670514 10 6 0 -1.514162 -0.222347 -0.134556 11 6 0 -0.878706 -1.580822 0.288845 12 6 0 -1.367246 0.817529 1.004070 13 6 0 -2.998765 -0.433025 -0.467695 14 6 0 -0.818955 -2.561838 -0.886524 15 6 0 0.489517 -1.408355 0.897824 16 6 0 -3.943043 -0.806172 0.487311 17 6 0 -3.470913 -0.247424 -1.767014 18 6 0 2.659048 -0.984242 1.074819 19 6 0 -5.286132 -0.988501 0.208113 20 6 0 -4.810066 -0.419738 -2.100289 21 6 0 -3.203862 2.529757 1.300531 22 6 0 2.417614 -1.300328 2.383223 23 6 0 -5.695386 -0.787373 -1.100689 24 6 0 3.954104 -0.573982 0.498413 25 6 0 -2.799316 3.644599 -0.421958 26 6 0 5.152284 -0.726556 1.207342 27 6 0 3.990557 -0.017061 -0.785837 28 6 0 6.357723 -0.323887 0.655579 29 6 0 5.190597 0.387108 -1.349174 30 6 0 6.379799 0.236065 -0.627272 31 6 0 7.626004 0.652849 -1.204346 32 1 0 -1.530181 -1.997610 1.061711 33 1 0 -0.313103 1.081632 1.107614 34 1 0 -1.735297 0.429380 1.952642 35 1 0 -0.160352 -2.178863 -1.666815 36 1 0 -1.815116 -2.714644 -1.308433 37 1 0 -0.436386 -3.527046 -0.546652 38 1 0 -1.012760 1.183334 -1.366061 39 1 0 -2.758116 0.033458 -2.532431 40 1 0 -5.983031 -1.275027 0.985230 41 1 0 -5.163964 -0.273226 -3.113417 42 1 0 -3.613223 2.120638 2.212752 43 1 0 3.102530 -1.307148 3.218086 44 1 0 -2.866930 4.390569 -1.200575 45 1 0 5.152785 -1.174143 2.194907 46 1 0 3.064282 0.097077 -1.336177 47 1 0 7.280719 -0.446811 1.210505 48 1 0 5.210265 0.819971 -2.342875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599862 4.266374 6.292665 0.000000 5 N 5.073728 3.506714 6.083412 2.957288 0.000000 6 N 2.560113 5.326243 8.705753 3.094915 4.810945 7 N 5.960612 4.643400 6.400526 2.824570 1.353465 8 N 7.159238 4.714088 5.975949 4.773194 2.188177 9 N 9.348028 12.813931 15.748252 9.486702 11.058795 10 C 3.851051 2.891716 5.669526 1.406734 2.467397 11 C 2.834481 3.107241 6.372498 2.392317 3.829920 12 C 3.663051 2.940688 6.368648 2.407098 1.449622 13 C 5.014807 2.369916 4.133590 2.419614 2.855136 14 C 3.920872 4.115188 6.398680 2.823938 5.019503 15 C 1.745042 4.151689 7.839018 3.014533 4.311871 16 C 5.234252 1.352246 3.588348 3.734388 3.369586 17 C 6.251322 3.613604 3.610506 2.745978 3.613023 18 C 2.534341 6.247164 9.962957 4.362994 5.656183 19 C 6.542593 2.333214 2.343799 4.864677 4.395185 20 C 7.400046 4.108181 2.353821 4.133920 4.586302 21 C 5.942878 3.577108 5.813200 4.189434 1.340483 22 C 1.715557 6.006603 10.146990 5.111222 5.867952 23 C 7.497708 3.587464 1.341106 4.989529 4.889811 24 C 3.981610 7.622098 11.115792 5.148926 6.606880 25 C 7.097810 5.188871 6.301255 4.032964 2.089257 26 C 4.705624 8.724204 12.422811 6.530657 7.789144 27 C 4.968943 8.020957 11.039589 4.835933 6.609516 28 C 6.079611 9.992398 13.521584 7.446513 8.794938 29 C 6.287203 9.382106 12.256461 6.007898 7.765272 30 C 6.759436 10.288468 13.446923 7.222893 8.785031 31 C 8.190471 11.681342 14.707509 8.451318 10.023274 32 H 2.775273 2.360168 6.080145 3.304471 4.075731 33 H 3.334477 3.904187 7.419201 2.568671 2.075251 34 H 3.346082 2.317266 6.386459 3.352840 2.059632 35 H 4.387981 4.966379 6.945088 2.534457 5.202467 36 H 4.787579 3.924786 5.467763 3.116388 5.151488 37 H 3.827546 4.629184 7.092693 3.850283 5.928583 38 H 5.212905 4.584286 6.350684 0.972467 2.488862 39 H 6.458467 4.491685 4.493315 2.328616 3.847630 40 H 6.949006 2.570441 2.608380 5.836211 5.085395 41 H 8.352866 5.191096 2.597629 4.752812 5.391914 42 H 5.822971 3.153000 5.825064 4.845593 2.128032 43 H 2.452440 6.815682 11.105718 6.150784 6.683441 44 H 8.043855 6.190924 6.756462 4.633714 3.130111 45 H 4.439282 8.714753 12.667113 7.041136 8.081597 46 H 4.898211 7.387465 10.111409 3.882262 5.891711 47 H 6.780240 10.858768 14.518130 8.493293 9.731407 48 H 7.108253 9.845599 12.366879 6.148391 8.026410 6 7 8 9 10 6 N 0.000000 7 N 5.130290 0.000000 8 N 6.980032 2.254789 0.000000 9 N 7.612557 10.698058 12.768062 0.000000 10 C 3.203406 2.980925 4.424079 10.334344 0.000000 11 C 2.491434 4.471343 5.864659 10.046186 1.558374 12 C 3.551143 2.430203 3.603352 10.353376 1.548998 13 C 4.652182 3.361872 4.203312 11.780291 1.536037 14 C 3.034529 5.407036 6.926103 10.127936 2.553818 15 C 1.297429 4.929541 6.487642 8.869567 2.546989 16 C 5.509475 4.205452 4.389650 12.885860 2.574303 17 C 5.475756 3.644294 4.509883 12.167616 2.548415 18 C 1.379286 6.027079 7.802565 6.864832 4.411208 19 C 6.842351 5.099647 4.860060 14.184240 3.864217 20 C 6.815269 4.634704 4.967853 13.523845 3.842662 21 C 6.049130 2.199935 1.323611 12.300963 3.533926 22 C 2.314163 6.502315 7.985040 7.766143 4.791672 23 C 7.380644 5.253411 5.111344 14.449679 4.328429 24 C 2.458217 6.738732 8.669653 5.389339 5.515998 25 C 6.440697 1.321883 1.355364 11.802858 4.085032 26 C 3.736028 7.974307 9.821178 4.831787 6.818829 27 C 2.841341 6.461890 8.566321 4.832338 5.546912 28 C 4.873838 8.821032 10.747630 3.509329 7.912092 29 C 4.223938 7.475658 9.609806 3.509784 6.841091 30 C 5.069638 8.599636 10.652138 2.595178 7.922596 31 C 6.470778 9.730625 11.798768 1.159995 9.244082 32 H 3.327950 4.961060 5.978747 10.940139 2.140765 33 H 2.963739 2.720382 4.198923 9.368187 2.164692 34 H 3.990891 3.305023 3.917091 10.997626 2.197736 35 H 2.808393 5.334570 7.110491 9.347179 2.829942 36 H 4.068591 5.512342 6.830480 11.091644 2.771300 37 H 3.275017 6.411622 7.883656 10.194420 3.500352 38 H 3.769394 1.992609 4.082465 9.652709 1.934928 39 H 5.246957 3.539906 4.826341 11.463884 2.713423 40 H 7.577866 5.922491 5.387751 15.027270 4.725765 41 H 7.554747 5.218170 5.569283 13.929835 4.711396 42 H 6.375071 3.227743 2.152829 12.897009 3.924983 43 H 3.356721 7.350435 8.732436 7.730761 5.807827 44 H 7.161913 2.101102 2.150393 12.001527 4.923958 45 H 4.091010 8.430891 10.131200 5.633759 7.126043 46 H 2.472437 5.646833 7.817722 5.649995 4.744268 47 H 5.836500 9.802055 11.669209 3.492064 8.899973 48 H 4.856356 7.560190 9.748580 3.492509 7.154091 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528207 0.000000 14 C 1.532140 3.910894 3.075522 0.000000 15 C 1.507526 2.900589 3.870920 2.495300 0.000000 16 C 3.166959 3.088394 1.393893 3.837931 4.492074 17 C 3.567077 3.638467 1.394848 3.628313 4.912649 18 C 3.672788 4.411624 5.890164 4.293272 2.217671 19 C 4.447782 4.387820 2.448943 4.860997 5.831818 20 C 4.744646 4.798008 2.438515 4.689433 6.168600 21 C 4.829774 2.528393 3.456409 6.032854 5.414051 22 C 3.915460 4.551103 6.181998 4.770538 2.436316 23 C 5.075507 5.073314 2.792492 5.193667 6.529372 24 C 4.941022 5.523473 7.021084 5.352729 3.585955 25 C 5.612398 3.475155 4.082755 6.531272 6.171757 26 C 6.160053 6.702969 8.326554 6.588492 4.722505 27 C 5.225898 5.710197 7.008912 5.442190 4.126463 28 C 7.353931 7.816612 9.424305 7.674061 5.972487 29 C 6.587283 6.980567 8.277395 6.710070 5.511156 30 C 7.538319 7.938266 9.403754 7.727712 6.302813 31 C 8.919025 9.261898 10.705489 9.041712 7.719918 32 H 1.093368 2.820439 2.635099 2.149376 2.110275 33 H 2.842350 1.091645 3.462450 4.184178 2.624547 34 H 2.746430 1.088995 2.863236 4.224681 3.072410 35 H 2.167554 4.191489 3.541529 1.090542 2.755610 36 H 2.171109 4.245527 2.704376 1.092563 3.447506 37 H 2.163675 4.706014 4.018083 1.092474 2.726290 38 H 3.224476 2.424252 2.713649 3.780719 3.754846 39 H 3.754688 3.880223 2.130412 3.633857 4.938886 40 H 5.160678 5.068000 3.424297 5.641545 6.474511 41 H 5.625711 5.706006 3.422495 5.392207 7.024273 42 H 4.987966 2.864161 3.752805 6.272083 5.569138 43 H 4.950313 5.421717 7.181564 5.813787 3.495954 44 H 6.467528 4.458265 4.880732 7.254570 7.021149 45 H 6.338560 6.920668 8.607349 6.861675 4.845962 46 H 4.582925 5.063027 6.147829 4.727742 3.726460 47 H 8.289250 8.742338 10.415581 8.629924 6.866059 48 H 7.054455 7.380088 8.513194 7.064636 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630572 6.796715 0.000000 19 C 1.383866 2.783045 7.992315 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512284 4.146550 6.839068 4.231709 4.779643 22 C 6.655571 7.280647 1.367525 8.010995 8.550829 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900568 7.769792 1.475712 9.254084 9.142632 25 C 4.684468 4.172297 7.311652 5.295928 4.835157 26 C 9.124131 9.134324 2.510018 10.489405 10.501570 27 C 8.073760 7.529230 2.484028 9.380223 8.907350 28 C 10.313423 10.123087 3.780480 11.671389 11.503196 29 C 9.392549 8.694767 3.763652 10.680791 10.061234 30 C 10.435019 9.928207 4.269689 11.759735 11.305438 31 C 11.782754 11.147585 5.704850 13.092453 12.514352 32 H 2.751611 3.851139 4.310073 3.981721 4.821366 33 H 4.138242 4.472319 3.619751 5.461279 5.724284 34 H 2.923683 4.160079 4.698848 4.202642 5.157659 35 H 4.564350 3.834098 4.110072 5.586228 4.990217 36 H 3.375653 3.006515 5.356522 4.162624 3.855302 37 H 4.557289 4.631799 4.321659 5.525751 5.585538 38 H 3.997460 2.872342 4.913091 5.045454 4.186701 39 H 3.350802 1.082976 6.587385 3.865986 2.145374 40 H 2.151581 3.865431 8.647434 1.082440 3.409956 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413524 4.633196 7.090596 4.060043 5.146675 43 H 7.572860 8.317715 2.212361 8.918023 9.575060 44 H 5.568940 4.711330 8.037565 6.063937 5.265388 45 H 9.262039 9.535396 2.740325 10.627926 10.875487 46 H 7.296820 6.558435 2.673269 8.561118 7.928198 47 H 11.252777 11.158089 4.654792 12.618398 12.535915 48 H 9.717888 8.765489 4.630823 10.952282 10.099642 21 22 23 24 25 21 C 0.000000 22 C 6.887871 0.000000 23 C 4.793423 8.844294 0.000000 24 C 7.843027 2.537891 9.783421 0.000000 25 C 2.091291 7.716067 5.337628 8.015747 0.000000 26 C 8.968692 3.031556 11.090656 1.400534 9.218978 27 C 7.911945 3.763491 9.721625 1.400282 7.722858 28 C 9.999158 4.411650 12.189206 2.421701 10.037995 29 C 9.059736 4.946480 10.951976 2.422021 8.678116 30 C 10.041116 5.207926 12.127722 2.794161 9.793692 31 C 11.273118 6.619130 13.399419 4.229344 10.874282 32 H 4.832732 4.221099 4.846605 5.693980 5.970469 33 H 3.238946 3.841579 6.110544 4.617493 3.884539 34 H 2.644526 4.519287 5.146418 5.957416 4.136241 35 H 6.343437 4.880629 5.735272 4.918597 6.513563 36 H 6.019888 5.791772 4.337513 6.413348 6.495726 37 H 6.910563 4.657012 5.955657 5.393436 7.551919 38 H 3.704659 5.656251 5.087346 5.588754 3.184484 39 H 4.595846 7.261599 3.369154 7.389784 4.182838 40 H 4.722243 8.516212 2.161390 9.973721 6.026520 41 H 5.584053 9.420632 2.144255 9.811979 5.308941 42 H 1.080325 6.935637 4.875533 8.213670 3.150650 43 H 7.626889 1.079885 9.814546 2.942674 8.520651 44 H 3.135550 8.553147 5.900951 8.605803 1.080411 45 H 9.184352 2.744549 11.344309 2.162202 9.659408 46 H 7.222174 4.025526 8.807355 2.146585 6.913935 47 H 10.899289 5.074796 13.184723 3.404352 11.000531 48 H 9.327128 5.884775 11.093233 3.404991 8.707574 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803832 6.149354 8.073743 7.527822 8.391052 33 H 5.757600 4.828434 6.832258 6.067033 6.965612 34 H 7.023563 6.362702 8.230842 7.672795 8.517518 35 H 6.212412 4.762305 7.163780 5.942874 7.048836 36 H 7.669830 6.423075 8.738900 7.661759 8.736549 37 H 6.492493 5.654646 7.606938 6.901274 7.786390 38 H 6.948227 5.177914 7.789915 6.254271 7.489530 39 H 8.782822 6.971207 9.663832 8.044079 9.336604 40 H 11.151027 10.207429 12.381743 11.535255 12.558787 41 H 11.193723 9.449259 12.122589 10.524520 11.819423 42 H 9.271002 8.448595 10.383653 9.653998 10.558306 43 H 2.929449 4.299339 4.257878 5.300037 5.282875 44 H 9.812789 8.162373 10.524525 8.998529 10.153353 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280003 3.311362 0.000000 34 H 9.881825 2.593474 1.778241 0.000000 35 H 8.298181 3.058454 4.283878 4.731157 0.000000 36 H 10.024251 2.492571 4.743948 4.530548 1.775879 37 H 9.105285 2.474347 4.898133 4.856639 1.774418 38 H 8.656548 4.034874 2.572729 3.479123 3.481583 39 H 10.487012 4.307078 4.508513 4.617228 3.520232 40 H 13.918218 4.511746 6.141409 4.678048 6.461723 41 H 12.964777 5.797376 6.571422 6.157464 5.546192 42 H 11.838546 4.756461 3.632031 2.540594 6.742334 43 H 6.622787 5.156423 4.671928 5.293529 5.938732 44 H 11.138772 6.907508 4.774812 5.187908 7.120420 45 H 4.583627 6.828196 6.012209 7.076415 6.644680 46 H 4.597344 5.589873 4.283480 5.827754 3.960743 47 H 2.675814 8.947574 7.746797 9.088841 8.163854 48 H 2.675812 8.059999 6.517817 8.175871 6.188181 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815737 0.000000 39 H 3.152695 4.691582 2.393513 0.000000 40 H 4.970403 6.179282 6.022932 4.948349 0.000000 41 H 4.520317 6.286941 4.733636 2.493933 4.298068 42 H 6.245949 7.042936 4.522040 5.253979 4.318952 43 H 6.830349 5.623622 6.644737 8.319426 9.355966 44 H 7.183453 8.308056 3.708326 4.557422 6.825453 45 H 7.949728 6.655158 7.500143 9.294535 11.201781 46 H 5.631614 5.100225 4.219375 5.944358 9.440629 47 H 9.706819 8.492889 8.836168 10.724666 13.291492 48 H 7.932185 7.348989 6.309695 8.009347 11.864029 41 42 43 44 45 41 H 0.000000 42 H 6.041809 0.000000 43 H 10.463835 7.606691 0.000000 44 H 5.539522 4.166574 9.360715 0.000000 45 H 11.637236 9.364763 2.295241 10.334947 0.000000 46 H 8.426134 7.828076 4.765986 7.323369 4.294927 47 H 13.175605 11.237182 4.714640 11.497319 2.454825 48 H 10.460088 10.014959 6.315969 8.904780 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627172 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9233251996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8812085152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 798. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3594 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 798. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000520 -0.000003535 -0.000002414 2 9 0.000000369 -0.000002194 -0.000000472 3 9 -0.000000440 0.000002033 0.000000449 4 8 -0.000000180 0.000002007 0.000000605 5 7 0.000000028 -0.000001127 0.000003008 6 7 0.000000109 -0.000000295 -0.000001564 7 7 0.000000289 0.000000566 0.000004062 8 7 0.000000161 -0.000000800 0.000005627 9 7 -0.000000380 0.000001939 -0.000000564 10 6 -0.000000189 0.000000211 0.000000316 11 6 0.000000013 -0.000000298 -0.000001716 12 6 0.000000285 -0.000001386 0.000001344 13 6 -0.000000223 0.000000767 0.000000196 14 6 -0.000000242 0.000001082 -0.000003108 15 6 0.000000178 -0.000001391 -0.000001723 16 6 0.000000193 -0.000000588 0.000000130 17 6 -0.000000384 0.000002415 0.000000616 18 6 0.000000199 -0.000001621 -0.000001862 19 6 -0.000000028 -0.000000158 -0.000000024 20 6 -0.000000548 0.000002865 0.000000684 21 6 0.000000536 -0.000001525 0.000004289 22 6 0.000000540 -0.000003156 -0.000002113 23 6 -0.000000119 0.000001512 0.000000392 24 6 0.000000080 -0.000000829 -0.000001607 25 6 -0.000000078 0.000000465 0.000005763 26 6 0.000000297 -0.000001693 -0.000002049 27 6 -0.000000204 0.000000849 -0.000000829 28 6 0.000000094 -0.000001145 -0.000001743 29 6 -0.000000284 0.000001597 -0.000000483 30 6 -0.000000107 0.000000659 -0.000001097 31 6 -0.000000189 0.000001322 -0.000000789 32 1 0.000000253 -0.000001424 -0.000002148 33 1 0.000000299 -0.000001491 0.000001594 34 1 0.000000457 -0.000002588 0.000001088 35 1 -0.000000445 0.000002166 -0.000002682 36 1 -0.000000351 0.000001738 -0.000003023 37 1 -0.000000211 0.000000699 -0.000004428 38 1 -0.000000221 0.000001775 0.000001903 39 1 -0.000000595 0.000003407 0.000000833 40 1 0.000000214 -0.000001168 -0.000000177 41 1 -0.000000730 0.000004225 0.000000956 42 1 0.000000511 -0.000002813 0.000003739 43 1 0.000000695 -0.000004341 -0.000002325 44 1 -0.000000152 0.000001598 0.000006574 45 1 0.000000494 -0.000003078 -0.000002619 46 1 -0.000000287 0.000001656 -0.000000441 47 1 0.000000286 -0.000001834 -0.000002158 48 1 -0.000000511 0.000002926 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006574 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000542 RMS 0.000000072 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 2.33D-10 DEPred=-9.59D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.17912829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987528D-03 Quartic linear search produced a step of -0.92422. Iteration 1 RMS(Cart)= 0.00004395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 -0.00000 3.29765 R2 3.24193 0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45179 0.00000 -0.00000 0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64663 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96071 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 0.00000 -0.00000 0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11085 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 -0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A76 2.09902 0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00001 -0.00001 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 0.00000 0.00001 3.12250 D5 -2.84318 0.00000 0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 0.00000 -0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 -0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 0.00000 -0.00000 0.00983 D10 -1.02794 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 0.00000 0.00000 1.05842 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 0.00000 0.00001 0.00001 1.97338 D14 -2.22345 -0.00000 0.00000 0.00001 0.00001 -2.22345 D15 -0.16033 0.00000 0.00000 0.00001 0.00001 -0.16032 D16 -0.01600 0.00000 0.00000 -0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00001 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 -0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 -0.00000 0.00001 0.00001 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00001 -3.12642 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 -0.00000 0.00000 -0.00000 -0.92119 D31 1.25050 -0.00000 -0.00000 0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 -0.00000 0.00000 -0.00000 -2.98703 D33 -2.99200 0.00000 -0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 -0.00000 -0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 -0.00000 0.00000 -0.00000 1.22534 D36 1.17484 0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93666 0.00000 -0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 -0.00000 0.00000 -0.00000 -3.07156 D49 0.06359 0.00000 -0.00001 0.00000 -0.00001 0.06358 D50 1.14876 -0.00000 -0.00001 0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00001 0.00001 -0.00001 -1.99929 D52 -0.96993 -0.00000 -0.00001 0.00000 -0.00001 -0.96994 D53 2.16521 -0.00000 -0.00001 0.00001 -0.00001 2.16520 D54 1.11856 0.00000 -0.00000 -0.00001 -0.00001 1.11855 D55 -0.98382 0.00000 -0.00001 -0.00001 -0.00001 -0.98383 D56 -3.07150 0.00000 -0.00001 -0.00001 -0.00001 -3.07151 D57 -1.07254 -0.00000 -0.00000 -0.00001 -0.00001 -1.07255 D58 3.10827 -0.00000 -0.00001 -0.00001 -0.00001 3.10826 D59 1.02059 -0.00000 -0.00001 -0.00001 -0.00001 1.02058 D60 -3.12415 0.00000 -0.00000 -0.00001 -0.00001 -3.12416 D61 1.05666 0.00000 -0.00000 -0.00001 -0.00001 1.05665 D62 -1.03102 0.00000 -0.00000 -0.00001 -0.00001 -1.03103 D63 1.92998 -0.00000 -0.00001 0.00001 -0.00000 1.92998 D64 -1.22228 -0.00000 -0.00001 0.00000 -0.00001 -1.22229 D65 -2.17097 0.00000 -0.00001 0.00001 -0.00000 -2.17097 D66 0.95995 0.00000 -0.00001 0.00000 -0.00001 0.95994 D67 -0.10476 -0.00000 -0.00001 0.00001 -0.00000 -0.10477 D68 3.02615 -0.00000 -0.00001 0.00000 -0.00001 3.02615 D69 -0.00454 0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 -0.00001 0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00001 -0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 0.00000 0.00001 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92633 0.00000 -0.00006 -0.00001 -0.00007 -2.92641 D90 0.21689 0.00000 -0.00006 -0.00001 -0.00007 0.21681 D91 0.22992 0.00000 -0.00007 -0.00001 -0.00008 0.22984 D92 -2.91004 0.00000 -0.00007 -0.00002 -0.00008 -2.91012 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13066 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 -0.00000 0.00000 -0.00000 -3.11920 D105 3.13283 0.00000 -0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00620 D107 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13698 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13381 0.00000 0.00000 -0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.753324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701247 2.596194 2 9 0 -3.549690 -1.000000 1.766473 3 9 0 -6.991845 -0.956902 -1.399052 4 8 0 -0.814833 0.236562 -1.265591 5 7 0 -2.119273 2.019136 0.700728 6 7 0 1.555794 -1.052654 0.249851 7 7 0 -1.848998 2.725786 -0.421531 8 7 0 -3.658858 3.572144 0.623533 9 7 0 8.633226 0.990161 -1.670530 10 6 0 -1.514164 -0.222336 -0.134552 11 6 0 -0.878702 -1.580812 0.288839 12 6 0 -1.367258 0.817531 1.004083 13 6 0 -2.998765 -0.433019 -0.467696 14 6 0 -0.818945 -2.561818 -0.886538 15 6 0 0.489520 -1.408345 0.897821 16 6 0 -3.943043 -0.806185 0.487303 17 6 0 -3.470912 -0.247401 -1.767013 18 6 0 2.659053 -0.984239 1.074818 19 6 0 -5.286131 -0.988517 0.208100 20 6 0 -4.810064 -0.419717 -2.100293 21 6 0 -3.203882 2.529750 1.300554 22 6 0 2.417618 -1.300335 2.383220 23 6 0 -5.695383 -0.787372 -1.100700 24 6 0 3.954111 -0.573985 0.498411 25 6 0 -2.799342 3.644601 -0.421930 26 6 0 5.152282 -0.726488 1.207371 27 6 0 3.990575 -0.017143 -0.785873 28 6 0 6.357723 -0.323830 0.655604 29 6 0 5.190617 0.387018 -1.349212 30 6 0 6.379810 0.236043 -0.627281 31 6 0 7.626016 0.652818 -1.204359 32 1 0 -1.530175 -1.997610 1.061702 33 1 0 -0.313118 1.081639 1.107634 34 1 0 -1.735312 0.429372 1.952651 35 1 0 -0.160352 -2.178828 -1.666829 36 1 0 -1.815107 -2.714633 -1.308442 37 1 0 -0.436362 -3.527024 -0.546676 38 1 0 -1.012766 1.183359 -1.366043 39 1 0 -2.758116 0.033497 -2.532426 40 1 0 -5.983030 -1.275057 0.985212 41 1 0 -5.163961 -0.273191 -3.113419 42 1 0 -3.613241 2.120625 2.212773 43 1 0 3.102534 -1.307169 3.218083 44 1 0 -2.866959 4.390574 -1.200544 45 1 0 5.152776 -1.174009 2.194966 46 1 0 3.064309 0.096944 -1.336236 47 1 0 7.280711 -0.446700 1.210554 48 1 0 5.210294 0.819822 -2.342939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755398 4.676627 0.000000 4 O 4.599861 4.266374 6.292666 0.000000 5 N 5.073733 3.506721 6.083407 2.957286 0.000000 6 N 2.560113 5.326245 8.705756 3.094917 4.810956 7 N 5.960615 4.643404 6.400516 2.824566 1.353465 8 N 7.159244 4.714099 5.975944 4.773194 2.188177 9 N 9.348031 12.813945 15.748256 9.486711 11.058837 10 C 3.851052 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107237 6.372500 2.392317 3.829920 12 C 3.663055 2.940691 6.368645 2.407098 1.449622 13 C 5.014810 2.369916 4.133590 2.419615 2.855133 14 C 3.920872 4.115180 6.398681 2.823938 5.019502 15 C 1.745042 4.151689 7.839021 3.014533 4.311875 16 C 5.234255 1.352246 3.588348 3.734388 3.369588 17 C 6.251326 3.613605 3.610506 2.745979 3.613013 18 C 2.534342 6.247170 9.962962 4.362998 5.656200 19 C 6.542596 2.333214 2.343799 4.864678 4.395184 20 C 7.400050 4.108181 2.353821 4.133921 4.586293 21 C 5.942884 3.577122 5.813198 4.189435 1.340483 22 C 1.715557 6.006609 10.146995 5.111224 5.867968 23 C 7.497712 3.587464 1.341106 4.989529 4.889806 24 C 3.981611 7.622106 11.115797 5.148933 6.606905 25 C 7.097815 5.188878 6.301244 4.032961 2.089257 26 C 4.705623 8.724203 12.422815 6.530655 7.789136 27 C 4.968947 8.020978 11.039596 4.835953 6.609588 28 C 6.079612 9.992400 13.521588 7.446514 8.794940 29 C 6.287207 9.382126 12.256467 6.007916 7.765343 30 C 6.759439 10.288480 13.446928 7.222902 8.785068 31 C 8.190474 11.681355 14.707514 8.451328 10.023314 32 H 2.775272 2.360163 6.080150 3.304471 4.075731 33 H 3.334480 3.904189 7.419199 2.568670 2.075251 34 H 3.346090 2.317269 6.386455 3.352840 2.059632 35 H 4.387987 4.966369 6.945078 2.534452 5.202461 36 H 4.787576 3.924774 5.467764 3.116398 5.151490 37 H 3.827542 4.629181 7.092703 3.850280 5.928582 38 H 5.212905 4.584288 6.350684 0.972467 2.488859 39 H 6.458471 4.491685 4.493315 2.328617 3.847618 40 H 6.949009 2.570441 2.608380 5.836212 5.085397 41 H 8.352870 5.191096 2.597629 4.752813 5.391902 42 H 5.822979 3.153018 5.825068 4.845595 2.128032 43 H 2.452439 6.815689 11.105724 6.150788 6.683460 44 H 8.043859 6.190929 6.756448 4.633711 3.130110 45 H 4.439280 8.714746 12.667119 7.041130 8.081559 46 H 4.898217 7.387494 10.111417 3.882296 5.891821 47 H 6.780239 10.858765 14.518133 8.493290 9.731390 48 H 7.108258 9.845625 12.366885 6.148416 8.026506 6 7 8 9 10 6 N 0.000000 7 N 5.130299 0.000000 8 N 6.980043 2.254789 0.000000 9 N 7.612555 10.698103 12.768112 0.000000 10 C 3.203410 2.980922 4.424080 10.334356 0.000000 11 C 2.491434 4.471341 5.864661 10.046184 1.558374 12 C 3.551154 2.430203 3.603352 10.353407 1.548998 13 C 4.652185 3.361866 4.203312 11.780300 1.536037 14 C 3.034525 5.407032 6.926103 10.127919 2.553818 15 C 1.297429 4.929543 6.487646 8.869566 2.546991 16 C 5.509477 4.205451 4.389656 12.885870 2.574302 17 C 5.475760 3.644279 4.509873 12.167622 2.548415 18 C 1.379286 6.027095 7.802582 6.864833 4.411215 19 C 6.842353 5.099643 4.860064 14.184248 3.864217 20 C 6.815272 4.634689 4.967842 13.523849 3.842662 21 C 6.049141 2.199935 1.323611 12.301008 3.533929 22 C 2.314162 6.502330 7.985056 7.766147 4.791677 23 C 7.380646 5.253402 5.111340 14.449684 4.328429 24 C 2.458217 6.738758 8.669680 5.389339 5.516007 25 C 6.440707 1.321883 1.355364 11.802909 4.085031 26 C 3.736034 7.974298 9.821166 4.831787 6.818829 27 C 2.841332 6.461967 8.566402 4.832337 5.546935 28 C 4.873842 8.821034 10.747629 3.509329 7.912095 29 C 4.223932 7.475735 9.609889 3.509783 6.841112 30 C 5.069638 8.599676 10.652181 2.595178 7.922608 31 C 6.470777 9.730668 11.798815 1.159995 9.244094 32 H 3.327950 4.961058 5.978750 10.940136 2.140765 33 H 2.963753 2.720384 4.198922 9.368225 2.164692 34 H 3.990903 3.305023 3.917091 10.997659 2.197736 35 H 2.808396 5.334560 7.110484 9.347166 2.829937 36 H 4.068591 5.512342 6.830484 11.091631 2.771304 37 H 3.275003 6.411617 7.883657 10.194382 3.500352 38 H 3.769399 1.992604 4.082464 9.652730 1.934929 39 H 5.246962 3.539886 4.826327 11.463889 2.713423 40 H 7.577868 5.922490 5.387759 15.027279 4.725764 41 H 7.554751 5.218152 5.569268 13.929836 4.711396 42 H 6.375083 3.227743 2.152829 12.897051 3.924987 43 H 3.356721 7.350454 8.732457 7.730771 5.807833 44 H 7.161922 2.101101 2.150392 12.001581 4.923956 45 H 4.091023 8.430853 10.131153 5.633758 7.126038 46 H 2.472421 5.646953 7.817844 5.649994 4.744302 47 H 5.836506 9.802038 11.669185 3.492065 8.899971 48 H 4.856346 7.560298 9.748697 3.492508 7.154118 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910894 3.075520 0.000000 15 C 1.507526 2.900593 3.870921 2.495299 0.000000 16 C 3.166957 3.088395 1.393893 3.837925 4.492075 17 C 3.567081 3.638463 1.394848 3.628318 4.912652 18 C 3.672789 4.411640 5.890170 4.293267 2.217672 19 C 4.447781 4.387819 2.448943 4.860993 5.831819 20 C 4.744649 4.798004 2.438515 4.689437 6.168603 21 C 4.829777 2.528394 3.456412 6.032856 5.414056 22 C 3.915460 4.551117 6.182003 4.770534 2.436316 23 C 5.075508 5.073312 2.792492 5.193666 6.529374 24 C 4.941023 5.523495 7.021091 5.352721 3.585955 25 C 5.612396 3.475155 4.082751 6.531268 6.171760 26 C 6.160060 6.702964 8.326556 6.588509 4.722510 27 C 5.225891 5.710254 7.008928 5.442150 4.126458 28 C 7.353935 7.816615 9.424308 7.674070 5.972490 29 C 6.587276 6.980621 8.277410 6.710033 5.511153 30 C 7.538318 7.938296 9.403764 7.727698 6.302814 31 C 8.919023 9.261929 10.705498 9.041696 7.719918 32 H 1.093368 2.820440 2.635101 2.149375 2.110274 33 H 2.842351 1.091645 3.462449 4.184180 2.624552 34 H 2.746432 1.088995 2.863235 4.224682 3.072417 35 H 2.167554 4.191487 3.541519 1.090542 2.755614 36 H 2.171109 4.245530 2.704378 1.092563 3.447505 37 H 2.163675 4.706015 4.018086 1.092474 2.726284 38 H 3.224476 2.424251 2.713649 3.780719 3.754846 39 H 3.754694 3.880218 2.130412 3.633867 4.938891 40 H 5.160676 5.068000 3.424297 5.641539 6.474512 41 H 5.625716 5.706001 3.422495 5.392214 7.024277 42 H 4.987971 2.864162 3.752811 6.272087 5.569145 43 H 4.950312 5.421733 7.181570 5.813781 3.495954 44 H 6.467525 4.458265 4.880727 7.254565 7.021151 45 H 6.338575 6.920641 8.607348 6.861714 4.845972 46 H 4.582911 5.063114 6.147852 4.727674 3.726452 47 H 8.289258 8.742327 10.415581 8.629945 6.866064 48 H 7.054443 7.380159 8.513212 7.064581 6.144343 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630577 6.796720 0.000000 19 C 1.383866 2.783045 7.992319 0.000000 20 C 2.756218 1.390718 8.135584 2.424634 0.000000 21 C 3.512292 4.146545 6.839085 4.231715 4.779638 22 C 6.655576 7.280652 1.367525 8.011000 8.550834 23 C 2.364911 2.384075 8.635291 1.385967 1.384972 24 C 7.900575 7.769799 1.475712 9.254090 9.142638 25 C 4.684470 4.172282 7.311668 5.295927 4.835141 26 C 9.124132 9.134329 2.510019 10.489407 10.501575 27 C 8.073776 7.529240 2.484028 9.380236 8.907357 28 C 10.313426 10.123091 3.780481 11.671392 11.503200 29 C 9.392565 8.694776 3.763653 10.680804 10.061241 30 C 10.435029 9.928213 4.269690 11.759744 11.305443 31 C 11.782764 11.147591 5.704850 13.092462 12.514356 32 H 2.751611 3.851145 4.310073 3.981722 4.821372 33 H 4.138242 4.472316 3.619770 5.461279 5.724281 34 H 2.923683 4.160076 4.698865 4.202640 5.157655 35 H 4.564339 3.834091 4.110075 5.586216 4.990209 36 H 3.375646 3.006528 5.356520 4.162617 3.855312 37 H 4.557290 4.631808 4.321642 5.525755 5.585548 38 H 3.997461 2.872339 4.913099 5.045454 4.186698 39 H 3.350802 1.082976 6.587391 3.865986 2.145374 40 H 2.151581 3.865431 8.647439 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413537 4.633195 7.090613 4.060054 5.146675 43 H 7.572866 8.317721 2.212362 8.918029 9.575066 44 H 5.568940 4.711312 8.037581 6.063933 5.265369 45 H 9.262037 9.535400 2.740327 10.627926 10.875494 46 H 7.296843 6.558449 2.673269 8.561135 7.928207 47 H 11.252776 11.158092 4.654792 12.618399 12.535919 48 H 9.717908 8.765500 4.630823 10.952297 10.099648 21 22 23 24 25 21 C 0.000000 22 C 6.887887 0.000000 23 C 4.793422 8.844299 0.000000 24 C 7.843052 2.537892 9.783426 0.000000 25 C 2.091290 7.716083 5.337619 8.015774 0.000000 26 C 8.968681 3.031552 11.090660 1.400534 9.218967 27 C 7.912019 3.763499 9.721634 1.400282 7.722940 28 C 9.999158 4.411648 12.189210 2.421701 10.037996 29 C 9.059811 4.946487 10.951984 2.422022 8.678199 30 C 10.041154 5.207930 12.127728 2.794162 9.793735 31 C 11.273160 6.619134 13.399424 4.229345 10.874330 32 H 4.832736 4.221098 4.846609 5.693979 5.970469 33 H 3.238944 3.841594 6.110542 4.617520 3.884540 34 H 2.644526 4.519303 5.146415 5.957438 4.136241 35 H 6.343433 4.880633 5.735262 4.918596 6.513553 36 H 6.019892 5.791767 4.337515 6.413343 6.495728 37 H 6.910567 4.656998 5.955665 5.393412 7.551916 38 H 3.704658 5.656257 5.087346 5.588767 3.184481 39 H 4.595837 7.261605 3.369154 7.389790 4.182818 40 H 4.722252 8.516217 2.161390 9.973728 6.026521 41 H 5.584044 9.420637 2.144255 9.811984 5.308920 42 H 1.080325 6.935653 4.875538 8.213694 3.150649 43 H 7.626909 1.079885 9.814552 2.942678 8.520672 44 H 3.135550 8.553162 5.900939 8.605830 1.080411 45 H 9.184309 2.744537 11.344314 2.162203 9.659364 46 H 7.222286 4.025537 8.807366 2.146585 6.914060 47 H 10.899268 5.074792 13.184725 3.404353 11.000510 48 H 9.327231 5.884784 11.093242 3.404991 8.707693 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385928 2.426258 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454139 1.435183 32 H 6.803837 6.149347 8.073746 7.527816 8.391050 33 H 5.757592 4.828506 6.832261 6.067099 6.965647 34 H 7.023560 6.362756 8.230847 7.672847 8.517547 35 H 6.212439 4.762264 7.163798 5.942837 7.048828 36 H 7.669847 6.423043 8.738911 7.661728 8.736540 37 H 6.492505 5.654578 7.606938 6.901209 7.786357 38 H 6.948222 5.177956 7.789915 6.254311 7.489550 39 H 8.782827 6.971216 9.663836 8.044087 9.336610 40 H 11.151029 10.207443 12.381746 11.535268 12.558796 41 H 11.193729 9.449263 12.122594 10.524523 11.819426 42 H 9.270991 8.448665 10.383653 9.654069 10.558343 43 H 2.929440 4.299354 4.257875 5.300051 5.282884 44 H 9.812778 8.162457 10.524526 8.998617 10.153398 45 H 1.084259 3.402124 2.131745 3.872910 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797736 0.000000 33 H 8.280039 3.311362 0.000000 34 H 9.881857 2.593476 1.778241 0.000000 35 H 8.298169 3.058454 4.283880 4.731157 0.000000 36 H 10.024239 2.492567 4.743952 4.530548 1.775879 37 H 9.105249 2.474351 4.898133 4.856642 1.774418 38 H 8.656568 4.034875 2.572728 3.479122 3.481577 39 H 10.487017 4.307085 4.508509 4.617224 3.520230 40 H 13.918227 4.511746 6.141409 4.678047 6.461711 41 H 12.964780 5.797384 6.571418 6.157459 5.546186 42 H 11.838587 4.756468 3.632029 2.540594 6.742333 43 H 6.622796 5.156421 4.671946 5.293547 5.938735 44 H 11.138823 6.907507 4.774813 5.187908 7.120407 45 H 4.583626 6.828209 6.012173 7.076390 6.644730 46 H 4.597343 5.589861 4.283589 5.827833 3.960664 47 H 2.675814 8.947580 7.746783 9.088832 8.163885 48 H 2.675812 8.059989 6.517904 8.175939 6.188122 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980126 4.815735 0.000000 39 H 3.152716 4.691594 2.393507 0.000000 40 H 4.970393 6.179285 6.022933 4.948348 0.000000 41 H 4.520332 6.286954 4.733633 2.493932 4.298068 42 H 6.245955 7.042943 4.522041 5.253975 4.318966 43 H 6.830342 5.623606 6.644744 8.319432 9.355972 44 H 7.183454 8.308051 3.708322 4.557399 6.825453 45 H 7.949766 6.655203 7.500124 9.294542 11.201780 46 H 5.631557 5.100121 4.219446 5.944369 9.440648 47 H 9.706842 8.492907 8.836159 10.724670 13.291492 48 H 7.932138 7.348901 6.309751 8.009355 11.864046 41 42 43 44 45 41 H 0.000000 42 H 6.041805 0.000000 43 H 10.463841 7.606711 0.000000 44 H 5.539496 4.166573 9.360737 0.000000 45 H 11.637245 9.364720 2.295210 10.334903 0.000000 46 H 8.426138 7.828181 4.766006 7.323498 4.294927 47 H 13.175610 11.237161 4.714630 11.497297 2.454822 48 H 10.460089 10.015056 6.315988 8.904906 4.956939 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478155 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9222688373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8801521882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2286 2030. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 815 242. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000493 -0.000003575 -0.000002462 2 9 0.000000380 -0.000002271 -0.000000486 3 9 -0.000000427 0.000002003 0.000000452 4 8 -0.000000232 0.000001837 0.000000631 5 7 0.000000244 -0.000000944 0.000003113 6 7 -0.000000008 -0.000000629 -0.000001557 7 7 -0.000000021 0.000000524 0.000004210 8 7 0.000000108 -0.000000680 0.000005673 9 7 -0.000000373 0.000001927 -0.000000556 10 6 -0.000000167 0.000000110 0.000000302 11 6 0.000000094 -0.000000193 -0.000001618 12 6 0.000000323 -0.000001363 0.000001433 13 6 -0.000000278 0.000000848 0.000000190 14 6 -0.000000225 0.000001036 -0.000003122 15 6 0.000000255 -0.000001319 -0.000001864 16 6 0.000000188 -0.000000465 0.000000021 17 6 -0.000000322 0.000002248 0.000000685 18 6 0.000000238 -0.000001634 -0.000001938 19 6 0.000000019 -0.000000184 0.000000015 20 6 -0.000000517 0.000002876 0.000000680 21 6 0.000000497 -0.000001741 0.000004200 22 6 0.000000472 -0.000002937 -0.000002015 23 6 -0.000000183 0.000001566 0.000000412 24 6 0.000000078 -0.000000718 -0.000001553 25 6 0.000000126 0.000000506 0.000005599 26 6 0.000000340 -0.000002055 -0.000002176 27 6 -0.000000249 0.000001191 -0.000000707 28 6 0.000000110 -0.000001079 -0.000001692 29 6 -0.000000327 0.000001576 -0.000000561 30 6 -0.000000077 0.000000626 -0.000001072 31 6 -0.000000182 0.000001360 -0.000000819 32 1 0.000000216 -0.000001336 -0.000002178 33 1 0.000000265 -0.000001519 0.000001624 34 1 0.000000499 -0.000002581 0.000001036 35 1 -0.000000423 0.000002137 -0.000002672 36 1 -0.000000365 0.000001769 -0.000003057 37 1 -0.000000254 0.000000678 -0.000004432 38 1 -0.000000251 0.000001845 0.000001887 39 1 -0.000000598 0.000003384 0.000000817 40 1 0.000000192 -0.000001163 -0.000000178 41 1 -0.000000739 0.000004227 0.000000942 42 1 0.000000535 -0.000002846 0.000003790 43 1 0.000000716 -0.000004321 -0.000002291 44 1 -0.000000158 0.000001651 0.000006564 45 1 0.000000494 -0.000003082 -0.000002641 46 1 -0.000000280 0.000001618 -0.000000451 47 1 0.000000278 -0.000001826 -0.000002163 48 1 -0.000000507 0.000002916 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000062 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -2.39D-10 DEPred=-4.75D-11 R= 5.02D+00 Trust test= 5.02D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.14872940D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987526D-03 Quartic linear search produced a step of -0.06294. Iteration 1 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 -0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64663 0.00000 -0.00000 0.00000 0.00000 2.64663 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20546 0.00000 -0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11085 0.00000 0.00000 -0.00000 0.00000 2.11085 A59 2.25128 0.00000 -0.00000 0.00000 -0.00000 2.25128 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 -0.00000 -0.00000 -0.00000 3.12250 D5 -2.84318 0.00000 0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 -0.00000 -0.00000 -0.00000 -0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 -0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 -0.00000 -0.00000 0.00000 0.00000 -1.02794 D11 1.05842 -0.00000 -0.00000 0.00000 0.00000 1.05842 D12 3.12154 0.00000 -0.00000 0.00000 0.00000 3.12154 D13 1.97338 -0.00000 -0.00000 0.00000 0.00000 1.97339 D14 -2.22345 -0.00000 -0.00000 0.00000 0.00000 -2.22344 D15 -0.16032 0.00000 -0.00000 0.00000 0.00000 -0.16032 D16 -0.01599 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11910 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12642 0.00000 0.00000 -0.00000 0.00000 -3.12642 D24 -0.00075 -0.00000 -0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 -0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22534 0.00000 0.00000 -0.00000 -0.00000 1.22534 D36 1.17484 0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93666 0.00000 0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 0.00000 0.00000 -0.00000 -0.00000 -0.89101 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06358 0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14876 -0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99929 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16520 0.00000 0.00000 0.00000 0.00000 2.16520 D54 1.11855 0.00000 0.00000 -0.00001 -0.00001 1.11854 D55 -0.98383 0.00000 0.00000 -0.00001 -0.00001 -0.98384 D56 -3.07151 0.00000 0.00000 -0.00001 -0.00001 -3.07152 D57 -1.07255 0.00000 0.00000 -0.00001 -0.00001 -1.07255 D58 3.10826 0.00000 0.00000 -0.00001 -0.00001 3.10825 D59 1.02058 0.00000 0.00000 -0.00001 -0.00001 1.02057 D60 -3.12416 0.00000 0.00000 -0.00001 -0.00001 -3.12416 D61 1.05665 0.00000 0.00000 -0.00001 -0.00001 1.05664 D62 -1.03103 0.00000 0.00000 -0.00001 -0.00001 -1.03104 D63 1.92998 0.00000 0.00000 0.00000 0.00000 1.92999 D64 -1.22229 0.00000 0.00000 0.00001 0.00001 -1.22228 D65 -2.17097 0.00000 0.00000 0.00001 0.00001 -2.17097 D66 0.95994 0.00000 0.00000 0.00001 0.00001 0.95995 D67 -0.10477 0.00000 0.00000 0.00000 0.00000 -0.10476 D68 3.02615 0.00000 0.00000 0.00001 0.00001 3.02615 D69 -0.00454 0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12335 0.00000 0.00000 0.00000 0.00000 -3.12335 D87 3.13045 -0.00000 -0.00000 0.00000 0.00000 3.13045 D88 0.00410 0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92641 0.00000 0.00000 0.00000 0.00001 -2.92640 D90 0.21681 0.00000 0.00000 0.00000 0.00001 0.21682 D91 0.22984 0.00000 0.00001 0.00000 0.00001 0.22985 D92 -2.91012 0.00000 0.00001 0.00000 0.00001 -2.91011 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13066 0.00000 0.00000 -0.00000 -0.00000 -3.13066 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11920 0.00000 0.00000 -0.00000 0.00000 -3.11920 D105 3.13283 -0.00000 -0.00000 0.00000 0.00000 3.13283 D106 -0.00620 -0.00000 -0.00000 0.00000 0.00000 -0.00620 D107 -0.00718 0.00000 -0.00000 0.00000 0.00000 -0.00718 D108 3.13698 -0.00000 -0.00000 -0.00000 -0.00000 3.13698 D109 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 0.00000 -0.00000 3.12349 D112 -0.01140 -0.00000 -0.00000 0.00000 0.00000 -0.01140 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13381 -0.00000 -0.00000 0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 -0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.092579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701254 2.596194 2 9 0 -3.549691 -0.999992 1.766474 3 9 0 -6.991844 -0.956899 -1.399054 4 8 0 -0.814829 0.236559 -1.265590 5 7 0 -2.119268 2.019134 0.700726 6 7 0 1.555792 -1.052655 0.249853 7 7 0 -1.848994 2.725782 -0.421534 8 7 0 -3.658851 3.572145 0.623531 9 7 0 8.633220 0.990171 -1.670530 10 6 0 -1.514163 -0.222338 -0.134552 11 6 0 -0.878704 -1.580814 0.288842 12 6 0 -1.367255 0.817529 1.004082 13 6 0 -2.998764 -0.433018 -0.467697 14 6 0 -0.818949 -2.561824 -0.886533 15 6 0 0.489519 -1.408349 0.897822 16 6 0 -3.943043 -0.806179 0.487302 17 6 0 -3.470910 -0.247404 -1.767015 18 6 0 2.659052 -0.984241 1.074818 19 6 0 -5.286131 -0.988511 0.208099 20 6 0 -4.810061 -0.419720 -2.100295 21 6 0 -3.203875 2.529752 1.300553 22 6 0 2.417618 -1.300339 2.383220 23 6 0 -5.695382 -0.787370 -1.100702 24 6 0 3.954109 -0.573984 0.498412 25 6 0 -2.799337 3.644599 -0.421934 26 6 0 5.152281 -0.726494 1.207367 27 6 0 3.990571 -0.017132 -0.785868 28 6 0 6.357721 -0.323834 0.655600 29 6 0 5.190612 0.387031 -1.349208 30 6 0 6.379806 0.236049 -0.627281 31 6 0 7.626011 0.652826 -1.204359 32 1 0 -1.530177 -1.997609 1.061705 33 1 0 -0.313114 1.081636 1.107633 34 1 0 -1.735309 0.429371 1.952650 35 1 0 -0.160359 -2.178835 -1.666828 36 1 0 -1.815113 -2.714642 -1.308433 37 1 0 -0.436363 -3.527028 -0.546669 38 1 0 -1.012762 1.183356 -1.366043 39 1 0 -2.758113 0.033490 -2.532428 40 1 0 -5.983031 -1.275048 0.985211 41 1 0 -5.163957 -0.273197 -3.113422 42 1 0 -3.613233 2.120629 2.212773 43 1 0 3.102534 -1.307172 3.218083 44 1 0 -2.866955 4.390571 -1.200549 45 1 0 5.152777 -1.174023 2.194958 46 1 0 3.064303 0.096960 -1.336228 47 1 0 7.280711 -0.446709 1.210547 48 1 0 5.210286 0.819842 -2.342931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447625 0.000000 3 F 8.755399 4.676627 0.000000 4 O 4.599861 4.266373 6.292668 0.000000 5 N 5.073736 3.506715 6.083407 2.957285 0.000000 6 N 2.560113 5.326244 8.705754 3.094913 4.810951 7 N 5.960618 4.643397 6.400514 2.824563 1.353465 8 N 7.159247 4.714093 5.975946 4.773193 2.188177 9 N 9.348031 12.813941 15.748251 9.486704 11.058826 10 C 3.851054 2.891716 5.669527 1.406735 2.467395 11 C 2.834481 3.107238 6.372499 2.392318 3.829919 12 C 3.663058 2.940689 6.368646 2.407096 1.449622 13 C 5.014812 2.369916 4.133590 2.419615 2.855131 14 C 3.920869 4.115181 6.398678 2.823942 5.019501 15 C 1.745041 4.151690 7.839020 3.014532 4.311874 16 C 5.234258 1.352246 3.588348 3.734389 3.369584 17 C 6.251327 3.613604 3.610506 2.745981 3.613015 18 C 2.534342 6.247170 9.962960 4.362994 5.656196 19 C 6.542598 2.333214 2.343800 4.864678 4.395182 20 C 7.400051 4.108181 2.353821 4.133923 4.586294 21 C 5.942886 3.577116 5.813202 4.189435 1.340483 22 C 1.715557 6.006610 10.146995 5.111221 5.867966 23 C 7.497714 3.587464 1.341106 4.989531 4.889806 24 C 3.981611 7.622105 11.115794 5.148927 6.606898 25 C 7.097817 5.188871 6.301243 4.032959 2.089257 26 C 4.705624 8.724204 12.422813 6.530650 7.789133 27 C 4.968947 8.020973 11.039592 4.835944 6.609574 28 C 6.079612 9.992400 13.521585 7.446508 8.794935 29 C 6.287207 9.382121 12.256462 6.007907 7.765329 30 C 6.759439 10.288477 13.446924 7.222895 8.785058 31 C 8.190474 11.681352 14.707509 8.451320 10.023304 32 H 2.775271 2.360164 6.080149 3.304472 4.075728 33 H 3.334483 3.904187 7.419200 2.568669 2.075251 34 H 3.346093 2.317266 6.386456 3.352839 2.059632 35 H 4.387988 4.966367 6.945071 2.534453 5.202459 36 H 4.787572 3.924772 5.467761 3.116407 5.151492 37 H 3.827535 4.629185 7.092704 3.850282 5.928581 38 H 5.212907 4.584286 6.350684 0.972467 2.488858 39 H 6.458471 4.491685 4.493315 2.328619 3.847621 40 H 6.949011 2.570441 2.608380 5.836212 5.085394 41 H 8.352871 5.191095 2.597629 4.752815 5.391905 42 H 5.822980 3.153014 5.825074 4.845596 2.128032 43 H 2.452439 6.815690 11.105724 6.150785 6.683458 44 H 8.043862 6.190922 6.756445 4.633709 3.130110 45 H 4.439281 8.714748 12.667118 7.041126 8.081561 46 H 4.898216 7.387488 10.111412 3.882285 5.891803 47 H 6.780239 10.858765 14.518131 8.493284 9.731388 48 H 7.108257 9.845619 12.366878 6.148406 8.026488 6 7 8 9 10 6 N 0.000000 7 N 5.130294 0.000000 8 N 6.980038 2.254789 0.000000 9 N 7.612555 10.698092 12.768098 0.000000 10 C 3.203407 2.980920 4.424080 10.334350 0.000000 11 C 2.491434 4.471339 5.864659 10.046184 1.558374 12 C 3.551149 2.430203 3.603352 10.353399 1.548997 13 C 4.652183 3.361862 4.203311 11.780294 1.536038 14 C 3.034528 5.407032 6.926103 10.127924 2.553819 15 C 1.297429 4.929542 6.487645 8.869566 2.546991 16 C 5.509476 4.205446 4.389652 12.885865 2.574302 17 C 5.475757 3.644278 4.509877 12.167616 2.548415 18 C 1.379286 6.027091 7.802578 6.864833 4.411212 19 C 6.842351 5.099639 4.860062 14.184244 3.864217 20 C 6.815269 4.634689 4.967847 13.523843 3.842662 21 C 6.049136 2.199935 1.323611 12.300995 3.533928 22 C 2.314162 6.502329 7.985054 7.766148 4.791676 23 C 7.380644 5.253400 5.111341 14.449679 4.328429 24 C 2.458217 6.738751 8.669672 5.389339 5.516003 25 C 6.440702 1.321883 1.355364 11.802895 4.085029 26 C 3.736034 7.974296 9.821162 4.831787 6.818827 27 C 2.841333 6.461953 8.566386 4.832337 5.546928 28 C 4.873842 8.821029 10.747623 3.509329 7.912092 29 C 4.223932 7.475720 9.609872 3.509784 6.841105 30 C 5.069638 8.599666 10.652169 2.595178 7.922603 31 C 6.470777 9.730657 11.798802 1.159995 9.244089 32 H 3.327950 4.961055 5.978746 10.940137 2.140765 33 H 2.963747 2.720385 4.198922 9.368216 2.164691 34 H 3.990898 3.305023 3.917091 10.997651 2.197735 35 H 2.808402 5.334558 7.110483 9.347174 2.829936 36 H 4.068594 5.512346 6.830487 11.091638 2.771308 37 H 3.275004 6.411616 7.883658 10.194385 3.500353 38 H 3.769395 1.992601 4.082463 9.652721 1.934929 39 H 5.246959 3.539888 4.826333 11.463882 2.713424 40 H 7.577867 5.922485 5.387755 15.027275 4.725764 41 H 7.554748 5.218152 5.569274 13.929830 4.711396 42 H 6.375078 3.227743 2.152829 12.897039 3.924987 43 H 3.356721 7.350453 8.732455 7.730771 5.807832 44 H 7.161917 2.101101 2.150392 12.001568 4.923954 45 H 4.091022 8.430855 10.131154 5.633758 7.126037 46 H 2.472422 5.646933 7.817824 5.649994 4.744294 47 H 5.836505 9.802036 11.669182 3.492065 8.899968 48 H 4.856346 7.560279 9.748675 3.492508 7.154110 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910893 3.075521 0.000000 15 C 1.507526 2.900592 3.870921 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837925 4.492076 17 C 3.567080 3.638465 1.394848 3.628316 4.912652 18 C 3.672788 4.411635 5.890168 4.293269 2.217672 19 C 4.447781 4.387819 2.448943 4.860992 5.831819 20 C 4.744648 4.798006 2.438515 4.689435 6.168602 21 C 4.829776 2.528394 3.456412 6.032856 5.414055 22 C 3.915459 4.551115 6.182003 4.770534 2.436316 23 C 5.075508 5.073313 2.792492 5.193664 6.529374 24 C 4.941022 5.523489 7.021088 5.352725 3.585955 25 C 5.612395 3.475155 4.082747 6.531268 6.171759 26 C 6.160060 6.702961 8.326554 6.588509 4.722510 27 C 5.225891 5.710243 7.008922 5.442157 4.126459 28 C 7.353935 7.816611 9.424305 7.674072 5.972490 29 C 6.587276 6.980610 8.277404 6.710040 5.511153 30 C 7.538318 7.938288 9.403759 7.727702 6.302814 31 C 8.919023 9.261921 10.705493 9.041701 7.719918 32 H 1.093368 2.820437 2.635102 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184180 2.624551 34 H 2.746430 1.088995 2.863234 4.224680 3.072416 35 H 2.167554 4.191486 3.541516 1.090542 2.755617 36 H 2.171109 4.245531 2.704381 1.092563 3.447505 37 H 2.163675 4.706014 4.018088 1.092474 2.726282 38 H 3.224477 2.424251 2.713649 3.780723 3.754847 39 H 3.754693 3.880220 2.130412 3.633865 4.938890 40 H 5.160676 5.067999 3.424297 5.641538 6.474512 41 H 5.625714 5.706003 3.422495 5.392212 7.024276 42 H 4.987970 2.864161 3.752813 6.272088 5.569144 43 H 4.950312 5.421731 7.181570 5.813781 3.495954 44 H 6.467524 4.458265 4.880722 7.254565 7.021150 45 H 6.338574 6.920642 8.607348 6.861712 4.845972 46 H 4.582911 5.063100 6.147845 4.727685 3.726452 47 H 8.289257 8.742325 10.415579 8.629945 6.866064 48 H 7.054444 7.380146 8.513205 7.064591 6.144344 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630576 6.796718 0.000000 19 C 1.383866 2.783045 7.992318 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512290 4.146550 6.839080 4.231715 4.779643 22 C 6.655577 7.280651 1.367525 8.011001 8.550833 23 C 2.364911 2.384075 8.635289 1.385967 1.384972 24 C 7.900572 7.769795 1.475712 9.254088 9.142634 25 C 4.684464 4.172283 7.311664 5.295922 4.835142 26 C 9.124131 9.134325 2.510019 10.489406 10.501572 27 C 8.073772 7.529234 2.484028 9.380231 8.907352 28 C 10.313425 10.123087 3.780481 11.671390 11.503196 29 C 9.392559 8.694770 3.763653 10.680798 10.061234 30 C 10.435025 9.928208 4.269690 11.759740 11.305438 31 C 11.782760 11.147585 5.704851 13.092457 12.514350 32 H 2.751611 3.851145 4.310073 3.981722 4.821371 33 H 4.138241 4.472317 3.619765 5.461278 5.724282 34 H 2.923682 4.160077 4.698861 4.202640 5.157657 35 H 4.564336 3.834084 4.110081 5.586211 4.990201 36 H 3.375646 3.006530 5.356522 4.162615 3.855312 37 H 4.557293 4.631808 4.321641 5.525758 5.585549 38 H 3.997460 2.872341 4.913095 5.045454 4.186700 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647439 1.082440 3.409955 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413536 4.633201 7.090608 4.060056 5.146682 43 H 7.572867 8.317720 2.212362 8.918029 9.575066 44 H 5.568933 4.711312 8.037577 6.063927 5.265368 45 H 9.262038 9.535398 2.740327 10.627926 10.875492 46 H 7.296836 6.558442 2.673269 8.561129 7.928201 47 H 11.252775 11.158089 4.654792 12.618398 12.535916 48 H 9.717901 8.765492 4.630823 10.952290 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887884 0.000000 23 C 4.793426 8.844299 0.000000 24 C 7.843044 2.537893 9.783423 0.000000 25 C 2.091290 7.716081 5.337617 8.015766 0.000000 26 C 8.968677 3.031553 11.090658 1.400534 9.218964 27 C 7.912004 3.763499 9.721629 1.400282 7.722924 28 C 9.999152 4.411649 12.189207 2.421701 10.037990 29 C 9.059795 4.946487 10.951979 2.422022 8.678183 30 C 10.041143 5.207930 12.127723 2.794162 9.793724 31 C 11.273148 6.619135 13.399419 4.229345 10.874317 32 H 4.832733 4.221098 4.846609 5.693979 5.970465 33 H 3.238943 3.841592 6.110543 4.617513 3.884540 34 H 2.644525 4.519302 5.146416 5.957433 4.136241 35 H 6.343432 4.880637 5.735255 4.918603 6.513551 36 H 6.019895 5.791767 4.337513 6.413347 6.495731 37 H 6.910567 4.656995 5.955667 5.393413 7.551916 38 H 3.704658 5.656255 5.087347 5.588761 3.184479 39 H 4.595843 7.261603 3.369154 7.389786 4.182821 40 H 4.722250 8.516218 2.161390 9.973726 6.026516 41 H 5.584051 9.420636 2.144255 9.811980 5.308923 42 H 1.080325 6.935650 4.875543 8.213686 3.150650 43 H 7.626906 1.079885 9.814552 2.942678 8.520671 44 H 3.135550 8.553161 5.900936 8.605822 1.080411 45 H 9.184309 2.744539 11.344313 2.162203 9.659366 46 H 7.222267 4.025536 8.807360 2.146585 6.914039 47 H 10.899264 5.074793 13.184723 3.404353 11.000507 48 H 9.327211 5.884783 11.093235 3.404991 8.707671 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454139 1.435183 32 H 6.803837 6.149347 8.073746 7.527816 8.391050 33 H 5.757589 4.828493 6.832256 6.067087 6.965639 34 H 7.023558 6.362746 8.230844 7.672837 8.517541 35 H 6.212443 4.762276 7.163803 5.942848 7.048836 36 H 7.669848 6.423052 8.738913 7.661737 8.736546 37 H 6.492502 5.654585 7.606936 6.901215 7.786360 38 H 6.948218 5.177945 7.789910 6.254300 7.489541 39 H 8.782823 6.971210 9.663831 8.044080 9.336604 40 H 11.151029 10.207438 12.381745 11.535263 12.558793 41 H 11.193725 9.449257 12.122589 10.524517 11.819420 42 H 9.270987 8.448651 10.383647 9.654054 10.558332 43 H 2.929442 4.299353 4.257877 5.300051 5.282884 44 H 9.812775 8.162441 10.524521 8.998600 10.153387 45 H 1.084259 3.402124 2.131745 3.872910 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797736 0.000000 33 H 8.280030 3.311359 0.000000 34 H 9.881850 2.593471 1.778241 0.000000 35 H 8.298178 3.058454 4.283881 4.731155 0.000000 36 H 10.024246 2.492565 4.743954 4.530546 1.775879 37 H 9.105252 2.474353 4.898131 4.856640 1.774418 38 H 8.656559 4.034875 2.572728 3.479122 3.481579 39 H 10.487010 4.307085 4.508511 4.617226 3.520222 40 H 13.918223 4.511746 6.141408 4.678047 6.461706 41 H 12.964773 5.797383 6.571420 6.157460 5.546178 42 H 11.838575 4.756465 3.632028 2.540594 6.742332 43 H 6.622797 5.156421 4.671944 5.293546 5.938739 44 H 11.138810 6.907503 4.774814 5.187907 7.120405 45 H 4.583626 6.828208 6.012174 7.076391 6.644732 46 H 4.597343 5.589861 4.283572 5.827820 3.960680 47 H 2.675814 8.947580 7.746781 9.088831 8.163889 48 H 2.675812 8.059989 6.517889 8.175927 6.188135 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980135 4.815737 0.000000 39 H 3.152720 4.691593 2.393511 0.000000 40 H 4.970390 6.179288 6.022933 4.948348 0.000000 41 H 4.520333 6.286954 4.733635 2.493932 4.298068 42 H 6.245957 7.042944 4.522041 5.253981 4.318966 43 H 6.830341 5.623603 6.644743 8.319431 9.355973 44 H 7.183457 8.308050 3.708321 4.557401 6.825446 45 H 7.949764 6.655196 7.500123 9.294538 11.201781 46 H 5.631569 5.100132 4.219432 5.944363 9.440642 47 H 9.706842 8.492903 8.836155 10.724665 13.291492 48 H 7.932150 7.348910 6.309737 8.009347 11.864040 41 42 43 44 45 41 H 0.000000 42 H 6.041813 0.000000 43 H 10.463840 7.606707 0.000000 44 H 5.539497 4.166573 9.360736 0.000000 45 H 11.637242 9.364720 2.295214 10.334905 0.000000 46 H 8.426132 7.828163 4.766004 7.323477 4.294927 47 H 13.175606 11.237157 4.714632 11.497294 2.454822 48 H 10.460082 10.015038 6.315987 8.904884 4.956939 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478155 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627170 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9226918624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8805752028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3366 3148. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000579 -0.000003478 -0.000002268 2 9 0.000000361 -0.000002273 -0.000000373 3 9 -0.000000368 0.000002002 0.000000459 4 8 -0.000000382 0.000001571 0.000000497 5 7 0.000000303 -0.000000736 0.000003437 6 7 0.000000229 -0.000000604 -0.000001714 7 7 -0.000000045 0.000000569 0.000004169 8 7 0.000000211 -0.000000731 0.000005583 9 7 -0.000000393 0.000001893 -0.000000548 10 6 0.000000038 0.000000145 0.000000168 11 6 -0.000000032 -0.000000380 -0.000001837 12 6 0.000000192 -0.000001256 0.000001526 13 6 -0.000000116 0.000000673 0.000000176 14 6 -0.000000284 0.000001130 -0.000003071 15 6 0.000000158 -0.000001193 -0.000001857 16 6 0.000000114 -0.000000606 -0.000000030 17 6 -0.000000372 0.000002368 0.000000618 18 6 0.000000175 -0.000001588 -0.000001741 19 6 0.000000010 -0.000000164 0.000000031 20 6 -0.000000476 0.000002867 0.000000665 21 6 0.000000397 -0.000001833 0.000004102 22 6 0.000000518 -0.000003041 -0.000002117 23 6 -0.000000229 0.000001591 0.000000427 24 6 0.000000067 -0.000000729 -0.000001556 25 6 0.000000029 0.000000679 0.000005652 26 6 0.000000295 -0.000001975 -0.000002135 27 6 -0.000000225 0.000001111 -0.000000721 28 6 0.000000119 -0.000001054 -0.000001680 29 6 -0.000000323 0.000001546 -0.000000582 30 6 -0.000000199 0.000000587 -0.000001043 31 6 -0.000000076 0.000001431 -0.000000866 32 1 0.000000196 -0.000001398 -0.000002144 33 1 0.000000306 -0.000001489 0.000001607 34 1 0.000000493 -0.000002542 0.000001121 35 1 -0.000000374 0.000002173 -0.000002691 36 1 -0.000000370 0.000001798 -0.000003074 37 1 -0.000000269 0.000000678 -0.000004421 38 1 -0.000000278 0.000001764 0.000001930 39 1 -0.000000539 0.000003419 0.000000813 40 1 0.000000212 -0.000001180 -0.000000187 41 1 -0.000000732 0.000004229 0.000000956 42 1 0.000000549 -0.000002843 0.000003761 43 1 0.000000692 -0.000004368 -0.000002365 44 1 -0.000000135 0.000001624 0.000006586 45 1 0.000000470 -0.000003053 -0.000002602 46 1 -0.000000285 0.000001583 -0.000000477 47 1 0.000000281 -0.000001780 -0.000002141 48 1 -0.000000490 0.000002864 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006586 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000061 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 3.27D-11 DEPred=-1.09D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.82648659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64663 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11085 0.00000 0.00000 -0.00000 -0.00000 2.11085 A59 2.25128 -0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00001 0.00001 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 0.00001 0.00001 -2.84317 D6 -0.75743 -0.00000 0.00000 0.00001 0.00001 -0.75742 D7 1.35575 0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02795 D11 1.05842 -0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 0.00000 -0.00001 -0.00001 3.12153 D13 1.97339 -0.00000 0.00000 -0.00002 -0.00002 1.97337 D14 -2.22344 -0.00000 0.00000 -0.00002 -0.00002 -2.22346 D15 -0.16032 -0.00000 0.00000 -0.00002 -0.00002 -0.16034 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00001 0.00001 -3.02902 D19 0.11910 -0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00001 -0.00001 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12642 0.00000 0.00000 0.00000 0.00000 -3.12642 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 0.00000 0.00000 -0.00000 -0.00000 -2.98704 D33 -2.99200 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 -0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22534 -0.00000 0.00000 -0.00000 -0.00000 1.22534 D36 1.17484 -0.00000 0.00000 -0.00000 -0.00000 1.17483 D37 -2.93666 -0.00000 0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89101 -0.00000 0.00000 -0.00000 -0.00000 -0.89101 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 -0.00000 0.00000 -0.00001 -0.00001 -3.07156 D49 0.06358 -0.00000 0.00000 -0.00001 -0.00001 0.06357 D50 1.14876 -0.00000 0.00000 -0.00001 -0.00001 1.14875 D51 -1.99929 -0.00000 0.00000 -0.00001 -0.00001 -1.99929 D52 -0.96994 0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16520 0.00000 0.00000 -0.00001 -0.00001 2.16519 D54 1.11854 0.00000 0.00000 0.00001 0.00001 1.11856 D55 -0.98384 0.00000 0.00000 0.00001 0.00001 -0.98382 D56 -3.07152 0.00000 0.00000 0.00001 0.00001 -3.07151 D57 -1.07255 0.00000 0.00000 0.00001 0.00001 -1.07254 D58 3.10825 0.00000 0.00000 0.00001 0.00001 3.10827 D59 1.02057 0.00000 0.00000 0.00001 0.00001 1.02058 D60 -3.12416 0.00000 0.00000 0.00001 0.00001 -3.12415 D61 1.05664 0.00000 0.00000 0.00001 0.00001 1.05665 D62 -1.03104 0.00000 0.00000 0.00001 0.00001 -1.03103 D63 1.92999 -0.00000 0.00000 -0.00001 -0.00001 1.92997 D64 -1.22228 -0.00000 0.00000 -0.00001 -0.00001 -1.22229 D65 -2.17097 -0.00000 0.00000 -0.00001 -0.00001 -2.17098 D66 0.95995 -0.00000 0.00000 -0.00001 -0.00001 0.95994 D67 -0.10476 -0.00000 0.00000 -0.00001 -0.00001 -0.10477 D68 3.02615 -0.00000 0.00000 -0.00001 -0.00001 3.02615 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12335 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13046 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92640 0.00000 0.00000 -0.00000 -0.00000 -2.92640 D90 0.21682 -0.00000 0.00000 -0.00000 -0.00000 0.21682 D91 0.22985 0.00000 0.00000 -0.00000 -0.00000 0.22985 D92 -2.91011 -0.00000 0.00000 -0.00000 -0.00000 -2.91012 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13066 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 -0.00000 0.00000 -0.00000 -0.00000 -3.11920 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13698 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.439051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701235 2.596198 2 9 0 -3.549692 -1.000013 1.766469 3 9 0 -6.991842 -0.956895 -1.399061 4 8 0 -0.814829 0.236562 -1.265586 5 7 0 -2.119271 2.019132 0.700735 6 7 0 1.555795 -1.052660 0.249852 7 7 0 -1.848984 2.725791 -0.421516 8 7 0 -3.658862 3.572135 0.623528 9 7 0 8.633223 0.990156 -1.670541 10 6 0 -1.514163 -0.222338 -0.134549 11 6 0 -0.878702 -1.580815 0.288843 12 6 0 -1.367259 0.817526 1.004089 13 6 0 -2.998763 -0.433019 -0.467697 14 6 0 -0.818948 -2.561823 -0.886533 15 6 0 0.489520 -1.408348 0.897823 16 6 0 -3.943043 -0.806190 0.487299 17 6 0 -3.470908 -0.247394 -1.767013 18 6 0 2.659053 -0.984235 1.074819 19 6 0 -5.286130 -0.988520 0.208093 20 6 0 -4.810060 -0.419707 -2.100296 21 6 0 -3.203890 2.529738 1.300549 22 6 0 2.417616 -1.300319 2.383224 23 6 0 -5.695381 -0.787368 -1.100707 24 6 0 3.954110 -0.573983 0.498410 25 6 0 -2.799331 3.644603 -0.421922 26 6 0 5.152281 -0.726481 1.207370 27 6 0 3.990573 -0.017146 -0.785877 28 6 0 6.357721 -0.323824 0.655601 29 6 0 5.190615 0.387011 -1.349219 30 6 0 6.379808 0.236042 -0.627287 31 6 0 7.626014 0.652815 -1.204368 32 1 0 -1.530175 -1.997610 1.061706 33 1 0 -0.313119 1.081633 1.107644 34 1 0 -1.735316 0.429365 1.952654 35 1 0 -0.160350 -2.178838 -1.666823 36 1 0 -1.815110 -2.714633 -1.308440 37 1 0 -0.436371 -3.527031 -0.546668 38 1 0 -1.012756 1.183360 -1.366033 39 1 0 -2.758111 0.033509 -2.532423 40 1 0 -5.983030 -1.275066 0.985203 41 1 0 -5.163956 -0.273174 -3.113421 42 1 0 -3.613260 2.120606 2.212760 43 1 0 3.102530 -1.307143 3.218088 44 1 0 -2.866940 4.390581 -1.200531 45 1 0 5.152775 -1.173997 2.194967 46 1 0 3.064306 0.096936 -1.336240 47 1 0 7.280710 -0.446689 1.210552 48 1 0 5.210291 0.819809 -2.342949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755400 4.676627 0.000000 4 O 4.599854 4.266374 6.292666 0.000000 5 N 5.073720 3.506727 6.083407 2.957286 0.000000 6 N 2.560112 5.326246 8.705756 3.094916 4.810958 7 N 5.960598 4.643414 6.400528 2.824569 1.353465 8 N 7.159232 4.714103 5.975930 4.773188 2.188177 9 N 9.348032 12.813947 15.748250 9.486706 11.058837 10 C 3.851047 2.891716 5.669526 1.406735 2.467397 11 C 2.834481 3.107233 6.372501 2.392318 3.829920 12 C 3.663043 2.940694 6.368644 2.407098 1.449622 13 C 5.014808 2.369916 4.133590 2.419614 2.855133 14 C 3.920876 4.115171 6.398679 2.823943 5.019503 15 C 1.745042 4.151689 7.839022 3.014531 4.311874 16 C 5.234254 1.352246 3.588348 3.734388 3.369592 17 C 6.251325 3.613604 3.610506 2.745979 3.613011 18 C 2.534342 6.247170 9.962961 4.362991 5.656194 19 C 6.542597 2.333214 2.343800 4.864678 4.395187 20 C 7.400051 4.108181 2.353821 4.133920 4.586290 21 C 5.942874 3.577122 5.813182 4.189429 1.340483 22 C 1.715557 6.006607 10.146995 5.111215 5.867952 23 C 7.497713 3.587463 1.341107 4.989529 4.889806 24 C 3.981611 7.622107 11.115794 5.148926 6.606900 25 C 7.097799 5.188887 6.301249 4.032959 2.089257 26 C 4.705624 8.724205 12.422814 6.530648 7.789129 27 C 4.968947 8.020978 11.039591 4.835947 6.609586 28 C 6.079613 9.992402 13.521585 7.446507 8.794934 29 C 6.287207 9.382127 12.256460 6.007910 7.765343 30 C 6.759440 10.288482 13.446923 7.222896 8.785066 31 C 8.190475 11.681357 14.707508 8.451322 10.023313 32 H 2.775273 2.360157 6.080154 3.304472 4.075728 33 H 3.334462 3.904190 7.419199 2.568672 2.075251 34 H 3.346081 2.317271 6.386453 3.352840 2.059632 35 H 4.387987 4.966363 6.945079 2.534460 5.202466 36 H 4.787580 3.924762 5.467761 3.116400 5.151488 37 H 3.827551 4.629167 7.092698 3.850286 5.928582 38 H 5.212891 4.584292 6.350689 0.972467 2.488859 39 H 6.458469 4.491685 4.493315 2.328616 3.847613 40 H 6.949010 2.570441 2.608380 5.836212 5.085401 41 H 8.352871 5.191095 2.597628 4.752813 5.391898 42 H 5.822974 3.153011 5.825039 4.845588 2.128032 43 H 2.452439 6.815687 11.105723 6.150777 6.683440 44 H 8.043842 6.190940 6.756458 4.633710 3.130110 45 H 4.439281 8.714747 12.667119 7.041123 8.081550 46 H 4.898216 7.387495 10.111411 3.882291 5.891823 47 H 6.780240 10.858766 14.518131 8.493282 9.731383 48 H 7.108257 9.845626 12.366877 6.148411 8.026509 6 7 8 9 10 6 N 0.000000 7 N 5.130297 0.000000 8 N 6.980044 2.254789 0.000000 9 N 7.612555 10.698091 12.768114 0.000000 10 C 3.203411 2.980926 4.424075 10.334354 0.000000 11 C 2.491434 4.471343 5.864656 10.046184 1.558374 12 C 3.551157 2.430202 3.603351 10.353410 1.548998 13 C 4.652186 3.361875 4.203304 11.780296 1.536038 14 C 3.034525 5.407039 6.926098 10.127920 2.553819 15 C 1.297429 4.929540 6.487644 8.869567 2.546990 16 C 5.509478 4.205463 4.389653 12.885868 2.574302 17 C 5.475760 3.644287 4.509858 12.167614 2.548415 18 C 1.379286 6.027081 7.802577 6.864833 4.411211 19 C 6.842353 5.099656 4.860058 14.184246 3.864217 20 C 6.815272 4.634698 4.967825 13.523841 3.842662 21 C 6.049144 2.199935 1.323611 12.301014 3.533922 22 C 2.314162 6.502307 7.985043 7.766148 4.791671 23 C 7.380646 5.253413 5.111327 14.449678 4.328429 24 C 2.458216 6.738743 8.669676 5.389340 5.516004 25 C 6.440705 1.321883 1.355364 11.802899 4.085030 26 C 3.736034 7.974281 9.821161 4.831788 6.818826 27 C 2.841332 6.461957 8.566400 4.832338 5.546932 28 C 4.873842 8.821017 10.747626 3.509329 7.912092 29 C 4.223932 7.475725 9.609890 3.509784 6.841110 30 C 5.069638 8.599663 10.652180 2.595178 7.922606 31 C 6.470777 9.730656 11.798815 1.159995 9.244092 32 H 3.327950 4.961059 5.978743 10.940137 2.140764 33 H 2.963757 2.720380 4.198924 9.368229 2.164692 34 H 3.990908 3.305023 3.917092 10.997665 2.197735 35 H 2.808393 5.334572 7.110484 9.347163 2.829941 36 H 4.068590 5.512348 6.830474 11.091629 2.771303 37 H 3.275008 6.411623 7.883651 10.194391 3.500353 38 H 3.769393 1.992606 4.082460 9.652718 1.934929 39 H 5.246961 3.539890 4.826309 11.463879 2.713423 40 H 7.577868 5.922503 5.387757 15.027277 4.725764 41 H 7.554750 5.218159 5.569247 13.929826 4.711396 42 H 6.375089 3.227743 2.152829 12.897066 3.924978 43 H 3.356721 7.350426 8.732440 7.730772 5.807825 44 H 7.161918 2.101101 2.150392 12.001565 4.923957 45 H 4.091023 8.430834 10.131147 5.633758 7.126035 46 H 2.472421 5.646948 7.817844 5.649994 4.744300 47 H 5.836506 9.802019 11.669180 3.492065 8.899967 48 H 4.856346 7.560293 9.748700 3.492509 7.154116 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526746 2.528205 0.000000 14 C 1.532141 3.910894 3.075520 0.000000 15 C 1.507526 2.900593 3.870922 2.495299 0.000000 16 C 3.166956 3.088395 1.393893 3.837920 4.492075 17 C 3.567084 3.638461 1.394848 3.628322 4.912653 18 C 3.672789 4.411636 5.890167 4.293271 2.217672 19 C 4.447781 4.387820 2.448943 4.860988 5.831820 20 C 4.744652 4.798002 2.438514 4.689440 6.168604 21 C 4.829771 2.528393 3.456400 6.032849 5.414055 22 C 3.915460 4.551105 6.182000 4.770539 2.436316 23 C 5.075509 5.073311 2.792492 5.193665 6.529375 24 C 4.941022 5.523493 7.021088 5.352724 3.585955 25 C 5.612396 3.475155 4.082753 6.531271 6.171757 26 C 6.160060 6.702961 8.326554 6.588512 4.722510 27 C 5.225890 5.710256 7.008924 5.442151 4.126458 28 C 7.353935 7.816613 9.424305 7.674073 5.972490 29 C 6.587275 6.980624 8.277406 6.710033 5.511152 30 C 7.538317 7.938297 9.403760 7.727700 6.302814 31 C 8.919023 9.261931 10.705494 9.041698 7.719918 32 H 1.093368 2.820435 2.635103 2.149375 2.110274 33 H 2.842349 1.091645 3.462449 4.184181 2.624549 34 H 2.746430 1.088995 2.863233 4.224679 3.072418 35 H 2.167554 4.191491 3.541522 1.090542 2.755612 36 H 2.171109 4.245527 2.704375 1.092563 3.447506 37 H 2.163676 4.706014 4.018084 1.092474 2.726288 38 H 3.224476 2.424249 2.713654 3.780725 3.754841 39 H 3.754698 3.880215 2.130412 3.633876 4.938891 40 H 5.160674 5.068001 3.424296 5.641532 6.474512 41 H 5.625720 5.705999 3.422494 5.392220 7.024279 42 H 4.987964 2.864162 3.752793 6.272076 5.569146 43 H 4.950312 5.421718 7.181565 5.813788 3.495954 44 H 6.467526 4.458264 4.880732 7.254570 7.021146 45 H 6.338575 6.920636 8.607346 6.861719 4.845973 46 H 4.582910 5.063118 6.147848 4.727674 3.726451 47 H 8.289258 8.742324 10.415578 8.629949 6.866064 48 H 7.054442 7.380164 8.513208 7.064580 6.144343 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630576 6.796717 0.000000 19 C 1.383866 2.783045 7.992319 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512284 4.146528 6.839083 4.231705 4.779618 22 C 6.655575 7.280648 1.367525 8.011000 8.550832 23 C 2.364911 2.384075 8.635289 1.385967 1.384972 24 C 7.900573 7.769794 1.475712 9.254089 9.142633 25 C 4.684476 4.172281 7.311656 5.295934 4.835141 26 C 9.124131 9.134324 2.510019 10.489407 10.501571 27 C 8.073774 7.529233 2.484028 9.380233 8.907351 28 C 10.313425 10.123086 3.780481 11.671391 11.503195 29 C 9.392562 8.694769 3.763653 10.680800 10.061233 30 C 10.435027 9.928207 4.269691 11.759741 11.305437 31 C 11.782763 11.147584 5.704851 13.092459 12.514348 32 H 2.751610 3.851150 4.310073 3.981723 4.821377 33 H 4.138242 4.472315 3.619764 5.461279 5.724280 34 H 2.923682 4.160073 4.698865 4.202639 5.157652 35 H 4.564337 3.834099 4.110074 5.586214 4.990215 36 H 3.375637 3.006530 5.356522 4.162609 3.855314 37 H 4.557280 4.631811 4.321652 5.525745 5.585550 38 H 3.997466 2.872343 4.913085 5.045460 4.186703 39 H 3.350802 1.082976 6.587386 3.865986 2.145374 40 H 2.151581 3.865431 8.647439 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413519 4.633172 7.090618 4.060031 5.146647 43 H 7.572863 8.317716 2.212362 8.918028 9.575063 44 H 5.568949 4.711315 8.037566 6.063945 5.265374 45 H 9.262037 9.535397 2.740328 10.627927 10.875492 46 H 7.296840 6.558442 2.673269 8.561131 7.928199 47 H 11.252775 11.158087 4.654793 12.618398 12.535914 48 H 9.717905 8.765491 4.630823 10.952293 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887877 0.000000 23 C 4.793406 8.844298 0.000000 24 C 7.843053 2.537893 9.783423 0.000000 25 C 2.091290 7.716063 5.337623 8.015761 0.000000 26 C 8.968681 3.031554 11.090658 1.400534 9.218953 27 C 7.912022 3.763499 9.721629 1.400282 7.722931 28 C 9.999159 4.411650 12.189207 2.421701 10.037981 29 C 9.059816 4.946487 10.951978 2.422022 8.678192 30 C 10.041158 5.207931 12.127723 2.794163 9.793724 31 C 11.273166 6.619136 13.399419 4.229346 10.874319 32 H 4.832727 4.221099 4.846613 5.693979 5.970467 33 H 3.238948 3.841576 6.110542 4.617518 3.884538 34 H 2.644526 4.519296 5.146413 5.957440 4.136241 35 H 6.343431 4.880633 5.735263 4.918594 6.513560 36 H 6.019880 5.791772 4.337511 6.413344 6.495728 37 H 6.910559 4.657011 5.955660 5.393422 7.551918 38 H 3.704654 5.656239 5.087351 5.588753 3.184480 39 H 4.595819 7.261599 3.369154 7.389784 4.182812 40 H 4.722244 8.516217 2.161390 9.973727 6.026531 41 H 5.584022 9.420635 2.144255 9.811979 5.308917 42 H 1.080325 6.935651 4.875510 8.213702 3.150649 43 H 7.626896 1.079885 9.814550 2.942679 8.520646 44 H 3.135550 8.553138 5.900949 8.605813 1.080411 45 H 9.184307 2.744539 11.344313 2.162203 9.659348 46 H 7.222290 4.025536 8.807360 2.146584 6.914055 47 H 10.899269 5.074793 13.184722 3.404353 11.000493 48 H 9.327238 5.884784 11.093235 3.404991 8.707688 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407841 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803838 6.149347 8.073747 7.527815 8.391051 33 H 5.757588 4.828509 6.832259 6.067105 6.965650 34 H 7.023562 6.362761 8.230850 7.672853 8.517552 35 H 6.212437 4.762262 7.163796 5.942834 7.048825 36 H 7.669849 6.423042 8.738912 7.661726 8.736540 37 H 6.492516 5.654587 7.606949 6.901216 7.786367 38 H 6.948207 5.177943 7.789900 6.254299 7.489536 39 H 8.782821 6.971207 9.663829 8.044077 9.336601 40 H 11.151029 10.207441 12.381746 11.535266 12.558795 41 H 11.193725 9.449255 12.122588 10.524514 11.819418 42 H 9.271000 8.448674 10.383663 9.654080 10.558355 43 H 2.929443 4.299354 4.257877 5.300052 5.282885 44 H 9.812758 8.162444 10.524506 8.998604 10.153381 45 H 1.084259 3.402124 2.131744 3.872910 3.385105 46 H 3.392286 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156860 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280043 3.311355 0.000000 34 H 9.881863 2.593469 1.778241 0.000000 35 H 8.298167 3.058453 4.283885 4.731158 0.000000 36 H 10.024238 2.492569 4.743951 4.530543 1.775879 37 H 9.105259 2.474349 4.898134 4.856638 1.774418 38 H 8.656555 4.034875 2.572726 3.479121 3.481587 39 H 10.487007 4.307091 4.508507 4.617220 3.520242 40 H 13.918226 4.511745 6.141410 4.678047 6.461706 41 H 12.964770 5.797390 6.571417 6.157455 5.546194 42 H 11.838600 4.756456 3.632035 2.540596 6.742327 43 H 6.622798 5.156422 4.671925 5.293537 5.938737 44 H 11.138805 6.907507 4.774810 5.187908 7.120416 45 H 4.583626 6.828210 6.012166 7.076389 6.644729 46 H 4.597343 5.589860 4.283597 5.827839 3.960661 47 H 2.675815 8.947581 7.746779 9.088834 8.163884 48 H 2.675812 8.059988 6.517913 8.175946 6.188118 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980130 4.815741 0.000000 39 H 3.152724 4.691603 2.393510 0.000000 40 H 4.970383 6.179272 6.022939 4.948349 0.000000 41 H 4.520337 6.286959 4.733637 2.493933 4.298068 42 H 6.245937 7.042931 4.522036 5.253952 4.318946 43 H 6.830349 5.623621 6.644723 8.319425 9.355972 44 H 7.183457 8.308055 3.708322 4.557396 6.825467 45 H 7.949770 6.655216 7.500109 9.294537 11.201781 46 H 5.631553 5.100128 4.219436 5.944361 9.440645 47 H 9.706844 8.492919 8.836143 10.724662 13.291493 48 H 7.932133 7.348906 6.309742 8.009344 11.864043 41 42 43 44 45 41 H 0.000000 42 H 6.041775 0.000000 43 H 10.463837 7.606707 0.000000 44 H 5.539499 4.166573 9.360706 0.000000 45 H 11.637243 9.364727 2.295215 10.334881 0.000000 46 H 8.426129 7.828189 4.766005 7.323489 4.294927 47 H 13.175605 11.237171 4.714633 11.497274 2.454822 48 H 10.460078 10.015069 6.315988 8.904897 4.956939 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627170 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9228392803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8807226000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2389. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000003482 -0.000002261 2 9 0.000000431 -0.000002250 -0.000000339 3 9 -0.000000247 0.000001996 0.000000505 4 8 -0.000000178 0.000001759 0.000000794 5 7 0.000000278 -0.000001107 0.000002957 6 7 0.000000053 -0.000000315 -0.000001815 7 7 -0.000000071 0.000000583 0.000004192 8 7 0.000000302 -0.000000633 0.000005749 9 7 -0.000000269 0.000002003 -0.000000610 10 6 -0.000000048 0.000000293 0.000000074 11 6 -0.000000006 -0.000000515 -0.000001860 12 6 0.000000257 -0.000001339 0.000001577 13 6 -0.000000042 0.000000717 0.000000327 14 6 -0.000000256 0.000001222 -0.000003046 15 6 0.000000073 -0.000001233 -0.000001755 16 6 -0.000000084 -0.000000541 -0.000000038 17 6 -0.000000413 0.000002371 0.000000535 18 6 0.000000214 -0.000001666 -0.000001716 19 6 0.000000145 -0.000000138 0.000000111 20 6 -0.000000529 0.000002849 0.000000687 21 6 0.000000376 -0.000001524 0.000004399 22 6 0.000000457 -0.000003195 -0.000002136 23 6 -0.000000374 0.000001598 0.000000280 24 6 0.000000120 -0.000000725 -0.000001543 25 6 -0.000000002 0.000000451 0.000005403 26 6 0.000000347 -0.000001859 -0.000001984 27 6 -0.000000122 0.000000980 -0.000000884 28 6 0.000000233 -0.000001019 -0.000001987 29 6 -0.000000179 0.000001675 -0.000000505 30 6 -0.000000085 0.000000656 -0.000001055 31 6 -0.000000592 0.000001148 -0.000000608 32 1 0.000000201 -0.000001407 -0.000002132 33 1 0.000000303 -0.000001469 0.000001604 34 1 0.000000473 -0.000002576 0.000001104 35 1 -0.000000427 0.000002163 -0.000002754 36 1 -0.000000338 0.000001747 -0.000003059 37 1 -0.000000224 0.000000715 -0.000004423 38 1 -0.000000304 0.000001721 0.000001927 39 1 -0.000000633 0.000003336 0.000000774 40 1 0.000000179 -0.000001144 -0.000000190 41 1 -0.000000693 0.000004189 0.000000938 42 1 0.000000613 -0.000002866 0.000003755 43 1 0.000000725 -0.000004382 -0.000002345 44 1 -0.000000174 0.000001621 0.000006569 45 1 0.000000469 -0.000003155 -0.000002632 46 1 -0.000000328 0.000001683 -0.000000467 47 1 0.000000245 -0.000001872 -0.000002150 48 1 -0.000000543 0.000002937 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006569 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000104 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -4.55D-11 DEPred=-1.44D-11 R= 3.16D+00 Trust test= 3.16D+00 RLast= 6.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.77928387D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987531D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64663 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11085 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00001 -0.00001 3.12249 D5 -2.84317 -0.00000 0.00000 -0.00003 -0.00003 -2.84320 D6 -0.75742 0.00000 0.00000 -0.00003 -0.00003 -0.75745 D7 1.35576 0.00000 0.00000 -0.00003 -0.00003 1.35573 D8 3.03744 -0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00002 0.00002 -1.02792 D11 1.05841 0.00000 0.00000 0.00002 0.00002 1.05843 D12 3.12153 0.00000 0.00000 0.00002 0.00002 3.12155 D13 1.97337 0.00000 0.00000 0.00004 0.00004 1.97340 D14 -2.22346 0.00000 0.00000 0.00003 0.00003 -2.22343 D15 -0.16034 0.00000 0.00000 0.00003 0.00003 -0.16030 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01600 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00001 -0.00001 -3.02903 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12642 0.00000 0.00000 0.00001 0.00001 -3.12641 D24 -0.00076 0.00000 0.00000 0.00001 0.00001 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00001 -0.00001 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00002 0.00002 -0.92118 D31 1.25050 -0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98704 0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00002 0.00002 -2.99199 D34 -0.82031 0.00000 0.00000 0.00002 0.00002 -0.82030 D35 1.22534 0.00000 0.00000 0.00002 0.00002 1.22536 D36 1.17483 0.00000 0.00000 0.00002 0.00002 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89101 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23016 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00001 0.00001 -2.99823 D43 1.20080 0.00000 0.00000 0.00001 0.00001 1.20081 D44 -0.90640 -0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88804 -0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97218 0.00000 0.00000 0.00001 0.00001 -2.97218 D47 1.20380 -0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07156 0.00000 0.00000 0.00002 0.00002 -3.07154 D49 0.06357 0.00000 0.00000 0.00003 0.00003 0.06360 D50 1.14875 0.00000 0.00000 0.00002 0.00002 1.14877 D51 -1.99929 0.00000 0.00000 0.00003 0.00003 -1.99926 D52 -0.96994 -0.00000 0.00000 0.00002 0.00002 -0.96992 D53 2.16519 -0.00000 0.00000 0.00003 0.00003 2.16523 D54 1.11856 0.00000 0.00000 0.00001 0.00001 1.11856 D55 -0.98382 0.00000 0.00000 0.00001 0.00001 -0.98382 D56 -3.07151 0.00000 0.00000 0.00001 0.00001 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00001 0.00001 -1.07254 D58 3.10827 -0.00000 0.00000 0.00001 0.00001 3.10827 D59 1.02058 -0.00000 0.00000 0.00001 0.00001 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05665 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03103 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92997 0.00000 0.00000 0.00003 0.00003 1.93000 D64 -1.22229 0.00000 0.00000 0.00003 0.00003 -1.22227 D65 -2.17098 0.00000 0.00000 0.00003 0.00003 -2.17095 D66 0.95994 0.00000 0.00000 0.00003 0.00003 0.95997 D67 -0.10477 0.00000 0.00000 0.00003 0.00003 -0.10475 D68 3.02615 0.00000 0.00000 0.00003 0.00003 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D70 3.13087 0.00000 0.00000 0.00001 0.00001 3.13088 D71 -3.13994 0.00000 0.00000 -0.00001 -0.00001 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00001 -0.00001 -3.13278 D74 0.01625 0.00000 0.00000 -0.00001 -0.00001 0.01624 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13046 -0.00000 0.00000 -0.00001 -0.00001 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92640 0.00000 0.00000 0.00011 0.00011 -2.92630 D90 0.21682 0.00000 0.00000 0.00010 0.00010 0.21692 D91 0.22985 0.00000 0.00000 0.00012 0.00012 0.22997 D92 -2.91012 0.00000 0.00000 0.00011 0.00011 -2.91000 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00001 0.00001 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 0.00000 0.00000 0.00001 0.00001 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00001 -0.00001 3.12348 D112 -0.01140 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000522 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-1.262985D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763209 -1.701268 2.596192 2 9 0 -3.549682 -0.999920 1.766496 3 9 0 -6.991854 -0.956914 -1.399012 4 8 0 -0.814833 0.236524 -1.265621 5 7 0 -2.119239 2.019140 0.700687 6 7 0 1.555785 -1.052662 0.249851 7 7 0 -1.848991 2.725764 -0.421594 8 7 0 -3.658807 3.572168 0.623509 9 7 0 8.633208 0.990231 -1.670483 10 6 0 -1.514160 -0.222348 -0.134569 11 6 0 -0.878710 -1.580824 0.288839 12 6 0 -1.367228 0.817535 1.004048 13 6 0 -2.998766 -0.433024 -0.467696 14 6 0 -0.818960 -2.561846 -0.886524 15 6 0 0.489513 -1.408361 0.897821 16 6 0 -3.943042 -0.806147 0.487321 17 6 0 -3.470918 -0.247454 -1.767018 18 6 0 2.659043 -0.984250 1.074818 19 6 0 -5.286132 -0.988479 0.208132 20 6 0 -4.810073 -0.419773 -2.100285 21 6 0 -3.203823 2.529781 1.300536 22 6 0 2.417610 -1.300350 2.383220 23 6 0 -5.695390 -0.787382 -1.100674 24 6 0 3.954099 -0.573981 0.498419 25 6 0 -2.799324 3.644590 -0.421984 26 6 0 5.152284 -0.726606 1.207328 27 6 0 3.990546 -0.017001 -0.785806 28 6 0 6.357723 -0.323929 0.655571 29 6 0 5.190586 0.387177 -1.349137 30 6 0 6.379793 0.236082 -0.627254 31 6 0 7.625998 0.652874 -1.204322 32 1 0 -1.530189 -1.997605 1.061706 33 1 0 -0.313084 1.081636 1.107576 34 1 0 -1.735267 0.429394 1.952628 35 1 0 -0.160352 -2.178878 -1.666815 36 1 0 -1.815120 -2.714650 -1.308435 37 1 0 -0.436396 -3.527054 -0.546645 38 1 0 -1.012773 1.183317 -1.366096 39 1 0 -2.758124 0.033407 -2.532446 40 1 0 -5.983030 -1.274985 0.985258 41 1 0 -5.163973 -0.273285 -3.113416 42 1 0 -3.613157 2.120678 2.212776 43 1 0 3.102527 -1.307178 3.218082 44 1 0 -2.866957 4.390548 -1.200612 45 1 0 5.152788 -1.174242 2.194871 46 1 0 3.064267 0.097175 -1.336131 47 1 0 7.280724 -0.446893 1.210480 48 1 0 5.210250 0.820085 -2.342818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755382 4.676626 0.000000 4 O 4.599876 4.266372 6.292669 0.000000 5 N 5.073745 3.506686 6.083421 2.957290 0.000000 6 N 2.560114 5.326236 8.705748 3.094913 4.810928 7 N 5.960641 4.643362 6.400508 2.824567 1.353465 8 N 7.159248 4.714055 5.975983 4.773209 2.188177 9 N 9.348025 12.813912 15.748258 9.486699 11.058762 10 C 3.851061 2.891716 5.669527 1.406734 2.467396 11 C 2.834481 3.107251 6.372490 2.392317 3.829918 12 C 3.663066 2.940676 6.368656 2.407097 1.449622 13 C 5.014809 2.369915 4.133590 2.419616 2.855135 14 C 3.920862 4.115213 6.398677 2.823935 5.019502 15 C 1.745042 4.151688 7.839011 3.014539 4.311868 16 C 5.234250 1.352246 3.588347 3.734389 3.369574 17 C 6.251320 3.613604 3.610506 2.745983 3.613039 18 C 2.534341 6.247155 9.962951 4.362999 5.656174 19 C 6.542585 2.333214 2.343799 4.864679 4.395178 20 C 7.400040 4.108181 2.353821 4.133924 4.586320 21 C 5.942881 3.577084 5.813242 4.189447 1.340483 22 C 1.715557 6.006595 10.146981 5.111234 5.867958 23 C 7.497700 3.587464 1.341106 4.989532 4.889818 24 C 3.981609 7.622085 11.115789 5.148929 6.606862 25 C 7.097833 5.188831 6.301249 4.032970 2.089257 26 C 4.705624 8.724196 12.422807 6.530665 7.789150 27 C 4.968941 8.020936 11.039590 4.835924 6.609463 28 C 6.079611 9.992388 13.521583 7.446519 8.794936 29 C 6.287201 9.382084 12.256464 6.007888 7.765218 30 C 6.759434 10.288451 13.446925 7.222891 8.785002 31 C 8.190469 11.681324 14.707513 8.451315 10.023243 32 H 2.775272 2.360181 6.080128 3.304470 4.075727 33 H 3.334508 3.904180 7.419207 2.568663 2.075252 34 H 3.346084 2.317258 6.386473 3.352839 2.059632 35 H 4.387973 4.966399 6.945094 2.534456 5.202466 36 H 4.787571 3.924819 5.467761 3.116382 5.151488 37 H 3.827528 4.629209 7.092685 3.850281 5.928581 38 H 5.212933 4.584274 6.350676 0.972467 2.488867 39 H 6.458468 4.491685 4.493315 2.328622 3.847656 40 H 6.948997 2.570442 2.608378 5.836213 5.085383 41 H 8.352858 5.191096 2.597630 4.752817 5.391938 42 H 5.822960 3.152988 5.825133 4.845607 2.128031 43 H 2.452441 6.815673 11.105708 6.150798 6.683450 44 H 8.043882 6.190880 6.756441 4.633719 3.130110 45 H 4.439282 8.714751 12.667105 7.041148 8.081624 46 H 4.898207 7.387438 10.111410 3.882242 5.891630 47 H 6.780241 10.858761 14.518128 8.493302 9.731419 48 H 7.108250 9.845572 12.366885 6.148375 8.026336 6 7 8 9 10 6 N 0.000000 7 N 5.130287 0.000000 8 N 6.980018 2.254789 0.000000 9 N 7.612556 10.698051 12.768024 0.000000 10 C 3.203399 2.980916 4.424087 10.334334 0.000000 11 C 2.491434 4.471338 5.864662 10.046186 1.558373 12 C 3.551121 2.430204 3.603352 10.353341 1.548998 13 C 4.652178 3.361852 4.203325 11.780287 1.536038 14 C 3.034534 5.407027 6.926114 10.127948 2.553819 15 C 1.297429 4.929548 6.487640 8.869566 2.546990 16 C 5.509470 4.205421 4.389644 12.885851 2.574303 17 C 5.475752 3.644288 4.509926 12.167623 2.548415 18 C 1.379286 6.027091 7.802554 6.864830 4.411206 19 C 6.842345 5.099617 4.860064 14.184235 3.864217 20 C 6.815265 4.634696 4.967903 13.523855 3.842663 21 C 6.049108 2.199935 1.323611 12.300913 3.533936 22 C 2.314163 6.502343 7.985040 7.766140 4.791676 23 C 7.380639 5.253392 5.111374 14.449682 4.328430 24 C 2.458217 6.738739 8.669633 5.389337 5.515993 25 C 6.440693 1.321883 1.355364 11.802845 4.085030 26 C 3.736025 7.974341 9.821183 4.831786 6.818830 27 C 2.841345 6.461857 8.566265 4.832337 5.546896 28 C 4.873836 8.821059 10.747627 3.509327 7.912091 29 C 4.223941 7.475625 9.609748 3.509784 6.841075 30 C 5.069638 8.599633 10.652106 2.595178 7.922587 31 C 6.470777 9.730620 11.798732 1.159995 9.244073 32 H 3.327952 4.961051 5.978745 10.940140 2.140763 33 H 2.963713 2.720391 4.198920 9.368143 2.164690 34 H 3.990860 3.305024 3.917089 10.997579 2.197737 35 H 2.808398 5.334565 7.110506 9.347190 2.829943 36 H 4.068595 5.512326 6.830496 11.091654 2.771301 37 H 3.275027 6.411614 7.883663 10.194439 3.500352 38 H 3.769400 1.992608 4.082479 9.652713 1.934927 39 H 5.246955 3.539915 4.826397 11.463897 2.713424 40 H 7.577861 5.922457 5.387742 15.027261 4.725765 41 H 7.554743 5.218170 5.569348 13.929850 4.711396 42 H 6.375040 3.227742 2.152830 12.896941 3.924996 43 H 3.356722 7.350469 8.732437 7.730756 5.807833 44 H 7.161915 2.101101 2.150393 12.001530 4.923953 45 H 4.091004 8.430946 10.131228 5.633758 7.126050 46 H 2.472444 5.646765 7.817639 5.649996 4.744242 47 H 5.836496 9.802097 11.669221 3.492061 8.899975 48 H 4.856360 7.560132 9.748499 3.492510 7.154070 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526742 2.528209 0.000000 14 C 1.532140 3.910892 3.075525 0.000000 15 C 1.507526 2.900583 3.870918 2.495298 0.000000 16 C 3.166962 3.088392 1.393893 3.837945 4.492072 17 C 3.567067 3.638478 1.394848 3.628300 4.912645 18 C 3.672787 4.411610 5.890162 4.293272 2.217671 19 C 4.447781 4.387821 2.448943 4.861007 5.831813 20 C 4.744636 4.798020 2.438515 4.689422 6.168594 21 C 4.829777 2.528393 3.456430 6.032866 5.414043 22 C 3.915459 4.551104 6.181998 4.770532 2.436316 23 C 5.075500 5.073322 2.792493 5.193665 6.529366 24 C 4.941022 5.523450 7.021081 5.352734 3.585955 25 C 5.612395 3.475156 4.082744 6.531270 6.171762 26 C 6.160049 6.702965 8.326555 6.588481 4.722502 27 C 5.225903 5.710146 7.008904 5.442217 4.126465 28 C 7.353928 7.816601 9.424305 7.674054 5.972485 29 C 6.587287 6.980516 8.277387 6.710096 5.511158 30 C 7.538318 7.938234 9.403750 7.727720 6.302813 31 C 8.919025 9.261864 10.705484 9.041722 7.719917 32 H 1.093368 2.820442 2.635091 2.149376 2.110275 33 H 2.842350 1.091645 3.462450 4.184173 2.624546 34 H 2.746426 1.088995 2.863243 4.224680 3.072394 35 H 2.167554 4.191485 3.541537 1.090542 2.755608 36 H 2.171108 4.245529 2.704381 1.092563 3.447505 37 H 2.163675 4.706012 4.018084 1.092474 2.726288 38 H 3.224478 2.424256 2.713641 3.780714 3.754860 39 H 3.754675 3.880237 2.130412 3.633835 4.938883 40 H 5.160680 5.067999 3.424297 5.641560 6.474507 41 H 5.625698 5.706020 3.422495 5.392189 7.024266 42 H 4.987971 2.864159 3.752840 6.272100 5.569123 43 H 4.950312 5.421721 7.181565 5.813780 3.495954 44 H 6.467524 4.458266 4.880715 7.254566 7.021157 45 H 6.338552 6.920682 8.607351 6.861648 4.845956 46 H 4.582933 5.062954 6.147817 4.727789 3.726464 47 H 8.289245 8.742338 10.415583 8.629909 6.866056 48 H 7.054461 7.380023 8.513184 7.064674 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796714 0.000000 19 C 1.383865 2.783045 7.992307 0.000000 20 C 2.756217 1.390718 8.135577 2.424634 0.000000 21 C 3.512289 4.146597 6.839047 4.231726 4.779696 22 C 6.655566 7.280647 1.367525 8.010987 8.550826 23 C 2.364911 2.384075 8.635281 1.385967 1.384971 24 C 7.900561 7.769794 1.475712 9.254077 9.142634 25 C 4.684441 4.172309 7.311659 5.295903 4.835168 26 C 9.124127 9.134327 2.510018 10.489400 10.501572 27 C 8.073748 7.529231 2.484027 9.380215 8.907354 28 C 10.313419 10.123091 3.780480 11.671384 11.503200 29 C 9.392537 8.694770 3.763652 10.680783 10.061241 30 C 10.435010 9.928211 4.269688 11.759729 11.305444 31 C 11.782745 11.147590 5.704848 13.092447 12.514359 32 H 2.751608 3.851121 4.310073 3.981712 4.821346 33 H 4.138241 4.472324 3.619737 5.461280 5.724291 34 H 2.923688 4.160093 4.698820 4.202650 5.157675 35 H 4.564366 3.834095 4.110071 5.586242 4.990215 36 H 3.375674 3.006496 5.356522 4.162639 3.855286 37 H 4.557301 4.631783 4.321660 5.525757 5.585521 38 H 3.997449 2.872337 4.913109 5.045442 4.186695 39 H 3.350802 1.082976 6.587388 3.865985 2.145374 40 H 2.151581 3.865430 8.647426 1.082440 3.409955 41 H 3.839261 2.163305 8.902043 3.399869 1.083115 42 H 3.413550 4.633254 7.090559 4.060086 5.146746 43 H 7.572854 8.317717 2.212360 8.918013 9.575059 44 H 5.568906 4.711332 8.037581 6.063901 5.265387 45 H 9.262038 9.535397 2.740324 10.627920 10.875486 46 H 7.296803 6.558435 2.673268 8.561107 7.928202 47 H 11.252775 11.158094 4.654792 12.618395 12.535919 48 H 9.717874 8.765493 4.630822 10.952273 10.099650 21 22 23 24 25 21 C 0.000000 22 C 6.887860 0.000000 23 C 4.793463 8.844288 0.000000 24 C 7.842995 2.537890 9.783419 0.000000 25 C 2.091291 7.716088 5.337620 8.015748 0.000000 26 C 8.968683 3.031559 11.090654 1.400534 9.219007 27 C 7.911881 3.763487 9.721624 1.400282 7.722820 28 C 9.999140 4.411651 12.189206 2.421700 10.038017 29 C 9.059670 4.946476 10.951977 2.422021 8.678077 30 C 10.041072 5.207924 12.127722 2.794160 9.793684 31 C 11.273071 6.619127 13.399420 4.229343 10.874271 32 H 4.832733 4.221099 4.846589 5.693980 5.970461 33 H 3.238940 3.841590 6.110550 4.617466 3.884544 34 H 2.644523 4.519271 5.146432 5.957380 4.136241 35 H 6.343449 4.880623 5.735279 4.918602 6.513567 36 H 6.019907 5.791767 4.337513 6.413352 6.495721 37 H 6.910570 4.657002 5.955651 5.393445 7.551917 38 H 3.704672 5.656279 5.087338 5.588768 3.184491 39 H 4.595898 7.261604 3.369154 7.389790 4.182868 40 H 4.722249 8.516202 2.161390 9.973713 6.026486 41 H 5.584114 9.420630 2.144255 9.811983 5.308965 42 H 1.080325 6.935607 4.875598 8.213622 3.150650 43 H 7.626879 1.079885 9.814539 2.942672 8.520677 44 H 3.135550 8.553176 5.900930 8.605815 1.080411 45 H 9.184365 2.744554 11.344305 2.162202 9.659460 46 H 7.222086 4.025520 8.807353 2.146585 6.913864 47 H 10.899285 5.074799 13.184722 3.404352 11.000570 48 H 9.327042 5.884770 11.093235 3.404991 8.707509 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720269 2.453949 2.454140 1.435183 32 H 6.803829 6.149358 8.073741 7.527826 8.391052 33 H 5.757599 4.828367 6.832246 6.066967 6.965572 34 H 7.023545 6.362643 8.230817 7.672736 8.517474 35 H 6.212399 4.762336 7.163772 5.942903 7.048845 36 H 7.669818 6.423100 8.738893 7.661782 8.736557 37 H 6.492478 5.654687 7.606930 6.901313 7.786406 38 H 6.948255 5.177904 7.789938 6.254261 7.489537 39 H 8.782829 6.971214 9.663841 8.044088 9.336614 40 H 11.151021 10.207419 12.381736 11.535245 12.558778 41 H 11.193726 9.449268 12.122595 10.524532 11.819432 42 H 9.270972 8.448519 10.383615 9.653919 10.558245 43 H 2.929454 4.299331 4.257880 5.300029 5.282871 44 H 9.812832 8.162346 10.524563 8.998501 10.153359 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393304 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279960 3.311370 0.000000 34 H 9.881780 2.593476 1.778241 0.000000 35 H 8.298191 3.058454 4.283868 4.731152 0.000000 36 H 10.024260 2.492571 4.743945 4.530554 1.775879 37 H 9.105303 2.474347 4.898130 4.856636 1.774418 38 H 8.656553 4.034873 2.572733 3.479127 3.481581 39 H 10.487023 4.307059 4.508521 4.617242 3.520219 40 H 13.918209 4.511742 6.141410 4.678055 6.461740 41 H 12.964790 5.797354 6.571431 6.157481 5.546184 42 H 11.838481 4.756467 3.632019 2.540589 6.742349 43 H 6.622782 5.156423 4.671944 5.293516 5.938725 44 H 11.138776 6.907497 4.774819 5.187907 7.120422 45 H 4.583626 6.828190 6.012233 7.076414 6.644650 46 H 4.597344 5.589879 4.283382 5.827678 3.960800 47 H 2.675812 8.947571 7.746800 9.088826 8.163836 48 H 2.675813 8.060005 6.517733 8.175800 6.188225 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980105 4.815735 0.000000 39 H 3.152662 4.691557 2.393515 0.000000 40 H 4.970426 6.179296 6.022920 4.948348 0.000000 41 H 4.520292 6.286916 4.733633 2.493932 4.298067 42 H 6.245980 7.042947 4.522054 5.254038 4.318984 43 H 6.830343 5.623610 6.644768 8.319433 9.355954 44 H 7.183441 8.308051 3.708330 4.557445 6.825408 45 H 7.949702 6.655119 7.500180 9.294540 11.201775 46 H 5.631656 5.100290 4.219342 5.944364 9.440617 47 H 9.706804 8.492869 8.836199 10.724675 13.291487 48 H 7.932221 7.349045 6.309670 8.009357 11.864018 41 42 43 44 45 41 H 0.000000 42 H 6.041888 0.000000 43 H 10.463834 7.606658 0.000000 44 H 5.539534 4.166574 9.360751 0.000000 45 H 11.637233 9.364754 2.295257 10.335013 0.000000 46 H 8.426144 7.827982 4.765975 7.323307 4.294927 47 H 13.175610 11.237156 4.714646 11.497374 2.454826 48 H 10.460104 10.014864 6.315960 8.904724 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237156990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815990236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000005 0.000003 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3538 3004. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2286 1769. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000405 -0.000003585 -0.000002486 2 9 0.000000277 -0.000002246 -0.000000344 3 9 -0.000000659 0.000002038 0.000000347 4 8 -0.000000650 0.000001830 0.000000263 5 7 -0.000000270 -0.000000704 0.000003546 6 7 0.000000014 -0.000000761 -0.000001290 7 7 0.000000112 0.000000351 0.000003711 8 7 -0.000000027 -0.000001296 0.000005208 9 7 -0.000000680 0.000001777 -0.000000483 10 6 -0.000000057 0.000000084 0.000000612 11 6 0.000000079 -0.000000269 -0.000001732 12 6 0.000000276 -0.000001364 0.000001052 13 6 -0.000000202 0.000000675 0.000000131 14 6 -0.000000279 0.000001025 -0.000003149 15 6 0.000000230 -0.000001127 -0.000001803 16 6 0.000000692 -0.000000481 0.000000085 17 6 -0.000000531 0.000002515 0.000000470 18 6 0.000000463 -0.000001220 -0.000001585 19 6 -0.000000583 -0.000000155 -0.000000388 20 6 -0.000000337 0.000002848 0.000000619 21 6 0.000000754 -0.000001580 0.000004257 22 6 0.000000628 -0.000003252 -0.000002320 23 6 0.000000215 0.000001500 0.000000853 24 6 0.000000049 -0.000000996 -0.000001658 25 6 0.000000345 0.000000908 0.000006262 26 6 0.000000211 -0.000001578 -0.000002249 27 6 -0.000000223 0.000000848 -0.000000782 28 6 -0.000000192 -0.000001270 -0.000001658 29 6 -0.000000320 0.000001484 -0.000000376 30 6 -0.000000191 0.000000617 -0.000001142 31 6 0.000000407 0.000001682 -0.000000981 32 1 0.000000345 -0.000001534 -0.000002059 33 1 0.000000338 -0.000001479 0.000001594 34 1 0.000000388 -0.000002510 0.000001070 35 1 -0.000000474 0.000002154 -0.000002618 36 1 -0.000000410 0.000001710 -0.000003073 37 1 -0.000000205 0.000000657 -0.000004477 38 1 -0.000000174 0.000001891 0.000001914 39 1 -0.000000388 0.000003481 0.000000883 40 1 0.000000317 -0.000001179 -0.000000105 41 1 -0.000000753 0.000004234 0.000000989 42 1 0.000000425 -0.000002735 0.000003780 43 1 0.000000737 -0.000004337 -0.000002335 44 1 -0.000000186 0.000001624 0.000006574 45 1 0.000000499 -0.000003078 -0.000002502 46 1 -0.000000257 0.000001667 -0.000000451 47 1 0.000000336 -0.000001826 -0.000002111 48 1 -0.000000496 0.000002962 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006574 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000121 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 2.50D-10 DEPred=-1.26D-10 R=-1.98D+00 Trust test=-1.98D+00 RLast= 2.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.94999371D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72041 0.27959 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84320 0.00000 0.00001 0.00001 0.00001 -2.84319 D6 -0.75745 0.00000 0.00001 0.00001 0.00002 -0.75744 D7 1.35573 -0.00000 0.00001 0.00001 0.00001 1.35575 D8 3.03744 0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02792 -0.00000 -0.00001 -0.00001 -0.00001 -1.02794 D11 1.05843 -0.00000 -0.00001 -0.00001 -0.00001 1.05842 D12 3.12155 -0.00000 -0.00001 -0.00001 -0.00001 3.12154 D13 1.97340 -0.00000 -0.00001 -0.00001 -0.00002 1.97339 D14 -2.22343 -0.00000 -0.00001 -0.00001 -0.00002 -2.22344 D15 -0.16030 -0.00000 -0.00001 -0.00001 -0.00002 -0.16032 D16 -0.01600 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00000 0.00001 -3.02902 D19 0.11910 -0.00000 0.00000 0.00000 0.00001 0.11910 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00001 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 -0.00000 0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 -0.00000 0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 -0.00000 0.00000 -0.00000 -2.98702 D33 -2.99199 -0.00000 -0.00000 0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 0.00000 -0.00000 -0.82030 D35 1.22536 -0.00000 -0.00000 0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 -0.00000 0.00000 -0.00000 1.17485 D37 -2.93665 0.00000 -0.00000 0.00000 -0.00000 -2.93665 D38 -0.89099 -0.00000 -0.00000 0.00000 -0.00000 -0.89100 D39 1.23016 -0.00000 -0.00000 -0.00000 -0.00001 1.23015 D40 -0.85399 -0.00000 -0.00000 -0.00000 -0.00001 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00001 -2.96119 D42 -2.99823 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20081 0.00000 -0.00000 -0.00000 -0.00001 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00001 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07154 0.00000 -0.00001 -0.00000 -0.00001 -3.07155 D49 0.06360 0.00000 -0.00001 -0.00001 -0.00001 0.06359 D50 1.14877 -0.00000 -0.00001 -0.00000 -0.00001 1.14877 D51 -1.99926 -0.00000 -0.00001 -0.00001 -0.00001 -1.99928 D52 -0.96992 -0.00000 -0.00001 -0.00000 -0.00001 -0.96993 D53 2.16523 -0.00000 -0.00001 -0.00001 -0.00002 2.16521 D54 1.11856 0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00001 0.00000 -0.00001 1.92999 D64 -1.22227 -0.00000 -0.00001 0.00000 -0.00001 -1.22227 D65 -2.17095 0.00000 -0.00001 0.00000 -0.00001 -2.17096 D66 0.95997 0.00000 -0.00001 0.00000 -0.00001 0.95996 D67 -0.10475 -0.00000 -0.00001 0.00000 -0.00001 -0.10475 D68 3.02617 -0.00000 -0.00001 0.00000 -0.00001 3.02617 D69 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13088 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13139 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92630 -0.00000 -0.00003 0.00001 -0.00002 -2.92632 D90 0.21692 -0.00000 -0.00003 0.00001 -0.00002 0.21690 D91 0.22997 -0.00000 -0.00003 0.00001 -0.00003 0.22994 D92 -2.91000 -0.00000 -0.00003 0.00001 -0.00002 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.080668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701264 2.596194 2 9 0 -3.549683 -0.999951 1.766491 3 9 0 -6.991855 -0.956894 -1.399017 4 8 0 -0.814833 0.236526 -1.265615 5 7 0 -2.119244 2.019135 0.700694 6 7 0 1.555788 -1.052668 0.249852 7 7 0 -1.848978 2.725769 -0.421577 8 7 0 -3.658819 3.572154 0.623497 9 7 0 8.633207 0.990227 -1.670496 10 6 0 -1.514160 -0.222351 -0.134564 11 6 0 -0.878708 -1.580827 0.288842 12 6 0 -1.367235 0.817529 1.004056 13 6 0 -2.998765 -0.433025 -0.467695 14 6 0 -0.818958 -2.561847 -0.886524 15 6 0 0.489515 -1.408363 0.897822 16 6 0 -3.943042 -0.806160 0.487318 17 6 0 -3.470917 -0.247434 -1.767013 18 6 0 2.659046 -0.984249 1.074819 19 6 0 -5.286132 -0.988487 0.208126 20 6 0 -4.810072 -0.419746 -2.100282 21 6 0 -3.203842 2.529765 1.300526 22 6 0 2.417612 -1.300345 2.383221 23 6 0 -5.695390 -0.787369 -1.100676 24 6 0 3.954101 -0.573983 0.498417 25 6 0 -2.799315 3.644591 -0.421977 26 6 0 5.152284 -0.726578 1.207336 27 6 0 3.990550 -0.017033 -0.785821 28 6 0 6.357722 -0.323902 0.655577 29 6 0 5.190590 0.387143 -1.349154 30 6 0 6.379795 0.236079 -0.627261 31 6 0 7.625999 0.652870 -1.204331 32 1 0 -1.530184 -1.997611 1.061709 33 1 0 -0.313091 1.081630 1.107592 34 1 0 -1.735281 0.429385 1.952632 35 1 0 -0.160353 -2.178875 -1.666816 36 1 0 -1.815119 -2.714653 -1.308433 37 1 0 -0.436391 -3.527055 -0.546648 38 1 0 -1.012764 1.183322 -1.366080 39 1 0 -2.758123 0.033440 -2.532435 40 1 0 -5.983030 -1.275003 0.985249 41 1 0 -5.163974 -0.273240 -3.113410 42 1 0 -3.613193 2.120656 2.212755 43 1 0 3.102529 -1.307169 3.218084 44 1 0 -2.866936 4.390554 -1.200600 45 1 0 5.152786 -1.174187 2.194891 46 1 0 3.064274 0.097121 -1.336155 47 1 0 7.280720 -0.446842 1.210496 48 1 0 5.210256 0.820029 -2.342845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755389 4.676627 0.000000 4 O 4.599872 4.266373 6.292665 0.000000 5 N 5.073740 3.506702 6.083409 2.957287 0.000000 6 N 2.560113 5.326238 8.705753 3.094916 4.810935 7 N 5.960629 4.643385 6.400513 2.824567 1.353465 8 N 7.159247 4.714073 5.975948 4.773197 2.188177 9 N 9.348027 12.813919 15.748255 9.486700 11.058770 10 C 3.851057 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107245 6.372497 2.392318 3.829919 12 C 3.663062 2.940683 6.368648 2.407097 1.449622 13 C 5.014809 2.369916 4.133590 2.419614 2.855132 14 C 3.920866 4.115200 6.398686 2.823937 5.019502 15 C 1.745041 4.151688 7.839017 3.014539 4.311870 16 C 5.234251 1.352246 3.588348 3.734388 3.369579 17 C 6.251323 3.613604 3.610506 2.745979 3.613023 18 C 2.534341 6.247158 9.962956 4.362999 5.656177 19 C 6.542589 2.333214 2.343799 4.864677 4.395179 20 C 7.400045 4.108181 2.353821 4.133920 4.586302 21 C 5.942884 3.577097 5.813206 4.189437 1.340483 22 C 1.715558 6.006597 10.146987 5.111231 5.867956 23 C 7.497705 3.587464 1.341106 4.989529 4.889808 24 C 3.981610 7.622089 11.115792 5.148929 6.606868 25 C 7.097825 5.188855 6.301243 4.032963 2.089257 26 C 4.705624 8.724197 12.422811 6.530662 7.789143 27 C 4.968942 8.020944 11.039591 4.835929 6.609485 28 C 6.079612 9.992390 13.521584 7.446517 8.794931 29 C 6.287202 9.382092 12.256463 6.007893 7.765240 30 C 6.759436 10.288457 13.446925 7.222892 8.785010 31 C 8.190471 11.681330 14.707511 8.451317 10.023251 32 H 2.775271 2.360174 6.080141 3.304471 4.075730 33 H 3.334496 3.904184 7.419201 2.568668 2.075252 34 H 3.346087 2.317262 6.386461 3.352839 2.059632 35 H 4.387977 4.966388 6.945096 2.534457 5.202465 36 H 4.787573 3.924802 5.467770 3.116386 5.151488 37 H 3.827534 4.629197 7.092698 3.850283 5.928582 38 H 5.212920 4.584282 6.350680 0.972467 2.488862 39 H 6.458470 4.491685 4.493316 2.328616 3.847633 40 H 6.949000 2.570441 2.608380 5.836211 5.085387 41 H 8.352865 5.191096 2.597629 4.752813 5.391916 42 H 5.822972 3.152994 5.825080 4.845598 2.128032 43 H 2.452441 6.815675 11.105714 6.150794 6.683447 44 H 8.043871 6.190906 6.756443 4.633714 3.130110 45 H 4.439282 8.714750 12.667111 7.041143 8.081606 46 H 4.898209 7.387449 10.111411 3.882253 5.891668 47 H 6.780240 10.858761 14.518130 8.493298 9.731406 48 H 7.108252 9.845583 12.366882 6.148382 8.026366 6 7 8 9 10 6 N 0.000000 7 N 5.130286 0.000000 8 N 6.980023 2.254789 0.000000 9 N 7.612557 10.698042 12.768033 0.000000 10 C 3.203402 2.980921 4.424080 10.334336 0.000000 11 C 2.491434 4.471340 5.864659 10.046186 1.558374 12 C 3.551130 2.430203 3.603352 10.353352 1.548998 13 C 4.652181 3.361862 4.203312 11.780287 1.536037 14 C 3.034533 5.407032 6.926106 10.127945 2.553819 15 C 1.297429 4.929544 6.487641 8.869567 2.546990 16 C 5.509472 4.205439 4.389643 12.885853 2.574303 17 C 5.475757 3.644286 4.509889 12.167619 2.548415 18 C 1.379286 6.027082 7.802559 6.864831 4.411207 19 C 6.842349 5.099632 4.860054 14.184236 3.864217 20 C 6.815270 4.634694 4.967859 13.523850 3.842662 21 C 6.049117 2.199935 1.323611 12.300930 3.533929 22 C 2.314163 6.502329 7.985042 7.766142 4.791675 23 C 7.380643 5.253399 5.111344 14.449680 4.328429 24 C 2.458217 6.738730 8.669640 5.389338 5.515994 25 C 6.440692 1.321883 1.355364 11.802839 4.085030 26 C 3.736026 7.974316 9.821176 4.831787 6.818828 27 C 2.841342 6.461867 8.566289 4.832338 5.546903 28 C 4.873836 8.821036 10.747623 3.509329 7.912090 29 C 4.223939 7.475633 9.609771 3.509784 6.841081 30 C 5.069638 8.599626 10.652115 2.595178 7.922590 31 C 6.470778 9.730612 11.798742 1.159995 9.244076 32 H 3.327950 4.961057 5.978746 10.940139 2.140765 33 H 2.963724 2.720386 4.198923 9.368158 2.164691 34 H 3.990874 3.305023 3.917090 10.997598 2.197736 35 H 2.808398 5.334567 7.110495 9.347189 2.829943 36 H 4.068595 5.512336 6.830485 11.091653 2.771302 37 H 3.275024 6.411618 7.883657 10.194434 3.500353 38 H 3.769396 1.992606 4.082468 9.652705 1.934928 39 H 5.246959 3.539901 4.826351 11.463890 2.713422 40 H 7.577864 5.922475 5.387740 15.027263 4.725765 41 H 7.554749 5.218162 5.569293 13.929844 4.711396 42 H 6.375056 3.227743 2.152829 12.896970 3.924987 43 H 3.356721 7.350451 8.732439 7.730760 5.807830 44 H 7.161911 2.101101 2.150392 12.001514 4.923955 45 H 4.091007 8.430911 10.131211 5.633759 7.126046 46 H 2.472440 5.646794 7.817677 5.649995 4.744254 47 H 5.836498 9.802067 11.669208 3.492064 8.899972 48 H 4.856357 7.560152 9.748532 3.492509 7.154078 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900586 3.870920 2.495299 0.000000 16 C 3.166961 3.088392 1.393893 3.837939 4.492073 17 C 3.567075 3.638468 1.394848 3.628313 4.912650 18 C 3.672788 4.411615 5.890163 4.293273 2.217671 19 C 4.447783 4.387819 2.448943 4.861005 5.831816 20 C 4.744644 4.798010 2.438514 4.689435 6.168600 21 C 4.829775 2.528394 3.456413 6.032858 5.414048 22 C 3.915460 4.551105 6.181999 4.770535 2.436316 23 C 5.075506 5.073315 2.792492 5.193671 6.529371 24 C 4.941022 5.523459 7.021082 5.352734 3.585955 25 C 5.612396 3.475155 4.082747 6.531270 6.171760 26 C 6.160052 6.702963 8.326554 6.588490 4.722504 27 C 5.225900 5.710168 7.008908 5.442205 4.126464 28 C 7.353929 7.816602 9.424304 7.674061 5.972486 29 C 6.587285 6.980537 8.277390 6.710085 5.511157 30 C 7.538319 7.938246 9.403752 7.727719 6.302813 31 C 8.919025 9.261876 10.705486 9.041721 7.719918 32 H 1.093368 2.820442 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624547 34 H 2.746429 1.088995 2.863237 4.224681 3.072403 35 H 2.167554 4.191486 3.541534 1.090542 2.755610 36 H 2.171109 4.245529 2.704382 1.092563 3.447506 37 H 2.163675 4.706014 4.018086 1.092474 2.726289 38 H 3.224478 2.424252 2.713646 3.780718 3.754853 39 H 3.754685 3.880224 2.130412 3.633855 4.938888 40 H 5.160680 5.067998 3.424297 5.641555 6.474509 41 H 5.625709 5.706008 3.422494 5.392208 7.024274 42 H 4.987968 2.864161 3.752815 6.272090 5.569133 43 H 4.950312 5.421720 7.181565 5.813784 3.495954 44 H 6.467525 4.458265 4.880722 7.254567 7.021153 45 H 6.338557 6.920672 8.607350 6.861665 4.845960 46 H 4.582928 5.062988 6.147823 4.727766 3.726462 47 H 8.289248 8.742333 10.415581 8.629920 6.866058 48 H 7.054457 7.380050 8.513188 7.064657 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796717 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756218 1.390718 8.135580 2.424634 0.000000 21 C 3.512282 4.146560 6.839057 4.231710 4.779654 22 C 6.655568 7.280649 1.367525 8.010991 8.550829 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900563 7.769795 1.475712 9.254080 9.142635 25 C 4.684455 4.172293 7.311652 5.295914 4.835152 26 C 9.124128 9.134327 2.510018 10.489402 10.501573 27 C 8.073753 7.529231 2.484027 9.380218 8.907354 28 C 10.313419 10.123090 3.780479 11.671385 11.503199 29 C 9.392541 8.694769 3.763652 10.680786 10.061238 30 C 10.435013 9.928209 4.269689 11.759731 11.305442 31 C 11.782748 11.147588 5.704849 13.092449 12.514356 32 H 2.751611 3.851134 4.310072 3.981719 4.821360 33 H 4.138240 4.472319 3.619742 5.461278 5.724284 34 H 2.923683 4.160082 4.698833 4.202643 5.157662 35 H 4.564358 3.834102 4.110074 5.586237 4.990222 36 H 3.375666 3.006515 5.356524 4.162635 3.855304 37 H 4.557297 4.631798 4.321660 5.525759 5.585538 38 H 3.997456 2.872339 4.913099 5.045449 4.186697 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839261 2.163305 8.902047 3.399868 1.083115 42 H 3.413530 4.633211 7.090579 4.060053 5.146694 43 H 7.572856 8.317717 2.212360 8.918017 9.575061 44 H 5.568924 4.711322 8.037570 6.063918 5.265377 45 H 9.262037 9.535399 2.740325 10.627923 10.875489 46 H 7.296810 6.558436 2.673269 8.561112 7.928201 47 H 11.252774 11.158093 4.654792 12.618396 12.535919 48 H 9.717879 8.765491 4.630823 10.952276 10.099646 21 22 23 24 25 21 C 0.000000 22 C 6.887868 0.000000 23 C 4.793430 8.844291 0.000000 24 C 7.843009 2.537891 9.783420 0.000000 25 C 2.091290 7.716078 5.337617 8.015742 0.000000 26 C 8.968684 3.031558 11.090656 1.400534 9.218986 27 C 7.911909 3.763490 9.721625 1.400282 7.722833 28 C 9.999144 4.411650 12.189206 2.421701 10.037997 29 C 9.059698 4.946479 10.951976 2.422021 8.678087 30 C 10.041088 5.207926 12.127722 2.794161 9.793679 31 C 11.273088 6.619130 13.399420 4.229344 10.874265 32 H 4.832733 4.221098 4.846601 5.693979 5.970466 33 H 3.238944 3.841585 6.110544 4.617476 3.884541 34 H 2.644525 4.519280 5.146421 5.957396 4.136241 35 H 6.343440 4.880627 5.735280 4.918602 6.513563 36 H 6.019895 5.791770 4.337521 6.413352 6.495724 37 H 6.910565 4.657006 5.955661 5.393442 7.551918 38 H 3.704662 5.656265 5.087342 5.588758 3.184484 39 H 4.595857 7.261604 3.369154 7.389789 4.182839 40 H 4.722239 8.516206 2.161390 9.973716 6.026502 41 H 5.584066 9.420634 2.144255 9.811984 5.308938 42 H 1.080325 6.935626 4.875549 8.213646 3.150650 43 H 7.626887 1.079885 9.814543 2.942673 8.520665 44 H 3.135550 8.553161 5.900934 8.605803 1.080411 45 H 9.184356 2.744551 11.344308 2.162202 9.659427 46 H 7.222127 4.025524 8.807354 2.146585 6.913894 47 H 10.899282 5.074797 13.184723 3.404352 11.000541 48 H 9.327079 5.884773 11.093233 3.404991 8.707532 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803830 6.149355 8.073742 7.527823 8.391052 33 H 5.757594 4.828396 6.832247 6.066995 6.965586 34 H 7.023551 6.362670 8.230826 7.672762 8.517492 35 H 6.212410 4.762323 7.163780 5.942891 7.048845 36 H 7.669827 6.423089 8.738900 7.661773 8.736557 37 H 6.492489 5.654668 7.606938 6.901295 7.786402 38 H 6.948237 5.177906 7.789922 6.254262 7.489529 39 H 8.782827 6.971212 9.663837 8.044084 9.336610 40 H 11.151023 10.207423 12.381738 11.535248 12.558781 41 H 11.193727 9.449266 12.122595 10.524528 11.819430 42 H 9.270987 8.448556 10.383632 9.653956 10.558273 43 H 2.929452 4.299336 4.257879 5.300034 5.282874 44 H 9.812802 8.162352 10.524534 8.998505 10.153345 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279975 3.311367 0.000000 34 H 9.881798 2.593476 1.778241 0.000000 35 H 8.298190 3.058453 4.283873 4.731154 0.000000 36 H 10.024259 2.492571 4.743947 4.530551 1.775879 37 H 9.105298 2.474347 4.898132 4.856638 1.774418 38 H 8.656545 4.034875 2.572729 3.479124 3.481583 39 H 10.487018 4.307073 4.508512 4.617230 3.520233 40 H 13.918212 4.511745 6.141408 4.678048 6.461733 41 H 12.964786 5.797370 6.571423 6.157467 5.546196 42 H 11.838510 4.756465 3.632028 2.540593 6.742339 43 H 6.622786 5.156422 4.671937 5.293523 5.938730 44 H 11.138761 6.907504 4.774815 5.187907 7.120418 45 H 4.583627 6.828193 6.012217 7.076412 6.644670 46 H 4.597344 5.589875 4.283428 5.827714 3.960773 47 H 2.675813 8.947572 7.746792 9.088829 8.163849 48 H 2.675812 8.060001 6.517770 8.175831 6.188206 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980114 4.815737 0.000000 39 H 3.152689 4.691579 2.393511 0.000000 40 H 4.970417 6.179292 6.022927 4.948349 0.000000 41 H 4.520316 6.286940 4.733633 2.493933 4.298068 42 H 6.245962 7.042941 4.522044 5.253994 4.318957 43 H 6.830346 5.623616 6.644752 8.319431 9.355958 44 H 7.183447 8.308053 3.708325 4.557420 6.825431 45 H 7.949719 6.655143 7.500158 9.294539 11.201777 46 H 5.631636 5.100258 4.219356 5.944362 9.440622 47 H 9.706815 8.492883 8.836179 10.724671 13.291488 48 H 7.932205 7.349019 6.309677 8.009352 11.864022 41 42 43 44 45 41 H 0.000000 42 H 6.041829 0.000000 43 H 10.463837 7.606680 0.000000 44 H 5.539513 4.166573 9.360733 0.000000 45 H 11.637238 9.364759 2.295248 10.334973 0.000000 46 H 8.426142 7.828028 4.765982 7.323332 4.294927 47 H 13.175610 11.237167 4.714642 11.497336 2.454825 48 H 10.460098 10.014908 6.315965 8.904741 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238049956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816883003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2901 1144. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000564 -0.000003523 -0.000002307 2 9 0.000000381 -0.000002274 -0.000000417 3 9 -0.000000404 0.000001980 0.000000430 4 8 -0.000000242 0.000001727 0.000000620 5 7 0.000000061 -0.000000910 0.000003467 6 7 -0.000000128 -0.000000439 -0.000001596 7 7 0.000000159 0.000000449 0.000004036 8 7 0.000000354 -0.000000774 0.000005760 9 7 -0.000000236 0.000001960 -0.000000601 10 6 -0.000000085 0.000000119 0.000000222 11 6 0.000000007 -0.000000353 -0.000001744 12 6 0.000000265 -0.000001348 0.000001455 13 6 -0.000000170 0.000000667 0.000000316 14 6 -0.000000281 0.000001188 -0.000003051 15 6 0.000000317 -0.000001140 -0.000001944 16 6 0.000000184 -0.000000522 -0.000000120 17 6 -0.000000383 0.000002376 0.000000621 18 6 0.000000149 -0.000001543 -0.000001872 19 6 0.000000002 -0.000000156 0.000000036 20 6 -0.000000461 0.000002878 0.000000625 21 6 0.000000458 -0.000001681 0.000004126 22 6 0.000000528 -0.000003244 -0.000002052 23 6 -0.000000224 0.000001598 0.000000473 24 6 0.000000139 -0.000000803 -0.000001546 25 6 -0.000000192 0.000000715 0.000005566 26 6 0.000000337 -0.000001791 -0.000002009 27 6 -0.000000159 0.000000954 -0.000000887 28 6 0.000000189 -0.000001012 -0.000001964 29 6 -0.000000113 0.000001630 -0.000000479 30 6 -0.000000008 0.000000647 -0.000001087 31 6 -0.000000643 0.000001226 -0.000000624 32 1 0.000000205 -0.000001390 -0.000002185 33 1 0.000000258 -0.000001454 0.000001601 34 1 0.000000487 -0.000002541 0.000001072 35 1 -0.000000442 0.000002161 -0.000002714 36 1 -0.000000369 0.000001746 -0.000003055 37 1 -0.000000223 0.000000697 -0.000004431 38 1 -0.000000223 0.000001786 0.000001915 39 1 -0.000000604 0.000003336 0.000000794 40 1 0.000000204 -0.000001154 -0.000000178 41 1 -0.000000730 0.000004193 0.000000932 42 1 0.000000612 -0.000002811 0.000003712 43 1 0.000000738 -0.000004377 -0.000002285 44 1 -0.000000131 0.000001610 0.000006553 45 1 0.000000478 -0.000003134 -0.000002625 46 1 -0.000000321 0.000001689 -0.000000441 47 1 0.000000242 -0.000001900 -0.000002171 48 1 -0.000000544 0.000002944 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006553 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000080 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -3.59D-11 DEPred=-3.08D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.53260973D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00001 -0.00001 3.12249 D5 -2.84319 -0.00000 0.00000 -0.00001 -0.00001 -2.84320 D6 -0.75744 0.00000 0.00000 -0.00001 -0.00001 -0.75745 D7 1.35575 0.00000 0.00000 -0.00001 -0.00001 1.35574 D8 3.03744 -0.00000 0.00000 0.00000 0.00000 3.03745 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 0.00000 0.00000 0.00001 0.00001 -1.02793 D11 1.05842 0.00000 0.00000 0.00001 0.00001 1.05843 D12 3.12154 0.00000 0.00000 0.00001 0.00001 3.12155 D13 1.97339 0.00000 0.00000 0.00002 0.00002 1.97340 D14 -2.22344 0.00000 0.00000 0.00001 0.00001 -2.22343 D15 -0.16032 0.00000 0.00000 0.00001 0.00001 -0.16030 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00001 -0.00001 -3.02903 D19 0.11910 0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D30 -0.92118 0.00000 0.00000 0.00001 0.00001 -0.92117 D31 1.25051 -0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98702 0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99199 0.00000 0.00000 0.00001 0.00001 -2.99198 D34 -0.82030 0.00000 0.00000 0.00001 0.00001 -0.82029 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17485 -0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93665 -0.00000 0.00000 0.00001 0.00001 -2.93664 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 -0.00000 0.00000 0.00001 0.00001 1.23016 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96119 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99823 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88803 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00001 0.00001 -3.07154 D49 0.06359 0.00000 0.00000 0.00002 0.00002 0.06361 D50 1.14877 0.00000 0.00000 0.00001 0.00001 1.14878 D51 -1.99928 0.00000 0.00000 0.00002 0.00002 -1.99926 D52 -0.96993 -0.00000 0.00000 0.00001 0.00001 -0.96992 D53 2.16521 0.00000 0.00000 0.00002 0.00002 2.16523 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00002 0.00002 1.93001 D64 -1.22227 0.00000 0.00000 0.00002 0.00002 -1.22225 D65 -2.17096 0.00000 0.00000 0.00002 0.00002 -2.17094 D66 0.95996 0.00000 0.00000 0.00002 0.00002 0.95998 D67 -0.10475 0.00000 0.00000 0.00002 0.00002 -0.10473 D68 3.02617 0.00000 0.00000 0.00002 0.00002 3.02619 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D70 3.13087 0.00000 0.00000 0.00001 0.00001 3.13088 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00001 -0.00001 -3.13278 D74 0.01624 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00001 0.00001 -3.12333 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13044 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92632 0.00000 0.00000 0.00009 0.00009 -2.92623 D90 0.21690 0.00000 0.00000 0.00009 0.00009 0.21699 D91 0.22994 0.00000 0.00000 0.00009 0.00009 0.23003 D92 -2.91002 0.00000 0.00000 0.00009 0.00009 -2.90993 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00001 0.00001 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11918 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00001 -0.00001 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-6.988957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763209 -1.701283 2.596195 2 9 0 -3.549680 -0.999891 1.766508 3 9 0 -6.991860 -0.956917 -1.398991 4 8 0 -0.814835 0.236499 -1.265635 5 7 0 -2.119222 2.019143 0.700662 6 7 0 1.555781 -1.052667 0.249854 7 7 0 -1.848974 2.725756 -0.421627 8 7 0 -3.658781 3.572180 0.623475 9 7 0 8.633195 0.990276 -1.670462 10 6 0 -1.514159 -0.222357 -0.134575 11 6 0 -0.878714 -1.580832 0.288846 12 6 0 -1.367217 0.817537 1.004031 13 6 0 -2.998767 -0.433030 -0.467694 14 6 0 -0.818969 -2.561865 -0.886508 15 6 0 0.489510 -1.408369 0.897825 16 6 0 -3.943042 -0.806135 0.487332 17 6 0 -3.470921 -0.247477 -1.767017 18 6 0 2.659040 -0.984256 1.074820 19 6 0 -5.286134 -0.988464 0.208149 20 6 0 -4.810078 -0.419795 -2.100278 21 6 0 -3.203802 2.529795 1.300509 22 6 0 2.417610 -1.300362 2.383221 23 6 0 -5.695394 -0.787385 -1.100659 24 6 0 3.954093 -0.573980 0.498422 25 6 0 -2.799301 3.644589 -0.422021 26 6 0 5.152288 -0.726677 1.207299 27 6 0 3.990528 -0.016917 -0.785767 28 6 0 6.357726 -0.323989 0.655546 29 6 0 5.190566 0.387273 -1.349094 30 6 0 6.379783 0.236106 -0.627242 31 6 0 7.625987 0.652909 -1.204305 32 1 0 -1.530194 -1.997603 1.061717 33 1 0 -0.313071 1.081633 1.107552 34 1 0 -1.735254 0.429407 1.952616 35 1 0 -0.160360 -2.178907 -1.666803 36 1 0 -1.815130 -2.714669 -1.308418 37 1 0 -0.436409 -3.527072 -0.546620 38 1 0 -1.012769 1.183292 -1.366118 39 1 0 -2.758127 0.033370 -2.532450 40 1 0 -5.983031 -1.274956 0.985281 41 1 0 -5.163980 -0.273321 -3.113410 42 1 0 -3.613136 2.120704 2.212754 43 1 0 3.102529 -1.307188 3.218081 44 1 0 -2.866931 4.390540 -1.200655 45 1 0 5.152800 -1.174380 2.194812 46 1 0 3.064241 0.097314 -1.336067 47 1 0 7.280734 -0.447009 1.210430 48 1 0 5.210221 0.820246 -2.342747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755380 4.676626 0.000000 4 O 4.599886 4.266373 6.292667 0.000000 5 N 5.073759 3.506681 6.083426 2.957291 0.000000 6 N 2.560114 5.326233 8.705746 3.094911 4.810914 7 N 5.960656 4.643359 6.400515 2.824569 1.353465 8 N 7.159262 4.714049 5.975993 4.773210 2.188177 9 N 9.348023 12.813898 15.748257 9.486693 11.058720 10 C 3.851068 2.891716 5.669527 1.406734 2.467397 11 C 2.834480 3.107255 6.372489 2.392318 3.829918 12 C 3.663080 2.940674 6.368658 2.407097 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855137 14 C 3.920855 4.115221 6.398678 2.823933 5.019503 15 C 1.745042 4.151689 7.839009 3.014542 4.311867 16 C 5.234252 1.352246 3.588348 3.734389 3.369573 17 C 6.251322 3.613604 3.610506 2.745981 3.613046 18 C 2.534341 6.247150 9.962949 4.363001 5.656164 19 C 6.542585 2.333214 2.343799 4.864678 4.395179 20 C 7.400040 4.108181 2.353821 4.133923 4.586326 21 C 5.942895 3.577076 5.813248 4.189447 1.340483 22 C 1.715557 6.006594 10.146980 5.111242 5.867961 23 C 7.497699 3.587464 1.341106 4.989531 4.889823 24 C 3.981608 7.622077 11.115787 5.148927 6.606841 25 C 7.097848 5.188827 6.301260 4.032972 2.089257 26 C 4.705625 8.724197 12.422805 6.530672 7.789164 27 C 4.968937 8.020915 11.039587 4.835907 6.609392 28 C 6.079611 9.992386 13.521581 7.446523 8.794939 29 C 6.287197 9.382063 12.256460 6.007873 7.765147 30 C 6.759432 10.288438 13.446922 7.222885 8.784967 31 C 8.190466 11.681310 14.707511 8.451309 10.023203 32 H 2.775270 2.360187 6.080124 3.304470 4.075729 33 H 3.334525 3.904178 7.419209 2.568664 2.075252 34 H 3.346095 2.317255 6.386475 3.352839 2.059632 35 H 4.387966 4.966407 6.945097 2.534455 5.202467 36 H 4.787565 3.924831 5.467762 3.116378 5.151490 37 H 3.827515 4.629218 7.092684 3.850280 5.928581 38 H 5.212945 4.584273 6.350677 0.972467 2.488868 39 H 6.458469 4.491684 4.493316 2.328619 3.847663 40 H 6.948996 2.570442 2.608379 5.836212 5.085382 41 H 8.352858 5.191095 2.597629 4.752815 5.391946 42 H 5.822972 3.152979 5.825138 4.845607 2.128031 43 H 2.452442 6.815672 11.105707 6.150806 6.683455 44 H 8.043897 6.190877 6.756454 4.633721 3.130111 45 H 4.439284 8.714760 12.667102 7.041160 8.081670 46 H 4.898202 7.387407 10.111405 3.882211 5.891518 47 H 6.780242 10.858765 14.518127 8.493310 9.731441 48 H 7.108246 9.845544 12.366881 6.148351 8.026234 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980003 2.254789 0.000000 9 N 7.612557 10.698007 12.767970 0.000000 10 C 3.203393 2.980918 4.424088 10.334323 0.000000 11 C 2.491434 4.471339 5.864663 10.046189 1.558373 12 C 3.551107 2.430204 3.603352 10.353309 1.548998 13 C 4.652174 3.361856 4.203329 11.780280 1.536038 14 C 3.034540 5.407029 6.926117 10.127966 2.553819 15 C 1.297429 4.929548 6.487638 8.869567 2.546990 16 C 5.509467 4.205422 4.389644 12.885841 2.574303 17 C 5.475749 3.644298 4.509936 12.167621 2.548415 18 C 1.379286 6.027083 7.802543 6.864829 4.411203 19 C 6.842343 5.099620 4.860067 14.184228 3.864217 20 C 6.815262 4.634706 4.967915 13.523854 3.842662 21 C 6.049094 2.199935 1.323611 12.300865 3.533936 22 C 2.314164 6.502348 7.985042 7.766136 4.791680 23 C 7.380637 5.253399 5.111383 14.449679 4.328430 24 C 2.458217 6.738719 8.669610 5.389337 5.515987 25 C 6.440680 1.321883 1.355364 11.802794 4.085032 26 C 3.736019 7.974356 9.821200 4.831786 6.818833 27 C 2.841352 6.461782 8.566184 4.832338 5.546876 28 C 4.873832 8.821063 10.747630 3.509326 7.912091 29 C 4.223946 7.475548 9.609662 3.509785 6.841055 30 C 5.069638 8.599597 10.652063 2.595178 7.922577 31 C 6.470778 9.730578 11.798682 1.159995 9.244062 32 H 3.327952 4.961053 5.978747 10.940142 2.140763 33 H 2.963695 2.720390 4.198920 9.368105 2.164690 34 H 3.990846 3.305023 3.917090 10.997546 2.197737 35 H 2.808403 5.334566 7.110508 9.347210 2.829944 36 H 4.068600 5.512328 6.830499 11.091672 2.771301 37 H 3.275038 6.411616 7.883665 10.194468 3.500352 38 H 3.769393 1.992610 4.082480 9.652694 1.934927 39 H 5.246951 3.539927 4.826408 11.463897 2.713422 40 H 7.577859 5.922458 5.387742 15.027252 4.725765 41 H 7.554741 5.218182 5.569363 13.929854 4.711396 42 H 6.375026 3.227742 2.152829 12.896894 3.924996 43 H 3.356722 7.350475 8.732441 7.730748 5.807837 44 H 7.161903 2.101102 2.150393 12.001475 4.923956 45 H 4.090993 8.430993 10.131282 5.633758 7.126060 46 H 2.472459 5.646643 7.817514 5.649996 4.744209 47 H 5.836490 9.802122 11.669249 3.492060 8.899980 48 H 4.856369 7.560020 9.748374 3.492511 7.154043 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526742 2.528210 0.000000 14 C 1.532140 3.910891 3.075527 0.000000 15 C 1.507526 2.900581 3.870917 2.495298 0.000000 16 C 3.166963 3.088391 1.393893 3.837950 4.492071 17 C 3.567064 3.638480 1.394848 3.628297 4.912643 18 C 3.672787 4.411600 5.890159 4.293274 2.217670 19 C 4.447781 4.387821 2.448943 4.861011 5.831812 20 C 4.744633 4.798022 2.438515 4.689419 6.168592 21 C 4.829777 2.528393 3.456431 6.032867 5.414041 22 C 3.915459 4.551107 6.181999 4.770530 2.436316 23 C 5.075499 5.073324 2.792492 5.193666 6.529364 24 C 4.941023 5.523432 7.021076 5.352742 3.585954 25 C 5.612397 3.475156 4.082749 6.531273 6.171762 26 C 6.160043 6.702974 8.326556 6.588464 4.722498 27 C 5.225910 5.710089 7.008891 5.442257 4.126469 28 C 7.353923 7.816602 9.424304 7.674045 5.972482 29 C 6.587294 6.980461 8.277374 6.710134 5.511161 30 C 7.538320 7.938206 9.403743 7.727735 6.302812 31 C 8.919027 9.261834 10.705477 9.041739 7.719917 32 H 1.093368 2.820443 2.635089 2.149376 2.110275 33 H 2.842350 1.091645 3.462451 4.184171 2.624544 34 H 2.746425 1.088995 2.863243 4.224679 3.072390 35 H 2.167554 4.191483 3.541540 1.090542 2.755608 36 H 2.171109 4.245530 2.704383 1.092563 3.447505 37 H 2.163675 4.706012 4.018084 1.092474 2.726289 38 H 3.224478 2.424256 2.713641 3.780713 3.754861 39 H 3.754671 3.880238 2.130412 3.633828 4.938881 40 H 5.160681 5.067999 3.424297 5.641566 6.474506 41 H 5.625694 5.706023 3.422495 5.392184 7.024264 42 H 4.987970 2.864159 3.752840 6.272101 5.569120 43 H 4.950313 5.421725 7.181567 5.813778 3.495954 44 H 6.467526 4.458266 4.880721 7.254569 7.021157 45 H 6.338539 6.920716 8.607356 6.861608 4.845947 46 H 4.582948 5.062865 6.147796 4.727859 3.726472 47 H 8.289238 8.742353 10.415586 8.629887 6.866051 48 H 7.054473 7.379947 8.513166 7.064732 6.144358 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630562 6.796713 0.000000 19 C 1.383865 2.783045 7.992304 0.000000 20 C 2.756217 1.390718 8.135575 2.424634 0.000000 21 C 3.512288 4.146603 6.839035 4.231727 4.779704 22 C 6.655565 7.280648 1.367525 8.010985 8.550826 23 C 2.364911 2.384075 8.635279 1.385967 1.384972 24 C 7.900555 7.769792 1.475712 9.254072 9.142632 25 C 4.684443 4.172321 7.311649 5.295907 4.835182 26 C 9.124127 9.134327 2.510017 10.489399 10.501571 27 C 8.073733 7.529225 2.484027 9.380204 8.907351 28 C 10.313417 10.123091 3.780479 11.671382 11.503199 29 C 9.392522 8.694764 3.763651 10.680772 10.061238 30 C 10.435001 9.928208 4.269687 11.759722 11.305442 31 C 11.782736 11.147587 5.704847 13.092440 12.514358 32 H 2.751609 3.851117 4.310072 3.981711 4.821341 33 H 4.138240 4.472326 3.619725 5.461281 5.724293 34 H 2.923688 4.160094 4.698808 4.202651 5.157678 35 H 4.564371 3.834095 4.110073 5.586247 4.990216 36 H 3.375682 3.006491 5.356524 4.162646 3.855282 37 H 4.557305 4.631779 4.321665 5.525761 5.585517 38 H 3.997449 2.872340 4.913108 5.045443 4.186698 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865430 8.647422 1.082440 3.409955 41 H 3.839260 2.163305 8.902042 3.399868 1.083115 42 H 3.413547 4.633259 7.090547 4.060085 5.146752 43 H 7.572854 8.317718 2.212359 8.918012 9.575059 44 H 5.568908 4.711346 8.037572 6.063906 5.265403 45 H 9.262043 9.535397 2.740322 10.627922 10.875483 46 H 7.296781 6.558425 2.673268 8.561090 7.928197 47 H 11.252777 11.158095 4.654791 12.618396 12.535919 48 H 9.717854 8.765485 4.630822 10.952258 10.099647 21 22 23 24 25 21 C 0.000000 22 C 6.887862 0.000000 23 C 4.793468 8.844286 0.000000 24 C 7.842973 2.537889 9.783415 0.000000 25 C 2.091291 7.716092 5.337631 8.015726 0.000000 26 C 8.968698 3.031563 11.090653 1.400533 9.219024 27 C 7.911806 3.763481 9.721618 1.400282 7.722739 28 C 9.999143 4.411652 12.189204 2.421700 10.038022 29 C 9.059592 4.946470 10.951971 2.422021 8.677991 30 C 10.041032 5.207921 12.127719 2.794160 9.793643 31 C 11.273026 6.619124 13.399417 4.229342 10.874223 32 H 4.832734 4.221098 4.846586 5.693980 5.970464 33 H 3.238940 3.841595 6.110551 4.617443 3.884543 34 H 2.644524 4.519270 5.146434 5.957360 4.136241 35 H 6.343450 4.880621 5.735282 4.918609 6.513570 36 H 6.019910 5.791765 4.337515 6.413358 6.495725 37 H 6.910571 4.656998 5.955650 5.393457 7.551920 38 H 3.704672 5.656287 5.087339 5.588760 3.184493 39 H 4.595906 7.261606 3.369154 7.389788 4.182883 40 H 4.722247 8.516199 2.161390 9.973707 6.026488 41 H 5.584125 9.420630 2.144255 9.811982 5.308983 42 H 1.080325 6.935607 4.875601 8.213599 3.150650 43 H 7.626882 1.079885 9.814539 2.942668 8.520682 44 H 3.135550 8.553181 5.900942 8.605794 1.080411 45 H 9.184415 2.744564 11.344303 2.162201 9.659512 46 H 7.221970 4.025510 8.807344 2.146585 6.913736 47 H 10.899310 5.074803 13.184722 3.404352 11.000598 48 H 9.326931 5.884762 11.093228 3.404991 8.707384 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720269 2.453949 2.454140 1.435183 32 H 6.803824 6.149364 8.073737 7.527832 8.391053 33 H 5.757611 4.828295 6.832247 6.066898 6.965538 34 H 7.023551 6.362588 8.230815 7.672682 8.517445 35 H 6.212380 4.762383 7.163760 5.942947 7.048861 36 H 7.669802 6.423137 8.738883 7.661819 8.736571 37 H 6.492456 5.654745 7.606919 6.901370 7.786429 38 H 6.948265 5.177865 7.789943 6.254222 7.489521 39 H 8.782828 6.971210 9.663840 8.044085 9.336612 40 H 11.151020 10.207406 12.381734 11.535232 12.558770 41 H 11.193724 9.449268 12.122595 10.524534 11.819433 42 H 9.270986 8.448447 10.383617 9.653844 10.558206 43 H 2.929462 4.299318 4.257883 5.300016 5.282864 44 H 9.812850 8.162263 10.524569 8.998413 10.153316 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279923 3.311372 0.000000 34 H 9.881748 2.593478 1.778241 0.000000 35 H 8.298209 3.058454 4.283863 4.731151 0.000000 36 H 10.024276 2.492572 4.743943 4.530556 1.775879 37 H 9.105329 2.474346 4.898128 4.856635 1.774418 38 H 8.656534 4.034874 2.572733 3.479127 3.481580 39 H 10.487022 4.307054 4.508522 4.617243 3.520215 40 H 13.918201 4.511742 6.141409 4.678055 6.461747 41 H 12.964792 5.797348 6.571434 6.157484 5.546183 42 H 11.838437 4.756468 3.632020 2.540590 6.742350 43 H 6.622775 5.156423 4.671951 5.293516 5.938722 44 H 11.138726 6.907500 4.774817 5.187907 7.120425 45 H 4.583627 6.828177 6.012277 7.076445 6.644607 46 H 4.597344 5.589890 4.283269 5.827596 3.960886 47 H 2.675811 8.947564 7.746819 9.088839 8.163811 48 H 2.675813 8.060015 6.517640 8.175728 6.188292 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980102 4.815735 0.000000 39 H 3.152652 4.691550 2.393518 0.000000 40 H 4.970435 6.179301 6.022920 4.948348 0.000000 41 H 4.520285 6.286910 4.733636 2.493933 4.298068 42 H 6.245983 7.042948 4.522054 5.254043 4.318981 43 H 6.830342 5.623606 6.644776 8.319435 9.355952 44 H 7.183446 8.308055 3.708333 4.557461 6.825411 45 H 7.949664 6.655063 7.500205 9.294538 11.201777 46 H 5.631720 5.100387 4.219272 5.944358 9.440599 47 H 9.706782 8.492839 8.836214 10.724675 13.291488 48 H 7.932277 7.349127 6.309612 8.009353 11.864001 41 42 43 44 45 41 H 0.000000 42 H 6.041895 0.000000 43 H 10.463835 7.606661 0.000000 44 H 5.539555 4.166574 9.360757 0.000000 45 H 11.637228 9.364803 2.295283 10.335067 0.000000 46 H 8.426146 7.827873 4.765958 7.323177 4.294926 47 H 13.175609 11.237180 4.714654 11.497404 2.454828 48 H 10.460108 10.014759 6.315943 8.904591 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478158 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627176 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241245031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820078205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2976 209. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000422 -0.000003575 -0.000002471 2 9 0.000000310 -0.000002260 -0.000000373 3 9 -0.000000565 0.000002048 0.000000383 4 8 -0.000000573 0.000001897 0.000000325 5 7 -0.000000215 -0.000000859 0.000003305 6 7 0.000000079 -0.000000609 -0.000001331 7 7 0.000000225 0.000000427 0.000003732 8 7 -0.000000053 -0.000001223 0.000005227 9 7 -0.000000656 0.000001823 -0.000000497 10 6 -0.000000065 0.000000123 0.000000554 11 6 0.000000078 -0.000000293 -0.000001706 12 6 0.000000249 -0.000001317 0.000001122 13 6 -0.000000150 0.000000713 0.000000082 14 6 -0.000000268 0.000001015 -0.000003162 15 6 0.000000178 -0.000001193 -0.000001775 16 6 0.000000522 -0.000000506 0.000000163 17 6 -0.000000506 0.000002517 0.000000489 18 6 0.000000396 -0.000001300 -0.000001631 19 6 -0.000000427 -0.000000156 -0.000000287 20 6 -0.000000393 0.000002855 0.000000640 21 6 0.000000734 -0.000001496 0.000004360 22 6 0.000000668 -0.000003275 -0.000002311 23 6 0.000000108 0.000001506 0.000000699 24 6 0.000000056 -0.000000954 -0.000001617 25 6 0.000000272 0.000000760 0.000006254 26 6 0.000000222 -0.000001619 -0.000002207 27 6 -0.000000217 0.000000857 -0.000000820 28 6 -0.000000146 -0.000001259 -0.000001570 29 6 -0.000000380 0.000001487 -0.000000421 30 6 -0.000000213 0.000000643 -0.000001159 31 6 0.000000395 0.000001597 -0.000000954 32 1 0.000000297 -0.000001495 -0.000002072 33 1 0.000000326 -0.000001476 0.000001596 34 1 0.000000399 -0.000002537 0.000001078 35 1 -0.000000461 0.000002167 -0.000002646 36 1 -0.000000401 0.000001718 -0.000003060 37 1 -0.000000210 0.000000678 -0.000004466 38 1 -0.000000196 0.000001843 0.000001945 39 1 -0.000000438 0.000003467 0.000000859 40 1 0.000000287 -0.000001182 -0.000000129 41 1 -0.000000749 0.000004243 0.000000983 42 1 0.000000418 -0.000002770 0.000003802 43 1 0.000000719 -0.000004355 -0.000002348 44 1 -0.000000163 0.000001606 0.000006571 45 1 0.000000494 -0.000003059 -0.000002514 46 1 -0.000000247 0.000001641 -0.000000459 47 1 0.000000333 -0.000001816 -0.000002110 48 1 -0.000000495 0.000002952 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006571 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000115 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 2.32D-11 DEPred=-6.99D-11 R=-3.32D-01 Trust test=-3.32D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.86682400D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57678 0.42322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 0.00000 2.11332 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 0.00000 -0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84320 0.00000 0.00001 0.00001 0.00001 -2.84319 D6 -0.75745 0.00000 0.00001 0.00001 0.00001 -0.75744 D7 1.35574 -0.00000 0.00000 0.00001 0.00001 1.35575 D8 3.03745 0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02793 -0.00000 -0.00000 -0.00000 -0.00001 -1.02794 D11 1.05843 -0.00000 -0.00000 -0.00000 -0.00001 1.05842 D12 3.12155 -0.00000 -0.00000 -0.00000 -0.00001 3.12154 D13 1.97340 -0.00000 -0.00001 -0.00001 -0.00001 1.97339 D14 -2.22343 -0.00000 -0.00001 -0.00001 -0.00001 -2.22344 D15 -0.16030 -0.00000 -0.00001 -0.00001 -0.00001 -0.16032 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00000 0.00001 -3.02903 D19 0.11910 -0.00000 0.00000 0.00000 0.00000 0.11910 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13859 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92117 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 -0.00000 0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 -0.00000 0.00000 -0.00000 -2.98702 D33 -2.99198 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82029 -0.00000 -0.00000 -0.00000 -0.00000 -0.82030 D35 1.22536 -0.00000 -0.00000 -0.00000 -0.00000 1.22536 D36 1.17485 0.00000 -0.00000 0.00000 -0.00000 1.17485 D37 -2.93664 0.00000 -0.00000 0.00000 -0.00000 -2.93665 D38 -0.89099 0.00000 -0.00000 0.00000 -0.00000 -0.89099 D39 1.23016 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85399 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00001 -2.96119 D42 -2.99823 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07154 0.00000 -0.00000 -0.00000 -0.00001 -3.07155 D49 0.06361 0.00000 -0.00001 -0.00001 -0.00001 0.06360 D50 1.14878 -0.00000 -0.00000 -0.00000 -0.00001 1.14877 D51 -1.99926 -0.00000 -0.00001 -0.00001 -0.00001 -1.99927 D52 -0.96992 -0.00000 -0.00001 -0.00000 -0.00001 -0.96993 D53 2.16523 -0.00000 -0.00001 -0.00001 -0.00001 2.16522 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 -0.00001 0.00000 -0.00001 1.93001 D64 -1.22225 -0.00000 -0.00001 0.00000 -0.00001 -1.22226 D65 -2.17094 0.00000 -0.00001 0.00000 -0.00001 -2.17094 D66 0.95998 -0.00000 -0.00001 0.00000 -0.00001 0.95997 D67 -0.10473 -0.00000 -0.00001 0.00000 -0.00001 -0.10474 D68 3.02619 -0.00000 -0.00001 0.00000 -0.00001 3.02618 D69 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13088 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13139 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12333 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13044 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92623 -0.00000 -0.00004 0.00000 -0.00003 -2.92627 D90 0.21699 -0.00000 -0.00004 0.00000 -0.00003 0.21695 D91 0.23003 -0.00000 -0.00004 0.00000 -0.00004 0.23000 D92 -2.90993 -0.00000 -0.00004 0.00000 -0.00003 -2.90997 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.808372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701280 2.596195 2 9 0 -3.549680 -0.999923 1.766502 3 9 0 -6.991860 -0.956897 -1.398996 4 8 0 -0.814835 0.236507 -1.265627 5 7 0 -2.119230 2.019138 0.700671 6 7 0 1.555784 -1.052669 0.249855 7 7 0 -1.848967 2.725759 -0.421609 8 7 0 -3.658797 3.572165 0.623469 9 7 0 8.633197 0.990266 -1.670476 10 6 0 -1.514159 -0.222358 -0.134569 11 6 0 -0.878711 -1.580833 0.288846 12 6 0 -1.367224 0.817532 1.004041 13 6 0 -2.998766 -0.433029 -0.467693 14 6 0 -0.818965 -2.561862 -0.886512 15 6 0 0.489513 -1.408369 0.897825 16 6 0 -3.943041 -0.806148 0.487328 17 6 0 -3.470921 -0.247455 -1.767013 18 6 0 2.659043 -0.984255 1.074820 19 6 0 -5.286133 -0.988473 0.208143 20 6 0 -4.810078 -0.419767 -2.100276 21 6 0 -3.203821 2.529781 1.300505 22 6 0 2.417612 -1.300359 2.383221 23 6 0 -5.695394 -0.787373 -1.100662 24 6 0 3.954097 -0.573982 0.498420 25 6 0 -2.799299 3.644587 -0.422012 26 6 0 5.152287 -0.726640 1.207313 27 6 0 3.990535 -0.016960 -0.785787 28 6 0 6.357724 -0.323955 0.655557 29 6 0 5.190574 0.387227 -1.349115 30 6 0 6.379786 0.236099 -0.627249 31 6 0 7.625990 0.652901 -1.204315 32 1 0 -1.530189 -1.997609 1.061717 33 1 0 -0.313079 1.081630 1.107569 34 1 0 -1.735267 0.429398 1.952622 35 1 0 -0.160359 -2.178899 -1.666806 36 1 0 -1.815127 -2.714667 -1.308420 37 1 0 -0.436402 -3.527069 -0.546629 38 1 0 -1.012762 1.183302 -1.366100 39 1 0 -2.758127 0.033406 -2.532441 40 1 0 -5.983029 -1.274976 0.985271 41 1 0 -5.163981 -0.273275 -3.113404 42 1 0 -3.613168 2.120682 2.212741 43 1 0 3.102531 -1.307184 3.218082 44 1 0 -2.866922 4.390543 -1.200642 45 1 0 5.152796 -1.174309 2.194841 46 1 0 3.064252 0.097242 -1.336099 47 1 0 7.280729 -0.446945 1.210454 48 1 0 5.210232 0.820169 -2.342782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755387 4.676627 0.000000 4 O 4.599882 4.266373 6.292666 0.000000 5 N 5.073756 3.506696 6.083413 2.957288 0.000000 6 N 2.560113 5.326233 8.705751 3.094914 4.810921 7 N 5.960646 4.643378 6.400515 2.824566 1.353465 8 N 7.159262 4.714066 5.975958 4.773198 2.188177 9 N 9.348025 12.813905 15.748255 9.486694 11.058734 10 C 3.851065 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107248 6.372495 2.392319 3.829919 12 C 3.663076 2.940680 6.368651 2.407097 1.449622 13 C 5.014812 2.369915 4.133590 2.419614 2.855133 14 C 3.920858 4.115208 6.398686 2.823936 5.019502 15 C 1.745041 4.151687 7.839015 3.014542 4.311869 16 C 5.234252 1.352246 3.588348 3.734388 3.369577 17 C 6.251325 3.613604 3.610506 2.745979 3.613028 18 C 2.534341 6.247152 9.962954 4.363001 5.656170 19 C 6.542588 2.333214 2.343800 4.864677 4.395178 20 C 7.400045 4.108181 2.353821 4.133921 4.586308 21 C 5.942898 3.577091 5.813215 4.189438 1.340483 22 C 1.715558 6.006595 10.146985 5.111239 5.867962 23 C 7.497704 3.587464 1.341106 4.989529 4.889811 24 C 3.981609 7.622081 11.115790 5.148928 6.606850 25 C 7.097841 5.188847 6.301248 4.032964 2.089257 26 C 4.705625 8.724196 12.422809 6.530668 7.789156 27 C 4.968939 8.020925 11.039588 4.835915 6.609424 28 C 6.079611 9.992386 13.521583 7.446521 8.794934 29 C 6.287199 9.382072 12.256461 6.007879 7.765178 30 C 6.759434 10.288444 13.446924 7.222887 8.784980 31 C 8.190468 11.681317 14.707511 8.451311 10.023217 32 H 2.775269 2.360179 6.080135 3.304471 4.075731 33 H 3.334516 3.904182 7.419203 2.568667 2.075251 34 H 3.346098 2.317259 6.386464 3.352839 2.059632 35 H 4.387970 4.966395 6.945100 2.534456 5.202465 36 H 4.787567 3.924814 5.467771 3.116383 5.151489 37 H 3.827521 4.629205 7.092696 3.850282 5.928582 38 H 5.212934 4.584279 6.350680 0.972467 2.488862 39 H 6.458472 4.491684 4.493316 2.328616 3.847640 40 H 6.948998 2.570441 2.608380 5.836211 5.085385 41 H 8.352864 5.191096 2.597629 4.752813 5.391923 42 H 5.822983 3.152988 5.825092 4.845599 2.128032 43 H 2.452442 6.815673 11.105712 6.150803 6.683455 44 H 8.043889 6.190898 6.756447 4.633714 3.130111 45 H 4.439284 8.714756 12.667107 7.041154 8.081647 46 H 4.898204 7.387421 10.111407 3.882226 5.891570 47 H 6.780241 10.858763 14.518129 8.493305 9.731427 48 H 7.108248 9.845557 12.366881 6.148362 8.026278 6 7 8 9 10 6 N 0.000000 7 N 5.130275 0.000000 8 N 6.980010 2.254789 0.000000 9 N 7.612557 10.698008 12.767988 0.000000 10 C 3.203397 2.980920 4.424081 10.334327 0.000000 11 C 2.491434 4.471340 5.864660 10.046188 1.558374 12 C 3.551116 2.430203 3.603352 10.353323 1.548997 13 C 4.652177 3.361861 4.203315 11.780281 1.536037 14 C 3.034539 5.407030 6.926108 10.127960 2.553819 15 C 1.297429 4.929545 6.487639 8.869567 2.546991 16 C 5.509468 4.205435 4.389642 12.885844 2.574303 17 C 5.475755 3.644289 4.509899 12.167619 2.548415 18 C 1.379286 6.027078 7.802550 6.864830 4.411205 19 C 6.842346 5.099629 4.860055 14.184230 3.864217 20 C 6.815268 4.634698 4.967872 13.523851 3.842662 21 C 6.049103 2.199935 1.323611 12.300887 3.533930 22 C 2.314163 6.502339 7.985047 7.766139 4.791679 23 C 7.380641 5.253399 5.111352 14.449678 4.328429 24 C 2.458217 6.738716 8.669620 5.389338 5.515989 25 C 6.440681 1.321883 1.355364 11.802799 4.085030 26 C 3.736021 7.974335 9.821192 4.831787 6.818831 27 C 2.841348 6.461805 8.566219 4.832338 5.546885 28 C 4.873833 8.821045 10.747627 3.509328 7.912090 29 C 4.223944 7.475569 9.609697 3.509784 6.841064 30 C 5.069638 8.599598 10.652079 2.595178 7.922581 31 C 6.470779 9.730580 11.798700 1.159995 9.244066 32 H 3.327951 4.961056 5.978747 10.940141 2.140765 33 H 2.963706 2.720386 4.198922 9.368123 2.164691 34 H 3.990859 3.305023 3.917090 10.997566 2.197736 35 H 2.808403 5.334565 7.110497 9.347205 2.829943 36 H 4.068599 5.512333 6.830488 11.091667 2.771301 37 H 3.275033 6.411617 7.883659 10.194458 3.500353 38 H 3.769391 1.992605 4.082469 9.652691 1.934928 39 H 5.246957 3.539908 4.826364 11.463893 2.713422 40 H 7.577860 5.922471 5.387739 15.027255 4.725764 41 H 7.554748 5.218168 5.569309 13.929850 4.711396 42 H 6.375041 3.227743 2.152829 12.896925 3.924989 43 H 3.356721 7.350464 8.732447 7.730753 5.807835 44 H 7.161901 2.101102 2.150392 12.001474 4.923955 45 H 4.090998 8.430957 10.131258 5.633759 7.126055 46 H 2.472452 5.646691 7.817569 5.649995 4.744225 47 H 5.836493 9.802094 11.669234 3.492062 8.899977 48 H 4.856364 7.560058 9.748425 3.492509 7.154055 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532141 3.910892 3.075528 0.000000 15 C 1.507526 2.900584 3.870919 2.495299 0.000000 16 C 3.166962 3.088391 1.393893 3.837944 4.492072 17 C 3.567072 3.638471 1.394848 3.628310 4.912649 18 C 3.672787 4.411607 5.890162 4.293275 2.217671 19 C 4.447783 4.387819 2.448943 4.861009 5.831814 20 C 4.744641 4.798013 2.438514 4.689432 6.168598 21 C 4.829775 2.528394 3.456416 6.032860 5.414045 22 C 3.915460 4.551109 6.182000 4.770532 2.436316 23 C 5.075504 5.073317 2.792492 5.193672 6.529368 24 C 4.941023 5.523443 7.021078 5.352740 3.585954 25 C 5.612396 3.475155 4.082748 6.531270 6.171760 26 C 6.160046 6.702971 8.326555 6.588474 4.722500 27 C 5.225906 5.710118 7.008897 5.442239 4.126467 28 C 7.353926 7.816602 9.424304 7.674052 5.972483 29 C 6.587291 6.980488 8.277379 6.710118 5.511160 30 C 7.538320 7.938220 9.403746 7.727731 6.302813 31 C 8.919027 9.261848 10.705480 9.041734 7.719918 32 H 1.093368 2.820443 2.635094 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184174 2.624546 34 H 2.746428 1.088995 2.863238 4.224681 3.072398 35 H 2.167554 4.191484 3.541538 1.090542 2.755609 36 H 2.171109 4.245529 2.704384 1.092563 3.447506 37 H 2.163675 4.706013 4.018087 1.092474 2.726289 38 H 3.224478 2.424252 2.713646 3.780716 3.754856 39 H 3.754681 3.880227 2.130411 3.633847 4.938886 40 H 5.160680 5.067998 3.424296 5.641561 6.474507 41 H 5.625705 5.706012 3.422495 5.392202 7.024272 42 H 4.987969 2.864161 3.752820 6.272093 5.569129 43 H 4.950313 5.421726 7.181567 5.813780 3.495954 44 H 6.467525 4.458265 4.880722 7.254567 7.021153 45 H 6.338546 6.920701 8.607354 6.861630 4.845952 46 H 4.582940 5.062909 6.147805 4.727826 3.726468 47 H 8.289242 8.742345 10.415584 8.629901 6.866054 48 H 7.054467 7.379983 8.513173 7.064706 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630564 6.796716 0.000000 19 C 1.383866 2.783045 7.992307 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512282 4.146570 6.839047 4.231713 4.779665 22 C 6.655567 7.280651 1.367525 8.010989 8.550830 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900557 7.769794 1.475712 9.254075 9.142634 25 C 4.684452 4.172301 7.311648 5.295912 4.835160 26 C 9.124127 9.134328 2.510017 10.489400 10.501573 27 C 8.073740 7.529227 2.484027 9.380209 8.907352 28 C 10.313417 10.123091 3.780479 11.671383 11.503199 29 C 9.392528 8.694766 3.763652 10.680777 10.061238 30 C 10.435005 9.928208 4.269688 11.759725 11.305442 31 C 11.782740 11.147587 5.704848 13.092443 12.514357 32 H 2.751610 3.851128 4.310072 3.981716 4.821354 33 H 4.138240 4.472321 3.619733 5.461278 5.724286 34 H 2.923683 4.160084 4.698821 4.202644 5.157666 35 H 4.564364 3.834102 4.110075 5.586243 4.990223 36 H 3.375674 3.006509 5.356525 4.162642 3.855299 37 H 4.557301 4.631794 4.321664 5.525762 5.585533 38 H 3.997454 2.872340 4.913100 5.045448 4.186699 39 H 3.350802 1.082976 6.587390 3.865986 2.145375 40 H 2.151581 3.865431 8.647425 1.082440 3.409956 41 H 3.839261 2.163305 8.902046 3.399868 1.083115 42 H 3.413532 4.633222 7.090567 4.060058 5.146706 43 H 7.572856 8.317720 2.212360 8.918016 9.575062 44 H 5.568920 4.711328 8.037567 6.063915 5.265385 45 H 9.262041 9.535399 2.740323 10.627923 10.875487 46 H 7.296791 6.558429 2.673268 8.561098 7.928199 47 H 11.252775 11.158095 4.654791 12.618396 12.535919 48 H 9.717861 8.765486 4.630822 10.952264 10.099646 21 22 23 24 25 21 C 0.000000 22 C 6.887870 0.000000 23 C 4.793438 8.844290 0.000000 24 C 7.842988 2.537889 9.783418 0.000000 25 C 2.091290 7.716087 5.337621 8.015727 0.000000 26 C 8.968696 3.031561 11.090655 1.400533 9.219005 27 C 7.911843 3.763484 9.721621 1.400282 7.722766 28 C 9.999145 4.411652 12.189205 2.421700 10.038006 29 C 9.059629 4.946473 10.951972 2.422021 8.678017 30 C 10.041053 5.207923 12.127720 2.794161 9.793647 31 C 11.273047 6.619126 13.399418 4.229344 10.874228 32 H 4.832734 4.221098 4.846595 5.693979 5.970466 33 H 3.238943 3.841593 6.110546 4.617456 3.884541 34 H 2.644525 4.519280 5.146423 5.957377 4.136241 35 H 6.343442 4.880624 5.735283 4.918608 6.513563 36 H 6.019900 5.791767 4.337522 6.413357 6.495724 37 H 6.910567 4.657001 5.955660 5.393452 7.551918 38 H 3.704663 5.656276 5.087343 5.588754 3.184484 39 H 4.595868 7.261607 3.369155 7.389789 4.182850 40 H 4.722240 8.516202 2.161390 9.973710 6.026499 41 H 5.584080 9.420635 2.144255 9.811985 5.308950 42 H 1.080325 6.935625 4.875560 8.213623 3.150650 43 H 7.626891 1.079885 9.814542 2.942670 8.520676 44 H 3.135550 8.553172 5.900937 8.605789 1.080411 45 H 9.184398 2.744559 11.344306 2.162202 9.659477 46 H 7.222026 4.025516 8.807348 2.146585 6.913786 47 H 10.899302 5.074801 13.184723 3.404352 11.000570 48 H 9.326982 5.884766 11.093229 3.404991 8.707427 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435183 32 H 6.803826 6.149360 8.073738 7.527828 8.391052 33 H 5.757605 4.828332 6.832247 6.066934 6.965556 34 H 7.023555 6.362620 8.230822 7.672713 8.517464 35 H 6.212393 4.762362 7.163770 5.942929 7.048858 36 H 7.669813 6.423121 8.738891 7.661804 8.736568 37 H 6.492469 5.654718 7.606927 6.901344 7.786421 38 H 6.948249 5.177874 7.789929 6.254231 7.489518 39 H 8.782829 6.971211 9.663839 8.044084 9.336611 40 H 11.151020 10.207411 12.381735 11.535237 12.558773 41 H 11.193727 9.449268 12.122596 10.524532 11.819433 42 H 9.270994 8.448490 10.383630 9.653888 10.558235 43 H 2.929458 4.299325 4.257881 5.300023 5.282868 44 H 9.812824 8.162286 10.524546 8.998434 10.153315 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279941 3.311370 0.000000 34 H 9.881768 2.593479 1.778241 0.000000 35 H 8.298205 3.058453 4.283868 4.731153 0.000000 36 H 10.024272 2.492571 4.743946 4.530554 1.775879 37 H 9.105320 2.474347 4.898130 4.856638 1.774418 38 H 8.656532 4.034875 2.572729 3.479124 3.481581 39 H 10.487020 4.307066 4.508515 4.617233 3.520229 40 H 13.918204 4.511744 6.141408 4.678049 6.461740 41 H 12.964790 5.797363 6.571426 6.157471 5.546196 42 H 11.838468 4.756467 3.632027 2.540593 6.742342 43 H 6.622779 5.156422 4.671947 5.293525 5.938726 44 H 11.138724 6.907503 4.774815 5.187907 7.120418 45 H 4.583627 6.828183 6.012255 7.076437 6.644632 46 H 4.597344 5.589884 4.283328 5.827641 3.960846 47 H 2.675813 8.947567 7.746809 9.088838 8.163827 48 H 2.675813 8.060009 6.517687 8.175766 6.188263 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980110 4.815737 0.000000 39 H 3.152678 4.691571 2.393514 0.000000 40 H 4.970427 6.179297 6.022926 4.948348 0.000000 41 H 4.520308 6.286932 4.733635 2.493934 4.298068 42 H 6.245969 7.042943 4.522046 5.254005 4.318960 43 H 6.830343 5.623609 6.644764 8.319435 9.355955 44 H 7.183446 8.308052 3.708326 4.557430 6.825426 45 H 7.949685 6.655094 7.500183 9.294540 11.201777 46 H 5.631691 5.100340 4.219298 5.944359 9.440606 47 H 9.706796 8.492857 8.836195 10.724674 13.291487 48 H 7.932253 7.349089 6.309630 8.009351 11.864007 41 42 43 44 45 41 H 0.000000 42 H 6.041844 0.000000 43 H 10.463838 7.606681 0.000000 44 H 5.539525 4.166573 9.360747 0.000000 45 H 11.637234 9.364796 2.295270 10.335026 0.000000 46 H 8.426145 7.827932 4.765967 7.323224 4.294927 47 H 13.175611 11.237183 4.714649 11.497369 2.454827 48 H 10.460104 10.014814 6.315951 8.904632 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242206855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821039840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3447 3026. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000003460 -0.000002364 2 9 0.000000403 -0.000002288 -0.000000380 3 9 -0.000000323 0.000002007 0.000000461 4 8 -0.000000309 0.000001676 0.000000559 5 7 0.000000350 -0.000000727 0.000003032 6 7 0.000000074 -0.000000356 -0.000001748 7 7 -0.000000100 0.000000697 0.000004070 8 7 0.000000097 -0.000000624 0.000005700 9 7 -0.000000295 0.000001948 -0.000000584 10 6 0.000000060 0.000000157 0.000000177 11 6 0.000000040 -0.000000369 -0.000001776 12 6 0.000000265 -0.000001368 0.000001549 13 6 -0.000000017 0.000000682 0.000000217 14 6 -0.000000275 0.000001135 -0.000003075 15 6 0.000000012 -0.000001284 -0.000001732 16 6 0.000000051 -0.000000603 0.000000083 17 6 -0.000000505 0.000002406 0.000000457 18 6 0.000000361 -0.000001514 -0.000001572 19 6 -0.000000077 -0.000000156 -0.000000056 20 6 -0.000000488 0.000002868 0.000000716 21 6 0.000000244 -0.000001733 0.000004356 22 6 0.000000495 -0.000003272 -0.000002219 23 6 -0.000000205 0.000001604 0.000000402 24 6 0.000000099 -0.000000825 -0.000001549 25 6 0.000000331 0.000000311 0.000005594 26 6 0.000000221 -0.000001764 -0.000002038 27 6 -0.000000171 0.000000877 -0.000000815 28 6 0.000000157 -0.000001086 -0.000001780 29 6 -0.000000256 0.000001629 -0.000000571 30 6 -0.000000068 0.000000632 -0.000001060 31 6 -0.000000370 0.000001307 -0.000000729 32 1 0.000000180 -0.000001380 -0.000002162 33 1 0.000000266 -0.000001475 0.000001609 34 1 0.000000457 -0.000002579 0.000001129 35 1 -0.000000431 0.000002182 -0.000002726 36 1 -0.000000387 0.000001750 -0.000003052 37 1 -0.000000223 0.000000704 -0.000004428 38 1 -0.000000251 0.000001809 0.000001939 39 1 -0.000000559 0.000003369 0.000000808 40 1 0.000000220 -0.000001160 -0.000000179 41 1 -0.000000710 0.000004211 0.000000964 42 1 0.000000546 -0.000002864 0.000003808 43 1 0.000000682 -0.000004381 -0.000002352 44 1 -0.000000162 0.000001649 0.000006570 45 1 0.000000490 -0.000003092 -0.000002643 46 1 -0.000000301 0.000001681 -0.000000460 47 1 0.000000272 -0.000001870 -0.000002165 48 1 -0.000000520 0.000002941 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000050 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 1.36D-11 DEPred=-3.81D-11 R=-3.58D-01 Trust test=-3.58D-01 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.68229719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11332 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84319 -0.00000 0.00000 -0.00000 -0.00000 -2.84319 D6 -0.75744 0.00000 0.00000 -0.00000 -0.00000 -0.75744 D7 1.35575 0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05842 -0.00000 0.00000 -0.00000 -0.00000 1.05842 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97339 0.00000 0.00000 0.00000 0.00000 1.97339 D14 -2.22344 -0.00000 0.00000 -0.00000 -0.00000 -2.22344 D15 -0.16032 -0.00000 0.00000 -0.00000 -0.00000 -0.16032 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 -0.00000 -0.00000 -3.02903 D19 0.11910 0.00000 0.00000 0.00000 0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12640 D24 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13553 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98702 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 -0.00000 0.00000 0.00000 0.00000 -2.99198 D34 -0.82030 -0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22536 0.00000 0.00000 0.00000 0.00000 1.22536 D36 1.17485 -0.00000 0.00000 0.00000 0.00000 1.17485 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93664 D38 -0.89099 0.00000 0.00000 0.00000 0.00000 -0.89099 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00000 0.00000 -3.07154 D49 0.06360 0.00000 0.00000 0.00000 0.00000 0.06360 D50 1.14877 0.00000 0.00000 0.00000 0.00000 1.14877 D51 -1.99927 0.00000 0.00000 0.00000 0.00000 -1.99927 D52 -0.96993 -0.00000 0.00000 0.00000 0.00000 -0.96992 D53 2.16522 -0.00000 0.00000 0.00000 0.00000 2.16522 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 0.00000 0.00000 0.00001 0.00001 1.93002 D64 -1.22226 0.00000 0.00000 0.00001 0.00001 -1.22225 D65 -2.17094 0.00000 0.00000 0.00001 0.00001 -2.17093 D66 0.95997 0.00000 0.00000 0.00001 0.00001 0.95998 D67 -0.10474 0.00000 0.00000 0.00001 0.00001 -0.10473 D68 3.02618 0.00000 0.00000 0.00001 0.00001 3.02619 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01624 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12333 D87 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92627 0.00000 0.00000 0.00004 0.00004 -2.92623 D90 0.21695 0.00000 0.00000 0.00004 0.00004 0.21699 D91 0.23000 0.00000 0.00000 0.00004 0.00004 0.23004 D92 -2.90997 0.00000 0.00000 0.00004 0.00004 -2.90993 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.254970D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701289 2.596197 2 9 0 -3.549678 -0.999906 1.766508 3 9 0 -6.991862 -0.956903 -1.398986 4 8 0 -0.814834 0.236494 -1.265634 5 7 0 -2.119220 2.019142 0.700657 6 7 0 1.555781 -1.052669 0.249857 7 7 0 -1.848957 2.725756 -0.421627 8 7 0 -3.658781 3.572174 0.623451 9 7 0 8.633189 0.990288 -1.670465 10 6 0 -1.514158 -0.222362 -0.134572 11 6 0 -0.878714 -1.580836 0.288850 12 6 0 -1.367218 0.817534 1.004032 13 6 0 -2.998766 -0.433032 -0.467692 14 6 0 -0.818970 -2.561871 -0.886502 15 6 0 0.489510 -1.408372 0.897828 16 6 0 -3.943041 -0.806141 0.487333 17 6 0 -3.470923 -0.247469 -1.767013 18 6 0 2.659041 -0.984259 1.074822 19 6 0 -5.286134 -0.988467 0.208151 20 6 0 -4.810080 -0.419782 -2.100273 21 6 0 -3.203808 2.529791 1.300491 22 6 0 2.417612 -1.300367 2.383222 23 6 0 -5.695395 -0.787378 -1.100655 24 6 0 3.954093 -0.573980 0.498423 25 6 0 -2.799286 3.644587 -0.422033 26 6 0 5.152289 -0.726681 1.207296 27 6 0 3.990524 -0.016911 -0.785764 28 6 0 6.357725 -0.323990 0.655543 29 6 0 5.190561 0.387283 -1.349090 30 6 0 6.379780 0.236112 -0.627243 31 6 0 7.625982 0.652919 -1.204307 32 1 0 -1.530193 -1.997606 1.061723 33 1 0 -0.313072 1.081629 1.107557 34 1 0 -1.735261 0.429407 1.952616 35 1 0 -0.160363 -2.178914 -1.666799 36 1 0 -1.815132 -2.714676 -1.308410 37 1 0 -0.436410 -3.527077 -0.546614 38 1 0 -1.012761 1.183289 -1.366113 39 1 0 -2.758129 0.033382 -2.532444 40 1 0 -5.983030 -1.274961 0.985283 41 1 0 -5.163984 -0.273300 -3.113403 42 1 0 -3.613154 2.120698 2.212730 43 1 0 3.102532 -1.307193 3.218081 44 1 0 -2.866907 4.390539 -1.200667 45 1 0 5.152803 -1.174389 2.194806 46 1 0 3.064236 0.097324 -1.336061 47 1 0 7.280735 -0.447014 1.210423 48 1 0 5.210213 0.820262 -2.342741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755385 4.676627 0.000000 4 O 4.599888 4.266373 6.292666 0.000000 5 N 5.073765 3.506694 6.083419 2.957288 0.000000 6 N 2.560114 5.326230 8.705748 3.094910 4.810912 7 N 5.960656 4.643376 6.400522 2.824567 1.353465 8 N 7.159271 4.714064 5.975971 4.773200 2.188177 9 N 9.348023 12.813896 15.748253 9.486688 11.058710 10 C 3.851070 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107250 6.372492 2.392318 3.829919 12 C 3.663085 2.940678 6.368653 2.407097 1.449622 13 C 5.014815 2.369915 4.133590 2.419615 2.855135 14 C 3.920854 4.115212 6.398684 2.823934 5.019502 15 C 1.745041 4.151686 7.839012 3.014543 4.311868 16 C 5.234254 1.352246 3.588348 3.734388 3.369578 17 C 6.251327 3.613604 3.610506 2.745980 3.613035 18 C 2.534341 6.247149 9.962951 4.363001 5.656164 19 C 6.542588 2.333214 2.343799 4.864678 4.395181 20 C 7.400045 4.108181 2.353821 4.133921 4.586315 21 C 5.942907 3.577088 5.813224 4.189439 1.340483 22 C 1.715558 6.006594 10.146983 5.111243 5.867965 23 C 7.497703 3.587464 1.341106 4.989530 4.889817 24 C 3.981608 7.622075 11.115787 5.148925 6.606838 25 C 7.097851 5.188845 6.301257 4.032965 2.089257 26 C 4.705625 8.724197 12.422806 6.530670 7.789164 27 C 4.968937 8.020911 11.039585 4.835903 6.609382 28 C 6.079611 9.992385 13.521581 7.446521 8.794936 29 C 6.287197 9.382059 12.256457 6.007868 7.765135 30 C 6.759432 10.288436 13.446921 7.222882 8.784959 31 C 8.190467 11.681308 14.707508 8.451305 10.023194 32 H 2.775269 2.360180 6.080130 3.304471 4.075731 33 H 3.334527 3.904180 7.419205 2.568667 2.075251 34 H 3.346106 2.317257 6.386466 3.352839 2.059632 35 H 4.387966 4.966399 6.945100 2.534455 5.202464 36 H 4.787564 3.924820 5.467769 3.116381 5.151490 37 H 3.827512 4.629208 7.092692 3.850281 5.928582 38 H 5.212942 4.584278 6.350681 0.972467 2.488863 39 H 6.458474 4.491684 4.493316 2.328617 3.847647 40 H 6.948998 2.570441 2.608379 5.836212 5.085387 41 H 8.352864 5.191096 2.597629 4.752814 5.391932 42 H 5.822990 3.152985 5.825100 4.845599 2.128032 43 H 2.452442 6.815673 11.105711 6.150807 6.683459 44 H 8.043899 6.190897 6.756458 4.633715 3.130110 45 H 4.439285 8.714761 12.667104 7.041160 8.081673 46 H 4.898201 7.387402 10.111402 3.882205 5.891503 47 H 6.780242 10.858765 14.518128 8.493308 9.731441 48 H 7.108245 9.845539 12.366876 6.148345 8.026218 6 7 8 9 10 6 N 0.000000 7 N 5.130266 0.000000 8 N 6.980000 2.254789 0.000000 9 N 7.612557 10.697983 12.767957 0.000000 10 C 3.203392 2.980920 4.424083 10.334319 0.000000 11 C 2.491434 4.471340 5.864660 10.046189 1.558373 12 C 3.551107 2.430203 3.603352 10.353305 1.548998 13 C 4.652174 3.361863 4.203319 11.780276 1.536037 14 C 3.034542 5.407031 6.926110 10.127969 2.553819 15 C 1.297429 4.929545 6.487638 8.869567 2.546990 16 C 5.509465 4.205436 4.389645 12.885838 2.574303 17 C 5.475752 3.644297 4.509909 12.167616 2.548415 18 C 1.379286 6.027074 7.802544 6.864830 4.411203 19 C 6.842343 5.099632 4.860061 14.184225 3.864217 20 C 6.815265 4.634707 4.967885 13.523850 3.842662 21 C 6.049094 2.199935 1.323611 12.300860 3.533931 22 C 2.314164 6.502343 7.985049 7.766137 4.791681 23 C 7.380638 5.253406 5.111363 14.449675 4.328429 24 C 2.458217 6.738705 8.669606 5.389337 5.515985 25 C 6.440672 1.321883 1.355364 11.802769 4.085031 26 C 3.736018 7.974344 9.821201 4.831786 6.818832 27 C 2.841352 6.461761 8.566171 4.832338 5.546872 28 C 4.873831 8.821048 10.747629 3.509327 7.912090 29 C 4.223946 7.475524 9.609646 3.509785 6.841051 30 C 5.069638 8.599577 10.652054 2.595178 7.922574 31 C 6.470778 9.730556 11.798671 1.159995 9.244059 32 H 3.327952 4.961057 5.978747 10.940142 2.140764 33 H 2.963695 2.720386 4.198922 9.368102 2.164690 34 H 3.990851 3.305023 3.917091 10.997548 2.197736 35 H 2.808406 5.334565 7.110498 9.347214 2.829943 36 H 4.068601 5.512334 6.830491 11.091676 2.771301 37 H 3.275039 6.411617 7.883660 10.194472 3.500352 38 H 3.769386 1.992606 4.082470 9.652680 1.934928 39 H 5.246954 3.539917 4.826375 11.463892 2.713422 40 H 7.577858 5.922473 5.387744 15.027249 4.725765 41 H 7.554745 5.218179 5.569325 13.929850 4.711396 42 H 6.375031 3.227743 2.152829 12.896898 3.924989 43 H 3.356721 7.350470 8.732451 7.730749 5.807838 44 H 7.161892 2.101101 2.150393 12.001443 4.923956 45 H 4.090992 8.430985 10.131290 5.633759 7.126060 46 H 2.472460 5.646619 7.817495 5.649996 4.744204 47 H 5.836489 9.802109 11.669251 3.492061 8.899979 48 H 4.856369 7.559992 9.748352 3.492510 7.154037 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526743 2.528208 0.000000 14 C 1.532140 3.910892 3.075528 0.000000 15 C 1.507526 2.900583 3.870918 2.495299 0.000000 16 C 3.166961 3.088391 1.393893 3.837946 4.492071 17 C 3.567069 3.638474 1.394848 3.628306 4.912647 18 C 3.672787 4.411602 5.890160 4.293276 2.217670 19 C 4.447782 4.387820 2.448943 4.861010 5.831813 20 C 4.744638 4.798016 2.438515 4.689428 6.168596 21 C 4.829775 2.528394 3.456419 6.032861 5.414044 22 C 3.915460 4.551111 6.182001 4.770530 2.436316 23 C 5.075502 5.073319 2.792492 5.193670 6.529366 24 C 4.941023 5.523432 7.021075 5.352743 3.585954 25 C 5.612396 3.475156 4.082751 6.531271 6.171759 26 C 6.160043 6.702976 8.326555 6.588464 4.722497 27 C 5.225910 5.710085 7.008888 5.442261 4.126469 28 C 7.353923 7.816602 9.424303 7.674045 5.972482 29 C 6.587294 6.980456 8.277370 6.710138 5.511161 30 C 7.538320 7.938204 9.403741 7.727738 6.302813 31 C 8.919027 9.261831 10.705474 9.041742 7.719917 32 H 1.093368 2.820443 2.635091 2.149376 2.110274 33 H 2.842349 1.091645 3.462450 4.184172 2.624544 34 H 2.746427 1.088995 2.863239 4.224681 3.072396 35 H 2.167554 4.191484 3.541539 1.090542 2.755609 36 H 2.171109 4.245530 2.704384 1.092563 3.447505 37 H 2.163675 4.706012 4.018086 1.092474 2.726289 38 H 3.224478 2.424253 2.713646 3.780715 3.754858 39 H 3.754678 3.880231 2.130411 3.633841 4.938885 40 H 5.160680 5.067998 3.424297 5.641563 6.474506 41 H 5.625701 5.706016 3.422495 5.392197 7.024269 42 H 4.987968 2.864161 3.752822 6.272094 5.569126 43 H 4.950313 5.421729 7.181568 5.813777 3.495954 44 H 6.467526 4.458265 4.880725 7.254568 7.021153 45 H 6.338538 6.920721 8.607357 6.861607 4.845947 46 H 4.582948 5.062857 6.147791 4.727865 3.726472 47 H 8.289238 8.742355 10.415585 8.629887 6.866051 48 H 7.054473 7.379939 8.513161 7.064737 6.144358 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630562 6.796715 0.000000 19 C 1.383865 2.783045 7.992305 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512283 4.146577 6.839040 4.231716 4.779674 22 C 6.655566 7.280651 1.367524 8.010987 8.550830 23 C 2.364911 2.384075 8.635280 1.385967 1.384972 24 C 7.900553 7.769792 1.475711 9.254072 9.142632 25 C 4.684453 4.172310 7.311642 5.295916 4.835171 26 C 9.124127 9.134328 2.510017 10.489399 10.501571 27 C 8.073730 7.529223 2.484027 9.380201 8.907349 28 C 10.313416 10.123090 3.780478 11.671381 11.503198 29 C 9.392518 8.694761 3.763651 10.680769 10.061235 30 C 10.434999 9.928206 4.269687 11.759720 11.305440 31 C 11.782733 11.147584 5.704848 13.092438 12.514355 32 H 2.751608 3.851124 4.310072 3.981713 4.821349 33 H 4.138240 4.472323 3.619726 5.461279 5.724289 34 H 2.923684 4.160087 4.698815 4.202645 5.157668 35 H 4.564367 3.834101 4.110075 5.586245 4.990222 36 H 3.375677 3.006504 5.356525 4.162644 3.855294 37 H 4.557302 4.631789 4.321665 5.525761 5.585528 38 H 3.997454 2.872342 4.913100 5.045448 4.186700 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647422 1.082440 3.409955 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413533 4.633228 7.090559 4.060062 5.146714 43 H 7.572856 8.317721 2.212359 8.918015 9.575062 44 H 5.568922 4.711338 8.037562 6.063920 5.265397 45 H 9.262044 9.535399 2.740322 10.627924 10.875485 46 H 7.296776 6.558422 2.673268 8.561087 7.928194 47 H 11.252776 11.158095 4.654791 12.618396 12.535919 48 H 9.717848 8.765480 4.630822 10.952253 10.099642 21 22 23 24 25 21 C 0.000000 22 C 6.887872 0.000000 23 C 4.793445 8.844289 0.000000 24 C 7.842975 2.537889 9.783415 0.000000 25 C 2.091291 7.716090 5.337629 8.015714 0.000000 26 C 8.968704 3.031563 11.090653 1.400533 9.219015 27 C 7.911799 3.763480 9.721616 1.400282 7.722718 28 C 9.999147 4.411653 12.189203 2.421700 10.038009 29 C 9.059583 4.946470 10.951967 2.422021 8.677967 30 C 10.041030 5.207921 12.127717 2.794160 9.793623 31 C 11.273022 6.619125 13.399414 4.229343 10.874200 32 H 4.832734 4.221098 4.846591 5.693980 5.970466 33 H 3.238943 3.841596 6.110547 4.617443 3.884541 34 H 2.644525 4.519280 5.146425 5.957366 4.136241 35 H 6.343443 4.880621 5.735284 4.918612 6.513564 36 H 6.019902 5.791765 4.337520 6.413360 6.495725 37 H 6.910567 4.656996 5.955657 5.393459 7.551918 38 H 3.704663 5.656281 5.087343 5.588750 3.184485 39 H 4.595876 7.261609 3.369155 7.389788 4.182861 40 H 4.722242 8.516200 2.161390 9.973706 6.026501 41 H 5.584090 9.420634 2.144255 9.811983 5.308964 42 H 1.080325 6.935626 4.875567 8.213609 3.150650 43 H 7.626895 1.079885 9.814541 2.942669 8.520681 44 H 3.135550 8.553176 5.900946 8.605777 1.080411 45 H 9.184427 2.744566 11.344305 2.162201 9.659508 46 H 7.221958 4.025510 8.807341 2.146585 6.913711 47 H 10.899317 5.074804 13.184722 3.404352 11.000587 48 H 9.326917 5.884761 11.093223 3.404991 8.707353 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453949 2.454140 1.435183 32 H 6.803823 6.149364 8.073737 7.527831 8.391053 33 H 5.757613 4.828290 6.832248 6.066894 6.965536 34 H 7.023559 6.362589 8.230822 7.672682 8.517448 35 H 6.212381 4.762388 7.163762 5.942953 7.048864 36 H 7.669802 6.423141 8.738884 7.661823 8.736574 37 H 6.492455 5.654750 7.606919 6.901375 7.786433 38 H 6.948256 5.177851 7.789932 6.254208 7.489508 39 H 8.782828 6.971208 9.663839 8.044081 9.336609 40 H 11.151019 10.207403 12.381733 11.535228 12.558768 41 H 11.193725 9.449267 12.122595 10.524531 11.819432 42 H 9.271002 8.448447 10.383630 9.653844 10.558212 43 H 2.929463 4.299318 4.257884 5.300016 5.282865 44 H 9.812835 8.162237 10.524549 8.998382 10.153290 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279921 3.311370 0.000000 34 H 9.881750 2.593479 1.778241 0.000000 35 H 8.298213 3.058453 4.283866 4.731152 0.000000 36 H 10.024279 2.492571 4.743945 4.530555 1.775879 37 H 9.105333 2.474347 4.898128 4.856638 1.774418 38 H 8.656521 4.034875 2.572730 3.479124 3.481580 39 H 10.487018 4.307061 4.508518 4.617235 3.520225 40 H 13.918198 4.511742 6.141408 4.678049 6.461743 41 H 12.964789 5.797357 6.571429 6.157474 5.546193 42 H 11.838442 4.756467 3.632027 2.540593 6.742342 43 H 6.622776 5.156423 4.671952 5.293527 5.938723 44 H 11.138696 6.907504 4.774815 5.187908 7.120419 45 H 4.583628 6.828177 6.012281 7.076457 6.644606 46 H 4.597344 5.589890 4.283262 5.827593 3.960894 47 H 2.675812 8.947564 7.746821 9.088847 8.163812 48 H 2.675813 8.060014 6.517633 8.175724 6.188299 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980108 4.815735 0.000000 39 H 3.152670 4.691564 2.393517 0.000000 40 H 4.970430 6.179298 6.022925 4.948348 0.000000 41 H 4.520301 6.286925 4.733638 2.493933 4.298068 42 H 6.245971 7.042943 4.522046 5.254011 4.318963 43 H 6.830341 5.623604 6.644770 8.319438 9.355954 44 H 7.183447 8.308053 3.708326 4.557442 6.825430 45 H 7.949662 6.655060 7.500198 9.294539 11.201778 46 H 5.631726 5.100395 4.219256 5.944355 9.440594 47 H 9.706782 8.492838 8.836204 10.724674 13.291488 48 H 7.932283 7.349135 6.309596 8.009348 11.863996 41 42 43 44 45 41 H 0.000000 42 H 6.041853 0.000000 43 H 10.463839 7.606683 0.000000 44 H 5.539541 4.166574 9.360753 0.000000 45 H 11.637231 9.364824 2.295286 10.335058 0.000000 46 H 8.426144 7.827867 4.765957 7.323147 4.294926 47 H 13.175609 11.237197 4.714655 11.497387 2.454828 48 H 10.460104 10.014752 6.315942 8.904554 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627177 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9244148658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8822981650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3050 365. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000003538 -0.000002349 2 9 0.000000345 -0.000002263 -0.000000431 3 9 -0.000000468 0.000002024 0.000000418 4 8 -0.000000441 0.000001782 0.000000517 5 7 -0.000000050 -0.000001028 0.000003463 6 7 -0.000000108 -0.000000539 -0.000001421 7 7 0.000000221 0.000000366 0.000004068 8 7 0.000000158 -0.000001062 0.000005466 9 7 -0.000000492 0.000001885 -0.000000534 10 6 -0.000000093 0.000000108 0.000000406 11 6 0.000000079 -0.000000358 -0.000001701 12 6 0.000000219 -0.000001253 0.000001330 13 6 -0.000000218 0.000000670 0.000000135 14 6 -0.000000260 0.000001088 -0.000003134 15 6 0.000000394 -0.000001150 -0.000001925 16 6 0.000000335 -0.000000512 -0.000000053 17 6 -0.000000354 0.000002453 0.000000706 18 6 0.000000141 -0.000001388 -0.000001918 19 6 -0.000000072 -0.000000160 -0.000000034 20 6 -0.000000446 0.000002875 0.000000615 21 6 0.000000704 -0.000001520 0.000004113 22 6 0.000000614 -0.000003304 -0.000002111 23 6 -0.000000149 0.000001538 0.000000529 24 6 0.000000121 -0.000000866 -0.000001572 25 6 -0.000000131 0.000000896 0.000005901 26 6 0.000000310 -0.000001704 -0.000002073 27 6 -0.000000206 0.000000903 -0.000000899 28 6 0.000000036 -0.000001131 -0.000001697 29 6 -0.000000280 0.000001535 -0.000000484 30 6 -0.000000149 0.000000643 -0.000001118 31 6 -0.000000024 0.000001423 -0.000000814 32 1 0.000000244 -0.000001417 -0.000002144 33 1 0.000000290 -0.000001472 0.000001614 34 1 0.000000462 -0.000002518 0.000001010 35 1 -0.000000460 0.000002161 -0.000002669 36 1 -0.000000378 0.000001738 -0.000003053 37 1 -0.000000221 0.000000694 -0.000004453 38 1 -0.000000204 0.000001836 0.000001886 39 1 -0.000000524 0.000003422 0.000000810 40 1 0.000000222 -0.000001184 -0.000000170 41 1 -0.000000750 0.000004243 0.000000933 42 1 0.000000537 -0.000002798 0.000003703 43 1 0.000000761 -0.000004379 -0.000002281 44 1 -0.000000136 0.000001604 0.000006572 45 1 0.000000474 -0.000003046 -0.000002551 46 1 -0.000000267 0.000001611 -0.000000453 47 1 0.000000287 -0.000001804 -0.000002122 48 1 -0.000000505 0.000002896 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000068 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 1.82D-11 DEPred=-1.25D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-9.42825325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11332 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75744 0.00000 0.00000 0.00002 0.00002 -0.75743 D7 1.35575 -0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02795 D11 1.05842 -0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 0.00000 -0.00001 -0.00001 3.12154 D13 1.97339 -0.00000 0.00000 -0.00001 -0.00001 1.97338 D14 -2.22344 -0.00000 0.00000 -0.00001 -0.00001 -2.22345 D15 -0.16032 -0.00000 0.00000 -0.00001 -0.00001 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00001 0.00001 -3.02902 D19 0.11910 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12640 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00001 0.00001 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92118 D31 1.25051 0.00000 0.00000 -0.00001 -0.00001 1.25051 D32 -2.98702 -0.00000 0.00000 -0.00001 -0.00001 -2.98702 D33 -2.99198 -0.00000 0.00000 -0.00001 -0.00001 -2.99199 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00001 -0.82030 D35 1.22536 -0.00000 0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 -0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93664 0.00000 0.00000 -0.00001 -0.00001 -2.93665 D38 -0.89099 -0.00000 0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00001 -0.00001 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00001 -0.00001 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00001 -0.00001 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07154 0.00000 0.00000 -0.00001 -0.00001 -3.07155 D49 0.06360 -0.00000 0.00000 -0.00002 -0.00002 0.06358 D50 1.14877 -0.00000 0.00000 -0.00001 -0.00001 1.14876 D51 -1.99927 -0.00000 0.00000 -0.00002 -0.00002 -1.99929 D52 -0.96992 -0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16522 -0.00000 0.00000 -0.00002 -0.00002 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93002 -0.00000 0.00000 -0.00001 -0.00001 1.93000 D64 -1.22225 -0.00000 0.00000 -0.00001 -0.00001 -1.22226 D65 -2.17093 -0.00000 0.00000 -0.00001 -0.00001 -2.17095 D66 0.95998 -0.00000 0.00000 -0.00001 -0.00001 0.95997 D67 -0.10473 -0.00000 0.00000 -0.00001 -0.00001 -0.10474 D68 3.02619 -0.00000 0.00000 -0.00001 -0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12333 -0.00000 0.00000 -0.00001 -0.00001 -3.12334 D87 3.13044 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92623 -0.00000 0.00000 -0.00007 -0.00007 -2.92630 D90 0.21699 -0.00000 0.00000 -0.00006 -0.00006 0.21693 D91 0.23004 -0.00000 0.00000 -0.00007 -0.00007 0.22997 D92 -2.90993 -0.00000 0.00000 -0.00007 -0.00007 -2.91000 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00001 -0.00001 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00001 0.00001 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.195501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701280 2.596197 2 9 0 -3.549680 -0.999955 1.766495 3 9 0 -6.991859 -0.956883 -1.399004 4 8 0 -0.814834 0.236514 -1.265617 5 7 0 -2.119237 2.019135 0.700679 6 7 0 1.555786 -1.052669 0.249856 7 7 0 -1.848959 2.725764 -0.421592 8 7 0 -3.658812 3.572153 0.623459 9 7 0 8.633197 0.990256 -1.670491 10 6 0 -1.514160 -0.222357 -0.134563 11 6 0 -0.878709 -1.580832 0.288849 12 6 0 -1.367233 0.817528 1.004051 13 6 0 -2.998765 -0.433029 -0.467691 14 6 0 -0.818963 -2.561859 -0.886512 15 6 0 0.489515 -1.408368 0.897827 16 6 0 -3.943040 -0.806163 0.487323 17 6 0 -3.470920 -0.247433 -1.767008 18 6 0 2.659046 -0.984254 1.074821 19 6 0 -5.286132 -0.988484 0.208135 20 6 0 -4.810076 -0.419741 -2.100274 21 6 0 -3.203841 2.529768 1.300498 22 6 0 2.417616 -1.300358 2.383222 23 6 0 -5.695392 -0.787363 -1.100666 24 6 0 3.954099 -0.573983 0.498418 25 6 0 -2.799295 3.644587 -0.422005 26 6 0 5.152287 -0.726607 1.207323 27 6 0 3.990541 -0.016996 -0.785804 28 6 0 6.357723 -0.323925 0.655565 29 6 0 5.190579 0.387188 -1.349135 30 6 0 6.379789 0.236093 -0.627257 31 6 0 7.625991 0.652893 -1.204326 32 1 0 -1.530184 -1.997612 1.061719 33 1 0 -0.313089 1.081628 1.107589 34 1 0 -1.735283 0.429391 1.952628 35 1 0 -0.160359 -2.178892 -1.666806 36 1 0 -1.815125 -2.714665 -1.308419 37 1 0 -0.436397 -3.527066 -0.546632 38 1 0 -1.012753 1.183312 -1.366081 39 1 0 -2.758126 0.033441 -2.532431 40 1 0 -5.983028 -1.275000 0.985259 41 1 0 -5.163980 -0.273232 -3.113400 42 1 0 -3.613202 2.120663 2.212725 43 1 0 3.102535 -1.307185 3.218082 44 1 0 -2.866909 4.390547 -1.200631 45 1 0 5.152794 -1.174246 2.194865 46 1 0 3.064261 0.097181 -1.336126 47 1 0 7.280725 -0.446889 1.210472 48 1 0 5.210239 0.820103 -2.342814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599879 4.266374 6.292665 0.000000 5 N 5.073756 3.506713 6.083404 2.957284 0.000000 6 N 2.560113 5.326233 8.705754 3.094914 4.810927 7 N 5.960639 4.643400 6.400519 2.824563 1.353465 8 N 7.159267 4.714087 5.975929 4.773186 2.188177 9 N 9.348027 12.813911 15.748251 9.486693 11.058747 10 C 3.851064 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107240 6.372500 2.392319 3.829919 12 C 3.663076 2.940688 6.368644 2.407097 1.449622 13 C 5.014815 2.369916 4.133589 2.419614 2.855130 14 C 3.920860 4.115192 6.398690 2.823938 5.019501 15 C 1.745041 4.151684 7.839019 3.014540 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369583 17 C 6.251330 3.613604 3.610506 2.745978 3.613013 18 C 2.534341 6.247154 9.962958 4.363000 5.656175 19 C 6.542593 2.333214 2.343800 4.864677 4.395179 20 C 7.400051 4.108181 2.353821 4.133919 4.586292 21 C 5.942906 3.577109 5.813186 4.189429 1.340483 22 C 1.715558 6.006598 10.146991 5.111236 5.867966 23 C 7.497710 3.587463 1.341107 4.989528 4.889802 24 C 3.981610 7.622084 11.115791 5.148926 6.606859 25 C 7.097838 5.188871 6.301241 4.032956 2.089257 26 C 4.705625 8.724197 12.422811 6.530663 7.789149 27 C 4.968941 8.020933 11.039588 4.835919 6.609452 28 C 6.079612 9.992388 13.521584 7.446516 8.794931 29 C 6.287201 9.382081 12.256460 6.007883 7.765204 30 C 6.759435 10.288450 13.446923 7.222887 8.784992 31 C 8.190470 11.681323 14.707509 8.451311 10.023230 32 H 2.775269 2.360167 6.080145 3.304473 4.075732 33 H 3.334510 3.904186 7.419198 2.568671 2.075251 34 H 3.346107 2.317264 6.386453 3.352839 2.059632 35 H 4.387972 4.966381 6.945100 2.534457 5.202463 36 H 4.787568 3.924793 5.467776 3.116387 5.151487 37 H 3.827524 4.629187 7.092705 3.850284 5.928581 38 H 5.212924 4.584287 6.350686 0.972467 2.488856 39 H 6.458476 4.491684 4.493316 2.328614 3.847618 40 H 6.949002 2.570440 2.608381 5.836210 5.085390 41 H 8.352872 5.191095 2.597628 4.752812 5.391902 42 H 5.823000 3.153001 5.825049 4.845590 2.128033 43 H 2.452442 6.815677 11.105719 6.150800 6.683459 44 H 8.043883 6.190923 6.756446 4.633705 3.130110 45 H 4.439283 8.714753 12.667112 7.041147 8.081628 46 H 4.898207 7.387434 10.111406 3.882236 5.891615 47 H 6.780241 10.858762 14.518130 8.493299 9.731415 48 H 7.108250 9.845568 12.366877 6.148368 8.026316 6 7 8 9 10 6 N 0.000000 7 N 5.130272 0.000000 8 N 6.980014 2.254789 0.000000 9 N 7.612557 10.698006 12.768002 0.000000 10 C 3.203399 2.980922 4.424075 10.334329 0.000000 11 C 2.491434 4.471340 5.864656 10.046187 1.558374 12 C 3.551125 2.430202 3.603351 10.353338 1.548997 13 C 4.652179 3.361868 4.203302 11.780281 1.536037 14 C 3.034538 5.407032 6.926099 10.127955 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546991 16 C 5.509469 4.205450 4.389643 12.885846 2.574302 17 C 5.475758 3.644284 4.509864 12.167615 2.548415 18 C 1.379286 6.027072 7.802557 6.864831 4.411207 19 C 6.842347 5.099643 4.860049 14.184230 3.864217 20 C 6.815271 4.634694 4.967831 13.523846 3.842662 21 C 6.049112 2.199935 1.323611 12.300908 3.533924 22 C 2.314163 6.502330 7.985055 7.766141 4.791679 23 C 7.380643 5.253404 5.111326 14.449675 4.328429 24 C 2.458217 6.738711 8.669630 5.389338 5.515991 25 C 6.440679 1.321883 1.355364 11.802799 4.085028 26 C 3.736024 7.974313 9.821186 4.831788 6.818829 27 C 2.841345 6.461822 8.566249 4.832337 5.546893 28 C 4.873835 8.821026 10.747624 3.509329 7.912089 29 C 4.223942 7.475585 9.609727 3.509783 6.841071 30 C 5.069639 8.599595 10.652093 2.595178 7.922584 31 C 6.470779 9.730578 11.798714 1.159995 9.244069 32 H 3.327950 4.961059 5.978746 10.940139 2.140765 33 H 2.963717 2.720381 4.198924 9.368143 2.164691 34 H 3.990874 3.305022 3.917091 10.997588 2.197735 35 H 2.808403 5.334564 7.110485 9.347199 2.829942 36 H 4.068598 5.512338 6.830476 11.091662 2.771302 37 H 3.275030 6.411618 7.883652 10.194449 3.500353 38 H 3.769385 1.992601 4.082457 9.652684 1.934929 39 H 5.246960 3.539891 4.826320 11.463886 2.713421 40 H 7.577861 5.922489 5.387742 15.027256 4.725764 41 H 7.554752 5.218158 5.569258 13.929842 4.711396 42 H 6.375055 3.227744 2.152828 12.896957 3.924982 43 H 3.356721 7.350456 8.732458 7.730757 5.807835 44 H 7.161896 2.101102 2.150392 12.001466 4.923954 45 H 4.091003 8.430923 10.131240 5.633760 7.126051 46 H 2.472446 5.646729 7.817615 5.649994 4.744238 47 H 5.836495 9.802065 11.669222 3.492065 8.899974 48 H 4.856361 7.560087 9.748468 3.492508 7.154064 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526746 2.528205 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900588 3.870921 2.495300 0.000000 16 C 3.166959 3.088392 1.393893 3.837936 4.492072 17 C 3.567080 3.638463 1.394848 3.628321 4.912653 18 C 3.672788 4.411615 5.890163 4.293275 2.217671 19 C 4.447783 4.387817 2.448943 4.861004 5.831816 20 C 4.744649 4.798004 2.438514 4.689443 6.168603 21 C 4.829773 2.528394 3.456402 6.032853 5.414050 22 C 3.915460 4.551114 6.182002 4.770533 2.436317 23 C 5.075508 5.073311 2.792491 5.193675 6.529372 24 C 4.941022 5.523454 7.021080 5.352738 3.585954 25 C 5.612394 3.475155 4.082747 6.531267 6.171757 26 C 6.160049 6.702970 8.326554 6.588483 4.722502 27 C 5.225903 5.710145 7.008900 5.442223 4.126465 28 C 7.353927 7.816604 9.424303 7.674058 5.972485 29 C 6.587287 6.980514 8.277382 6.710103 5.511158 30 C 7.538319 7.938235 9.403747 7.727727 6.302813 31 C 8.919026 9.261863 10.705480 9.041730 7.719918 32 H 1.093368 2.820442 2.635099 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624548 34 H 2.746430 1.088995 2.863233 4.224682 3.072408 35 H 2.167554 4.191486 3.541534 1.090542 2.755610 36 H 2.171109 4.245529 2.704383 1.092563 3.447506 37 H 2.163676 4.706014 4.018088 1.092474 2.726289 38 H 3.224477 2.424248 2.713652 3.780720 3.754850 39 H 3.754691 3.880217 2.130411 3.633866 4.938892 40 H 5.160678 5.067997 3.424296 5.641552 6.474508 41 H 5.625715 5.706002 3.422494 5.392219 7.024279 42 H 4.987967 2.864163 3.752799 6.272085 5.569139 43 H 4.950313 5.421731 7.181570 5.813781 3.495954 44 H 6.467523 4.458264 4.880724 7.254564 7.021149 45 H 6.338552 6.920690 8.607353 6.861649 4.845956 46 H 4.582934 5.062950 6.147812 4.727798 3.726465 47 H 8.289245 8.742341 10.415582 8.629912 6.866056 48 H 7.054462 7.380017 8.513177 7.064684 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796719 0.000000 19 C 1.383866 2.783046 7.992311 0.000000 20 C 2.756217 1.390718 8.135582 2.424634 0.000000 21 C 3.512279 4.146537 6.839059 4.231701 4.779628 22 C 6.655570 7.280654 1.367525 8.010993 8.550834 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900559 7.769794 1.475712 9.254078 9.142634 25 C 4.684464 4.172282 7.311645 5.295922 4.835141 26 C 9.124127 9.134328 2.510017 10.489402 10.501573 27 C 8.073744 7.529227 2.484028 9.380212 8.907351 28 C 10.313418 10.123089 3.780479 11.671384 11.503198 29 C 9.392532 8.694764 3.763652 10.680779 10.061235 30 C 10.435007 9.928207 4.269689 11.759727 11.305440 31 C 11.782742 11.147584 5.704849 13.092445 12.514354 32 H 2.751610 3.851140 4.310072 3.981720 4.821366 33 H 4.138240 4.472316 3.619741 5.461277 5.724281 34 H 2.923680 4.160075 4.698837 4.202637 5.157654 35 H 4.564355 3.834108 4.110076 5.586236 4.990228 36 H 3.375662 3.006525 5.356525 4.162634 3.855314 37 H 4.557294 4.631807 4.321662 5.525758 5.585548 38 H 3.997461 2.872343 4.913091 5.045456 4.186703 39 H 3.350802 1.082976 6.587391 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839261 2.163306 8.902050 3.399868 1.083115 42 H 3.413519 4.633184 7.090588 4.060033 5.146661 43 H 7.572859 8.317723 2.212360 8.918021 9.575066 44 H 5.568935 4.711313 8.037559 6.063930 5.265370 45 H 9.262040 9.535401 2.740324 10.627925 10.875490 46 H 7.296798 6.558430 2.673269 8.561103 7.928197 47 H 11.252774 11.158093 4.654791 12.618396 12.535919 48 H 9.717867 8.765484 4.630823 10.952267 10.099642 21 22 23 24 25 21 C 0.000000 22 C 6.887883 0.000000 23 C 4.793410 8.844295 0.000000 24 C 7.843004 2.537890 9.783419 0.000000 25 C 2.091290 7.716083 5.337616 8.015725 0.000000 26 C 8.968697 3.031559 11.090656 1.400533 9.218986 27 C 7.911877 3.763488 9.721621 1.400282 7.722786 28 C 9.999150 4.411651 12.189205 2.421700 10.037989 29 C 9.059663 4.946476 10.951972 2.422021 8.678036 30 C 10.041072 5.207925 12.127719 2.794161 9.793648 31 C 11.273068 6.619129 13.399416 4.229344 10.874229 32 H 4.832733 4.221097 4.846604 5.693979 5.970468 33 H 3.238946 3.841594 6.110541 4.617470 3.884539 34 H 2.644526 4.519294 5.146413 5.957395 4.136241 35 H 6.343434 4.880626 5.735282 4.918607 6.513556 36 H 6.019888 5.791768 4.337525 6.413355 6.495722 37 H 6.910562 4.657001 5.955666 5.393448 7.551915 38 H 3.704653 5.656264 5.087348 5.588745 3.184476 39 H 4.595830 7.261609 3.369155 7.389788 4.182818 40 H 4.722236 8.516206 2.161390 9.973712 6.026515 41 H 5.584036 9.420640 2.144255 9.811985 5.308922 42 H 1.080325 6.935649 4.875520 8.213648 3.150649 43 H 7.626907 1.079885 9.814547 2.942672 8.520674 44 H 3.135550 8.553164 5.900938 8.605782 1.080411 45 H 9.184386 2.744555 11.344309 2.162202 9.659445 46 H 7.222075 4.025521 8.807348 2.146585 6.913826 47 H 10.899299 5.074799 13.184723 3.404352 11.000544 48 H 9.327026 5.884770 11.093227 3.404991 8.707460 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803828 6.149357 8.073740 7.527825 8.391052 33 H 5.757602 4.828368 6.832249 6.066968 6.965574 34 H 7.023562 6.362652 8.230833 7.672743 8.517486 35 H 6.212403 4.762345 7.163777 5.942913 7.048854 36 H 7.669821 6.423107 8.738897 7.661791 8.736565 37 H 6.492481 5.654694 7.606934 6.901322 7.786414 38 H 6.948231 5.177878 7.789913 6.254233 7.489510 39 H 8.782827 6.971209 9.663836 8.044081 9.336607 40 H 11.151022 10.207415 12.381736 11.535240 12.558776 41 H 11.193729 9.449266 12.122595 10.524528 11.819430 42 H 9.271007 8.448531 10.383646 9.653929 10.558265 43 H 2.929455 4.299331 4.257880 5.300029 5.282872 44 H 9.812798 8.162300 10.524521 8.998447 10.153308 45 H 1.084260 3.402124 2.131747 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146044 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279961 3.311366 0.000000 34 H 9.881790 2.593478 1.778241 0.000000 35 H 8.298201 3.058453 4.283874 4.731155 0.000000 36 H 10.024268 2.492571 4.743948 4.530551 1.775879 37 H 9.105312 2.474347 4.898133 4.856641 1.774418 38 H 8.656525 4.034876 2.572725 3.479120 3.481584 39 H 10.487014 4.307079 4.508508 4.617222 3.520243 40 H 13.918206 4.511744 6.141406 4.678044 6.461730 41 H 12.964785 5.797377 6.571419 6.157458 5.546206 42 H 11.838499 4.756466 3.632034 2.540597 6.742333 43 H 6.622783 5.156421 4.671948 5.293539 5.938728 44 H 11.138718 6.907506 4.774812 5.187907 7.120411 45 H 4.583627 6.828188 6.012238 7.076435 6.644653 46 H 4.597344 5.589879 4.283382 5.827683 3.960812 47 H 2.675814 8.947569 7.746803 9.088843 8.163841 48 H 2.675812 8.060004 6.517731 8.175803 6.188237 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815739 0.000000 39 H 3.152703 4.691591 2.393512 0.000000 40 H 4.970413 6.179289 6.022934 4.948349 0.000000 41 H 4.520330 6.286953 4.733638 2.493935 4.298068 42 H 6.245953 7.042938 4.522036 5.253966 4.318943 43 H 6.830344 5.623610 6.644752 8.319437 9.355961 44 H 7.183446 8.308050 3.708318 4.557400 6.825448 45 H 7.949703 6.655120 7.500159 9.294541 11.201778 46 H 5.631665 5.100301 4.219315 5.944358 9.440612 47 H 9.706807 8.492872 8.836174 10.724671 13.291487 48 H 7.932232 7.349057 6.309641 8.009347 11.864011 41 42 43 44 45 41 H 0.000000 42 H 6.041792 0.000000 43 H 10.463843 7.606708 0.000000 44 H 5.539499 4.166573 9.360739 0.000000 45 H 11.637239 9.364798 2.295258 10.334987 0.000000 46 H 8.426142 7.827984 4.765976 7.323259 4.294927 47 H 13.175611 11.237192 4.714645 11.497334 2.454825 48 H 10.460096 10.014864 6.315959 8.904660 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242353741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821186592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3448 3027. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000662 -0.000003406 -0.000002177 2 9 0.000000453 -0.000002290 -0.000000423 3 9 -0.000000181 0.000001986 0.000000516 4 8 -0.000000071 0.000001467 0.000000737 5 7 0.000000564 -0.000000756 0.000003197 6 7 0.000000193 -0.000000169 -0.000001837 7 7 -0.000000128 0.000000766 0.000004387 8 7 0.000000402 -0.000000323 0.000005950 9 7 -0.000000110 0.000002014 -0.000000617 10 6 0.000000050 0.000000197 -0.000000138 11 6 -0.000000046 -0.000000434 -0.000001800 12 6 0.000000246 -0.000001295 0.000001811 13 6 -0.000000036 0.000000621 0.000000357 14 6 -0.000000273 0.000001249 -0.000002989 15 6 0.000000018 -0.000001362 -0.000001871 16 6 -0.000000213 -0.000000639 -0.000000101 17 6 -0.000000383 0.000002310 0.000000594 18 6 0.000000236 -0.000001683 -0.000001822 19 6 0.000000321 -0.000000175 0.000000246 20 6 -0.000000541 0.000002911 0.000000691 21 6 0.000000053 -0.000001919 0.000004113 22 6 0.000000449 -0.000003213 -0.000002196 23 6 -0.000000509 0.000001639 0.000000166 24 6 0.000000048 -0.000000692 -0.000001523 25 6 -0.000000104 0.000000380 0.000005141 26 6 0.000000195 -0.000001855 -0.000001906 27 6 -0.000000139 0.000000820 -0.000000727 28 6 0.000000397 -0.000001002 -0.000001765 29 6 -0.000000389 0.000001699 -0.000000760 30 6 -0.000000138 0.000000563 -0.000000901 31 6 -0.000000535 0.000001220 -0.000000739 32 1 0.000000105 -0.000001295 -0.000002243 33 1 0.000000263 -0.000001506 0.000001628 34 1 0.000000521 -0.000002605 0.000001142 35 1 -0.000000404 0.000002189 -0.000002795 36 1 -0.000000362 0.000001770 -0.000003041 37 1 -0.000000226 0.000000715 -0.000004403 38 1 -0.000000331 0.000001751 0.000001931 39 1 -0.000000664 0.000003338 0.000000750 40 1 0.000000141 -0.000001157 -0.000000227 41 1 -0.000000688 0.000004212 0.000000941 42 1 0.000000661 -0.000002934 0.000003761 43 1 0.000000661 -0.000004387 -0.000002322 44 1 -0.000000109 0.000001643 0.000006585 45 1 0.000000493 -0.000003077 -0.000002721 46 1 -0.000000301 0.000001667 -0.000000456 47 1 0.000000248 -0.000001858 -0.000002186 48 1 -0.000000503 0.000002906 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006585 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000080 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -2.82D-11 DEPred=-4.20D-11 R= 6.72D-01 Trust test= 6.72D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-8.05297288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987527D-03 Quartic linear search produced a step of -0.26692. Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11332 0.00000 -0.00000 0.00000 0.00000 2.11332 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 0.00000 -0.00000 -2.84318 D6 -0.75743 -0.00000 -0.00000 -0.00000 -0.00000 -0.75743 D7 1.35576 0.00000 -0.00000 0.00000 -0.00000 1.35576 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 -0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 -0.00000 0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 0.00000 0.00000 -0.00000 -0.00000 1.97338 D14 -2.22345 0.00000 0.00000 -0.00000 -0.00000 -2.22345 D15 -0.16033 -0.00000 0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 -0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 0.00000 -0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 -0.00000 0.00000 -2.99199 D34 -0.82030 -0.00000 0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 0.00000 0.00000 -0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 -0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 0.00000 1.20381 D48 -3.07155 -0.00000 0.00000 -0.00000 0.00000 -3.07155 D49 0.06358 -0.00000 0.00000 -0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 -0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00001 -1.99928 D52 -0.96994 0.00000 0.00000 -0.00000 0.00000 -0.96993 D53 2.16520 0.00000 0.00001 0.00000 0.00001 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93001 D64 -1.22226 0.00000 0.00000 0.00000 0.00000 -1.22226 D65 -2.17095 -0.00000 0.00000 0.00000 0.00000 -2.17094 D66 0.95997 0.00000 0.00000 -0.00000 0.00000 0.95997 D67 -0.10474 0.00000 0.00000 0.00000 0.00000 -0.10474 D68 3.02617 0.00000 0.00000 0.00000 0.00000 3.02618 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00410 0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92630 0.00000 0.00002 -0.00000 0.00002 -2.92628 D90 0.21693 0.00000 0.00002 -0.00000 0.00001 0.21694 D91 0.22997 0.00000 0.00002 -0.00000 0.00002 0.22998 D92 -2.91000 0.00000 0.00002 -0.00000 0.00002 -2.90998 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 -0.00000 0.00000 0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.148039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701280 2.596198 2 9 0 -3.549681 -0.999945 1.766497 3 9 0 -6.991857 -0.956895 -1.399006 4 8 0 -0.814832 0.236511 -1.265618 5 7 0 -2.119233 2.019139 0.700677 6 7 0 1.555784 -1.052666 0.249858 7 7 0 -1.848956 2.725766 -0.421595 8 7 0 -3.658805 3.572160 0.623459 9 7 0 8.633196 0.990257 -1.670490 10 6 0 -1.514160 -0.222356 -0.134563 11 6 0 -0.878711 -1.580831 0.288851 12 6 0 -1.367231 0.817531 1.004050 13 6 0 -2.998765 -0.433029 -0.467692 14 6 0 -0.818965 -2.561859 -0.886507 15 6 0 0.489514 -1.408367 0.897829 16 6 0 -3.943041 -0.806159 0.487324 17 6 0 -3.470919 -0.247442 -1.767010 18 6 0 2.659045 -0.984254 1.074822 19 6 0 -5.286132 -0.988484 0.208135 20 6 0 -4.810075 -0.419754 -2.100277 21 6 0 -3.203836 2.529773 1.300497 22 6 0 2.417616 -1.300359 2.383223 23 6 0 -5.695392 -0.787371 -1.100668 24 6 0 3.954097 -0.573981 0.498419 25 6 0 -2.799291 3.644591 -0.422008 26 6 0 5.152288 -0.726625 1.207316 27 6 0 3.990536 -0.016976 -0.785795 28 6 0 6.357724 -0.323942 0.655557 29 6 0 5.190574 0.387209 -1.349127 30 6 0 6.379786 0.236095 -0.627256 31 6 0 7.625989 0.652894 -1.204326 32 1 0 -1.530187 -1.997608 1.061722 33 1 0 -0.313087 1.081629 1.107585 34 1 0 -1.735280 0.429395 1.952628 35 1 0 -0.160360 -2.178895 -1.666802 36 1 0 -1.815127 -2.714665 -1.308415 37 1 0 -0.436400 -3.527066 -0.546625 38 1 0 -1.012754 1.183309 -1.366086 39 1 0 -2.758125 0.033427 -2.532435 40 1 0 -5.983029 -1.274996 0.985260 41 1 0 -5.163977 -0.273252 -3.113404 42 1 0 -3.613196 2.120669 2.212724 43 1 0 3.102535 -1.307186 3.218082 44 1 0 -2.866904 4.390550 -1.200635 45 1 0 5.152797 -1.174280 2.194850 46 1 0 3.064254 0.097216 -1.336110 47 1 0 7.280728 -0.446921 1.210457 48 1 0 5.210232 0.820139 -2.342799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599879 4.266373 6.292666 0.000000 5 N 5.073758 3.506711 6.083413 2.957286 0.000000 6 N 2.560113 5.326232 8.705751 3.094910 4.810923 7 N 5.960642 4.643397 6.400528 2.824567 1.353465 8 N 7.159269 4.714084 5.975947 4.773190 2.188177 9 N 9.348026 12.813909 15.748250 9.486690 11.058741 10 C 3.851066 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107241 6.372496 2.392318 3.829919 12 C 3.663078 2.940686 6.368648 2.407098 1.449622 13 C 5.014815 2.369915 4.133590 2.419614 2.855134 14 C 3.920858 4.115193 6.398684 2.823937 5.019502 15 C 1.745041 4.151684 7.839017 3.014539 4.311870 16 C 5.234256 1.352246 3.588348 3.734388 3.369585 17 C 6.251329 3.613604 3.610506 2.745979 3.613022 18 C 2.534341 6.247154 9.962955 4.362997 5.656173 19 C 6.542593 2.333214 2.343800 4.864677 4.395184 20 C 7.400050 4.108181 2.353821 4.133921 4.586302 21 C 5.942907 3.577105 5.813198 4.189431 1.340483 22 C 1.715558 6.006598 10.146989 5.111235 5.867966 23 C 7.497709 3.587463 1.341106 4.989529 4.889811 24 C 3.981609 7.622083 11.115789 5.148924 6.606855 25 C 7.097841 5.188868 6.301254 4.032959 2.089257 26 C 4.705625 8.724199 12.422809 6.530662 7.789154 27 C 4.968940 8.020929 11.039585 4.835913 6.609436 28 C 6.079612 9.992389 13.521582 7.446515 8.794934 29 C 6.287200 9.382076 12.256456 6.007877 7.765190 30 C 6.759435 10.288448 13.446920 7.222883 8.784986 31 C 8.190469 11.681321 14.707506 8.451307 10.023224 32 H 2.775270 2.360168 6.080140 3.304471 4.075731 33 H 3.334512 3.904185 7.419202 2.568670 2.075251 34 H 3.346108 2.317263 6.386458 3.352840 2.059632 35 H 4.387970 4.966383 6.945095 2.534457 5.202464 36 H 4.787567 3.924795 5.467768 3.116387 5.151488 37 H 3.827520 4.629189 7.092696 3.850283 5.928582 38 H 5.212927 4.584285 6.350688 0.972467 2.488859 39 H 6.458476 4.491685 4.493316 2.328616 3.847629 40 H 6.949003 2.570441 2.608380 5.836211 5.085394 41 H 8.352870 5.191095 2.597628 4.752814 5.391914 42 H 5.822999 3.152996 5.825062 4.845591 2.128032 43 H 2.452442 6.815679 11.105717 6.150800 6.683460 44 H 8.043886 6.190921 6.756461 4.633709 3.130110 45 H 4.439284 8.714757 12.667110 7.041148 8.081640 46 H 4.898205 7.387426 10.111403 3.882226 5.891590 47 H 6.780241 10.858765 14.518129 8.493299 9.731424 48 H 7.108249 9.845562 12.366874 6.148361 8.026295 6 7 8 9 10 6 N 0.000000 7 N 5.130269 0.000000 8 N 6.980010 2.254789 0.000000 9 N 7.612557 10.698001 12.767996 0.000000 10 C 3.203397 2.980923 4.424077 10.334327 0.000000 11 C 2.491434 4.471341 5.864657 10.046187 1.558373 12 C 3.551121 2.430202 3.603352 10.353334 1.548998 13 C 4.652177 3.361871 4.203308 11.780279 1.536037 14 C 3.034538 5.407034 6.926102 10.127956 2.553819 15 C 1.297429 4.929541 6.487640 8.869566 2.546990 16 C 5.509468 4.205452 4.389647 12.885845 2.574302 17 C 5.475754 3.644294 4.509879 12.167613 2.548415 18 C 1.379286 6.027071 7.802555 6.864831 4.411206 19 C 6.842345 5.099647 4.860058 14.184229 3.864217 20 C 6.815267 4.634705 4.967849 13.523844 3.842662 21 C 6.049108 2.199935 1.323611 12.300902 3.533925 22 C 2.314163 6.502332 7.985055 7.766140 4.791679 23 C 7.380640 5.253412 5.111341 14.449674 4.328429 24 C 2.458217 6.738708 8.669626 5.389338 5.515990 25 C 6.440676 1.321883 1.355364 11.802794 4.085030 26 C 3.736023 7.974319 9.821191 4.831787 6.818830 27 C 2.841346 6.461807 8.566232 4.832338 5.546888 28 C 4.873834 8.821030 10.747628 3.509328 7.912090 29 C 4.223942 7.475570 9.609710 3.509784 6.841066 30 C 5.069638 8.599591 10.652086 2.595178 7.922582 31 C 6.470778 9.730573 11.798707 1.159995 9.244067 32 H 3.327951 4.961059 5.978746 10.940140 2.140764 33 H 2.963712 2.720382 4.198924 9.368138 2.164691 34 H 3.990870 3.305023 3.917092 10.997583 2.197736 35 H 2.808403 5.334567 7.110489 9.347200 2.829942 36 H 4.068599 5.512340 6.830480 11.091663 2.771301 37 H 3.275032 6.411619 7.883654 10.194452 3.500352 38 H 3.769383 1.992605 4.082461 9.652682 1.934929 39 H 5.246957 3.539905 4.826336 11.463885 2.713422 40 H 7.577859 5.922491 5.387749 15.027255 4.725764 41 H 7.554748 5.218172 5.569280 13.929840 4.711396 42 H 6.375050 3.227743 2.152829 12.896949 3.924982 43 H 3.356721 7.350457 8.732458 7.730756 5.807836 44 H 7.161893 2.101101 2.150392 12.001461 4.923955 45 H 4.091001 8.430936 10.131253 5.633759 7.126053 46 H 2.472449 5.646702 7.817587 5.649995 4.744229 47 H 5.836494 9.802075 11.669232 3.492063 8.899975 48 H 4.856362 7.560064 9.748442 3.492509 7.154058 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837935 4.492071 17 C 3.567076 3.638467 1.394848 3.628315 4.912651 18 C 3.672788 4.411614 5.890162 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861002 5.831815 20 C 4.744645 4.798009 2.438514 4.689436 6.168600 21 C 4.829772 2.528394 3.456406 6.032854 5.414049 22 C 3.915460 4.551114 6.182002 4.770531 2.436316 23 C 5.075505 5.073314 2.792492 5.193670 6.529370 24 C 4.941022 5.523450 7.021078 5.352738 3.585954 25 C 5.612395 3.475155 4.082751 6.531269 6.171757 26 C 6.160048 6.702974 8.326554 6.588478 4.722501 27 C 5.225904 5.710133 7.008896 5.442231 4.126466 28 C 7.353926 7.816607 9.424303 7.674054 5.972484 29 C 6.587288 6.980503 8.277378 6.710110 5.511158 30 C 7.538319 7.938230 9.403745 7.727728 6.302813 31 C 8.919026 9.261859 10.705478 9.041731 7.719918 32 H 1.093368 2.820441 2.635096 2.149375 2.110274 33 H 2.842349 1.091645 3.462449 4.184176 2.624546 34 H 2.746429 1.088995 2.863235 4.224681 3.072406 35 H 2.167554 4.191486 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447505 37 H 2.163675 4.706013 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780719 3.754850 39 H 3.754687 3.880222 2.130411 3.633858 4.938889 40 H 5.160677 5.067999 3.424296 5.641550 6.474507 41 H 5.625710 5.706007 3.422495 5.392210 7.024275 42 H 4.987965 2.864162 3.752803 6.272084 5.569136 43 H 4.950313 5.421732 7.181570 5.813779 3.495954 44 H 6.467525 4.458264 4.880729 7.254567 7.021149 45 H 6.338549 6.920699 8.607354 6.861638 4.845954 46 H 4.582937 5.062930 6.147805 4.727813 3.726466 47 H 8.289243 8.742348 10.415583 8.629904 6.866055 48 H 7.054464 7.380001 8.513172 7.064694 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796716 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146548 6.839056 4.231707 4.779641 22 C 6.655570 7.280653 1.367525 8.010993 8.550833 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900558 7.769792 1.475712 9.254076 9.142632 25 C 4.684466 4.172294 7.311643 5.295927 4.835156 26 C 9.124128 9.134326 2.510017 10.489401 10.501571 27 C 8.073741 7.529224 2.484027 9.380208 8.907348 28 C 10.313418 10.123088 3.780479 11.671384 11.503197 29 C 9.392529 8.694761 3.763652 10.680776 10.061232 30 C 10.435005 9.928204 4.269688 11.759725 11.305437 31 C 11.782740 11.147582 5.704849 13.092442 12.514351 32 H 2.751608 3.851135 4.310072 3.981716 4.821361 33 H 4.138241 4.472319 3.619739 5.461279 5.724284 34 H 2.923682 4.160079 4.698834 4.202640 5.157659 35 H 4.564355 3.834104 4.110075 5.586234 4.990223 36 H 3.375661 3.006517 5.356524 4.162632 3.855305 37 H 4.557292 4.631800 4.321662 5.525755 5.585540 38 H 3.997461 2.872345 4.913091 5.045455 4.186704 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413521 4.633193 7.090584 4.060040 5.146673 43 H 7.572860 8.317722 2.212360 8.918021 9.575065 44 H 5.568938 4.711326 8.037558 6.063935 5.265386 45 H 9.262042 9.535399 2.740324 10.627926 10.875488 46 H 7.296792 6.558426 2.673268 8.561097 7.928194 47 H 11.252776 11.158092 4.654791 12.618396 12.535917 48 H 9.717862 8.765480 4.630822 10.952262 10.099638 21 22 23 24 25 21 C 0.000000 22 C 6.887883 0.000000 23 C 4.793421 8.844294 0.000000 24 C 7.842999 2.537890 9.783417 0.000000 25 C 2.091291 7.716084 5.337627 8.015722 0.000000 26 C 8.968702 3.031560 11.090655 1.400533 9.218992 27 C 7.911861 3.763486 9.721618 1.400282 7.722769 28 C 9.999154 4.411652 12.189204 2.421700 10.037994 29 C 9.059647 4.946475 10.951968 2.422021 8.678020 30 C 10.041066 5.207924 12.127717 2.794161 9.793642 31 C 11.273062 6.619128 13.399414 4.229344 10.874223 32 H 4.832732 4.221098 4.846600 5.693979 5.970467 33 H 3.238946 3.841595 6.110544 4.617465 3.884539 34 H 2.644526 4.519293 5.146418 5.957391 4.136241 35 H 6.343435 4.880624 5.735279 4.918607 6.513559 36 H 6.019889 5.791766 4.337519 6.413356 6.495724 37 H 6.910562 4.656999 5.955660 5.393449 7.551916 38 H 3.704655 5.656266 5.087349 5.588744 3.184479 39 H 4.595843 7.261608 3.369155 7.389787 4.182834 40 H 4.722241 8.516206 2.161390 9.973711 6.026518 41 H 5.584051 9.420637 2.144255 9.811982 5.308940 42 H 1.080325 6.935647 4.875531 8.213642 3.150650 43 H 7.626907 1.079885 9.814547 2.942672 8.520675 44 H 3.135550 8.553165 5.900950 8.605778 1.080411 45 H 9.184400 2.744558 11.344308 2.162202 9.659460 46 H 7.222049 4.025518 8.807344 2.146585 6.913798 47 H 10.899308 5.074800 13.184722 3.404352 11.000555 48 H 9.327004 5.884768 11.093223 3.404991 8.707435 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803827 6.149359 8.073740 7.527827 8.391052 33 H 5.757607 4.828353 6.832252 6.066954 6.965569 34 H 7.023565 6.362640 8.230834 7.672732 8.517480 35 H 6.212396 4.762353 7.163772 5.942920 7.048854 36 H 7.669816 6.423114 8.738892 7.661797 8.736565 37 H 6.492473 5.654706 7.606929 6.901333 7.786416 38 H 6.948235 5.177869 7.789916 6.254225 7.489508 39 H 8.782826 6.971206 9.663835 8.044078 9.336605 40 H 11.151022 10.207412 12.381736 11.535237 12.558774 41 H 11.193726 9.449263 12.122592 10.524525 11.819427 42 H 9.271010 8.448514 10.383648 9.653913 10.558258 43 H 2.929457 4.299328 4.257882 5.300026 5.282871 44 H 9.812805 8.162284 10.524526 8.998430 10.153302 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146044 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279956 3.311364 0.000000 34 H 9.881785 2.593477 1.778241 0.000000 35 H 8.298201 3.058453 4.283873 4.731155 0.000000 36 H 10.024269 2.492571 4.743947 4.530551 1.775879 37 H 9.105315 2.474347 4.898131 4.856639 1.774418 38 H 8.656522 4.034875 2.572726 3.479122 3.481583 39 H 10.487012 4.307075 4.508512 4.617227 3.520237 40 H 13.918204 4.511742 6.141408 4.678046 6.461729 41 H 12.964782 5.797371 6.571423 6.157464 5.546199 42 H 11.838491 4.756462 3.632033 2.540595 6.742333 43 H 6.622782 5.156422 4.671949 5.293539 5.938725 44 H 11.138711 6.907506 4.774812 5.187908 7.120415 45 H 4.583627 6.828186 6.012250 7.076444 6.644641 46 H 4.597344 5.589881 4.283357 5.827664 3.960830 47 H 2.675813 8.947569 7.746810 9.088848 8.163832 48 H 2.675813 8.060007 6.517712 8.175788 6.188249 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815738 0.000000 39 H 3.152694 4.691583 2.393516 0.000000 40 H 4.970412 6.179286 6.022933 4.948349 0.000000 41 H 4.520319 6.286943 4.733640 2.493934 4.298068 42 H 6.245953 7.042936 4.522038 5.253976 4.318948 43 H 6.830342 5.623607 6.644755 8.319436 9.355961 44 H 7.183449 8.308052 3.708321 4.557417 6.825451 45 H 7.949693 6.655104 7.500167 9.294539 11.201780 46 H 5.631678 5.100322 4.219299 5.944355 9.440606 47 H 9.706800 8.492862 8.836179 10.724670 13.291489 48 H 7.932242 7.349073 6.309628 8.009343 11.864007 41 42 43 44 45 41 H 0.000000 42 H 6.041806 0.000000 43 H 10.463841 7.606707 0.000000 44 H 5.539520 4.166574 9.360741 0.000000 45 H 11.637235 9.364809 2.295265 10.335002 0.000000 46 H 8.426138 7.827958 4.765971 7.323231 4.294927 47 H 13.175608 11.237199 4.714649 11.497345 2.454826 48 H 10.460093 10.014842 6.315956 8.904634 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241056215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819889165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1453 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2809 2472. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000532 -0.000003468 -0.000002306 2 9 0.000000397 -0.000002279 -0.000000380 3 9 -0.000000316 0.000002032 0.000000482 4 8 -0.000000311 0.000001685 0.000000640 5 7 0.000000216 -0.000000980 0.000003181 6 7 0.000000002 -0.000000452 -0.000001593 7 7 0.000000050 0.000000577 0.000004153 8 7 0.000000191 -0.000000830 0.000005621 9 7 -0.000000465 0.000001906 -0.000000528 10 6 -0.000000014 0.000000172 0.000000180 11 6 0.000000049 -0.000000406 -0.000001744 12 6 0.000000265 -0.000001301 0.000001528 13 6 -0.000000100 0.000000692 0.000000165 14 6 -0.000000255 0.000001137 -0.000003098 15 6 0.000000236 -0.000001240 -0.000001874 16 6 0.000000052 -0.000000574 -0.000000017 17 6 -0.000000380 0.000002411 0.000000631 18 6 0.000000163 -0.000001514 -0.000001861 19 6 0.000000072 -0.000000168 0.000000047 20 6 -0.000000516 0.000002880 0.000000689 21 6 0.000000411 -0.000001553 0.000004237 22 6 0.000000538 -0.000003247 -0.000002105 23 6 -0.000000289 0.000001564 0.000000348 24 6 0.000000150 -0.000000792 -0.000001530 25 6 -0.000000002 0.000000603 0.000005657 26 6 0.000000276 -0.000001758 -0.000002024 27 6 -0.000000191 0.000000882 -0.000000850 28 6 0.000000100 -0.000001099 -0.000001603 29 6 -0.000000392 0.000001553 -0.000000639 30 6 -0.000000255 0.000000594 -0.000001014 31 6 0.000000078 0.000001426 -0.000000895 32 1 0.000000199 -0.000001381 -0.000002164 33 1 0.000000294 -0.000001487 0.000001624 34 1 0.000000468 -0.000002566 0.000001066 35 1 -0.000000440 0.000002169 -0.000002714 36 1 -0.000000366 0.000001745 -0.000003048 37 1 -0.000000221 0.000000704 -0.000004443 38 1 -0.000000280 0.000001811 0.000001895 39 1 -0.000000571 0.000003414 0.000000793 40 1 0.000000193 -0.000001180 -0.000000197 41 1 -0.000000719 0.000004248 0.000000944 42 1 0.000000565 -0.000002862 0.000003743 43 1 0.000000718 -0.000004366 -0.000002319 44 1 -0.000000142 0.000001629 0.000006573 45 1 0.000000476 -0.000003011 -0.000002604 46 1 -0.000000277 0.000001583 -0.000000479 47 1 0.000000295 -0.000001768 -0.000002123 48 1 -0.000000482 0.000002865 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000083 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 1.09D-11 DEPred=-1.15D-11 R=-9.51D-01 Trust test=-9.51D-01 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.96338938D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24314 0.75686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 -0.00000 2.73939 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 0.00000 1.87493 A3 2.09752 0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11332 0.00000 -0.00000 0.00000 0.00000 2.11332 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 -0.00000 0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 0.00000 2.08826 A79 2.09988 0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 -0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 -0.00000 0.00000 -0.75743 D7 1.35576 -0.00000 0.00000 -0.00000 0.00000 1.35576 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 0.00000 -0.00000 -1.02794 D11 1.05841 -0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 0.00000 -0.00000 -0.00000 1.97337 D14 -2.22345 0.00000 0.00000 -0.00000 -0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01600 0.00000 0.00000 -0.00000 0.00000 -0.01600 D17 3.13213 -0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 -0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 -0.00000 0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 0.00000 -0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 -0.00000 0.00000 -0.88804 D46 -2.97218 0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 0.00000 -0.00000 0.06359 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 -0.00000 0.00000 -0.00000 -0.96993 D53 2.16521 -0.00000 -0.00000 0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 -0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 D64 -1.22226 -0.00000 -0.00000 -0.00000 -0.00000 -1.22226 D65 -2.17094 -0.00000 -0.00000 -0.00000 -0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00000 0.95997 D67 -0.10474 -0.00000 -0.00000 -0.00000 -0.00000 -0.10474 D68 3.02618 -0.00000 -0.00000 0.00000 -0.00000 3.02618 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 0.00000 0.01625 D75 0.00277 0.00000 -0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92628 -0.00000 -0.00001 -0.00000 -0.00001 -2.92629 D90 0.21694 -0.00000 -0.00001 -0.00000 -0.00001 0.21693 D91 0.22998 -0.00000 -0.00001 0.00000 -0.00001 0.22997 D92 -2.90998 -0.00000 -0.00001 -0.00000 -0.00001 -2.91000 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 -0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.138527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701275 2.596199 2 9 0 -3.549681 -0.999954 1.766493 3 9 0 -6.991856 -0.956893 -1.399011 4 8 0 -0.814831 0.236516 -1.265615 5 7 0 -2.119237 2.019138 0.700683 6 7 0 1.555785 -1.052666 0.249857 7 7 0 -1.848958 2.725768 -0.421587 8 7 0 -3.658811 3.572157 0.623465 9 7 0 8.633198 0.990248 -1.670495 10 6 0 -1.514160 -0.222355 -0.134562 11 6 0 -0.878710 -1.580830 0.288851 12 6 0 -1.367234 0.817530 1.004054 13 6 0 -2.998765 -0.433028 -0.467692 14 6 0 -0.818963 -2.561857 -0.886510 15 6 0 0.489514 -1.408366 0.897828 16 6 0 -3.943041 -0.806163 0.487321 17 6 0 -3.470918 -0.247437 -1.767010 18 6 0 2.659045 -0.984252 1.074822 19 6 0 -5.286132 -0.988487 0.208131 20 6 0 -4.810073 -0.419747 -2.100278 21 6 0 -3.203842 2.529769 1.300501 22 6 0 2.417615 -1.300354 2.383223 23 6 0 -5.695390 -0.787369 -1.100671 24 6 0 3.954098 -0.573981 0.498418 25 6 0 -2.799295 3.644591 -0.422000 26 6 0 5.152287 -0.726610 1.207321 27 6 0 3.990540 -0.016993 -0.785803 28 6 0 6.357723 -0.323930 0.655562 29 6 0 5.190577 0.387190 -1.349136 30 6 0 6.379788 0.236090 -0.627259 31 6 0 7.625991 0.652887 -1.204330 32 1 0 -1.530186 -1.997608 1.061721 33 1 0 -0.313089 1.081629 1.107591 34 1 0 -1.735284 0.429392 1.952630 35 1 0 -0.160359 -2.178891 -1.666804 36 1 0 -1.815126 -2.714662 -1.308417 37 1 0 -0.436398 -3.527063 -0.546629 38 1 0 -1.012753 1.183313 -1.366080 39 1 0 -2.758123 0.033436 -2.532433 40 1 0 -5.983029 -1.275003 0.985254 41 1 0 -5.163976 -0.273241 -3.113405 42 1 0 -3.613203 2.120662 2.212727 43 1 0 3.102534 -1.307181 3.218083 44 1 0 -2.866907 4.390552 -1.200625 45 1 0 5.152795 -1.174251 2.194862 46 1 0 3.064259 0.097188 -1.336123 47 1 0 7.280726 -0.446897 1.210467 48 1 0 5.210237 0.820106 -2.342814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073754 3.506713 6.083411 2.957286 0.000000 6 N 2.560113 5.326233 8.705751 3.094910 4.810926 7 N 5.960637 4.643400 6.400527 2.824567 1.353465 8 N 7.159265 4.714087 5.975942 4.773190 2.188177 9 N 9.348027 12.813912 15.748249 9.486690 11.058750 10 C 3.851064 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107239 6.372497 2.392318 3.829919 12 C 3.663074 2.940687 6.368647 2.407098 1.449622 13 C 5.014815 2.369915 4.133590 2.419615 2.855133 14 C 3.920860 4.115190 6.398684 2.823938 5.019502 15 C 1.745041 4.151684 7.839017 3.014538 4.311870 16 C 5.234255 1.352246 3.588348 3.734388 3.369585 17 C 6.251329 3.613604 3.610506 2.745979 3.613019 18 C 2.534341 6.247155 9.962956 4.362996 5.656174 19 C 6.542593 2.333214 2.343800 4.864678 4.395184 20 C 7.400051 4.108181 2.353821 4.133921 4.586299 21 C 5.942904 3.577108 5.813194 4.189431 1.340483 22 C 1.715558 6.006599 10.146990 5.111232 5.867964 23 C 7.497710 3.587463 1.341106 4.989530 4.889809 24 C 3.981609 7.622085 11.115789 5.148923 6.606858 25 C 7.097836 5.188871 6.301251 4.032959 2.089257 26 C 4.705625 8.724198 12.422809 6.530660 7.789150 27 C 4.968940 8.020933 11.039585 4.835915 6.609450 28 C 6.079612 9.992389 13.521582 7.446513 8.794933 29 C 6.287200 9.382081 12.256456 6.007879 7.765204 30 C 6.759435 10.288451 13.446920 7.222883 8.784993 31 C 8.190470 11.681324 14.707506 8.451308 10.023232 32 H 2.775270 2.360165 6.080141 3.304471 4.075730 33 H 3.334507 3.904185 7.419201 2.568670 2.075251 34 H 3.346105 2.317264 6.386457 3.352840 2.059632 35 H 4.387971 4.966380 6.945095 2.534458 5.202465 36 H 4.787569 3.924791 5.467768 3.116388 5.151488 37 H 3.827524 4.629184 7.092697 3.850283 5.928581 38 H 5.212923 4.584286 6.350688 0.972467 2.488859 39 H 6.458476 4.491685 4.493316 2.328617 3.847626 40 H 6.949003 2.570441 2.608380 5.836211 5.085394 41 H 8.352870 5.191095 2.597628 4.752814 5.391911 42 H 5.822996 3.152999 5.825057 4.845591 2.128032 43 H 2.452441 6.815679 11.105718 6.150797 6.683457 44 H 8.043881 6.190923 6.756458 4.633709 3.130110 45 H 4.439284 8.714756 12.667111 7.041145 8.081630 46 H 4.898206 7.387432 10.111403 3.882232 5.891612 47 H 6.780241 10.858764 14.518129 8.493296 9.731419 48 H 7.108250 9.845567 12.366873 6.148364 8.026315 6 7 8 9 10 6 N 0.000000 7 N 5.130271 0.000000 8 N 6.980013 2.254789 0.000000 9 N 7.612557 10.698009 12.768006 0.000000 10 C 3.203398 2.980923 4.424076 10.334329 0.000000 11 C 2.491434 4.471341 5.864656 10.046187 1.558373 12 C 3.551125 2.430202 3.603352 10.353341 1.548998 13 C 4.652177 3.361871 4.203307 11.780280 1.536037 14 C 3.034537 5.407034 6.926101 10.127953 2.553819 15 C 1.297429 4.929541 6.487640 8.869566 2.546990 16 C 5.509468 4.205453 4.389647 12.885846 2.574302 17 C 5.475755 3.644292 4.509874 12.167612 2.548415 18 C 1.379286 6.027071 7.802557 6.864831 4.411206 19 C 6.842346 5.099647 4.860057 14.184230 3.864217 20 C 6.815268 4.634703 4.967844 13.523843 3.842662 21 C 6.049111 2.199935 1.323611 12.300912 3.533924 22 C 2.314163 6.502328 7.985053 7.766141 4.791678 23 C 7.380641 5.253411 5.111337 14.449673 4.328429 24 C 2.458217 6.738711 8.669630 5.389338 5.515991 25 C 6.440679 1.321883 1.355364 11.802803 4.085029 26 C 3.736024 7.974314 9.821187 4.831787 6.818829 27 C 2.841345 6.461821 8.566247 4.832338 5.546891 28 C 4.873835 8.821028 10.747627 3.509328 7.912089 29 C 4.223941 7.475584 9.609726 3.509784 6.841070 30 C 5.069638 8.599596 10.652094 2.595178 7.922584 31 C 6.470778 9.730580 11.798717 1.159995 9.244069 32 H 3.327951 4.961059 5.978745 10.940140 2.140764 33 H 2.963717 2.720381 4.198924 9.368147 2.164691 34 H 3.990873 3.305023 3.917092 10.997591 2.197736 35 H 2.808402 5.334568 7.110488 9.347197 2.829942 36 H 4.068598 5.512340 6.830478 11.091660 2.771301 37 H 3.275031 6.411619 7.883653 10.194447 3.500352 38 H 3.769383 1.992604 4.082461 9.652684 1.934929 39 H 5.246958 3.539902 4.826331 11.463883 2.713423 40 H 7.577860 5.922492 5.387749 15.027257 4.725764 41 H 7.554748 5.218168 5.569273 13.929838 4.711396 42 H 6.375054 3.227743 2.152829 12.896960 3.924981 43 H 3.356721 7.350453 8.732455 7.730758 5.807834 44 H 7.161895 2.101101 2.150392 12.001469 4.923955 45 H 4.091003 8.430925 10.131242 5.633759 7.126051 46 H 2.472446 5.646725 7.817612 5.649995 4.744235 47 H 5.836495 9.802068 11.669226 3.492063 8.899974 48 H 4.856360 7.560086 9.748467 3.492509 7.154063 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837933 4.492072 17 C 3.567078 3.638466 1.394848 3.628317 4.912651 18 C 3.672788 4.411615 5.890162 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861000 5.831815 20 C 4.744646 4.798008 2.438514 4.689438 6.168601 21 C 4.829772 2.528393 3.456405 6.032853 5.414049 22 C 3.915460 4.551112 6.182002 4.770533 2.436316 23 C 5.075506 5.073314 2.792492 5.193670 6.529371 24 C 4.941022 5.523454 7.021079 5.352737 3.585954 25 C 5.612395 3.475155 4.082751 6.531269 6.171757 26 C 6.160049 6.702972 8.326554 6.588481 4.722502 27 C 5.225903 5.710144 7.008898 5.442223 4.126465 28 C 7.353927 7.816606 9.424302 7.674056 5.972485 29 C 6.587287 6.980514 8.277380 6.710103 5.511158 30 C 7.538319 7.938236 9.403746 7.727725 6.302813 31 C 8.919026 9.261865 10.705479 9.041728 7.719918 32 H 1.093368 2.820440 2.635097 2.149375 2.110274 33 H 2.842349 1.091645 3.462449 4.184176 2.624546 34 H 2.746429 1.088995 2.863235 4.224681 3.072407 35 H 2.167554 4.191487 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706013 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780720 3.754849 39 H 3.754689 3.880221 2.130412 3.633862 4.938890 40 H 5.160676 5.067999 3.424296 5.641548 6.474507 41 H 5.625712 5.706006 3.422495 5.392213 7.024276 42 H 4.987965 2.864162 3.752801 6.272083 5.569137 43 H 4.950313 5.421729 7.181569 5.813780 3.495954 44 H 6.467524 4.458264 4.880728 7.254566 7.021148 45 H 6.338552 6.920692 8.607353 6.861647 4.845956 46 H 4.582934 5.062948 6.147809 4.727799 3.726464 47 H 8.289245 8.742345 10.415582 8.629909 6.866056 48 H 7.054461 7.380017 8.513174 7.064683 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796716 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146544 6.839058 4.231706 4.779637 22 C 6.655570 7.280652 1.367525 8.010993 8.550833 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900559 7.769792 1.475712 9.254077 9.142632 25 C 4.684466 4.172290 7.311644 5.295927 4.835151 26 C 9.124128 9.134326 2.510017 10.489402 10.501571 27 C 8.073743 7.529224 2.484027 9.380210 8.907348 28 C 10.313418 10.123087 3.780479 11.671384 11.503196 29 C 9.392531 8.694761 3.763652 10.680777 10.061231 30 C 10.435007 9.928204 4.269688 11.759726 11.305437 31 C 11.782742 11.147581 5.704849 13.092443 12.514350 32 H 2.751607 3.851137 4.310073 3.981717 4.821363 33 H 4.138241 4.472318 3.619741 5.461278 5.724283 34 H 2.923682 4.160078 4.698837 4.202640 5.157658 35 H 4.564353 3.834105 4.110074 5.586232 4.990224 36 H 3.375658 3.006519 5.356524 4.162629 3.855307 37 H 4.557290 4.631802 4.321662 5.525753 5.585542 38 H 3.997461 2.872345 4.913089 5.045456 4.186704 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413520 4.633190 7.090587 4.060038 5.146668 43 H 7.572860 8.317721 2.212360 8.918021 9.575065 44 H 5.568938 4.711323 8.037558 6.063935 5.265382 45 H 9.262041 9.535399 2.740324 10.627925 10.875488 46 H 7.296796 6.558427 2.673268 8.561100 7.928194 47 H 11.252775 11.158091 4.654791 12.618396 12.535916 48 H 9.717865 8.765480 4.630822 10.952264 10.099638 21 22 23 24 25 21 C 0.000000 22 C 6.887881 0.000000 23 C 4.793418 8.844294 0.000000 24 C 7.843004 2.537890 9.783418 0.000000 25 C 2.091291 7.716081 5.337624 8.015724 0.000000 26 C 8.968699 3.031560 11.090655 1.400533 9.218987 27 C 7.911876 3.763487 9.721618 1.400282 7.722784 28 C 9.999153 4.411652 12.189204 2.421700 10.037992 29 C 9.059663 4.946476 10.951969 2.422021 8.678036 30 C 10.041075 5.207925 12.127717 2.794161 9.793649 31 C 11.273071 6.619129 13.399414 4.229344 10.874231 32 H 4.832731 4.221098 4.846601 5.693980 5.970467 33 H 3.238946 3.841592 6.110543 4.617470 3.884539 34 H 2.644526 4.519292 5.146417 5.957395 4.136241 35 H 6.343435 4.880624 5.735278 4.918605 6.513559 36 H 6.019888 5.791767 4.337519 6.413355 6.495723 37 H 6.910561 4.657001 5.955660 5.393448 7.551916 38 H 3.704655 5.656263 5.087350 5.588743 3.184479 39 H 4.595839 7.261608 3.369155 7.389786 4.182829 40 H 4.722240 8.516207 2.161390 9.973712 6.026519 41 H 5.584046 9.420637 2.144255 9.811982 5.308935 42 H 1.080325 6.935646 4.875527 8.213648 3.150650 43 H 7.626905 1.079885 9.814547 2.942672 8.520671 44 H 3.135550 8.553161 5.900947 8.605781 1.080411 45 H 9.184390 2.744556 11.344309 2.162202 9.659448 46 H 7.222072 4.025519 8.807345 2.146585 6.913823 47 H 10.899303 5.074800 13.184722 3.404352 11.000547 48 H 9.327026 5.884769 11.093223 3.404991 8.707459 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149357 8.073740 7.527825 8.391052 33 H 5.757604 4.828368 6.832252 6.066968 6.965576 34 H 7.023564 6.362651 8.230835 7.672744 8.517487 35 H 6.212400 4.762344 7.163774 5.942912 7.048851 36 H 7.669819 6.423106 8.738895 7.661789 8.736563 37 H 6.492479 5.654695 7.606932 6.901322 7.786413 38 H 6.948231 5.177875 7.789913 6.254231 7.489509 39 H 8.782825 6.971206 9.663834 8.044077 9.336604 40 H 11.151022 10.207414 12.381737 11.535239 12.558775 41 H 11.193725 9.449262 12.122592 10.524523 11.819425 42 H 9.271009 8.448530 10.383649 9.653929 10.558267 43 H 2.929456 4.299331 4.257882 5.300029 5.282872 44 H 9.812799 8.162298 10.524523 8.998446 10.153309 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279964 3.311363 0.000000 34 H 9.881792 2.593475 1.778241 0.000000 35 H 8.298198 3.058453 4.283875 4.731155 0.000000 36 H 10.024266 2.492571 4.743947 4.530550 1.775879 37 H 9.105310 2.474347 4.898131 4.856639 1.774418 38 H 8.656524 4.034875 2.572726 3.479122 3.481584 39 H 10.487011 4.307077 4.508512 4.617226 3.520239 40 H 13.918206 4.511741 6.141408 4.678046 6.461727 41 H 12.964780 5.797374 6.571422 6.157462 5.546200 42 H 11.838502 4.756461 3.632033 2.540595 6.742333 43 H 6.622784 5.156422 4.671945 5.293538 5.938726 44 H 11.138719 6.907505 4.774812 5.187908 7.120415 45 H 4.583627 6.828189 6.012241 7.076438 6.644649 46 H 4.597344 5.589879 4.283380 5.827681 3.960813 47 H 2.675813 8.947570 7.746806 9.088846 8.163837 48 H 2.675813 8.060005 6.517732 8.175803 6.188236 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815738 0.000000 39 H 3.152698 4.691586 2.393515 0.000000 40 H 4.970409 6.179284 6.022934 4.948349 0.000000 41 H 4.520322 6.286946 4.733640 2.493934 4.298068 42 H 6.245951 7.042935 4.522038 5.253972 4.318947 43 H 6.830343 5.623609 6.644750 8.319435 9.355962 44 H 7.183449 8.308052 3.708321 4.557412 6.825452 45 H 7.949701 6.655117 7.500160 9.294539 11.201780 46 H 5.631666 5.100304 4.219311 5.944355 9.440609 47 H 9.706804 8.492869 8.836174 10.724669 13.291489 48 H 7.932231 7.349058 6.309638 8.009343 11.864009 41 42 43 44 45 41 H 0.000000 42 H 6.041801 0.000000 43 H 10.463841 7.606706 0.000000 44 H 5.539514 4.166574 9.360736 0.000000 45 H 11.637236 9.364800 2.295260 10.334989 0.000000 46 H 8.426137 7.827980 4.765974 7.323255 4.294927 47 H 13.175607 11.237196 4.714647 11.497337 2.454826 48 H 10.460091 10.014864 6.315959 8.904659 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240916646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819749579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1375 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 3448 3027. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000003479 -0.000002305 2 9 0.000000388 -0.000002240 -0.000000361 3 9 -0.000000310 0.000002018 0.000000484 4 8 -0.000000317 0.000001668 0.000000652 5 7 0.000000227 -0.000001001 0.000003212 6 7 0.000000010 -0.000000418 -0.000001630 7 7 -0.000000036 0.000000537 0.000004152 8 7 0.000000234 -0.000000804 0.000005648 9 7 -0.000000375 0.000001941 -0.000000553 10 6 -0.000000014 0.000000208 0.000000174 11 6 0.000000053 -0.000000420 -0.000001767 12 6 0.000000258 -0.000001302 0.000001528 13 6 -0.000000108 0.000000694 0.000000171 14 6 -0.000000257 0.000001149 -0.000003097 15 6 0.000000199 -0.000001227 -0.000001843 16 6 0.000000053 -0.000000566 -0.000000035 17 6 -0.000000372 0.000002401 0.000000635 18 6 0.000000168 -0.000001528 -0.000001813 19 6 0.000000071 -0.000000139 0.000000059 20 6 -0.000000500 0.000002849 0.000000681 21 6 0.000000429 -0.000001549 0.000004227 22 6 0.000000530 -0.000003272 -0.000002120 23 6 -0.000000308 0.000001565 0.000000345 24 6 0.000000152 -0.000000807 -0.000001532 25 6 0.000000005 0.000000635 0.000005616 26 6 0.000000301 -0.000001835 -0.000002045 27 6 -0.000000176 0.000000977 -0.000000854 28 6 0.000000142 -0.000001119 -0.000001815 29 6 -0.000000273 0.000001648 -0.000000520 30 6 -0.000000125 0.000000639 -0.000001060 31 6 -0.000000265 0.000001311 -0.000000750 32 1 0.000000204 -0.000001392 -0.000002157 33 1 0.000000307 -0.000001490 0.000001625 34 1 0.000000468 -0.000002556 0.000001059 35 1 -0.000000441 0.000002167 -0.000002714 36 1 -0.000000361 0.000001744 -0.000003046 37 1 -0.000000218 0.000000701 -0.000004443 38 1 -0.000000289 0.000001802 0.000001895 39 1 -0.000000565 0.000003387 0.000000789 40 1 0.000000189 -0.000001162 -0.000000193 41 1 -0.000000714 0.000004216 0.000000936 42 1 0.000000580 -0.000002852 0.000003740 43 1 0.000000723 -0.000004372 -0.000002327 44 1 -0.000000152 0.000001629 0.000006573 45 1 0.000000478 -0.000003115 -0.000002631 46 1 -0.000000309 0.000001671 -0.000000445 47 1 0.000000280 -0.000001865 -0.000002158 48 1 -0.000000514 0.000002952 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000065 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -5.64D-11 DEPred=-2.14D-11 R= 2.64D+00 Trust test= 2.64D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.21782455D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54984 0.45016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87493 0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11332 -0.00000 -0.00000 0.00000 0.00000 2.11332 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 -0.00000 -0.00000 -0.00000 -0.75743 D7 1.35576 0.00000 -0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97337 0.00000 0.00000 0.00000 0.00000 1.97338 D14 -2.22345 -0.00000 0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01600 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 -0.00000 0.00000 0.00000 -3.02902 D19 0.11911 0.00000 -0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25051 0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17485 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 -0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 -0.00000 -0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99928 0.00000 0.00000 -0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 0.00000 -0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93001 D64 -1.22226 0.00000 0.00000 0.00000 0.00000 -1.22226 D65 -2.17095 0.00000 0.00000 -0.00000 0.00000 -2.17095 D66 0.95997 0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10474 0.00000 0.00000 -0.00000 0.00000 -0.10474 D68 3.02618 0.00000 0.00000 0.00000 0.00000 3.02618 D69 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92629 0.00000 0.00001 -0.00000 0.00000 -2.92629 D90 0.21693 0.00000 0.00001 -0.00000 0.00000 0.21693 D91 0.22997 0.00000 0.00001 -0.00000 0.00001 0.22998 D92 -2.91000 0.00000 0.00001 -0.00000 0.00001 -2.90999 D93 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.899316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701279 2.596197 2 9 0 -3.549679 -0.999949 1.766496 3 9 0 -6.991858 -0.956887 -1.399004 4 8 0 -0.814832 0.236512 -1.265618 5 7 0 -2.119234 2.019137 0.700678 6 7 0 1.555785 -1.052669 0.249857 7 7 0 -1.848959 2.725764 -0.421594 8 7 0 -3.658808 3.572156 0.623461 9 7 0 8.633196 0.990258 -1.670489 10 6 0 -1.514159 -0.222357 -0.134564 11 6 0 -0.878710 -1.580832 0.288850 12 6 0 -1.367230 0.817530 1.004050 13 6 0 -2.998765 -0.433029 -0.467692 14 6 0 -0.818964 -2.561860 -0.886510 15 6 0 0.489514 -1.408368 0.897827 16 6 0 -3.943040 -0.806160 0.487324 17 6 0 -3.470919 -0.247438 -1.767010 18 6 0 2.659045 -0.984254 1.074821 19 6 0 -5.286132 -0.988483 0.208135 20 6 0 -4.810076 -0.419747 -2.100275 21 6 0 -3.203837 2.529770 1.300499 22 6 0 2.417615 -1.300358 2.383222 23 6 0 -5.695392 -0.787366 -1.100667 24 6 0 3.954098 -0.573982 0.498419 25 6 0 -2.799295 3.644587 -0.422006 26 6 0 5.152287 -0.726616 1.207320 27 6 0 3.990538 -0.016986 -0.785799 28 6 0 6.357723 -0.323933 0.655562 29 6 0 5.190576 0.387199 -1.349131 30 6 0 6.379787 0.236095 -0.627256 31 6 0 7.625990 0.652894 -1.204325 32 1 0 -1.530187 -1.997609 1.061720 33 1 0 -0.313086 1.081628 1.107585 34 1 0 -1.735279 0.429393 1.952628 35 1 0 -0.160358 -2.178895 -1.666804 36 1 0 -1.815126 -2.714664 -1.308418 37 1 0 -0.436400 -3.527067 -0.546629 38 1 0 -1.012754 1.183309 -1.366086 39 1 0 -2.758125 0.033432 -2.532434 40 1 0 -5.983028 -1.274996 0.985260 41 1 0 -5.163979 -0.273242 -3.113402 42 1 0 -3.613195 2.120665 2.212727 43 1 0 3.102534 -1.307185 3.218083 44 1 0 -2.866910 4.390547 -1.200634 45 1 0 5.152795 -1.174263 2.194858 46 1 0 3.064257 0.097198 -1.336118 47 1 0 7.280726 -0.446904 1.210465 48 1 0 5.210235 0.820121 -2.342806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599879 4.266373 6.292666 0.000000 5 N 5.073756 3.506711 6.083408 2.957285 0.000000 6 N 2.560113 5.326231 8.705752 3.094911 4.810924 7 N 5.960640 4.643396 6.400521 2.824566 1.353465 8 N 7.159266 4.714083 5.975936 4.773190 2.188177 9 N 9.348026 12.813908 15.748250 9.486690 11.058742 10 C 3.851064 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107240 6.372498 2.392319 3.829919 12 C 3.663076 2.940686 6.368646 2.407097 1.449622 13 C 5.014814 2.369915 4.133590 2.419614 2.855132 14 C 3.920859 4.115192 6.398688 2.823937 5.019502 15 C 1.745041 4.151683 7.839017 3.014539 4.311870 16 C 5.234254 1.352246 3.588348 3.734388 3.369583 17 C 6.251329 3.613604 3.610506 2.745979 3.613018 18 C 2.534341 6.247153 9.962956 4.362997 5.656173 19 C 6.542592 2.333214 2.343800 4.864677 4.395181 20 C 7.400050 4.108181 2.353821 4.133921 4.586297 21 C 5.942904 3.577105 5.813192 4.189431 1.340483 22 C 1.715558 6.006596 10.146989 5.111235 5.867964 23 C 7.497709 3.587464 1.341106 4.989529 4.889806 24 C 3.981609 7.622082 11.115790 5.148924 6.606855 25 C 7.097839 5.188866 6.301244 4.032958 2.089257 26 C 4.705625 8.724196 12.422809 6.530662 7.789150 27 C 4.968940 8.020929 11.039586 4.835915 6.609442 28 C 6.079612 9.992387 13.521582 7.446514 8.794931 29 C 6.287200 9.382077 12.256457 6.007878 7.765195 30 C 6.759435 10.288447 13.446921 7.222883 8.784987 31 C 8.190469 11.681320 14.707507 8.451307 10.023225 32 H 2.775270 2.360166 6.080141 3.304472 4.075730 33 H 3.334510 3.904185 7.419200 2.568670 2.075251 34 H 3.346105 2.317264 6.386456 3.352840 2.059632 35 H 4.387971 4.966383 6.945099 2.534458 5.202464 36 H 4.787568 3.924795 5.467772 3.116386 5.151487 37 H 3.827523 4.629187 7.092700 3.850283 5.928581 38 H 5.212926 4.584285 6.350685 0.972467 2.488859 39 H 6.458476 4.491685 4.493316 2.328616 3.847625 40 H 6.949002 2.570441 2.608380 5.836211 5.085391 41 H 8.352870 5.191095 2.597628 4.752814 5.391909 42 H 5.822995 3.152997 5.825057 4.845592 2.128032 43 H 2.452441 6.815676 11.105717 6.150799 6.683458 44 H 8.043884 6.190919 6.756449 4.633708 3.130110 45 H 4.439284 8.714754 12.667110 7.041147 8.081632 46 H 4.898206 7.387428 10.111404 3.882230 5.891601 47 H 6.780241 10.858762 14.518129 8.493298 9.731418 48 H 7.108249 9.845563 12.366875 6.148363 8.026304 6 7 8 9 10 6 N 0.000000 7 N 5.130271 0.000000 8 N 6.980012 2.254789 0.000000 9 N 7.612557 10.698004 12.767998 0.000000 10 C 3.203397 2.980922 4.424076 10.334327 0.000000 11 C 2.491434 4.471340 5.864656 10.046187 1.558373 12 C 3.551122 2.430202 3.603352 10.353334 1.548998 13 C 4.652177 3.361868 4.203305 11.780279 1.536037 14 C 3.034538 5.407033 6.926101 10.127956 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509468 4.205449 4.389643 12.885844 2.574302 17 C 5.475756 3.644288 4.509872 12.167613 2.548415 18 C 1.379286 6.027072 7.802555 6.864831 4.411205 19 C 6.842345 5.099642 4.860051 14.184228 3.864217 20 C 6.815269 4.634698 4.967841 13.523845 3.842662 21 C 6.049109 2.199935 1.323611 12.300903 3.533924 22 C 2.314163 6.502331 7.985053 7.766141 4.791678 23 C 7.380641 5.253406 5.111332 14.449674 4.328429 24 C 2.458217 6.738710 8.669627 5.389338 5.515990 25 C 6.440678 1.321883 1.355364 11.802797 4.085028 26 C 3.736023 7.974317 9.821187 4.831787 6.818829 27 C 2.841346 6.461815 8.566239 4.832338 5.546889 28 C 4.873834 8.821029 10.747625 3.509329 7.912089 29 C 4.223942 7.475578 9.609717 3.509784 6.841067 30 C 5.069638 8.599593 10.652088 2.595178 7.922582 31 C 6.470778 9.730576 11.798710 1.159995 9.244067 32 H 3.327951 4.961058 5.978744 10.940140 2.140764 33 H 2.963714 2.720382 4.198924 9.368138 2.164691 34 H 3.990870 3.305023 3.917091 10.997583 2.197736 35 H 2.808402 5.334566 7.110488 9.347200 2.829943 36 H 4.068598 5.512337 6.830478 11.091663 2.771301 37 H 3.275032 6.411618 7.883653 10.194452 3.500352 38 H 3.769384 1.992604 4.082461 9.652683 1.934929 39 H 5.246959 3.539898 4.826330 11.463885 2.713422 40 H 7.577859 5.922487 5.387743 15.027255 4.725764 41 H 7.554750 5.218163 5.569270 13.929841 4.711396 42 H 6.375050 3.227743 2.152829 12.896949 3.924982 43 H 3.356721 7.350456 8.732455 7.730756 5.807835 44 H 7.161895 2.101101 2.150392 12.001465 4.923954 45 H 4.091002 8.430931 10.131245 5.633760 7.126051 46 H 2.472447 5.646716 7.817601 5.649995 4.744232 47 H 5.836495 9.802071 11.669226 3.492063 8.899974 48 H 4.856361 7.560076 9.748455 3.492509 7.154060 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166958 3.088392 1.393893 3.837936 4.492071 17 C 3.567078 3.638466 1.394848 3.628318 4.912652 18 C 3.672788 4.411613 5.890162 4.293274 2.217671 19 C 4.447781 4.387818 2.448943 4.861003 5.831815 20 C 4.744646 4.798007 2.438514 4.689440 6.168601 21 C 4.829772 2.528393 3.456404 6.032853 5.414048 22 C 3.915460 4.551112 6.182002 4.770532 2.436316 23 C 5.075506 5.073313 2.792492 5.193673 6.529371 24 C 4.941022 5.523450 7.021078 5.352738 3.585954 25 C 5.612394 3.475155 4.082748 6.531268 6.171757 26 C 6.160048 6.702970 8.326554 6.588481 4.722501 27 C 5.225903 5.710137 7.008897 5.442227 4.126465 28 C 7.353927 7.816603 9.424302 7.674056 5.972484 29 C 6.587288 6.980506 8.277379 6.710107 5.511158 30 C 7.538319 7.938230 9.403745 7.727728 6.302813 31 C 8.919026 9.261859 10.705478 9.041731 7.719918 32 H 1.093368 2.820441 2.635097 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072406 35 H 2.167554 4.191487 3.541535 1.090542 2.755609 36 H 2.171109 4.245528 2.704382 1.092563 3.447506 37 H 2.163675 4.706014 4.018086 1.092474 2.726289 38 H 3.224477 2.424250 2.713650 3.780719 3.754851 39 H 3.754689 3.880221 2.130411 3.633862 4.938891 40 H 5.160677 5.067998 3.424296 5.641551 6.474507 41 H 5.625712 5.706005 3.422495 5.392214 7.024277 42 H 4.987965 2.864162 3.752802 6.272084 5.569135 43 H 4.950313 5.421729 7.181569 5.813780 3.495954 44 H 6.467524 4.458264 4.880724 7.254565 7.021149 45 H 6.338550 6.920693 8.607353 6.861644 4.845955 46 H 4.582935 5.062938 6.147807 4.727805 3.726465 47 H 8.289244 8.742343 10.415582 8.629909 6.866055 48 H 7.054462 7.380007 8.513173 7.064689 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630565 6.796717 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512279 4.146544 6.839056 4.231704 4.779636 22 C 6.655569 7.280653 1.367525 8.010992 8.550833 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900558 7.769793 1.475712 9.254076 9.142633 25 C 4.684462 4.172287 7.311644 5.295921 4.835146 26 C 9.124127 9.134327 2.510017 10.489401 10.501572 27 C 8.073741 7.529225 2.484027 9.380209 8.907349 28 C 10.313417 10.123088 3.780479 11.671383 11.503197 29 C 9.392529 8.694762 3.763652 10.680776 10.061233 30 C 10.435005 9.928205 4.269688 11.759725 11.305438 31 C 11.782740 11.147583 5.704849 13.092442 12.514352 32 H 2.751607 3.851136 4.310072 3.981717 4.821362 33 H 4.138240 4.472318 3.619738 5.461278 5.724283 34 H 2.923682 4.160078 4.698833 4.202640 5.157658 35 H 4.564356 3.834107 4.110074 5.586236 4.990227 36 H 3.375662 3.006520 5.356525 4.162634 3.855309 37 H 4.557292 4.631803 4.321663 5.525756 5.585543 38 H 3.997460 2.872343 4.913092 5.045454 4.186702 39 H 3.350802 1.082976 6.587390 3.865986 2.145375 40 H 2.151581 3.865431 8.647426 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413520 4.633191 7.090582 4.060038 5.146669 43 H 7.572858 8.317722 2.212360 8.918020 9.575065 44 H 5.568933 4.711318 8.037559 6.063928 5.265375 45 H 9.262040 9.535400 2.740324 10.627924 10.875489 46 H 7.296794 6.558427 2.673268 8.561099 7.928195 47 H 11.252774 11.158092 4.654791 12.618395 12.535918 48 H 9.717863 8.765482 4.630822 10.952263 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793416 8.844293 0.000000 24 C 7.842999 2.537890 9.783418 0.000000 25 C 2.091290 7.716084 5.337618 8.015724 0.000000 26 C 8.968697 3.031560 11.090655 1.400533 9.218990 27 C 7.911867 3.763487 9.721619 1.400282 7.722778 28 C 9.999150 4.411651 12.189204 2.421700 10.037992 29 C 9.059653 4.946476 10.951969 2.422021 8.678028 30 C 10.041067 5.207924 12.127718 2.794161 9.793646 31 C 11.273063 6.619128 13.399414 4.229344 10.874227 32 H 4.832731 4.221098 4.846601 5.693979 5.970466 33 H 3.238946 3.841593 6.110543 4.617465 3.884540 34 H 2.644526 4.519290 5.146416 5.957390 4.136241 35 H 6.343436 4.880624 5.735282 4.918606 6.513559 36 H 6.019889 5.791767 4.337522 6.413355 6.495721 37 H 6.910561 4.657001 5.955662 5.393450 7.551915 38 H 3.704656 5.656266 5.087347 5.588745 3.184479 39 H 4.595839 7.261609 3.369155 7.389788 4.182827 40 H 4.722237 8.516205 2.161390 9.973711 6.026513 41 H 5.584045 9.420638 2.144255 9.811984 5.308929 42 H 1.080325 6.935643 4.875527 8.213642 3.150649 43 H 7.626904 1.079885 9.814546 2.942672 8.520674 44 H 3.135550 8.553165 5.900939 8.605781 1.080411 45 H 9.184391 2.744556 11.344308 2.162202 9.659453 46 H 7.222060 4.025519 8.807346 2.146585 6.913813 47 H 10.899301 5.074800 13.184722 3.404352 11.000550 48 H 9.327013 5.884769 11.093224 3.404991 8.707448 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803828 6.149358 8.073740 7.527826 8.391052 33 H 5.757603 4.828358 6.832249 6.066958 6.965569 34 H 7.023561 6.362643 8.230830 7.672735 8.517480 35 H 6.212399 4.762348 7.163774 5.942916 7.048853 36 H 7.669818 6.423110 8.738895 7.661793 8.736564 37 H 6.492479 5.654702 7.606934 6.901329 7.786417 38 H 6.948234 5.177874 7.789915 6.254229 7.489509 39 H 8.782827 6.971208 9.663836 8.044079 9.336606 40 H 11.151021 10.207413 12.381735 11.535237 12.558774 41 H 11.193727 9.449264 12.122594 10.524526 11.819428 42 H 9.271005 8.448520 10.383643 9.653918 10.558258 43 H 2.929456 4.299330 4.257881 5.300028 5.282871 44 H 9.812803 8.162293 10.524526 8.998440 10.153307 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279956 3.311365 0.000000 34 H 9.881784 2.593477 1.778241 0.000000 35 H 8.298200 3.058453 4.283873 4.731155 0.000000 36 H 10.024268 2.492571 4.743947 4.530551 1.775879 37 H 9.105315 2.474347 4.898132 4.856639 1.774418 38 H 8.656524 4.034875 2.572727 3.479122 3.481584 39 H 10.487013 4.307076 4.508511 4.617226 3.520241 40 H 13.918204 4.511742 6.141407 4.678046 6.461731 41 H 12.964783 5.797373 6.571421 6.157462 5.546204 42 H 11.838491 4.756462 3.632032 2.540595 6.742334 43 H 6.622783 5.156422 4.671947 5.293536 5.938726 44 H 11.138716 6.907504 4.774813 5.187907 7.120414 45 H 4.583627 6.828188 6.012243 7.076437 6.644646 46 H 4.597344 5.589880 4.283367 5.827671 3.960820 47 H 2.675813 8.947570 7.746804 9.088843 8.163836 48 H 2.675813 8.060005 6.517719 8.175793 6.188243 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815738 0.000000 39 H 3.152697 4.691586 2.393513 0.000000 40 H 4.970414 6.179287 6.022932 4.948349 0.000000 41 H 4.520324 6.286947 4.733637 2.493934 4.298068 42 H 6.245953 7.042936 4.522038 5.253974 4.318946 43 H 6.830343 5.623609 6.644754 8.319437 9.355959 44 H 7.183445 8.308050 3.708321 4.557408 6.825445 45 H 7.949698 6.655113 7.500164 9.294540 11.201778 46 H 5.631671 5.100313 4.219307 5.944356 9.440608 47 H 9.706804 8.492869 8.836177 10.724671 13.291487 48 H 7.932236 7.349067 6.309634 8.009345 11.864008 41 42 43 44 45 41 H 0.000000 42 H 6.041802 0.000000 43 H 10.463842 7.606702 0.000000 44 H 5.539507 4.166573 9.360741 0.000000 45 H 11.637237 9.364799 2.295262 10.334996 0.000000 46 H 8.426140 7.827968 4.765973 7.323246 4.294927 47 H 13.175609 11.237192 4.714647 11.497341 2.454826 48 H 10.460095 10.014850 6.315957 8.904649 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9243277454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8822110295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3447 3026. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000567 -0.000003474 -0.000002295 2 9 0.000000384 -0.000002286 -0.000000386 3 9 -0.000000326 0.000001979 0.000000451 4 8 -0.000000267 0.000001636 0.000000624 5 7 0.000000243 -0.000000869 0.000003272 6 7 0.000000027 -0.000000438 -0.000001651 7 7 0.000000018 0.000000651 0.000004200 8 7 0.000000274 -0.000000743 0.000005693 9 7 -0.000000240 0.000001915 -0.000000616 10 6 -0.000000015 0.000000195 0.000000136 11 6 0.000000046 -0.000000418 -0.000001775 12 6 0.000000255 -0.000001317 0.000001533 13 6 -0.000000113 0.000000677 0.000000260 14 6 -0.000000272 0.000001170 -0.000003064 15 6 0.000000155 -0.000001204 -0.000001863 16 6 0.000000092 -0.000000563 -0.000000040 17 6 -0.000000416 0.000002412 0.000000580 18 6 0.000000248 -0.000001516 -0.000001772 19 6 0.000000037 -0.000000187 0.000000032 20 6 -0.000000484 0.000002878 0.000000670 21 6 0.000000287 -0.000001728 0.000004153 22 6 0.000000502 -0.000003234 -0.000002156 23 6 -0.000000283 0.000001597 0.000000390 24 6 0.000000090 -0.000000787 -0.000001537 25 6 0.000000035 0.000000604 0.000005551 26 6 0.000000294 -0.000001721 -0.000001992 27 6 -0.000000152 0.000000870 -0.000000859 28 6 0.000000176 -0.000000982 -0.000001904 29 6 -0.000000150 0.000001555 -0.000000535 30 6 -0.000000014 0.000000630 -0.000001083 31 6 -0.000000598 0.000001271 -0.000000621 32 1 0.000000187 -0.000001389 -0.000002171 33 1 0.000000289 -0.000001484 0.000001619 34 1 0.000000468 -0.000002572 0.000001093 35 1 -0.000000436 0.000002176 -0.000002728 36 1 -0.000000374 0.000001744 -0.000003052 37 1 -0.000000215 0.000000702 -0.000004439 38 1 -0.000000269 0.000001801 0.000001924 39 1 -0.000000580 0.000003396 0.000000795 40 1 0.000000202 -0.000001183 -0.000000192 41 1 -0.000000711 0.000004222 0.000000949 42 1 0.000000570 -0.000002877 0.000003738 43 1 0.000000715 -0.000004371 -0.000002322 44 1 -0.000000131 0.000001648 0.000006588 45 1 0.000000470 -0.000003048 -0.000002597 46 1 -0.000000307 0.000001621 -0.000000471 47 1 0.000000241 -0.000001817 -0.000002137 48 1 -0.000000519 0.000002861 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006588 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000075 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 5.82D-11 DEPred=-7.90D-12 R=-7.37D+00 Trust test=-7.37D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.43885751D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51107 0.48893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 0.00000 2.73939 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 0.00000 0.00000 0.00000 0.00000 1.35576 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02795 D11 1.05841 -0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00000 -0.00000 3.12153 D13 1.97338 -0.00000 -0.00000 -0.00000 -0.00000 1.97337 D14 -2.22345 -0.00000 -0.00000 -0.00000 -0.00000 -2.22346 D15 -0.16033 -0.00000 -0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00000 1.25050 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 -0.00000 -0.00000 1.20380 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 0.00000 0.00000 0.06359 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 0.00000 0.00000 -1.99928 D52 -0.96993 0.00000 -0.00000 0.00000 -0.00000 -0.96993 D53 2.16521 0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 D64 -1.22226 -0.00000 -0.00000 -0.00000 -0.00000 -1.22226 D65 -2.17095 -0.00000 -0.00000 -0.00000 -0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00000 0.95997 D67 -0.10474 -0.00000 -0.00000 -0.00000 -0.00000 -0.10474 D68 3.02618 -0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 -0.00000 0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92629 -0.00000 -0.00000 0.00000 0.00000 -2.92629 D90 0.21693 -0.00000 -0.00000 0.00000 -0.00000 0.21693 D91 0.22998 -0.00000 -0.00000 0.00000 -0.00000 0.22997 D92 -2.90999 -0.00000 -0.00000 0.00000 -0.00000 -2.90999 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.979386D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701271 2.596201 2 9 0 -3.549684 -0.999952 1.766493 3 9 0 -6.991853 -0.956903 -1.399018 4 8 0 -0.814831 0.236519 -1.265612 5 7 0 -2.119239 2.019140 0.700685 6 7 0 1.555785 -1.052664 0.249858 7 7 0 -1.848957 2.725772 -0.421583 8 7 0 -3.658814 3.572158 0.623464 9 7 0 8.633199 0.990239 -1.670500 10 6 0 -1.514160 -0.222353 -0.134560 11 6 0 -0.878710 -1.580827 0.288853 12 6 0 -1.367237 0.817532 1.004056 13 6 0 -2.998765 -0.433028 -0.467692 14 6 0 -0.818963 -2.561855 -0.886506 15 6 0 0.489514 -1.408362 0.897830 16 6 0 -3.943042 -0.806163 0.487320 17 6 0 -3.470916 -0.247438 -1.767011 18 6 0 2.659046 -0.984249 1.074822 19 6 0 -5.286132 -0.988491 0.208127 20 6 0 -4.810070 -0.419752 -2.100281 21 6 0 -3.203847 2.529770 1.300501 22 6 0 2.417617 -1.300351 2.383224 23 6 0 -5.695389 -0.787376 -1.100676 24 6 0 3.954099 -0.573980 0.498418 25 6 0 -2.799294 3.644595 -0.421997 26 6 0 5.152288 -0.726615 1.207318 27 6 0 3.990539 -0.016987 -0.785802 28 6 0 6.357725 -0.323937 0.655557 29 6 0 5.190577 0.387193 -1.349135 30 6 0 6.379789 0.236087 -0.627262 31 6 0 7.625992 0.652881 -1.204334 32 1 0 -1.530186 -1.997605 1.061724 33 1 0 -0.313093 1.081631 1.107596 34 1 0 -1.735288 0.429393 1.952632 35 1 0 -0.160359 -2.178889 -1.666801 36 1 0 -1.815126 -2.714661 -1.308413 37 1 0 -0.436397 -3.527061 -0.546625 38 1 0 -1.012753 1.183316 -1.366077 39 1 0 -2.758121 0.033435 -2.532433 40 1 0 -5.983030 -1.275008 0.985250 41 1 0 -5.163971 -0.273249 -3.113410 42 1 0 -3.613211 2.120661 2.212724 43 1 0 3.102536 -1.307178 3.218084 44 1 0 -2.866904 4.390558 -1.200621 45 1 0 5.152797 -1.174260 2.194857 46 1 0 3.064257 0.097198 -1.336119 47 1 0 7.280728 -0.446909 1.210460 48 1 0 5.210236 0.820112 -2.342812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447625 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599876 4.266373 6.292666 0.000000 5 N 5.073754 3.506713 6.083415 2.957286 0.000000 6 N 2.560113 5.326235 8.705750 3.094909 4.810928 7 N 5.960636 4.643401 6.400535 2.824568 1.353465 8 N 7.159266 4.714087 5.975950 4.773189 2.188177 9 N 9.348026 12.813915 15.748247 9.486691 11.058756 10 C 3.851064 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107240 6.372496 2.392319 3.829919 12 C 3.663075 2.940687 6.368649 2.407098 1.449622 13 C 5.014816 2.369915 4.133590 2.419614 2.855135 14 C 3.920860 4.115189 6.398680 2.823939 5.019502 15 C 1.745042 4.151687 7.839017 3.014537 4.311871 16 C 5.234258 1.352246 3.588348 3.734388 3.369587 17 C 6.251329 3.613604 3.610506 2.745979 3.613022 18 C 2.534341 6.247158 9.962955 4.362995 5.656177 19 C 6.542596 2.333214 2.343800 4.864677 4.395187 20 C 7.400051 4.108181 2.353821 4.133921 4.586303 21 C 5.942906 3.577106 5.813198 4.189430 1.340483 22 C 1.715558 6.006603 10.146991 5.111232 5.867966 23 C 7.497711 3.587463 1.341106 4.989529 4.889813 24 C 3.981609 7.622088 11.115788 5.148923 6.606862 25 C 7.097836 5.188872 6.301261 4.032959 2.089257 26 C 4.705625 8.724203 12.422809 6.530660 7.789157 27 C 4.968940 8.020935 11.039584 4.835915 6.609452 28 C 6.079612 9.992394 13.521581 7.446514 8.794940 29 C 6.287200 9.382083 12.256455 6.007879 7.765207 30 C 6.759435 10.288454 13.446919 7.222884 8.784998 31 C 8.190470 11.681327 14.707504 8.451308 10.023237 32 H 2.775270 2.360167 6.080141 3.304472 4.075730 33 H 3.334505 3.904185 7.419203 2.568671 2.075251 34 H 3.346107 2.317263 6.386458 3.352840 2.059632 35 H 4.387972 4.966380 6.945089 2.534459 5.202465 36 H 4.787569 3.924789 5.467762 3.116390 5.151488 37 H 3.827523 4.629185 7.092692 3.850284 5.928582 38 H 5.212922 4.584286 6.350689 0.972467 2.488859 39 H 6.458475 4.491685 4.493316 2.328616 3.847628 40 H 6.949006 2.570441 2.608380 5.836211 5.085397 41 H 8.352870 5.191095 2.597628 4.752813 5.391915 42 H 5.822999 3.152996 5.825058 4.845589 2.128032 43 H 2.452441 6.815683 11.105719 6.150796 6.683459 44 H 8.043880 6.190925 6.756471 4.633710 3.130110 45 H 4.439284 8.714761 12.667110 7.041145 8.081637 46 H 4.898206 7.387433 10.111401 3.882230 5.891610 47 H 6.780241 10.858769 14.518128 8.493297 9.731427 48 H 7.108250 9.845569 12.366871 6.148364 8.026316 6 7 8 9 10 6 N 0.000000 7 N 5.130271 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612556 10.698012 12.768013 0.000000 10 C 3.203398 2.980925 4.424077 10.334331 0.000000 11 C 2.491434 4.471342 5.864657 10.046186 1.558373 12 C 3.551127 2.430202 3.603352 10.353347 1.548998 13 C 4.652177 3.361875 4.203308 11.780281 1.536037 14 C 3.034537 5.407036 6.926101 10.127951 2.553819 15 C 1.297429 4.929541 6.487641 8.869566 2.546990 16 C 5.509469 4.205456 4.389649 12.885848 2.574302 17 C 5.475753 3.644298 4.509878 12.167611 2.548415 18 C 1.379286 6.027071 7.802559 6.864831 4.411206 19 C 6.842346 5.099653 4.860061 14.184230 3.864217 20 C 6.815266 4.634711 4.967850 13.523841 3.842662 21 C 6.049114 2.199935 1.323611 12.300920 3.533924 22 C 2.314163 6.502328 7.985055 7.766141 4.791679 23 C 7.380640 5.253419 5.111343 14.449672 4.328429 24 C 2.458217 6.738711 8.669633 5.389338 5.515992 25 C 6.440679 1.321883 1.355364 11.802807 4.085030 26 C 3.736023 7.974317 9.821194 4.831787 6.818831 27 C 2.841346 6.461819 8.566248 4.832337 5.546892 28 C 4.873834 8.821031 10.747634 3.509328 7.912091 29 C 4.223941 7.475584 9.609728 3.509784 6.841071 30 C 5.069638 8.599599 10.652100 2.595178 7.922585 31 C 6.470778 9.730582 11.798723 1.159995 9.244070 32 H 3.327951 4.961059 5.978745 10.940139 2.140764 33 H 2.963719 2.720380 4.198924 9.368154 2.164691 34 H 3.990877 3.305023 3.917092 10.997598 2.197736 35 H 2.808401 5.334569 7.110488 9.347195 2.829942 36 H 4.068597 5.512343 6.830478 11.091658 2.771302 37 H 3.275030 6.411621 7.883653 10.194443 3.500352 38 H 3.769382 1.992605 4.082460 9.652685 1.934929 39 H 5.246955 3.539908 4.826334 11.463881 2.713422 40 H 7.577860 5.922497 5.387753 15.027258 4.725764 41 H 7.554746 5.218177 5.569280 13.929834 4.711396 42 H 6.375057 3.227743 2.152829 12.896970 3.924980 43 H 3.356721 7.350452 8.732458 7.730757 5.807835 44 H 7.161895 2.101101 2.150392 12.001472 4.923957 45 H 4.091002 8.430929 10.131251 5.633759 7.126053 46 H 2.472447 5.646721 7.817609 5.649995 4.744235 47 H 5.836495 9.802073 11.669236 3.492063 8.899976 48 H 4.856361 7.560084 9.748467 3.492509 7.154063 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075523 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837931 4.492073 17 C 3.567077 3.638467 1.394848 3.628314 4.912650 18 C 3.672788 4.411618 5.890163 4.293273 2.217671 19 C 4.447780 4.387820 2.448943 4.860997 5.831816 20 C 4.744645 4.798009 2.438514 4.689434 6.168600 21 C 4.829772 2.528394 3.456404 6.032852 5.414050 22 C 3.915460 4.551115 6.182003 4.770532 2.436317 23 C 5.075505 5.073315 2.792492 5.193666 6.529370 24 C 4.941022 5.523458 7.021079 5.352736 3.585954 25 C 5.612396 3.475155 4.082754 6.531270 6.171757 26 C 6.160048 6.702978 8.326555 6.588478 4.722501 27 C 5.225903 5.710147 7.008898 5.442224 4.126465 28 C 7.353927 7.816613 9.424303 7.674053 5.972484 29 C 6.587288 6.980517 8.277380 6.710103 5.511158 30 C 7.538319 7.938241 9.403746 7.727724 6.302813 31 C 8.919025 9.261871 10.705479 9.041726 7.719917 32 H 1.093368 2.820439 2.635098 2.149375 2.110274 33 H 2.842349 1.091645 3.462450 4.184177 2.624547 34 H 2.746429 1.088995 2.863235 4.224680 3.072409 35 H 2.167554 4.191488 3.541531 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447505 37 H 2.163675 4.706013 4.018084 1.092474 2.726289 38 H 3.224477 2.424250 2.713652 3.780721 3.754848 39 H 3.754688 3.880222 2.130412 3.633859 4.938888 40 H 5.160676 5.068000 3.424296 5.641545 6.474508 41 H 5.625710 5.706007 3.422495 5.392208 7.024274 42 H 4.987964 2.864162 3.752799 6.272081 5.569138 43 H 4.950313 5.421732 7.181570 5.813779 3.495954 44 H 6.467526 4.458264 4.880733 7.254569 7.021148 45 H 6.338550 6.920699 8.607354 6.861642 4.845955 46 H 4.582935 5.062948 6.147808 4.727802 3.726465 47 H 8.289244 8.742352 10.415583 8.629905 6.866055 48 H 7.054462 7.380019 8.513174 7.064685 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796715 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512281 4.146545 6.839062 4.231708 4.779639 22 C 6.655573 7.280652 1.367525 8.010995 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900561 7.769791 1.475712 9.254078 9.142630 25 C 4.684470 4.172297 7.311644 5.295933 4.835160 26 C 9.124130 9.134325 2.510017 10.489403 10.501570 27 C 8.073744 7.529223 2.484027 9.380210 8.907346 28 C 10.313420 10.123086 3.780479 11.671385 11.503194 29 C 9.392532 8.694759 3.763652 10.680778 10.061229 30 C 10.435009 9.928202 4.269688 11.759727 11.305435 31 C 11.782743 11.147580 5.704849 13.092444 12.514348 32 H 2.751608 3.851137 4.310073 3.981717 4.821363 33 H 4.138241 4.472319 3.619744 5.461279 5.724285 34 H 2.923682 4.160078 4.698841 4.202640 5.157659 35 H 4.564351 3.834101 4.110074 5.586229 4.990218 36 H 3.375655 3.006517 5.356524 4.162625 3.855302 37 H 4.557289 4.631800 4.321661 5.525750 5.585538 38 H 3.997462 2.872346 4.913088 5.045457 4.186706 39 H 3.350802 1.082976 6.587387 3.865986 2.145375 40 H 2.151581 3.865431 8.647429 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413518 4.633188 7.090592 4.060037 5.146668 43 H 7.572863 8.317722 2.212360 8.918024 9.575065 44 H 5.568943 4.711331 8.037557 6.063943 5.265393 45 H 9.262044 9.535398 2.740324 10.627927 10.875487 46 H 7.296796 6.558424 2.673268 8.561099 7.928191 47 H 11.252778 11.158090 4.654791 12.618398 12.535915 48 H 9.717866 8.765479 4.630822 10.952264 10.099635 21 22 23 24 25 21 C 0.000000 22 C 6.887885 0.000000 23 C 4.793421 8.844295 0.000000 24 C 7.843009 2.537890 9.783417 0.000000 25 C 2.091290 7.716082 5.337633 8.015726 0.000000 26 C 8.968708 3.031560 11.090655 1.400533 9.218992 27 C 7.911878 3.763487 9.721617 1.400282 7.722783 28 C 9.999162 4.411652 12.189203 2.421700 10.037996 29 C 9.059667 4.946476 10.951968 2.422021 8.678035 30 C 10.041081 5.207924 12.127716 2.794161 9.793652 31 C 11.273079 6.619128 13.399413 4.229344 10.874235 32 H 4.832730 4.221098 4.846601 5.693980 5.970468 33 H 3.238947 3.841593 6.110545 4.617475 3.884538 34 H 2.644527 4.519297 5.146417 5.957401 4.136242 35 H 6.343434 4.880624 5.735273 4.918605 6.513561 36 H 6.019886 5.791767 4.337514 6.413354 6.495726 37 H 6.910561 4.657000 5.955656 5.393446 7.551918 38 H 3.704654 5.656262 5.087351 5.588743 3.184479 39 H 4.595839 7.261606 3.369155 7.389784 4.182835 40 H 4.722242 8.516210 2.161390 9.973714 6.026525 41 H 5.584049 9.420636 2.144255 9.811979 5.308945 42 H 1.080325 6.935652 4.875527 8.213654 3.150650 43 H 7.626910 1.079885 9.814548 2.942672 8.520671 44 H 3.135550 8.553160 5.900958 8.605780 1.080411 45 H 9.184400 2.744557 11.344309 2.162202 9.659453 46 H 7.222070 4.025519 8.807344 2.146585 6.913818 47 H 10.899314 5.074800 13.184721 3.404352 11.000554 48 H 9.327028 5.884769 11.093222 3.404991 8.707457 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435183 32 H 6.803828 6.149358 8.073740 7.527826 8.391052 33 H 5.757611 4.828371 6.832260 6.066973 6.965582 34 H 7.023572 6.362655 8.230843 7.672748 8.517493 35 H 6.212397 4.762346 7.163771 5.942912 7.048850 36 H 7.669816 6.423108 8.738892 7.661790 8.736561 37 H 6.492474 5.654696 7.606927 6.901322 7.786410 38 H 6.948232 5.177874 7.789914 6.254231 7.489510 39 H 8.782823 6.971203 9.663831 8.044074 9.336602 40 H 11.151025 10.207415 12.381739 11.535240 12.558777 41 H 11.193723 9.449258 12.122589 10.524520 11.819422 42 H 9.271019 8.448533 10.383660 9.653934 10.558275 43 H 2.929456 4.299330 4.257882 5.300028 5.282872 44 H 9.812802 8.162295 10.524526 8.998444 10.153310 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279970 3.311362 0.000000 34 H 9.881799 2.593474 1.778241 0.000000 35 H 8.298196 3.058453 4.283876 4.731156 0.000000 36 H 10.024264 2.492571 4.743947 4.530549 1.775879 37 H 9.105307 2.474347 4.898132 4.856638 1.774418 38 H 8.656525 4.034875 2.572727 3.479122 3.481585 39 H 10.487008 4.307077 4.508513 4.617227 3.520235 40 H 13.918207 4.511742 6.141409 4.678047 6.461723 41 H 12.964776 5.797373 6.571423 6.157463 5.546194 42 H 11.838511 4.756460 3.632034 2.540596 6.742331 43 H 6.622783 5.156423 4.671947 5.293542 5.938726 44 H 11.138721 6.907507 4.774811 5.187908 7.120417 45 H 4.583627 6.828188 6.012248 7.076446 6.644645 46 H 4.597344 5.589880 4.283380 5.827682 3.960817 47 H 2.675813 8.947569 7.746815 9.088855 8.163833 48 H 2.675812 8.060005 6.517735 8.175806 6.188238 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815739 0.000000 39 H 3.152697 4.691584 2.393517 0.000000 40 H 4.970404 6.179281 6.022935 4.948349 0.000000 41 H 4.520318 6.286941 4.733642 2.493934 4.298068 42 H 6.245947 7.042933 4.522036 5.253971 4.318946 43 H 6.830343 5.623608 6.644749 8.319434 9.355965 44 H 7.183453 8.308054 3.708322 4.557420 6.825460 45 H 7.949697 6.655110 7.500161 9.294537 11.201782 46 H 5.631669 5.100307 4.219308 5.944352 9.440609 47 H 9.706801 8.492862 8.836176 10.724666 13.291491 48 H 7.932233 7.349059 6.309637 8.009340 11.864010 41 42 43 44 45 41 H 0.000000 42 H 6.041801 0.000000 43 H 10.463840 7.606713 0.000000 44 H 5.539527 4.166574 9.360735 0.000000 45 H 11.637234 9.364812 2.295262 10.334993 0.000000 46 H 8.426134 7.827980 4.765973 7.323249 4.294927 47 H 13.175604 11.237209 4.714648 11.497341 2.454826 48 H 10.460088 10.014867 6.315958 8.904655 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238086934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816919947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2390 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 955. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3448 3027. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 -0.000003483 -0.000002333 2 9 0.000000388 -0.000002255 -0.000000389 3 9 -0.000000343 0.000002049 0.000000490 4 8 -0.000000264 0.000001703 0.000000637 5 7 0.000000200 -0.000000985 0.000003198 6 7 0.000000080 -0.000000396 -0.000001615 7 7 -0.000000030 0.000000508 0.000004097 8 7 0.000000265 -0.000000772 0.000005665 9 7 -0.000000441 0.000001961 -0.000000511 10 6 -0.000000052 0.000000202 0.000000209 11 6 0.000000016 -0.000000381 -0.000001779 12 6 0.000000283 -0.000001322 0.000001508 13 6 -0.000000110 0.000000672 0.000000166 14 6 -0.000000264 0.000001148 -0.000003095 15 6 0.000000179 -0.000001256 -0.000001807 16 6 0.000000067 -0.000000588 0.000000001 17 6 -0.000000358 0.000002379 0.000000634 18 6 0.000000182 -0.000001554 -0.000001834 19 6 0.000000065 -0.000000143 0.000000052 20 6 -0.000000531 0.000002876 0.000000686 21 6 0.000000484 -0.000001553 0.000004281 22 6 0.000000544 -0.000003238 -0.000002138 23 6 -0.000000264 0.000001581 0.000000338 24 6 0.000000131 -0.000000811 -0.000001557 25 6 -0.000000048 0.000000577 0.000005586 26 6 0.000000261 -0.000001785 -0.000002044 27 6 -0.000000191 0.000000887 -0.000000828 28 6 0.000000106 -0.000001112 -0.000001666 29 6 -0.000000386 0.000001592 -0.000000579 30 6 -0.000000204 0.000000627 -0.000001021 31 6 0.000000007 0.000001364 -0.000000889 32 1 0.000000206 -0.000001398 -0.000002164 33 1 0.000000302 -0.000001490 0.000001618 34 1 0.000000467 -0.000002556 0.000001075 35 1 -0.000000433 0.000002172 -0.000002718 36 1 -0.000000358 0.000001744 -0.000003046 37 1 -0.000000216 0.000000702 -0.000004441 38 1 -0.000000289 0.000001782 0.000001907 39 1 -0.000000577 0.000003386 0.000000794 40 1 0.000000191 -0.000001156 -0.000000191 41 1 -0.000000719 0.000004237 0.000000944 42 1 0.000000577 -0.000002833 0.000003761 43 1 0.000000713 -0.000004357 -0.000002328 44 1 -0.000000165 0.000001611 0.000006559 45 1 0.000000480 -0.000003078 -0.000002615 46 1 -0.000000288 0.000001630 -0.000000460 47 1 0.000000296 -0.000001817 -0.000002139 48 1 -0.000000499 0.000002927 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006559 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000061 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -1.14D-11 DEPred=-7.98D-12 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-8.32957467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35576 -0.00000 0.00000 -0.00001 -0.00001 1.35574 D8 3.03744 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00001 0.00001 -1.02793 D11 1.05841 0.00000 0.00000 0.00001 0.00001 1.05842 D12 3.12153 0.00000 0.00000 0.00001 0.00001 3.12155 D13 1.97337 0.00000 0.00000 0.00002 0.00002 1.97339 D14 -2.22346 0.00000 0.00000 0.00002 0.00002 -2.22344 D15 -0.16033 0.00000 0.00000 0.00002 0.00002 -0.16031 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25050 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99199 0.00000 0.00000 0.00001 0.00001 -2.99198 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82029 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93665 0.00000 0.00000 0.00001 0.00001 -2.93664 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00001 0.00001 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97218 0.00000 0.00000 0.00001 0.00001 -2.97218 D47 1.20380 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00000 -0.00000 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93001 D64 -1.22226 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17095 0.00000 0.00000 0.00000 0.00000 -2.17094 D66 0.95997 0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10474 0.00000 0.00000 0.00000 0.00000 -0.10474 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02618 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92629 -0.00000 0.00000 -0.00000 -0.00000 -2.92629 D90 0.21693 -0.00000 0.00000 0.00000 0.00000 0.21694 D91 0.22997 -0.00000 0.00000 0.00000 0.00000 0.22998 D92 -2.90999 0.00000 0.00000 0.00001 0.00001 -2.90999 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.562790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701290 2.596192 2 9 0 -3.549671 -0.999940 1.766500 3 9 0 -6.991866 -0.956868 -1.398982 4 8 0 -0.814833 0.236502 -1.265630 5 7 0 -2.119226 2.019133 0.700668 6 7 0 1.555785 -1.052675 0.249853 7 7 0 -1.848966 2.725751 -0.421615 8 7 0 -3.658798 3.572155 0.623462 9 7 0 8.633194 0.990282 -1.670469 10 6 0 -1.514157 -0.222363 -0.134572 11 6 0 -0.878710 -1.580839 0.288842 12 6 0 -1.367220 0.817527 1.004038 13 6 0 -2.998765 -0.433030 -0.467693 14 6 0 -0.818964 -2.561866 -0.886518 15 6 0 0.489513 -1.408377 0.897822 16 6 0 -3.943037 -0.806153 0.487329 17 6 0 -3.470925 -0.247441 -1.767008 18 6 0 2.659043 -0.984261 1.074819 19 6 0 -5.286132 -0.988469 0.208149 20 6 0 -4.810084 -0.419743 -2.100266 21 6 0 -3.203817 2.529774 1.300502 22 6 0 2.417612 -1.300367 2.383220 23 6 0 -5.695398 -0.787354 -1.100652 24 6 0 3.954097 -0.573984 0.498421 25 6 0 -2.799301 3.644576 -0.422019 26 6 0 5.152284 -0.726619 1.207323 27 6 0 3.990538 -0.016982 -0.785795 28 6 0 6.357721 -0.323930 0.655570 29 6 0 5.190576 0.387208 -1.349122 30 6 0 6.379785 0.236104 -0.627246 31 6 0 7.625988 0.652911 -1.204310 32 1 0 -1.530188 -1.997616 1.061711 33 1 0 -0.313075 1.081624 1.107566 34 1 0 -1.735264 0.429393 1.952620 35 1 0 -0.160355 -2.178902 -1.666810 36 1 0 -1.815125 -2.714667 -1.308429 37 1 0 -0.436404 -3.527074 -0.546636 38 1 0 -1.012760 1.183298 -1.366102 39 1 0 -2.758134 0.033424 -2.532437 40 1 0 -5.983026 -1.274976 0.985278 41 1 0 -5.163992 -0.273238 -3.113392 42 1 0 -3.613164 2.120677 2.212739 43 1 0 3.102529 -1.307193 3.218081 44 1 0 -2.866927 4.390529 -1.200652 45 1 0 5.152792 -1.174271 2.194859 46 1 0 3.064257 0.097202 -1.336115 47 1 0 7.280723 -0.446901 1.210474 48 1 0 5.210236 0.820135 -2.342795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755387 4.676627 0.000000 4 O 4.599883 4.266373 6.292666 0.000000 5 N 5.073756 3.506704 6.083397 2.957286 0.000000 6 N 2.560113 5.326225 8.705755 3.094915 4.810919 7 N 5.960647 4.643384 6.400496 2.824563 1.353465 8 N 7.159262 4.714074 5.975924 4.773194 2.188177 9 N 9.348026 12.813896 15.748257 9.486691 11.058724 10 C 3.851065 2.891715 5.669526 1.406735 2.467394 11 C 2.834480 3.107241 6.372500 2.392319 3.829918 12 C 3.663076 2.940684 6.368643 2.407097 1.449622 13 C 5.014811 2.369915 4.133589 2.419615 2.855128 14 C 3.920859 4.115201 6.398700 2.823934 5.019501 15 C 1.745041 4.151678 7.839018 3.014543 4.311869 16 C 5.234247 1.352245 3.588348 3.734388 3.369576 17 C 6.251328 3.613604 3.610506 2.745980 3.613014 18 C 2.534341 6.247143 9.962956 4.363002 5.656167 19 C 6.542584 2.333214 2.343799 4.864677 4.395172 20 C 7.400047 4.108181 2.353821 4.133921 4.586291 21 C 5.942897 3.577101 5.813192 4.189436 1.340483 22 C 1.715558 6.006585 10.146985 5.111240 5.867960 23 C 7.497703 3.587464 1.341106 4.989529 4.889797 24 C 3.981609 7.622072 11.115792 5.148928 6.606846 25 C 7.097842 5.188853 6.301217 4.032959 2.089256 26 C 4.705625 8.724185 12.422811 6.530666 7.789141 27 C 4.968940 8.020920 11.039592 4.835917 6.609429 28 C 6.079611 9.992375 13.521585 7.446518 8.794919 29 C 6.287200 9.382067 12.256464 6.007880 7.765180 30 C 6.759434 10.288436 13.446926 7.222886 8.784973 31 C 8.190469 11.681309 14.707513 8.451309 10.023208 32 H 2.775269 2.360168 6.080139 3.304471 4.075731 33 H 3.334518 3.904185 7.419197 2.568668 2.075252 34 H 3.346098 2.317263 6.386456 3.352839 2.059632 35 H 4.387969 4.966390 6.945117 2.534456 5.202463 36 H 4.787569 3.924809 5.467788 3.116378 5.151486 37 H 3.827523 4.629194 7.092710 3.850281 5.928580 38 H 5.212935 4.584282 6.350677 0.972467 2.488860 39 H 6.458477 4.491684 4.493316 2.328617 3.847624 40 H 6.948993 2.570442 2.608379 5.836211 5.085381 41 H 8.352869 5.191096 2.597629 4.752814 5.391903 42 H 5.822982 3.153001 5.825070 4.845598 2.128032 43 H 2.452442 6.815663 11.105711 6.150804 6.683453 44 H 8.043890 6.190903 6.756412 4.633708 3.130110 45 H 4.439283 8.714742 12.667110 7.041151 8.081626 46 H 4.898206 7.387420 10.111411 3.882231 5.891587 47 H 6.780241 10.858750 14.518131 8.493301 9.731407 48 H 7.108249 9.845554 12.366884 6.148363 8.026286 6 7 8 9 10 6 N 0.000000 7 N 5.130273 0.000000 8 N 6.980008 2.254789 0.000000 9 N 7.612557 10.697999 12.767978 0.000000 10 C 3.203396 2.980917 4.424078 10.334322 0.000000 11 C 2.491434 4.471337 5.864657 10.046188 1.558374 12 C 3.551114 2.430203 3.603351 10.353315 1.548997 13 C 4.652178 3.361854 4.203305 11.780278 1.536037 14 C 3.034539 5.407026 6.926103 10.127962 2.553819 15 C 1.297429 4.929545 6.487638 8.869567 2.546990 16 C 5.509466 4.205432 4.389636 12.885840 2.574302 17 C 5.475760 3.644270 4.509874 12.167620 2.548415 18 C 1.379286 6.027077 7.802549 6.864831 4.411204 19 C 6.842345 5.099621 4.860041 14.184227 3.864216 20 C 6.815274 4.634676 4.967837 13.523854 3.842662 21 C 6.049101 2.199935 1.323611 12.300876 3.533928 22 C 2.314163 6.502339 7.985046 7.766140 4.791678 23 C 7.380644 5.253383 5.111323 14.449679 4.328429 24 C 2.458217 6.738713 8.669617 5.389338 5.515987 25 C 6.440679 1.321883 1.355364 11.802790 4.085026 26 C 3.736023 7.974322 9.821177 4.831787 6.818827 27 C 2.841346 6.461813 8.566227 4.832337 5.546886 28 C 4.873834 8.821031 10.747611 3.509329 7.912086 29 C 4.223942 7.475574 9.609702 3.509784 6.841063 30 C 5.069639 8.599592 10.652073 2.595178 7.922578 31 C 6.470779 9.730572 11.798692 1.159995 9.244063 32 H 3.327951 4.961055 5.978744 10.940141 2.140764 33 H 2.963704 2.720387 4.198923 9.368114 2.164691 34 H 3.990857 3.305023 3.917090 10.997558 2.197736 35 H 2.808402 5.334561 7.110493 9.347205 2.829944 36 H 4.068599 5.512326 6.830480 11.091668 2.771300 37 H 3.275036 6.411613 7.883654 10.194465 3.500352 38 H 3.769391 1.992601 4.082465 9.652685 1.934928 39 H 5.246965 3.539885 4.826336 11.463896 2.713423 40 H 7.577858 5.922466 5.387729 15.027251 4.725764 41 H 7.554756 5.218141 5.569267 13.929855 4.711396 42 H 6.375039 3.227743 2.152829 12.896913 3.924989 43 H 3.356721 7.350465 8.732447 7.730754 5.807834 44 H 7.161900 2.101101 2.150392 12.001466 4.923950 45 H 4.091001 8.430938 10.131237 5.633760 7.126050 46 H 2.472448 5.646711 7.817589 5.649995 4.744228 47 H 5.836495 9.802075 11.669212 3.492063 8.899971 48 H 4.856362 7.560069 9.748438 3.492509 7.154055 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910893 3.075531 0.000000 15 C 1.507526 2.900584 3.870919 2.495299 0.000000 16 C 3.166960 3.088391 1.393893 3.837944 4.492069 17 C 3.567078 3.638465 1.394848 3.628322 4.912653 18 C 3.672787 4.411604 5.890161 4.293276 2.217671 19 C 4.447783 4.387816 2.448943 4.861014 5.831813 20 C 4.744648 4.798006 2.438514 4.689448 6.168603 21 C 4.829774 2.528393 3.456410 6.032859 5.414044 22 C 3.915460 4.551106 6.181999 4.770533 2.436316 23 C 5.075508 5.073311 2.792492 5.193684 6.529371 24 C 4.941022 5.523438 7.021077 5.352741 3.585955 25 C 5.612392 3.475155 4.082737 6.531264 6.171759 26 C 6.160048 6.702958 8.326553 6.588483 4.722501 27 C 5.225904 5.710121 7.008897 5.442232 4.126466 28 C 7.353927 7.816589 9.424301 7.674060 5.972484 29 C 6.587288 6.980489 8.277379 6.710112 5.511159 30 C 7.538319 7.938214 9.403744 7.727733 6.302813 31 C 8.919027 9.261841 10.705478 9.041736 7.719918 32 H 1.093368 2.820445 2.635094 2.149376 2.110274 33 H 2.842352 1.091645 3.462448 4.184175 2.624547 34 H 2.746429 1.088995 2.863236 4.224682 3.072398 35 H 2.167554 4.191484 3.541543 1.090542 2.755608 36 H 2.171109 4.245529 2.704387 1.092563 3.447506 37 H 2.163675 4.706014 4.018088 1.092474 2.726291 38 H 3.224478 2.424252 2.713645 3.780715 3.754857 39 H 3.754689 3.880221 2.130411 3.633862 4.938894 40 H 5.160679 5.067996 3.424297 5.641564 6.474504 41 H 5.625714 5.706004 3.422494 5.392222 7.024279 42 H 4.987969 2.864162 3.752815 6.272094 5.569128 43 H 4.950313 5.421723 7.181566 5.813781 3.495954 44 H 6.467521 4.458264 4.880710 7.254559 7.021153 45 H 6.338550 6.920684 8.607351 6.861645 4.845955 46 H 4.582935 5.062922 6.147808 4.727810 3.726466 47 H 8.289245 8.742329 10.415580 8.629912 6.866055 48 H 7.054463 7.379988 8.513174 7.064695 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630561 6.796720 0.000000 19 C 1.383865 2.783045 7.992305 0.000000 20 C 2.756218 1.390718 8.135584 2.424634 0.000000 21 C 3.512280 4.146552 6.839043 4.231703 4.779641 22 C 6.655562 7.280653 1.367525 8.010985 8.550833 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900554 7.769797 1.475712 9.254073 9.142638 25 C 4.684446 4.172274 7.311647 5.295899 4.835127 26 C 9.124121 9.134331 2.510017 10.489397 10.501577 27 C 8.073738 7.529231 2.484027 9.380208 8.907357 28 C 10.313412 10.123093 3.780479 11.671379 11.503203 29 C 9.392526 8.694769 3.763652 10.680776 10.061242 30 C 10.435001 9.928211 4.269688 11.759723 11.305446 31 C 11.782736 11.147589 5.704849 13.092441 12.514361 32 H 2.751606 3.851133 4.310072 3.981715 4.821359 33 H 4.138239 4.472316 3.619730 5.461276 5.724281 34 H 2.923682 4.160079 4.698817 4.202639 5.157658 35 H 4.564366 3.834117 4.110074 5.586250 4.990241 36 H 3.375675 3.006522 5.356525 4.162649 3.855316 37 H 4.557299 4.631805 4.321668 5.525764 5.585549 38 H 3.997455 2.872336 4.913100 5.045448 4.186694 39 H 3.350802 1.082976 6.587396 3.865986 2.145375 40 H 2.151581 3.865431 8.647421 1.082440 3.409956 41 H 3.839261 2.163306 8.902053 3.399868 1.083115 42 H 3.413531 4.633207 7.090563 4.060049 5.146686 43 H 7.572850 8.317722 2.212360 8.918011 9.575064 44 H 5.568913 4.711299 8.037567 6.063900 5.265347 45 H 9.262034 9.535402 2.740323 10.627919 10.875491 46 H 7.296792 6.558434 2.673268 8.561099 7.928204 47 H 11.252768 11.158097 4.654791 12.618391 12.535923 48 H 9.717861 8.765489 4.630822 10.952264 10.099650 21 22 23 24 25 21 C 0.000000 22 C 6.887868 0.000000 23 C 4.793418 8.844290 0.000000 24 C 7.842983 2.537890 9.783419 0.000000 25 C 2.091290 7.716087 5.337595 8.015724 0.000000 26 C 8.968680 3.031560 11.090656 1.400533 9.218992 27 C 7.911849 3.763486 9.721623 1.400282 7.722775 28 C 9.999129 4.411651 12.189206 2.421700 10.037992 29 C 9.059632 4.946475 10.951974 2.422021 8.678023 30 C 10.041045 5.207923 12.127721 2.794161 9.793642 31 C 11.273038 6.619127 13.399419 4.229344 10.874221 32 H 4.832734 4.221098 4.846598 5.693979 5.970463 33 H 3.238943 3.841591 6.110540 4.617451 3.884542 34 H 2.644524 4.519276 5.146416 5.957372 4.136240 35 H 6.343441 4.880623 5.735298 4.918608 6.513558 36 H 6.019896 5.791768 4.337536 6.413357 6.495713 37 H 6.910565 4.657004 5.955671 5.393457 7.551912 38 H 3.704661 5.656276 5.087340 5.588752 3.184480 39 H 4.595849 7.261613 3.369155 7.389796 4.182820 40 H 4.722234 8.516196 2.161390 9.973707 6.026490 41 H 5.584051 9.420640 2.144255 9.811992 5.308909 42 H 1.080325 6.935622 4.875542 8.213618 3.150649 43 H 7.626889 1.079885 9.814541 2.942671 8.520678 44 H 3.135550 8.553173 5.900908 8.605788 1.080411 45 H 9.184375 2.744556 11.344307 2.162202 9.659457 46 H 7.222044 4.025518 8.807351 2.146585 6.913808 47 H 10.899280 5.074799 13.184723 3.404352 11.000550 48 H 9.326992 5.884768 11.093231 3.404991 8.707441 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803828 6.149358 8.073740 7.527826 8.391053 33 H 5.757591 4.828337 6.832233 6.066935 6.965548 34 H 7.023542 6.362623 8.230810 7.672713 8.517458 35 H 6.212399 4.762352 7.163776 5.942921 7.048857 36 H 7.669820 6.423113 8.738897 7.661797 8.736568 37 H 6.492485 5.654711 7.606942 6.901340 7.786427 38 H 6.948242 5.177878 7.789922 6.254232 7.489514 39 H 8.782835 6.971217 9.663845 8.044090 9.336616 40 H 11.151015 10.207410 12.381729 11.535235 12.558770 41 H 11.193735 9.449275 12.122603 10.524539 11.819440 42 H 9.270978 8.448495 10.383613 9.653890 10.558227 43 H 2.929455 4.299329 4.257880 5.300026 5.282870 44 H 9.812812 8.162296 10.524533 8.998442 10.153311 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279933 3.311372 0.000000 34 H 9.881761 2.593481 1.778241 0.000000 35 H 8.298206 3.058453 4.283868 4.731154 0.000000 36 H 10.024273 2.492572 4.743945 4.530555 1.775879 37 H 9.105327 2.474346 4.898132 4.856640 1.774418 38 H 8.656527 4.034875 2.572728 3.479123 3.481581 39 H 10.487024 4.307072 4.508510 4.617227 3.520249 40 H 13.918200 4.511742 6.141405 4.678045 6.461745 41 H 12.964797 5.797370 6.571418 6.157463 5.546219 42 H 11.838458 4.756468 3.632027 2.540593 6.742342 43 H 6.622781 5.156422 4.671946 5.293521 5.938725 44 H 11.138719 6.907499 4.774817 5.187907 7.120411 45 H 4.583627 6.828187 6.012235 7.076420 6.644644 46 H 4.597344 5.589880 4.283344 5.827652 3.960825 47 H 2.675813 8.947570 7.746790 9.088822 8.163837 48 H 2.675813 8.060006 6.517694 8.175771 6.188249 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980106 4.815736 0.000000 39 H 3.152691 4.691586 2.393507 0.000000 40 H 4.970432 6.179298 6.022926 4.948349 0.000000 41 H 4.520329 6.286953 4.733629 2.493934 4.298068 42 H 6.245969 7.042944 4.522044 5.253989 4.318955 43 H 6.830345 5.623613 6.644764 8.319440 9.355948 44 H 7.183433 8.308045 3.708320 4.557395 6.825416 45 H 7.949699 6.655117 7.500174 9.294546 11.201770 46 H 5.631674 5.100322 4.219309 5.944366 9.440607 47 H 9.706807 8.492877 8.836185 10.724679 13.291481 48 H 7.932241 7.349079 6.309635 8.009357 11.864007 41 42 43 44 45 41 H 0.000000 42 H 6.041819 0.000000 43 H 10.463842 7.606677 0.000000 44 H 5.539477 4.166573 9.360750 0.000000 45 H 11.637243 9.364773 2.295262 10.335007 0.000000 46 H 8.426152 7.827948 4.765972 7.323247 4.294927 47 H 13.175618 11.237160 4.714646 11.497350 2.454826 48 H 10.460110 10.014823 6.315956 8.904648 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833778 0.0627176 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9250285957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8829118629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2164. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 594. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000642 -0.000003489 -0.000002217 2 9 0.000000401 -0.000002313 -0.000000301 3 9 -0.000000391 0.000001948 0.000000403 4 8 -0.000000326 0.000001560 0.000000578 5 7 0.000000290 -0.000000619 0.000003579 6 7 -0.000000075 -0.000000452 -0.000001695 7 7 -0.000000088 0.000000579 0.000004390 8 7 0.000000198 -0.000000637 0.000005638 9 7 -0.000000223 0.000001863 -0.000000631 10 6 -0.000000005 0.000000147 0.000000084 11 6 0.000000009 -0.000000379 -0.000001762 12 6 0.000000181 -0.000001257 0.000001516 13 6 -0.000000173 0.000000574 0.000000451 14 6 -0.000000285 0.000001217 -0.000003009 15 6 0.000000134 -0.000001176 -0.000002001 16 6 0.000000221 -0.000000463 -0.000000401 17 6 -0.000000434 0.000002407 0.000000600 18 6 0.000000408 -0.000001465 -0.000001608 19 6 -0.000000065 -0.000000192 -0.000000006 20 6 -0.000000378 0.000002888 0.000000597 21 6 0.000000373 -0.000002083 0.000003958 22 6 0.000000451 -0.000003263 -0.000002220 23 6 -0.000000252 0.000001562 0.000000604 24 6 0.000000025 -0.000000786 -0.000001579 25 6 0.000000091 0.000000791 0.000005423 26 6 0.000000252 -0.000001748 -0.000001988 27 6 -0.000000147 0.000000861 -0.000000769 28 6 0.000000247 -0.000000999 -0.000001961 29 6 -0.000000159 0.000001620 -0.000000575 30 6 -0.000000054 0.000000548 -0.000001003 31 6 -0.000000561 0.000001385 -0.000000649 32 1 0.000000204 -0.000001397 -0.000002180 33 1 0.000000267 -0.000001492 0.000001616 34 1 0.000000504 -0.000002552 0.000001077 35 1 -0.000000446 0.000002162 -0.000002733 36 1 -0.000000383 0.000001746 -0.000003056 37 1 -0.000000210 0.000000679 -0.000004439 38 1 -0.000000217 0.000001786 0.000001914 39 1 -0.000000576 0.000003390 0.000000798 40 1 0.000000220 -0.000001184 -0.000000183 41 1 -0.000000720 0.000004205 0.000000934 42 1 0.000000577 -0.000002883 0.000003740 43 1 0.000000697 -0.000004392 -0.000002330 44 1 -0.000000117 0.000001684 0.000006608 45 1 0.000000484 -0.000003061 -0.000002613 46 1 -0.000000308 0.000001656 -0.000000470 47 1 0.000000234 -0.000001849 -0.000002151 48 1 -0.000000515 0.000002875 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006608 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000562 RMS 0.000000106 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 2.18D-11 DEPred=-1.56D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.30287671D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 -0.00000 0.00000 0.00002 0.00002 -2.84317 D6 -0.75744 -0.00000 0.00000 0.00002 0.00002 -0.75742 D7 1.35574 0.00000 0.00000 0.00002 0.00002 1.35577 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00001 0.00001 0.00983 D10 -1.02793 -0.00000 0.00000 -0.00003 -0.00003 -1.02796 D11 1.05842 -0.00000 0.00000 -0.00003 -0.00003 1.05840 D12 3.12155 -0.00000 0.00000 -0.00003 -0.00003 3.12152 D13 1.97339 -0.00000 0.00000 -0.00004 -0.00004 1.97335 D14 -2.22344 -0.00000 0.00000 -0.00004 -0.00004 -2.22348 D15 -0.16031 -0.00000 0.00000 -0.00004 -0.00004 -0.16035 D16 -0.01599 -0.00000 0.00000 -0.00001 -0.00001 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11910 -0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00001 -0.00001 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00002 -0.00002 -0.92119 D31 1.25051 -0.00000 0.00000 -0.00002 -0.00002 1.25050 D32 -2.98702 -0.00000 0.00000 -0.00002 -0.00002 -2.98703 D33 -2.99198 -0.00000 0.00000 -0.00002 -0.00002 -2.99200 D34 -0.82029 -0.00000 0.00000 -0.00002 -0.00002 -0.82031 D35 1.22536 -0.00000 0.00000 -0.00002 -0.00002 1.22534 D36 1.17485 -0.00000 0.00000 -0.00002 -0.00002 1.17483 D37 -2.93664 -0.00000 0.00000 -0.00002 -0.00002 -2.93666 D38 -0.89099 -0.00000 0.00000 -0.00002 -0.00002 -0.89101 D39 1.23015 -0.00000 0.00000 -0.00001 -0.00001 1.23014 D40 -0.85400 -0.00000 0.00000 -0.00001 -0.00001 -0.85401 D41 -2.96119 0.00000 0.00000 -0.00001 -0.00001 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00001 -0.00001 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00001 -0.00001 1.20079 D44 -0.90640 0.00000 0.00000 -0.00001 -0.00001 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00001 -0.00001 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00001 -0.00001 -2.97219 D47 1.20381 -0.00000 0.00000 -0.00001 -0.00001 1.20380 D48 -3.07155 -0.00000 0.00000 -0.00001 -0.00001 -3.07156 D49 0.06359 -0.00000 0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 -0.00000 0.00000 -0.00001 -0.00001 1.14876 D51 -1.99928 0.00000 0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96993 0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16520 0.00000 0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 0.00000 0.00000 -0.00001 -0.00001 1.11856 D55 -0.98382 0.00000 0.00000 -0.00001 -0.00001 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00001 -0.00001 -3.07151 D57 -1.07253 -0.00000 0.00000 -0.00001 -0.00001 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00001 -0.00001 3.10827 D59 1.02059 -0.00000 0.00000 -0.00001 -0.00001 1.02058 D60 -3.12414 -0.00000 0.00000 -0.00001 -0.00001 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00001 -0.00001 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00001 -0.00001 -1.03103 D63 1.93001 -0.00000 0.00000 -0.00001 -0.00001 1.93000 D64 -1.22226 -0.00000 0.00000 -0.00001 -0.00001 -1.22227 D65 -2.17094 -0.00000 0.00000 -0.00001 -0.00001 -2.17095 D66 0.95997 -0.00000 0.00000 -0.00001 -0.00001 0.95996 D67 -0.10474 -0.00000 0.00000 -0.00001 -0.00001 -0.10475 D68 3.02618 -0.00000 0.00000 -0.00001 -0.00001 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00001 0.00001 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13277 -0.00000 0.00000 -0.00001 -0.00001 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92629 0.00000 0.00000 -0.00003 -0.00003 -2.92631 D90 0.21694 -0.00000 0.00000 -0.00003 -0.00003 0.21691 D91 0.22998 -0.00000 0.00000 -0.00003 -0.00003 0.22994 D92 -2.90999 -0.00000 0.00000 -0.00004 -0.00004 -2.91002 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00001 -0.00001 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00001 -0.00001 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.362976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763219 -1.701258 2.596206 2 9 0 -3.549693 -0.999975 1.766485 3 9 0 -6.991844 -0.956912 -1.399045 4 8 0 -0.814829 0.236533 -1.265595 5 7 0 -2.119250 2.019141 0.700704 6 7 0 1.555787 -1.052660 0.249860 7 7 0 -1.848948 2.725789 -0.421549 8 7 0 -3.658832 3.572152 0.623469 9 7 0 8.633202 0.990209 -1.670526 10 6 0 -1.514163 -0.222347 -0.134550 11 6 0 -0.878709 -1.580821 0.288859 12 6 0 -1.367249 0.817532 1.004074 13 6 0 -2.998764 -0.433025 -0.467691 14 6 0 -0.818962 -2.561845 -0.886504 15 6 0 0.489516 -1.408355 0.897834 16 6 0 -3.943044 -0.806175 0.487311 17 6 0 -3.470909 -0.247425 -1.767011 18 6 0 2.659049 -0.984243 1.074823 19 6 0 -5.286133 -0.988508 0.208110 20 6 0 -4.810061 -0.419742 -2.100290 21 6 0 -3.203874 2.529757 1.300501 22 6 0 2.417620 -1.300340 2.383226 23 6 0 -5.695383 -0.787381 -1.100693 24 6 0 3.954102 -0.573979 0.498415 25 6 0 -2.799289 3.644607 -0.421972 26 6 0 5.152288 -0.726583 1.207326 27 6 0 3.990545 -0.017025 -0.785822 28 6 0 6.357725 -0.323912 0.655560 29 6 0 5.190583 0.387147 -1.349161 30 6 0 6.379792 0.236073 -0.627277 31 6 0 7.625995 0.652859 -1.204355 32 1 0 -1.530182 -1.997603 1.061729 33 1 0 -0.313107 1.081632 1.107624 34 1 0 -1.735308 0.429387 1.952644 35 1 0 -0.160362 -2.178874 -1.666800 36 1 0 -1.815125 -2.714655 -1.308408 37 1 0 -0.436390 -3.527051 -0.546627 38 1 0 -1.012744 1.183333 -1.366052 39 1 0 -2.758111 0.033460 -2.532426 40 1 0 -5.983032 -1.275036 0.985226 41 1 0 -5.163957 -0.273230 -3.113419 42 1 0 -3.613256 2.120634 2.212711 43 1 0 3.102540 -1.307167 3.218085 44 1 0 -2.866886 4.390581 -1.200588 45 1 0 5.152795 -1.174195 2.194879 46 1 0 3.064266 0.097136 -1.336148 47 1 0 7.280726 -0.446860 1.210472 48 1 0 5.210244 0.820036 -2.342851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447634 0.000000 3 F 8.755403 4.676627 0.000000 4 O 4.599867 4.266374 6.292665 0.000000 5 N 5.073749 3.506725 6.083422 2.957286 0.000000 6 N 2.560113 5.326242 8.705748 3.094907 4.810937 7 N 5.960621 4.643420 6.400560 2.824572 1.353465 8 N 7.159265 4.714100 5.975948 4.773182 2.188177 9 N 9.348028 12.813931 15.748240 9.486690 11.058782 10 C 3.851061 2.891716 5.669526 1.406735 2.467397 11 C 2.834481 3.107236 6.372496 2.392318 3.829920 12 C 3.663070 2.940691 6.368650 2.407099 1.449622 13 C 5.014818 2.369915 4.133590 2.419614 2.855138 14 C 3.920863 4.115177 6.398671 2.823942 5.019503 15 C 1.745042 4.151691 7.839018 3.014532 4.311873 16 C 5.234264 1.352246 3.588348 3.734388 3.369596 17 C 6.251331 3.613604 3.610506 2.745978 3.613022 18 C 2.534341 6.247169 9.962957 4.362990 5.656184 19 C 6.542604 2.333214 2.343800 4.864677 4.395196 20 C 7.400054 4.108181 2.353821 4.133919 4.586304 21 C 5.942908 3.577113 5.813186 4.189422 1.340483 22 C 1.715558 6.006614 10.146996 5.111224 5.867966 23 C 7.497718 3.587463 1.341107 4.989528 4.889819 24 C 3.981610 7.622100 11.115787 5.148919 6.606875 25 C 7.097826 5.188892 6.301283 4.032957 2.089257 26 C 4.705625 8.724213 12.422809 6.530653 7.789155 27 C 4.968942 8.020951 11.039579 4.835918 6.609488 28 C 6.079613 9.992405 13.521579 7.446508 8.794944 29 C 6.287202 9.382100 12.256448 6.007882 7.765244 30 C 6.759436 10.288469 13.446914 7.222882 8.785020 31 C 8.190471 11.681342 14.707498 8.451307 10.023261 32 H 2.775271 2.360162 6.080148 3.304472 4.075730 33 H 3.334491 3.904187 7.419204 2.568674 2.075250 34 H 3.346110 2.317267 6.386456 3.352840 2.059632 35 H 4.387976 4.966368 6.945073 2.534460 5.202466 36 H 4.787571 3.924770 5.467751 3.116398 5.151490 37 H 3.827529 4.629174 7.092687 3.850285 5.928583 38 H 5.212907 4.584292 6.350699 0.972467 2.488857 39 H 6.458473 4.491685 4.493316 2.328614 3.847624 40 H 6.949016 2.570440 2.608381 5.836211 5.085408 41 H 8.352873 5.191095 2.597628 4.752812 5.391915 42 H 5.823011 3.152992 5.825026 4.845580 2.128032 43 H 2.452441 6.815696 11.105726 6.150787 6.683459 44 H 8.043867 6.190948 6.756504 4.633710 3.130111 45 H 4.439284 8.714768 12.667114 7.041135 8.081621 46 H 4.898209 7.387452 10.111396 3.882240 5.891664 47 H 6.780241 10.858778 14.518126 8.493289 9.731422 48 H 7.108251 9.845587 12.366862 6.148371 8.026367 6 7 8 9 10 6 N 0.000000 7 N 5.130272 0.000000 8 N 6.980023 2.254789 0.000000 9 N 7.612556 10.698021 12.768044 0.000000 10 C 3.203401 2.980932 4.424072 10.334337 0.000000 11 C 2.491434 4.471346 5.864655 10.046185 1.558374 12 C 3.551140 2.430202 3.603351 10.353373 1.548998 13 C 4.652178 3.361892 4.203304 11.780282 1.536037 14 C 3.034533 5.407044 6.926095 10.127940 2.553819 15 C 1.297429 4.929537 6.487643 8.869566 2.546990 16 C 5.509472 4.205478 4.389654 12.885854 2.574302 17 C 5.475751 3.644314 4.509864 12.167603 2.548415 18 C 1.379286 6.027064 7.802568 6.864832 4.411208 19 C 6.842348 5.099678 4.860066 14.184233 3.864217 20 C 6.815263 4.634731 4.967837 13.523830 3.842662 21 C 6.049126 2.199935 1.323611 12.300959 3.533917 22 C 2.314163 6.502314 7.985061 7.766144 4.791678 23 C 7.380639 5.253443 5.111340 14.449667 4.328429 24 C 2.458216 6.738708 8.669648 5.389339 5.515995 25 C 6.440680 1.321883 1.355364 11.802820 4.085033 26 C 3.736026 7.974297 9.821194 4.831787 6.818831 27 C 2.841342 6.461842 8.566286 4.832337 5.546902 28 C 4.873836 8.821016 10.747640 3.509328 7.912092 29 C 4.223939 7.475607 9.609770 3.509784 6.841080 30 C 5.069638 8.599603 10.652124 2.595178 7.922591 31 C 6.470777 9.730589 11.798751 1.159995 9.244076 32 H 3.327951 4.961065 5.978745 10.940138 2.140765 33 H 2.963734 2.720374 4.198925 9.368186 2.164692 34 H 3.990895 3.305022 3.917094 10.997631 2.197735 35 H 2.808400 5.334575 7.110480 9.347185 2.829941 36 H 4.068596 5.512358 6.830471 11.091649 2.771303 37 H 3.275022 6.411628 7.883649 10.194424 3.500353 38 H 3.769376 1.992609 4.082453 9.652683 1.934930 39 H 5.246951 3.539918 4.826314 11.463868 2.713422 40 H 7.577863 5.922523 5.387764 15.027264 4.725764 41 H 7.554741 5.218196 5.569263 13.929817 4.711396 42 H 6.375075 3.227743 2.152829 12.897020 3.924970 43 H 3.356721 7.350436 8.732464 7.730762 5.807834 44 H 7.161892 2.101102 2.150392 12.001474 4.923961 45 H 4.091007 8.430895 10.131235 5.633759 7.126050 46 H 2.472441 5.646767 7.817664 5.649994 4.744251 47 H 5.836497 9.802048 11.669231 3.492064 8.899975 48 H 4.856357 7.560125 9.748523 3.492509 7.154076 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910894 3.075519 0.000000 15 C 1.507526 2.900592 3.870921 2.495299 0.000000 16 C 3.166956 3.088396 1.393892 3.837921 4.492075 17 C 3.567079 3.638465 1.394848 3.628314 4.912650 18 C 3.672788 4.411629 5.890165 4.293272 2.217672 19 C 4.447779 4.387822 2.448943 4.860986 5.831819 20 C 4.744646 4.798008 2.438514 4.689430 6.168600 21 C 4.829768 2.528394 3.456393 6.032844 5.414055 22 C 3.915460 4.551118 6.182005 4.770533 2.436317 23 C 5.075505 5.073315 2.792492 5.193658 6.529372 24 C 4.941022 5.523474 7.021081 5.352732 3.585955 25 C 5.612398 3.475155 4.082765 6.531274 6.171754 26 C 6.160051 6.702982 8.326555 6.588485 4.722504 27 C 5.225900 5.710181 7.008902 5.442206 4.126463 28 C 7.353929 7.816622 9.424303 7.674056 5.972486 29 C 6.587284 6.980552 8.277384 6.710085 5.511157 30 C 7.538318 7.938264 9.403748 7.727716 6.302813 31 C 8.919024 9.261895 10.705481 9.041717 7.719917 32 H 1.093368 2.820435 2.635102 2.149375 2.110274 33 H 2.842347 1.091645 3.462450 4.184179 2.624547 34 H 2.746430 1.088995 2.863233 4.224680 3.072419 35 H 2.167554 4.191490 3.541522 1.090542 2.755610 36 H 2.171109 4.245528 2.704374 1.092563 3.447505 37 H 2.163676 4.706014 4.018082 1.092474 2.726287 38 H 3.224476 2.424248 2.713658 3.780725 3.754839 39 H 3.754691 3.880219 2.130412 3.633865 4.938887 40 H 5.160673 5.068002 3.424296 5.641531 6.474511 41 H 5.625712 5.706005 3.422495 5.392207 7.024273 42 H 4.987958 2.864162 3.752777 6.272067 5.569147 43 H 4.950313 5.421735 7.181573 5.813780 3.495954 44 H 6.467529 4.458264 4.880748 7.254575 7.021144 45 H 6.338557 6.920692 8.607354 6.861660 4.845960 46 H 4.582929 5.062997 6.147814 4.727771 3.726462 47 H 8.289247 8.742354 10.415582 8.629914 6.866057 48 H 7.054457 7.380063 8.513179 7.064658 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630574 6.796713 0.000000 19 C 1.383866 2.783046 7.992316 0.000000 20 C 2.756217 1.390718 8.135577 2.424634 0.000000 21 C 3.512277 4.146526 6.839078 4.231702 4.779620 22 C 6.655579 7.280651 1.367525 8.011003 8.550833 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900566 7.769786 1.475712 9.254082 9.142626 25 C 4.684489 4.172303 7.311641 5.295956 4.835172 26 C 9.124134 9.134320 2.510018 10.489407 10.501566 27 C 8.073752 7.529218 2.484027 9.380215 8.907339 28 C 10.313425 10.123080 3.780480 11.671389 11.503188 29 C 9.392540 8.694753 3.763652 10.680781 10.061220 30 C 10.435015 9.928196 4.269689 11.759730 11.305427 31 C 11.782749 11.147572 5.704849 13.092447 12.514338 32 H 2.751610 3.851145 4.310073 3.981721 4.821371 33 H 4.138242 4.472319 3.619754 5.461281 5.724285 34 H 2.923681 4.160075 4.698860 4.202640 5.157655 35 H 4.564338 3.834092 4.110075 5.586214 4.990207 36 H 3.375640 3.006520 5.356523 4.162608 3.855301 37 H 4.557281 4.631802 4.321656 5.525742 5.585538 38 H 3.997469 2.872353 4.913077 5.045466 4.186713 39 H 3.350801 1.082976 6.587381 3.865986 2.145374 40 H 2.151581 3.865431 8.647436 1.082440 3.409956 41 H 3.839260 2.163305 8.902041 3.399868 1.083115 42 H 3.413499 4.633158 7.090617 4.060013 5.146634 43 H 7.572871 8.317721 2.212360 8.918033 9.575066 44 H 5.568967 4.711345 8.037548 6.063973 5.265416 45 H 9.262047 9.535395 2.740325 10.627932 10.875486 46 H 7.296806 6.558421 2.673269 8.561104 7.928184 47 H 11.252781 11.158084 4.654791 12.618401 12.535909 48 H 9.717874 8.765472 4.630822 10.952267 10.099624 21 22 23 24 25 21 C 0.000000 22 C 6.887897 0.000000 23 C 4.793407 8.844299 0.000000 24 C 7.843031 2.537891 9.783416 0.000000 25 C 2.091291 7.716073 5.337653 8.015726 0.000000 26 C 8.968716 3.031559 11.090654 1.400533 9.218974 27 C 7.911922 3.763490 9.721615 1.400282 7.722809 28 C 9.999178 4.411652 12.189202 2.421701 10.037984 29 C 9.059713 4.946479 10.951964 2.422021 8.678063 30 C 10.041114 5.207927 12.127713 2.794162 9.793660 31 C 11.273114 6.619131 13.399408 4.229344 10.874245 32 H 4.832726 4.221098 4.846607 5.693979 5.970472 33 H 3.238951 3.841591 6.110546 4.617494 3.884535 34 H 2.644528 4.519310 5.146415 5.957425 4.136242 35 H 6.343425 4.880627 5.735258 4.918602 6.513560 36 H 6.019874 5.791767 4.337503 6.413351 6.495734 37 H 6.910554 4.657000 5.955651 5.393437 7.551921 38 H 3.704647 5.656246 5.087360 5.588734 3.184477 39 H 4.595817 7.261601 3.369155 7.389776 4.182833 40 H 4.722241 8.516220 2.161390 9.973720 6.026551 41 H 5.584026 9.420635 2.144255 9.811971 5.308954 42 H 1.080325 6.935676 4.875495 8.213687 3.150650 43 H 7.626924 1.079885 9.814554 2.942674 8.520661 44 H 3.135550 8.553146 5.900988 8.605773 1.080411 45 H 9.184394 2.744553 11.344311 2.162202 9.659421 46 H 7.222129 4.025523 8.807341 2.146585 6.913866 47 H 10.899321 5.074799 13.184720 3.404352 11.000531 48 H 9.327087 5.884773 11.093216 3.404991 8.707502 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454139 1.435183 32 H 6.803830 6.149355 8.073742 7.527823 8.391051 33 H 5.757614 4.828416 6.832270 6.067018 6.965611 34 H 7.023585 6.362694 8.230861 7.672788 8.517523 35 H 6.212407 4.762325 7.163777 5.942893 7.048843 36 H 7.669823 6.423092 8.738895 7.661774 8.736555 37 H 6.492480 5.654666 7.606928 6.901293 7.786395 38 H 6.948214 5.177879 7.789899 6.254236 7.489505 39 H 8.782815 6.971194 9.663821 8.044063 9.336590 40 H 11.151031 10.207421 12.381745 11.535246 12.558783 41 H 11.193716 9.449247 12.122579 10.524505 11.819409 42 H 9.271041 8.448584 10.383688 9.653988 10.558319 43 H 2.929454 4.299336 4.257882 5.300034 5.282876 44 H 9.812775 8.162314 10.524503 8.998464 10.153308 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280001 3.311354 0.000000 34 H 9.881830 2.593470 1.778240 0.000000 35 H 8.298188 3.058453 4.283883 4.731158 0.000000 36 H 10.024256 2.492570 4.743950 4.530544 1.775879 37 H 9.105290 2.474348 4.898132 4.856639 1.774418 38 H 8.656521 4.034875 2.572724 3.479120 3.481586 39 H 10.486996 4.307085 4.508512 4.617222 3.520232 40 H 13.918213 4.511743 6.141410 4.678046 6.461707 41 H 12.964761 5.797382 6.571423 6.157459 5.546183 42 H 11.838558 4.756452 3.632042 2.540598 6.742318 43 H 6.622788 5.156422 4.671942 5.293556 5.938729 44 H 11.138721 6.907514 4.774806 5.187909 7.120419 45 H 4.583627 6.828193 6.012234 7.076448 6.644666 46 H 4.597343 5.589875 4.283445 5.827732 3.960780 47 H 2.675814 8.947572 7.746816 9.088867 8.163844 48 H 2.675812 8.060001 6.517792 8.175853 6.188208 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980132 4.815741 0.000000 39 H 3.152710 4.691591 2.393521 0.000000 40 H 4.970383 6.179270 6.022943 4.948349 0.000000 41 H 4.520321 6.286944 4.733649 2.493934 4.298068 42 H 6.245924 7.042923 4.522028 5.253941 4.318927 43 H 6.830343 5.623608 6.644732 8.319429 9.355977 44 H 7.183467 8.308060 3.708322 4.557425 6.825494 45 H 7.949713 6.655132 7.500137 9.294530 11.201789 46 H 5.631642 5.100262 4.219328 5.944343 9.440616 47 H 9.706809 8.492871 8.836156 10.724656 13.291497 48 H 7.932208 7.349018 6.309652 8.009328 11.864015 41 42 43 44 45 41 H 0.000000 42 H 6.041765 0.000000 43 H 10.463840 7.606741 0.000000 44 H 5.539548 4.166574 9.360718 0.000000 45 H 11.637231 9.364821 2.295252 10.334951 0.000000 46 H 8.426121 7.828042 4.765981 7.323291 4.294927 47 H 13.175595 11.237230 4.714645 11.497306 2.454825 48 H 10.460070 10.014932 6.315966 8.904694 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833762 0.0627173 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9231436572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8810269677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000003 -0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 919. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000003442 -0.000002385 2 9 0.000000384 -0.000002203 -0.000000510 3 9 -0.000000206 0.000002048 0.000000546 4 8 -0.000000113 0.000001821 0.000000757 5 7 0.000000138 -0.000001289 0.000002668 6 7 0.000000223 -0.000000258 -0.000001624 7 7 0.000000244 0.000000672 0.000003990 8 7 0.000000309 -0.000000817 0.000005850 9 7 -0.000000373 0.000002026 -0.000000540 10 6 -0.000000090 0.000000274 0.000000192 11 6 0.000000067 -0.000000454 -0.000001777 12 6 0.000000335 -0.000001353 0.000001579 13 6 -0.000000028 0.000000833 -0.000000001 14 6 -0.000000243 0.000001103 -0.000003150 15 6 0.000000208 -0.000001348 -0.000001622 16 6 -0.000000171 -0.000000724 0.000000437 17 6 -0.000000353 0.000002394 0.000000602 18 6 -0.000000035 -0.000001703 -0.000002088 19 6 0.000000303 -0.000000144 0.000000198 20 6 -0.000000667 0.000002857 0.000000768 21 6 0.000000295 -0.000001232 0.000004494 22 6 0.000000556 -0.000003182 -0.000002050 23 6 -0.000000380 0.000001616 -0.000000027 24 6 0.000000209 -0.000000775 -0.000001483 25 6 -0.000000095 0.000000259 0.000005658 26 6 0.000000312 -0.000001819 -0.000002017 27 6 -0.000000191 0.000000961 -0.000000922 28 6 0.000000101 -0.000001133 -0.000001604 29 6 -0.000000407 0.000001594 -0.000000565 30 6 -0.000000141 0.000000716 -0.000001116 31 6 -0.000000172 0.000001182 -0.000000800 32 1 0.000000157 -0.000001357 -0.000002174 33 1 0.000000311 -0.000001483 0.000001621 34 1 0.000000435 -0.000002618 0.000001118 35 1 -0.000000416 0.000002189 -0.000002727 36 1 -0.000000345 0.000001750 -0.000003029 37 1 -0.000000230 0.000000745 -0.000004424 38 1 -0.000000350 0.000001801 0.000001919 39 1 -0.000000625 0.000003374 0.000000778 40 1 0.000000149 -0.000001159 -0.000000213 41 1 -0.000000701 0.000004231 0.000000964 42 1 0.000000573 -0.000002843 0.000003725 43 1 0.000000736 -0.000004343 -0.000002301 44 1 -0.000000157 0.000001582 0.000006538 45 1 0.000000473 -0.000003094 -0.000002656 46 1 -0.000000291 0.000001637 -0.000000437 47 1 0.000000305 -0.000001837 -0.000002156 48 1 -0.000000511 0.000002943 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006538 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000712 RMS 0.000000099 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -4.64D-11 DEPred=-5.36D-11 R= 8.65D-01 Trust test= 8.65D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.46814630D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987533D-03 Quartic linear search produced a step of -0.24008. Iteration 1 RMS(Cart)= 0.00000856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84317 0.00000 -0.00001 0.00000 -0.00000 -2.84317 D6 -0.75742 0.00000 -0.00001 0.00000 -0.00000 -0.75742 D7 1.35577 -0.00000 -0.00001 0.00000 -0.00000 1.35577 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03743 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 0.00000 0.00001 0.00000 0.00001 -1.02795 D11 1.05840 0.00000 0.00001 -0.00000 0.00001 1.05840 D12 3.12152 0.00000 0.00001 0.00000 0.00001 3.12153 D13 1.97335 0.00000 0.00001 -0.00000 0.00001 1.97336 D14 -2.22348 0.00000 0.00001 -0.00000 0.00001 -2.22347 D15 -0.16035 0.00000 0.00001 -0.00000 0.00001 -0.16035 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01600 D17 3.13213 0.00000 -0.00000 0.00000 0.00000 3.13214 D18 -3.02902 0.00000 -0.00000 0.00000 0.00000 -3.02901 D19 0.11912 0.00000 -0.00000 0.00000 -0.00000 0.11912 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 -0.00000 0.00000 -0.00000 0.01436 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13411 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00000 0.00000 -0.92119 D31 1.25050 -0.00000 0.00000 -0.00000 0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 -0.00000 0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 -0.00000 0.00000 -0.82031 D35 1.22534 0.00000 0.00000 -0.00000 0.00000 1.22534 D36 1.17483 0.00000 0.00000 -0.00000 0.00000 1.17484 D37 -2.93666 0.00000 0.00000 -0.00000 0.00000 -2.93666 D38 -0.89101 0.00000 0.00000 -0.00000 0.00000 -0.89101 D39 1.23014 0.00000 0.00000 -0.00000 0.00000 1.23014 D40 -0.85401 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20079 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 -0.00000 0.00000 -0.88804 D46 -2.97219 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 0.00000 0.00000 1.20380 D48 -3.07156 0.00000 0.00000 -0.00000 0.00000 -3.07156 D49 0.06358 0.00000 0.00000 -0.00000 0.00000 0.06358 D50 1.14876 0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99929 -0.00000 0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96994 -0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16520 -0.00000 0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11855 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98383 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10826 D59 1.02058 0.00000 0.00000 -0.00000 -0.00000 1.02058 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05665 D62 -1.03103 0.00000 0.00000 -0.00000 -0.00000 -1.03103 D63 1.93000 0.00000 0.00000 -0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 -0.00000 0.00000 -1.22227 D65 -2.17095 0.00000 0.00000 -0.00000 0.00000 -2.17095 D66 0.95996 0.00000 0.00000 -0.00000 0.00000 0.95996 D67 -0.10475 0.00000 0.00000 -0.00000 0.00000 -0.10475 D68 3.02617 0.00000 0.00000 -0.00000 0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92631 0.00000 0.00001 -0.00000 0.00000 -2.92631 D90 0.21691 0.00000 0.00001 -0.00000 0.00000 0.21691 D91 0.22994 0.00000 0.00001 -0.00000 0.00001 0.22995 D92 -2.91002 0.00000 0.00001 -0.00000 0.00001 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 -0.00000 0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.687653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763218 -1.701264 2.596203 2 9 0 -3.549687 -0.999972 1.766487 3 9 0 -6.991848 -0.956900 -1.399032 4 8 0 -0.814828 0.236530 -1.265599 5 7 0 -2.119247 2.019138 0.700697 6 7 0 1.555787 -1.052663 0.249858 7 7 0 -1.848953 2.725779 -0.421563 8 7 0 -3.658830 3.572147 0.623464 9 7 0 8.633201 0.990223 -1.670514 10 6 0 -1.514161 -0.222349 -0.134553 11 6 0 -0.878709 -1.580824 0.288856 12 6 0 -1.367244 0.817530 1.004069 13 6 0 -2.998764 -0.433025 -0.467691 14 6 0 -0.818962 -2.561848 -0.886507 15 6 0 0.489516 -1.408359 0.897832 16 6 0 -3.943042 -0.806172 0.487315 17 6 0 -3.470913 -0.247423 -1.767010 18 6 0 2.659048 -0.984247 1.074822 19 6 0 -5.286131 -0.988501 0.208117 20 6 0 -4.810066 -0.419737 -2.100285 21 6 0 -3.203865 2.529758 1.300501 22 6 0 2.417619 -1.300345 2.383224 23 6 0 -5.695385 -0.787373 -1.100685 24 6 0 3.954102 -0.573982 0.498415 25 6 0 -2.799296 3.644595 -0.421986 26 6 0 5.152288 -0.726589 1.207326 27 6 0 3.990545 -0.017020 -0.785818 28 6 0 6.357725 -0.323915 0.655563 29 6 0 5.190583 0.387156 -1.349155 30 6 0 6.379792 0.236078 -0.627271 31 6 0 7.625995 0.652868 -1.204346 32 1 0 -1.530183 -1.997605 1.061726 33 1 0 -0.313101 1.081630 1.107614 34 1 0 -1.735300 0.429388 1.952641 35 1 0 -0.160363 -2.178876 -1.666804 36 1 0 -1.815125 -2.714659 -1.308410 37 1 0 -0.436389 -3.527053 -0.546630 38 1 0 -1.012745 1.183330 -1.366056 39 1 0 -2.758117 0.033459 -2.532427 40 1 0 -5.983030 -1.275027 0.985235 41 1 0 -5.163965 -0.273223 -3.113412 42 1 0 -3.613239 2.120642 2.212717 43 1 0 3.102538 -1.307171 3.218084 44 1 0 -2.866900 4.390562 -1.200607 45 1 0 5.152795 -1.174207 2.194877 46 1 0 3.064266 0.097144 -1.336144 47 1 0 7.280726 -0.446865 1.210474 48 1 0 5.210244 0.820051 -2.342842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447627 0.000000 3 F 8.755400 4.676627 0.000000 4 O 4.599868 4.266373 6.292667 0.000000 5 N 5.073749 3.506722 6.083413 2.957282 0.000000 6 N 2.560113 5.326238 8.705750 3.094907 4.810935 7 N 5.960625 4.643413 6.400542 2.824565 1.353465 8 N 7.159264 4.714095 5.975933 4.773180 2.188177 9 N 9.348027 12.813924 15.748244 9.486690 11.058772 10 C 3.851061 2.891715 5.669526 1.406735 2.467395 11 C 2.834480 3.107235 6.372497 2.392318 3.829918 12 C 3.663070 2.940690 6.368647 2.407097 1.449622 13 C 5.014816 2.369915 4.133590 2.419615 2.855133 14 C 3.920863 4.115178 6.398677 2.823942 5.019501 15 C 1.745042 4.151687 7.839019 3.014533 4.311872 16 C 5.234260 1.352246 3.588348 3.734388 3.369591 17 C 6.251331 3.613604 3.610506 2.745980 3.613015 18 C 2.534341 6.247163 9.962957 4.362991 5.656182 19 C 6.542600 2.333214 2.343800 4.864678 4.395189 20 C 7.400054 4.108181 2.353821 4.133922 4.586297 21 C 5.942906 3.577113 5.813181 4.189422 1.340483 22 C 1.715558 6.006607 10.146994 5.111225 5.867965 23 C 7.497715 3.587463 1.341106 4.989530 4.889811 24 C 3.981610 7.622094 11.115788 5.148919 6.606871 25 C 7.097828 5.188883 6.301259 4.032952 2.089257 26 C 4.705625 8.724206 12.422809 6.530654 7.789153 27 C 4.968942 8.020945 11.039582 4.835917 6.609480 28 C 6.079612 9.992398 13.521580 7.446508 8.794941 29 C 6.287202 9.382093 12.256452 6.007881 7.765235 30 C 6.759436 10.288462 13.446917 7.222882 8.785013 31 C 8.190470 11.681335 14.707501 8.451307 10.023253 32 H 2.775270 2.360161 6.080147 3.304472 4.075729 33 H 3.334495 3.904187 7.419201 2.568670 2.075250 34 H 3.346108 2.317267 6.386455 3.352840 2.059633 35 H 4.387977 4.966369 6.945079 2.534458 5.202462 36 H 4.787569 3.924773 5.467759 3.116399 5.151488 37 H 3.827527 4.629176 7.092695 3.850285 5.928581 38 H 5.212909 4.584290 6.350697 0.972467 2.488853 39 H 6.458476 4.491685 4.493315 2.328618 3.847619 40 H 6.949011 2.570441 2.608380 5.836212 5.085401 41 H 8.352873 5.191095 2.597628 4.752815 5.391907 42 H 5.823006 3.152998 5.825032 4.845582 2.128032 43 H 2.452441 6.815689 11.105724 6.150788 6.683458 44 H 8.043871 6.190937 6.756472 4.633702 3.130110 45 H 4.439283 8.714761 12.667113 7.041136 8.081622 46 H 4.898208 7.387446 10.111399 3.882239 5.891654 47 H 6.780241 10.858772 14.518128 8.493289 9.731420 48 H 7.108251 9.845581 12.366867 6.148370 8.026355 6 7 8 9 10 6 N 0.000000 7 N 5.130271 0.000000 8 N 6.980020 2.254789 0.000000 9 N 7.612556 10.698018 12.768034 0.000000 10 C 3.203401 2.980926 4.424070 10.334335 0.000000 11 C 2.491434 4.471341 5.864652 10.046186 1.558373 12 C 3.551136 2.430202 3.603351 10.353363 1.548997 13 C 4.652178 3.361879 4.203298 11.780282 1.536037 14 C 3.034534 5.407037 6.926093 10.127945 2.553819 15 C 1.297429 4.929537 6.487641 8.869566 2.546990 16 C 5.509471 4.205466 4.389647 12.885851 2.574302 17 C 5.475754 3.644298 4.509856 12.167607 2.548415 18 C 1.379286 6.027067 7.802566 6.864831 4.411208 19 C 6.842347 5.099663 4.860055 14.184232 3.864217 20 C 6.815266 4.634713 4.967826 13.523836 3.842662 21 C 6.049122 2.199935 1.323611 12.300945 3.533918 22 C 2.314163 6.502319 7.985059 7.766142 4.791677 23 C 7.380640 5.253426 5.111327 14.449670 4.328429 24 C 2.458216 6.738711 8.669645 5.389338 5.515994 25 C 6.440680 1.321883 1.355364 11.802818 4.085027 26 C 3.736025 7.974302 9.821192 4.831787 6.818830 27 C 2.841343 6.461839 8.566279 4.832337 5.546900 28 C 4.873836 8.821020 10.747637 3.509328 7.912091 29 C 4.223939 7.475604 9.609761 3.509784 6.841078 30 C 5.069638 8.599603 10.652118 2.595178 7.922589 31 C 6.470778 9.730588 11.798743 1.159995 9.244074 32 H 3.327951 4.961060 5.978742 10.940139 2.140765 33 H 2.963730 2.720377 4.198926 9.368174 2.164691 34 H 3.990889 3.305023 3.917093 10.997619 2.197736 35 H 2.808402 5.334566 7.110476 9.347192 2.829940 36 H 4.068597 5.512350 6.830469 11.091655 2.771304 37 H 3.275022 6.411621 7.883647 10.194429 3.500352 38 H 3.769377 1.992601 4.082451 9.652682 1.934930 39 H 5.246955 3.539902 4.826308 11.463874 2.713423 40 H 7.577862 5.922509 5.387753 15.027261 4.725764 41 H 7.554745 5.218176 5.569250 13.929826 4.711396 42 H 6.375070 3.227743 2.152829 12.897001 3.924973 43 H 3.356721 7.350441 8.732463 7.730760 5.807833 44 H 7.161893 2.101101 2.150392 12.001477 4.923954 45 H 4.091006 8.430903 10.131236 5.633759 7.126049 46 H 2.472442 5.646760 7.817655 5.649995 4.744248 47 H 5.836497 9.802054 11.669230 3.492064 8.899974 48 H 4.856358 7.560118 9.748512 3.492509 7.154073 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910893 3.075521 0.000000 15 C 1.507526 2.900591 3.870921 2.495299 0.000000 16 C 3.166956 3.088394 1.393893 3.837924 4.492074 17 C 3.567080 3.638464 1.394848 3.628318 4.912652 18 C 3.672788 4.411626 5.890164 4.293272 2.217671 19 C 4.447779 4.387820 2.448943 4.860990 5.831817 20 C 4.744648 4.798006 2.438514 4.689436 6.168602 21 C 4.829768 2.528393 3.456393 6.032845 5.414053 22 C 3.915460 4.551116 6.182004 4.770533 2.436316 23 C 5.075506 5.073313 2.792492 5.193663 6.529372 24 C 4.941022 5.523469 7.021080 5.352733 3.585954 25 C 5.612393 3.475154 4.082752 6.531266 6.171754 26 C 6.160051 6.702978 8.326554 6.588485 4.722503 27 C 5.225901 5.710173 7.008902 5.442209 4.126464 28 C 7.353928 7.816617 9.424303 7.674057 5.972486 29 C 6.587285 6.980543 8.277384 6.710089 5.511157 30 C 7.538319 7.938257 9.403748 7.727719 6.302813 31 C 8.919025 9.261887 10.705481 9.041721 7.719918 32 H 1.093368 2.820437 2.635101 2.149376 2.110274 33 H 2.842348 1.091645 3.462449 4.184178 2.624547 34 H 2.746431 1.088995 2.863234 4.224681 3.072416 35 H 2.167554 4.191488 3.541523 1.090542 2.755612 36 H 2.171109 4.245529 2.704378 1.092563 3.447505 37 H 2.163675 4.706013 4.018085 1.092474 2.726286 38 H 3.224476 2.424246 2.713657 3.780724 3.754840 39 H 3.754693 3.880219 2.130412 3.633868 4.938890 40 H 5.160674 5.068001 3.424296 5.641536 6.474509 41 H 5.625714 5.706004 3.422495 5.392213 7.024276 42 H 4.987961 2.864162 3.752784 6.272072 5.569145 43 H 4.950313 5.421732 7.181571 5.813781 3.495954 44 H 6.467523 4.458264 4.880732 7.254565 7.021143 45 H 6.338555 6.920690 8.607353 6.861658 4.845959 46 H 4.582930 5.062986 6.147814 4.727776 3.726462 47 H 8.289247 8.742350 10.415582 8.629914 6.866057 48 H 7.054458 7.380052 8.513178 7.064664 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796715 0.000000 19 C 1.383866 2.783045 7.992314 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512277 4.146525 6.839073 4.231700 4.779618 22 C 6.655576 7.280652 1.367525 8.010999 8.550833 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900564 7.769789 1.475712 9.254081 9.142629 25 C 4.684475 4.172285 7.311644 5.295938 4.835150 26 C 9.124132 9.134323 2.510018 10.489405 10.501569 27 C 8.073750 7.529221 2.484027 9.380214 8.907343 28 C 10.313422 10.123084 3.780479 11.671387 11.503192 29 C 9.392538 8.694757 3.763652 10.680781 10.061225 30 C 10.435012 9.928200 4.269689 11.759729 11.305431 31 C 11.782747 11.147577 5.704849 13.092446 12.514343 32 H 2.751609 3.851144 4.310072 3.981719 4.821370 33 H 4.138241 4.472317 3.619751 5.461279 5.724283 34 H 2.923682 4.160076 4.698854 4.202639 5.157655 35 H 4.564340 3.834096 4.110077 5.586217 4.990212 36 H 3.375645 3.006526 5.356524 4.162614 3.855308 37 H 4.557285 4.631806 4.321655 5.525748 5.585544 38 H 3.997467 2.872352 4.913079 5.045464 4.186712 39 H 3.350802 1.082976 6.587386 3.865986 2.145374 40 H 2.151581 3.865431 8.647433 1.082440 3.409956 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413506 4.633165 7.090609 4.060020 5.146640 43 H 7.572866 8.317721 2.212360 8.918029 9.575066 44 H 5.568950 4.711321 8.037553 6.063950 5.265385 45 H 9.262044 9.535397 2.740325 10.627929 10.875487 46 H 7.296804 6.558424 2.673269 8.561104 7.928189 47 H 11.252778 11.158087 4.654791 12.618399 12.535913 48 H 9.717872 8.765476 4.630822 10.952267 10.099630 21 22 23 24 25 21 C 0.000000 22 C 6.887893 0.000000 23 C 4.793404 8.844298 0.000000 24 C 7.843024 2.537891 9.783417 0.000000 25 C 2.091291 7.716077 5.337631 8.015729 0.000000 26 C 8.968711 3.031559 11.090655 1.400533 9.218980 27 C 7.911912 3.763489 9.721617 1.400282 7.722807 28 C 9.999170 4.411651 12.189203 2.421701 10.037988 29 C 9.059701 4.946478 10.951966 2.422021 8.678060 30 C 10.041103 5.207926 12.127715 2.794161 9.793660 31 C 11.273102 6.619130 13.399411 4.229344 10.874245 32 H 4.832727 4.221098 4.846606 5.693979 5.970466 33 H 3.238950 3.841591 6.110543 4.617488 3.884537 34 H 2.644528 4.519305 5.146415 5.957417 4.136242 35 H 6.343425 4.880629 5.735263 4.918606 6.513552 36 H 6.019877 5.791767 4.337511 6.413353 6.495725 37 H 6.910556 4.656999 5.955658 5.393437 7.551914 38 H 3.704646 5.656248 5.087358 5.588735 3.184472 39 H 4.595817 7.261605 3.369154 7.389781 4.182817 40 H 4.722239 8.516215 2.161390 9.973718 6.026534 41 H 5.584024 9.420637 2.144255 9.811977 5.308930 42 H 1.080325 6.935667 4.875502 8.213676 3.150650 43 H 7.626918 1.079885 9.814551 2.942673 8.520666 44 H 3.135550 8.553152 5.900959 8.605779 1.080411 45 H 9.184391 2.744553 11.344310 2.162202 9.659429 46 H 7.222117 4.025522 8.807344 2.146585 6.913859 47 H 10.899314 5.074798 13.184721 3.404352 11.000537 48 H 9.327073 5.884772 11.093220 3.404991 8.707495 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803830 6.149356 8.073741 7.527824 8.391052 33 H 5.757610 4.828405 6.832264 6.067005 6.965601 34 H 7.023578 6.362684 8.230852 7.672776 8.517513 35 H 6.212409 4.762331 7.163780 5.942899 7.048848 36 H 7.669824 6.423096 8.738897 7.661780 8.736559 37 H 6.492478 5.654670 7.606928 6.901297 7.786397 38 H 6.948217 5.177879 7.789901 6.254235 7.489505 39 H 8.782820 6.971200 9.663827 8.044070 9.336597 40 H 11.151027 10.207419 12.381742 11.535244 12.558781 41 H 11.193721 9.449253 12.122585 10.524513 11.819416 42 H 9.271030 8.448571 10.383675 9.653973 10.558304 43 H 2.929453 4.299335 4.257881 5.300033 5.282874 44 H 9.812785 8.162315 10.524512 8.998465 10.153313 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279990 3.311357 0.000000 34 H 9.881819 2.593472 1.778241 0.000000 35 H 8.298193 3.058454 4.283880 4.731157 0.000000 36 H 10.024261 2.492569 4.743950 4.530547 1.775879 37 H 9.105293 2.474349 4.898131 4.856640 1.774418 38 H 8.656521 4.034875 2.572720 3.479119 3.481585 39 H 10.487003 4.307085 4.508510 4.617224 3.520235 40 H 13.918211 4.511742 6.141409 4.678046 6.461710 41 H 12.964769 5.797382 6.571421 6.157459 5.546189 42 H 11.838541 4.756455 3.632039 2.540598 6.742321 43 H 6.622786 5.156422 4.671943 5.293549 5.938731 44 H 11.138726 6.907506 4.774809 5.187908 7.120407 45 H 4.583627 6.828192 6.012234 7.076443 6.644666 46 H 4.597344 5.589876 4.283430 5.827720 3.960788 47 H 2.675814 8.947571 7.746811 9.088859 8.163847 48 H 2.675812 8.060002 6.517777 8.175841 6.188216 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980132 4.815740 0.000000 39 H 3.152714 4.691594 2.393521 0.000000 40 H 4.970390 6.179277 6.022941 4.948349 0.000000 41 H 4.520328 6.286950 4.733648 2.493933 4.298068 42 H 6.245933 7.042928 4.522029 5.253947 4.318934 43 H 6.830343 5.623607 6.644735 8.319432 9.355971 44 H 7.183454 8.308050 3.708315 4.557403 6.825471 45 H 7.949712 6.655127 7.500140 9.294535 11.201785 46 H 5.631648 5.100267 4.219326 5.944349 9.440615 47 H 9.706810 8.492869 8.836159 10.724662 13.291494 48 H 7.932216 7.349025 6.309650 8.009335 11.864015 41 42 43 44 45 41 H 0.000000 42 H 6.041771 0.000000 43 H 10.463841 7.606730 0.000000 44 H 5.539514 4.166574 9.360726 0.000000 45 H 11.637234 9.364812 2.295252 10.334963 0.000000 46 H 8.426128 7.828029 4.765980 7.323287 4.294927 47 H 13.175601 11.237217 4.714645 11.497318 2.454825 48 H 10.460079 10.014915 6.315964 8.904690 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238662203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817495059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3354 2480. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3363 453. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 -0.000003422 -0.000002308 2 9 0.000000360 -0.000002256 -0.000000392 3 9 -0.000000302 0.000001999 0.000000486 4 8 -0.000000278 0.000001499 0.000000616 5 7 0.000000204 -0.000001000 0.000003284 6 7 0.000000085 -0.000000454 -0.000001617 7 7 -0.000000088 0.000000607 0.000004222 8 7 0.000000245 -0.000000792 0.000005602 9 7 -0.000000419 0.000001875 -0.000000551 10 6 0.000000041 0.000000200 0.000000150 11 6 0.000000008 -0.000000441 -0.000001788 12 6 0.000000359 -0.000001257 0.000001599 13 6 -0.000000086 0.000000667 0.000000118 14 6 -0.000000243 0.000001158 -0.000003087 15 6 0.000000139 -0.000001255 -0.000001842 16 6 0.000000033 -0.000000557 0.000000008 17 6 -0.000000334 0.000002382 0.000000678 18 6 0.000000155 -0.000001492 -0.000001834 19 6 0.000000121 -0.000000167 0.000000078 20 6 -0.000000514 0.000002862 0.000000691 21 6 0.000000419 -0.000001570 0.000004152 22 6 0.000000556 -0.000003246 -0.000002116 23 6 -0.000000324 0.000001584 0.000000336 24 6 0.000000144 -0.000000758 -0.000001513 25 6 -0.000000022 0.000000734 0.000005655 26 6 0.000000261 -0.000001814 -0.000002049 27 6 -0.000000188 0.000000942 -0.000000805 28 6 0.000000123 -0.000001103 -0.000001639 29 6 -0.000000390 0.000001569 -0.000000627 30 6 -0.000000229 0.000000591 -0.000001022 31 6 -0.000000000 0.000001444 -0.000000868 32 1 0.000000183 -0.000001396 -0.000002202 33 1 0.000000298 -0.000001474 0.000001684 34 1 0.000000443 -0.000002572 0.000001038 35 1 -0.000000420 0.000002170 -0.000002714 36 1 -0.000000363 0.000001759 -0.000003054 37 1 -0.000000230 0.000000693 -0.000004442 38 1 -0.000000375 0.000001808 0.000001834 39 1 -0.000000535 0.000003426 0.000000797 40 1 0.000000182 -0.000001179 -0.000000204 41 1 -0.000000715 0.000004224 0.000000937 42 1 0.000000550 -0.000002902 0.000003708 43 1 0.000000716 -0.000004373 -0.000002337 44 1 -0.000000110 0.000001651 0.000006603 45 1 0.000000475 -0.000003059 -0.000002618 46 1 -0.000000287 0.000001612 -0.000000465 47 1 0.000000296 -0.000001809 -0.000002150 48 1 -0.000000484 0.000002890 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006603 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000074 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -2.14D-11 DEPred=-1.69D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-8.81840686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987533D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 -0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84317 -0.00000 0.00000 0.00000 0.00000 -2.84317 D6 -0.75742 -0.00000 0.00000 0.00000 0.00000 -0.75741 D7 1.35577 -0.00000 0.00000 0.00000 0.00000 1.35577 D8 3.03743 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00001 -0.00001 -1.02796 D11 1.05840 -0.00000 0.00000 -0.00001 -0.00001 1.05839 D12 3.12153 -0.00000 0.00000 -0.00001 -0.00001 3.12152 D13 1.97336 -0.00000 0.00000 -0.00001 -0.00001 1.97335 D14 -2.22347 0.00000 0.00000 -0.00000 -0.00000 -2.22347 D15 -0.16035 -0.00000 0.00000 -0.00001 -0.00001 -0.16035 D16 -0.01600 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13214 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11912 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 0.00000 0.00000 -0.00000 -0.00000 1.25049 D32 -2.98703 0.00000 0.00000 -0.00000 -0.00000 -2.98704 D33 -2.99200 -0.00000 0.00000 -0.00001 -0.00001 -2.99201 D34 -0.82031 -0.00000 0.00000 -0.00001 -0.00001 -0.82032 D35 1.22534 -0.00000 0.00000 -0.00001 -0.00001 1.22534 D36 1.17484 -0.00000 0.00000 -0.00001 -0.00001 1.17483 D37 -2.93666 -0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89101 -0.00000 0.00000 -0.00001 -0.00001 -0.89101 D39 1.23014 0.00000 0.00000 -0.00000 -0.00000 1.23014 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85401 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99825 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20079 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90641 D45 -0.88804 0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97219 D47 1.20380 -0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06358 -0.00000 0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99929 -0.00000 0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96994 0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16520 0.00000 0.00000 -0.00000 -0.00000 2.16520 D54 1.11855 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98383 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07151 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10826 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02058 0.00000 0.00000 0.00000 0.00000 1.02058 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05665 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03103 -0.00000 0.00000 0.00000 0.00000 -1.03103 D63 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.92999 D64 -1.22227 -0.00000 0.00000 -0.00001 -0.00001 -1.22228 D65 -2.17095 -0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95996 -0.00000 0.00000 -0.00001 -0.00001 0.95995 D67 -0.10475 -0.00000 0.00000 -0.00001 -0.00001 -0.10476 D68 3.02617 -0.00000 0.00000 -0.00001 -0.00001 3.02616 D69 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92631 -0.00000 0.00000 -0.00003 -0.00003 -2.92634 D90 0.21691 -0.00000 0.00000 -0.00003 -0.00003 0.21688 D91 0.22995 -0.00000 0.00000 -0.00004 -0.00004 0.22991 D92 -2.91002 -0.00000 0.00000 -0.00004 -0.00004 -2.91005 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00620 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.738914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763219 -1.701244 2.596207 2 9 0 -3.549697 -0.999992 1.766478 3 9 0 -6.991840 -0.956910 -1.399059 4 8 0 -0.814829 0.236547 -1.265587 5 7 0 -2.119262 2.019138 0.700717 6 7 0 1.555790 -1.052658 0.249860 7 7 0 -1.848956 2.725794 -0.421530 8 7 0 -3.658849 3.572144 0.623485 9 7 0 8.633210 0.990181 -1.670542 10 6 0 -1.514163 -0.222343 -0.134545 11 6 0 -0.878706 -1.580817 0.288857 12 6 0 -1.367258 0.817530 1.004084 13 6 0 -2.998764 -0.433024 -0.467693 14 6 0 -0.818955 -2.561836 -0.886510 15 6 0 0.489519 -1.408349 0.897834 16 6 0 -3.943045 -0.806183 0.487306 17 6 0 -3.470906 -0.247413 -1.767012 18 6 0 2.659051 -0.984237 1.074823 19 6 0 -5.286132 -0.988516 0.208099 20 6 0 -4.810057 -0.419730 -2.100295 21 6 0 -3.203890 2.529747 1.300513 22 6 0 2.417621 -1.300328 2.383227 23 6 0 -5.695380 -0.787379 -1.100703 24 6 0 3.954105 -0.573979 0.498412 25 6 0 -2.799300 3.644609 -0.421951 26 6 0 5.152287 -0.726549 1.207338 27 6 0 3.990555 -0.017065 -0.785841 28 6 0 6.357725 -0.323886 0.655569 29 6 0 5.190594 0.387100 -1.349184 30 6 0 6.379798 0.236059 -0.627285 31 6 0 7.626002 0.652837 -1.204367 32 1 0 -1.530178 -1.997605 1.061725 33 1 0 -0.313117 1.081633 1.107641 34 1 0 -1.735320 0.429378 1.952651 35 1 0 -0.160356 -2.178860 -1.666804 36 1 0 -1.815118 -2.714646 -1.308415 37 1 0 -0.436381 -3.527042 -0.546637 38 1 0 -1.012747 1.183346 -1.366038 39 1 0 -2.758107 0.033481 -2.532423 40 1 0 -5.983033 -1.275053 0.985211 41 1 0 -5.163951 -0.273209 -3.113423 42 1 0 -3.613276 2.120617 2.212718 43 1 0 3.102540 -1.307152 3.218087 44 1 0 -2.866895 4.390588 -1.200562 45 1 0 5.152791 -1.174129 2.194906 46 1 0 3.064279 0.097072 -1.336179 47 1 0 7.280723 -0.446808 1.210493 48 1 0 5.210259 0.819958 -2.342887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447634 0.000000 3 F 8.755406 4.676627 0.000000 4 O 4.599861 4.266374 6.292664 0.000000 5 N 5.073738 3.506728 6.083415 2.957284 0.000000 6 N 2.560113 5.326246 8.705750 3.094909 4.810947 7 N 5.960609 4.643424 6.400558 2.824571 1.353465 8 N 7.159255 4.714104 5.975939 4.773180 2.188177 9 N 9.348030 12.813942 15.748240 9.486695 11.058810 10 C 3.851055 2.891717 5.669526 1.406735 2.467396 11 C 2.834481 3.107236 6.372498 2.392319 3.829920 12 C 3.663060 2.940692 6.368647 2.407099 1.449622 13 C 5.014816 2.369916 4.133590 2.419613 2.855136 14 C 3.920868 4.115173 6.398672 2.823944 5.019503 15 C 1.745042 4.151694 7.839021 3.014530 4.311874 16 C 5.234264 1.352246 3.588348 3.734388 3.369595 17 C 6.251329 3.613605 3.610506 2.745977 3.613015 18 C 2.534342 6.247174 9.962959 4.362989 5.656191 19 C 6.542606 2.333214 2.343800 4.864677 4.395193 20 C 7.400055 4.108181 2.353821 4.133918 4.586298 21 C 5.942900 3.577117 5.813178 4.189421 1.340483 22 C 1.715558 6.006618 10.146999 5.111219 5.867964 23 C 7.497719 3.587463 1.341107 4.989528 4.889813 24 C 3.981610 7.622107 11.115789 5.148920 6.606888 25 C 7.097814 5.188896 6.301279 4.032956 2.089256 26 C 4.705625 8.724216 12.422810 6.530650 7.789152 27 C 4.968944 8.020965 11.039581 4.835927 6.609526 28 C 6.079612 9.992410 13.521580 7.446507 8.794948 29 C 6.287204 9.382114 12.256450 6.007892 7.765284 30 C 6.759438 10.288479 13.446915 7.222887 8.785043 31 C 8.190473 11.681353 14.707498 8.451312 10.023288 32 H 2.775272 2.360161 6.080153 3.304473 4.075729 33 H 3.334476 3.904187 7.419201 2.568676 2.075250 34 H 3.346104 2.317266 6.386451 3.352841 2.059632 35 H 4.387980 4.966365 6.945072 2.534462 5.202466 36 H 4.787575 3.924764 5.467752 3.116401 5.151488 37 H 3.827538 4.629170 7.092689 3.850287 5.928583 38 H 5.212897 4.584293 6.350697 0.972467 2.488855 39 H 6.458471 4.491685 4.493316 2.328613 3.847616 40 H 6.949019 2.570440 2.608381 5.836211 5.085406 41 H 8.352874 5.191095 2.597628 4.752811 5.391907 42 H 5.823006 3.152995 5.825016 4.845579 2.128032 43 H 2.452440 6.815700 11.105729 6.150782 6.683455 44 H 8.043854 6.190953 6.756502 4.633709 3.130110 45 H 4.439283 8.714767 12.667116 7.041130 8.081603 46 H 4.898211 7.387470 10.111398 3.882257 5.891722 47 H 6.780241 10.858781 14.518128 8.493286 9.731417 48 H 7.108254 9.845605 12.366863 6.148385 8.026422 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.980032 2.254789 0.000000 9 N 7.612555 10.698045 12.768077 0.000000 10 C 3.203405 2.980933 4.424072 10.334345 0.000000 11 C 2.491434 4.471346 5.864655 10.046184 1.558374 12 C 3.551150 2.430202 3.603351 10.353395 1.548998 13 C 4.652181 3.361892 4.203302 11.780287 1.536037 14 C 3.034530 5.407045 6.926094 10.127929 2.553819 15 C 1.297429 4.929536 6.487644 8.869566 2.546990 16 C 5.509475 4.205480 4.389654 12.885861 2.574302 17 C 5.475753 3.644311 4.509857 12.167603 2.548415 18 C 1.379286 6.027066 7.802574 6.864832 4.411210 19 C 6.842350 5.099678 4.860064 14.184238 3.864217 20 C 6.815265 4.634727 4.967828 13.523829 3.842661 21 C 6.049136 2.199935 1.323611 12.300991 3.533917 22 C 2.314163 6.502307 7.985058 7.766146 4.791676 23 C 7.380641 5.253441 5.111333 14.449668 4.328429 24 C 2.458216 6.738718 8.669662 5.389339 5.515999 25 C 6.440687 1.321883 1.355364 11.802849 4.085033 26 C 3.736028 7.974289 9.821190 4.831788 6.818830 27 C 2.841339 6.461879 8.566329 4.832337 5.546913 28 C 4.873837 8.821015 10.747643 3.509330 7.912094 29 C 4.223937 7.475647 9.609816 3.509784 6.841092 30 C 5.069638 8.599622 10.652151 2.595178 7.922598 31 C 6.470777 9.730612 11.798782 1.159995 9.244084 32 H 3.327950 4.961065 5.978745 10.940137 2.140765 33 H 2.963748 2.720373 4.198925 9.368214 2.164692 34 H 3.990907 3.305022 3.917093 10.997656 2.197735 35 H 2.808396 5.334576 7.110479 9.347172 2.829941 36 H 4.068593 5.512359 6.830469 11.091638 2.771303 37 H 3.275016 6.411628 7.883649 10.194407 3.500353 38 H 3.769380 1.992608 4.082451 9.652695 1.934930 39 H 5.246952 3.539912 4.826305 11.463865 2.713422 40 H 7.577866 5.922524 5.387763 15.027270 4.725764 41 H 7.554742 5.218190 5.569251 13.929814 4.711396 42 H 6.375087 3.227744 2.152828 12.897054 3.924969 43 H 3.356721 7.350427 8.732460 7.730766 5.807831 44 H 7.161898 2.101101 2.150392 12.001502 4.923962 45 H 4.091012 8.430872 10.131212 5.633759 7.126045 46 H 2.472435 5.646826 7.817727 5.649994 4.744268 47 H 5.836499 9.802037 11.669223 3.492065 8.899974 48 H 4.856353 7.560181 9.748588 3.492508 7.154091 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075518 0.000000 15 C 1.507526 2.900594 3.870922 2.495299 0.000000 16 C 3.166956 3.088395 1.393893 3.837919 4.492077 17 C 3.567081 3.638462 1.394848 3.628317 4.912651 18 C 3.672788 4.411636 5.890166 4.293271 2.217672 19 C 4.447780 4.387820 2.448943 4.860985 5.831821 20 C 4.744649 4.798004 2.438514 4.689433 6.168602 21 C 4.829769 2.528394 3.456391 6.032843 5.414058 22 C 3.915460 4.551117 6.182004 4.770535 2.436317 23 C 5.075507 5.073312 2.792492 5.193659 6.529374 24 C 4.941022 5.523487 7.021083 5.352727 3.585955 25 C 5.612398 3.475154 4.082765 6.531274 6.171754 26 C 6.160054 6.702982 8.326555 6.588491 4.722505 27 C 5.225897 5.710214 7.008909 5.442185 4.126462 28 C 7.353930 7.816627 9.424304 7.674058 5.972487 29 C 6.587281 6.980585 8.277391 6.710065 5.511155 30 C 7.538318 7.938284 9.403752 7.727707 6.302813 31 C 8.919024 9.261917 10.705486 9.041707 7.719918 32 H 1.093368 2.820434 2.635104 2.149375 2.110275 33 H 2.842347 1.091645 3.462450 4.184181 2.624548 34 H 2.746431 1.088995 2.863230 4.224680 3.072424 35 H 2.167554 4.191492 3.541520 1.090542 2.755610 36 H 2.171109 4.245527 2.704373 1.092563 3.447505 37 H 2.163676 4.706014 4.018082 1.092474 2.726288 38 H 3.224476 2.424248 2.713658 3.780726 3.754837 39 H 3.754694 3.880216 2.130412 3.633870 4.938887 40 H 5.160674 5.068001 3.424296 5.641529 6.474514 41 H 5.625716 5.706002 3.422494 5.392211 7.024275 42 H 4.987959 2.864163 3.752774 6.272066 5.569151 43 H 4.950313 5.421732 7.181572 5.813783 3.495954 44 H 6.467530 4.458264 4.880749 7.254576 7.021142 45 H 6.338562 6.920679 8.607352 6.861677 4.845964 46 H 4.582923 5.063044 6.147825 4.727737 3.726459 47 H 8.289250 8.742353 10.415581 8.629922 6.866059 48 H 7.054452 7.380105 8.513188 7.064630 6.144348 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630577 6.796713 0.000000 19 C 1.383866 2.783046 7.992319 0.000000 20 C 2.756217 1.390718 8.135577 2.424634 0.000000 21 C 3.512277 4.146519 6.839086 4.231699 4.779611 22 C 6.655581 7.280650 1.367525 8.011006 8.550833 23 C 2.364911 2.384075 8.635287 1.385967 1.384972 24 C 7.900571 7.769787 1.475712 9.254086 9.142626 25 C 4.684491 4.172299 7.311644 5.295956 4.835167 26 C 9.124136 9.134320 2.510018 10.489409 10.501566 27 C 8.073761 7.529220 2.484028 9.380221 8.907339 28 C 10.313428 10.123080 3.780480 11.671392 11.503188 29 C 9.392549 8.694755 3.763652 10.680788 10.061220 30 C 10.435021 9.928197 4.269690 11.759735 11.305427 31 C 11.782756 11.147573 5.704850 13.092452 12.514338 32 H 2.751612 3.851149 4.310073 3.981724 4.821376 33 H 4.138241 4.472317 3.619762 5.461279 5.724283 34 H 2.923679 4.160071 4.698871 4.202636 5.157651 35 H 4.564336 3.834093 4.110073 5.586211 4.990207 36 H 3.375636 3.006525 5.356522 4.162605 3.855305 37 H 4.557280 4.631806 4.321654 5.525742 5.585542 38 H 3.997469 2.872351 4.913076 5.045465 4.186711 39 H 3.350802 1.082976 6.587380 3.865986 2.145375 40 H 2.151581 3.865431 8.647440 1.082440 3.409956 41 H 3.839260 2.163305 8.902041 3.399868 1.083115 42 H 3.413497 4.633151 7.090628 4.060007 5.146624 43 H 7.572873 8.317719 2.212361 8.918036 9.575066 44 H 5.568970 4.711342 8.037548 6.063975 5.265411 45 H 9.262047 9.535394 2.740326 10.627933 10.875487 46 H 7.296818 6.558424 2.673269 8.561113 7.928185 47 H 11.252782 11.158083 4.654792 12.618403 12.535909 48 H 9.717886 8.765475 4.630823 10.952276 10.099624 21 22 23 24 25 21 C 0.000000 22 C 6.887897 0.000000 23 C 4.793400 8.844301 0.000000 24 C 7.843047 2.537892 9.783418 0.000000 25 C 2.091290 7.716067 5.337650 8.015737 0.000000 26 C 8.968715 3.031557 11.090656 1.400534 9.218967 27 C 7.911963 3.763493 9.721618 1.400282 7.722849 28 C 9.999183 4.411651 12.189203 2.421701 10.037984 29 C 9.059757 4.946482 10.951966 2.422021 8.678106 30 C 10.041140 5.207928 12.127715 2.794162 9.793682 31 C 11.273144 6.619133 13.399410 4.229345 10.874272 32 H 4.832726 4.221099 4.846612 5.693979 5.970473 33 H 3.238951 3.841586 6.110544 4.617510 3.884534 34 H 2.644528 4.519314 5.146411 5.957441 4.136242 35 H 6.343425 4.880628 5.735257 4.918597 6.513560 36 H 6.019872 5.791769 4.337503 6.413347 6.495734 37 H 6.910554 4.657004 5.955653 5.393429 7.551921 38 H 3.704646 5.656240 5.087358 5.588738 3.184476 39 H 4.595809 7.261599 3.369155 7.389774 4.182826 40 H 4.722240 8.516224 2.161390 9.973725 6.026553 41 H 5.584016 9.420635 2.144255 9.811971 5.308946 42 H 1.080325 6.935679 4.875486 8.213705 3.150649 43 H 7.626922 1.079885 9.814556 2.942676 8.520653 44 H 3.135550 8.553138 5.900986 8.605781 1.080411 45 H 9.184376 2.744548 11.344312 2.162202 9.659396 46 H 7.222188 4.025528 8.807345 2.146585 6.913927 47 H 10.899316 5.074797 13.184721 3.404353 11.000519 48 H 9.327146 5.884776 11.093219 3.404991 8.707565 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803832 6.149352 8.073743 7.527820 8.391051 33 H 5.757613 4.828458 6.832276 6.067058 6.965635 34 H 7.023589 6.362727 8.230870 7.672821 8.517546 35 H 6.212413 4.762301 7.163779 5.942869 7.048833 36 H 7.669829 6.423073 8.738898 7.661755 8.736546 37 H 6.492489 5.654637 7.606931 6.901263 7.786381 38 H 6.948209 5.177899 7.789898 6.254257 7.489515 39 H 8.782813 6.971193 9.663819 8.044063 9.336589 40 H 11.151034 10.207429 12.381749 11.535254 12.558789 41 H 11.193716 9.449245 12.122578 10.524502 11.819407 42 H 9.271043 8.448626 10.383698 9.654033 10.558348 43 H 2.929450 4.299342 4.257881 5.300040 5.282879 44 H 9.812765 8.162353 10.524500 8.998507 10.153329 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280028 3.311352 0.000000 34 H 9.881855 2.593468 1.778241 0.000000 35 H 8.298176 3.058453 4.283887 4.731159 0.000000 36 H 10.024246 2.492570 4.743951 4.530542 1.775879 37 H 9.105274 2.474348 4.898134 4.856639 1.774418 38 H 8.656533 4.034876 2.572725 3.479120 3.481589 39 H 10.486995 4.307089 4.508510 4.617219 3.520235 40 H 13.918220 4.511746 6.141409 4.678043 6.461704 41 H 12.964758 5.797388 6.571421 6.157454 5.546185 42 H 11.838590 4.756452 3.632042 2.540599 6.742317 43 H 6.622792 5.156423 4.671937 5.293558 5.938731 44 H 11.138747 6.907514 4.774805 5.187908 7.120419 45 H 4.583627 6.828198 6.012217 7.076440 6.644683 46 H 4.597344 5.589871 4.283506 5.827777 3.960738 47 H 2.675814 8.947574 7.746813 9.088869 8.163853 48 H 2.675812 8.059996 6.517845 8.175896 6.188175 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980134 4.815742 0.000000 39 H 3.152718 4.691597 2.393518 0.000000 40 H 4.970379 6.179269 6.022943 4.948349 0.000000 41 H 4.520327 6.286949 4.733646 2.493934 4.298068 42 H 6.245921 7.042922 4.522026 5.253933 4.318923 43 H 6.830345 5.623613 6.644725 8.319426 9.355982 44 H 7.183468 8.308061 3.708321 4.557419 6.825496 45 H 7.949730 6.655156 7.500125 9.294529 11.201791 46 H 5.631611 5.100215 4.219363 5.944344 9.440627 47 H 9.706817 8.492882 8.836150 10.724654 13.291500 48 H 7.932180 7.348977 6.309682 8.009328 11.864025 41 42 43 44 45 41 H 0.000000 42 H 6.041753 0.000000 43 H 10.463839 7.606744 0.000000 44 H 5.539541 4.166573 9.360708 0.000000 45 H 11.637233 9.364806 2.295240 10.334923 0.000000 46 H 8.426119 7.828100 4.765989 7.323352 4.294927 47 H 13.175595 11.237230 4.714641 11.497292 2.454824 48 H 10.460066 10.014990 6.315973 8.904758 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833765 0.0627172 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9228638221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8807471363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3448 3027. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000608 -0.000003484 -0.000002282 2 9 0.000000429 -0.000002258 -0.000000410 3 9 -0.000000241 0.000002016 0.000000524 4 8 -0.000000006 0.000001794 0.000000849 5 7 0.000000370 -0.000001169 0.000002972 6 7 0.000000138 -0.000000315 -0.000001767 7 7 -0.000000024 0.000000684 0.000004327 8 7 0.000000404 -0.000000553 0.000005830 9 7 -0.000000313 0.000001990 -0.000000541 10 6 -0.000000148 0.000000296 0.000000059 11 6 -0.000000001 -0.000000380 -0.000001857 12 6 0.000000327 -0.000001351 0.000001644 13 6 -0.000000111 0.000000698 0.000000298 14 6 -0.000000250 0.000001203 -0.000003055 15 6 0.000000144 -0.000001255 -0.000001725 16 6 -0.000000136 -0.000000630 -0.000000026 17 6 -0.000000345 0.000002356 0.000000630 18 6 0.000000121 -0.000001732 -0.000001920 19 6 0.000000265 -0.000000165 0.000000163 20 6 -0.000000621 0.000002882 0.000000714 21 6 0.000000331 -0.000001595 0.000004320 22 6 0.000000459 -0.000003139 -0.000002098 23 6 -0.000000399 0.000001616 0.000000178 24 6 0.000000131 -0.000000737 -0.000001551 25 6 -0.000000166 0.000000410 0.000005235 26 6 0.000000268 -0.000001843 -0.000001995 27 6 -0.000000161 0.000000906 -0.000000782 28 6 0.000000244 -0.000001026 -0.000001834 29 6 -0.000000325 0.000001645 -0.000000614 30 6 -0.000000171 0.000000596 -0.000000942 31 6 -0.000000311 0.000001237 -0.000000798 32 1 0.000000162 -0.000001367 -0.000002183 33 1 0.000000282 -0.000001487 0.000001601 34 1 0.000000499 -0.000002605 0.000001100 35 1 -0.000000418 0.000002173 -0.000002760 36 1 -0.000000338 0.000001747 -0.000003046 37 1 -0.000000215 0.000000714 -0.000004426 38 1 -0.000000302 0.000001697 0.000001944 39 1 -0.000000694 0.000003344 0.000000768 40 1 0.000000155 -0.000001158 -0.000000218 41 1 -0.000000694 0.000004231 0.000000936 42 1 0.000000607 -0.000002900 0.000003749 43 1 0.000000698 -0.000004342 -0.000002316 44 1 -0.000000178 0.000001617 0.000006553 45 1 0.000000478 -0.000003101 -0.000002646 46 1 -0.000000317 0.000001651 -0.000000464 47 1 0.000000271 -0.000001837 -0.000002161 48 1 -0.000000507 0.000002925 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006553 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000078 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 2.23D-11 DEPred=-1.74D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.13925437D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84317 -0.00000 0.00000 -0.00002 -0.00002 -2.84318 D6 -0.75741 -0.00000 0.00000 -0.00002 -0.00002 -0.75743 D7 1.35577 -0.00000 0.00000 -0.00002 -0.00002 1.35575 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02796 0.00000 0.00000 0.00002 0.00002 -1.02794 D11 1.05839 0.00000 0.00000 0.00002 0.00002 1.05841 D12 3.12152 0.00000 0.00000 0.00002 0.00002 3.12154 D13 1.97335 0.00000 0.00000 0.00002 0.00002 1.97338 D14 -2.22347 0.00000 0.00000 0.00002 0.00002 -2.22345 D15 -0.16035 0.00000 0.00000 0.00002 0.00002 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00001 0.00001 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 0.00001 0.00001 -0.92119 D31 1.25049 -0.00000 0.00000 0.00001 0.00001 1.25050 D32 -2.98704 -0.00000 0.00000 0.00001 0.00001 -2.98703 D33 -2.99201 0.00000 0.00000 0.00001 0.00001 -2.99200 D34 -0.82032 0.00000 0.00000 0.00001 0.00001 -0.82031 D35 1.22534 0.00000 0.00000 0.00001 0.00001 1.22535 D36 1.17483 0.00000 0.00000 0.00001 0.00001 1.17484 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93666 D38 -0.89101 0.00000 0.00000 0.00001 0.00001 -0.89100 D39 1.23014 0.00000 0.00000 0.00001 0.00001 1.23015 D40 -0.85401 0.00000 0.00000 0.00001 0.00001 -0.85400 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96120 D42 -2.99825 -0.00000 0.00000 0.00001 0.00001 -2.99824 D43 1.20079 0.00000 0.00000 0.00001 0.00001 1.20080 D44 -0.90641 -0.00000 0.00000 0.00001 0.00001 -0.90640 D45 -0.88804 -0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97219 0.00000 0.00000 0.00001 0.00001 -2.97218 D47 1.20380 -0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06358 0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96994 -0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16520 -0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02058 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03103 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.92999 D64 -1.22228 0.00000 0.00000 0.00001 0.00001 -1.22227 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17096 D66 0.95995 0.00000 0.00000 0.00001 0.00001 0.95996 D67 -0.10476 0.00000 0.00000 0.00001 0.00001 -0.10475 D68 3.02616 0.00000 0.00000 0.00001 0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92634 0.00000 0.00000 0.00004 0.00004 -2.92630 D90 0.21688 0.00000 0.00000 0.00004 0.00004 0.21692 D91 0.22991 0.00000 0.00000 0.00005 0.00005 0.22996 D92 -2.91005 0.00000 0.00000 0.00005 0.00005 -2.91000 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01140 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.019815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701253 2.596202 2 9 0 -3.549683 -0.999965 1.766487 3 9 0 -6.991849 -0.956906 -1.399026 4 8 0 -0.814828 0.236534 -1.265604 5 7 0 -2.119251 2.019138 0.700695 6 7 0 1.555789 -1.052660 0.249857 7 7 0 -1.848974 2.725774 -0.421572 8 7 0 -3.658834 3.572149 0.623478 9 7 0 8.633210 0.990208 -1.670509 10 6 0 -1.514160 -0.222346 -0.134557 11 6 0 -0.878707 -1.580820 0.288851 12 6 0 -1.367243 0.817534 1.004064 13 6 0 -2.998764 -0.433024 -0.467694 14 6 0 -0.818957 -2.561843 -0.886512 15 6 0 0.489517 -1.408354 0.897829 16 6 0 -3.943040 -0.806170 0.487315 17 6 0 -3.470914 -0.247428 -1.767012 18 6 0 2.659048 -0.984242 1.074822 19 6 0 -5.286130 -0.988500 0.208120 20 6 0 -4.810068 -0.419744 -2.100284 21 6 0 -3.203860 2.529762 1.300513 22 6 0 2.417616 -1.300335 2.383226 23 6 0 -5.695386 -0.787377 -1.100682 24 6 0 3.954103 -0.573980 0.498417 25 6 0 -2.799317 3.644590 -0.421985 26 6 0 5.152289 -0.726598 1.207326 27 6 0 3.990548 -0.017012 -0.785813 28 6 0 6.357728 -0.323928 0.655563 29 6 0 5.190588 0.387160 -1.349150 30 6 0 6.379796 0.236071 -0.627267 31 6 0 7.626001 0.652856 -1.204342 32 1 0 -1.530183 -1.997603 1.061719 33 1 0 -0.313100 1.081637 1.107605 34 1 0 -1.735293 0.429390 1.952638 35 1 0 -0.160352 -2.178873 -1.666805 36 1 0 -1.815118 -2.714650 -1.308421 37 1 0 -0.436389 -3.527050 -0.546634 38 1 0 -1.012755 1.183330 -1.366066 39 1 0 -2.758120 0.033452 -2.532432 40 1 0 -5.983027 -1.275025 0.985239 41 1 0 -5.163968 -0.273234 -3.113412 42 1 0 -3.613221 2.120649 2.212736 43 1 0 3.102534 -1.307157 3.218087 44 1 0 -2.866932 4.390553 -1.200609 45 1 0 5.152794 -1.174223 2.194873 46 1 0 3.064269 0.097160 -1.336138 47 1 0 7.280729 -0.446887 1.210472 48 1 0 5.210251 0.820060 -2.342834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599868 4.266373 6.292669 0.000000 5 N 5.073743 3.506713 6.083410 2.957284 0.000000 6 N 2.560113 5.326236 8.705751 3.094910 4.810938 7 N 5.960625 4.643399 6.400525 2.824564 1.353465 8 N 7.159254 4.714086 5.975939 4.773188 2.188177 9 N 9.348027 12.813923 15.748252 9.486696 11.058785 10 C 3.851058 2.891715 5.669527 1.406735 2.467394 11 C 2.834481 3.107236 6.372496 2.392318 3.829918 12 C 3.663064 2.940687 6.368648 2.407097 1.449622 13 C 5.014812 2.369915 4.133590 2.419616 2.855131 14 C 3.920865 4.115183 6.398679 2.823941 5.019500 15 C 1.745041 4.151684 7.839017 3.014534 4.311871 16 C 5.234254 1.352245 3.588348 3.734389 3.369585 17 C 6.251327 3.613604 3.610506 2.745983 3.613017 18 C 2.534341 6.247159 9.962956 4.362993 5.656184 19 C 6.542593 2.333214 2.343799 4.864679 4.395183 20 C 7.400050 4.108181 2.353821 4.133925 4.586298 21 C 5.942893 3.577108 5.813194 4.189430 1.340483 22 C 1.715557 6.006600 10.146990 5.111225 5.867962 23 C 7.497709 3.587464 1.341106 4.989532 4.889808 24 C 3.981609 7.622091 11.115790 5.148923 6.606876 25 C 7.097825 5.188868 6.301246 4.032956 2.089256 26 C 4.705625 8.724203 12.422810 6.530658 7.789162 27 C 4.968941 8.020943 11.039587 4.835921 6.609483 28 C 6.079612 9.992396 13.521583 7.446514 8.794952 29 C 6.287201 9.382092 12.256459 6.007886 7.765241 30 C 6.759435 10.288460 13.446922 7.222887 8.785023 31 C 8.190470 11.681334 14.707508 8.451313 10.023265 32 H 2.775272 2.360161 6.080141 3.304471 4.075727 33 H 3.334494 3.904185 7.419201 2.568668 2.075251 34 H 3.346095 2.317265 6.386458 3.352839 2.059633 35 H 4.387975 4.966375 6.945089 2.534461 5.202465 36 H 4.787573 3.924783 5.467762 3.116392 5.151485 37 H 3.827532 4.629177 7.092691 3.850285 5.928580 38 H 5.212913 4.584286 6.350691 0.972467 2.488857 39 H 6.458474 4.491685 4.493315 2.328622 3.847624 40 H 6.949004 2.570442 2.608379 5.836213 5.085395 41 H 8.352869 5.191095 2.597629 4.752818 5.391909 42 H 5.822986 3.153000 5.825058 4.845590 2.128032 43 H 2.452441 6.815680 11.105718 6.150788 6.683453 44 H 8.043869 6.190920 6.756451 4.633706 3.130110 45 H 4.439283 8.714757 12.667111 7.041141 8.081632 46 H 4.898207 7.387444 10.111406 3.882241 5.891652 47 H 6.780241 10.858769 14.518130 8.493296 9.731433 48 H 7.108251 9.845581 12.366876 6.148375 8.026360 6 7 8 9 10 6 N 0.000000 7 N 5.130282 0.000000 8 N 6.980025 2.254789 0.000000 9 N 7.612556 10.698047 12.768052 0.000000 10 C 3.203402 2.980921 4.424075 10.334339 0.000000 11 C 2.491434 4.471339 5.864655 10.046186 1.558373 12 C 3.551136 2.430202 3.603351 10.353367 1.548998 13 C 4.652180 3.361867 4.203303 11.780287 1.536038 14 C 3.034532 5.407033 6.926098 10.127940 2.553819 15 C 1.297429 4.929541 6.487641 8.869566 2.546990 16 C 5.509470 4.205451 4.389645 12.885855 2.574302 17 C 5.475756 3.644288 4.509870 12.167616 2.548416 18 C 1.379286 6.027079 7.802567 6.864831 4.411208 19 C 6.842346 5.099646 4.860055 14.184236 3.864217 20 C 6.815268 4.634699 4.967839 13.523846 3.842663 21 C 6.049123 2.199935 1.323611 12.300952 3.533923 22 C 2.314163 6.502325 7.985052 7.766142 4.791676 23 C 7.380641 5.253409 5.111334 14.449677 4.328430 24 C 2.458217 6.738728 8.669651 5.389338 5.515996 25 C 6.440689 1.321883 1.355364 11.802848 4.085026 26 C 3.736025 7.974325 9.821202 4.831787 6.818832 27 C 2.841344 6.461855 8.566285 4.832338 5.546901 28 C 4.873835 8.821046 10.747649 3.509328 7.912094 29 C 4.223940 7.475623 9.609770 3.509784 6.841081 30 C 5.069638 8.599627 10.652130 2.595178 7.922592 31 C 6.470778 9.730615 11.798759 1.159995 9.244078 32 H 3.327951 4.961055 5.978741 10.940139 2.140764 33 H 2.963732 2.720381 4.198924 9.368178 2.164691 34 H 3.990884 3.305023 3.917092 10.997617 2.197736 35 H 2.808396 5.334568 7.110487 9.347183 2.829943 36 H 4.068593 5.512338 6.830473 11.091647 2.771301 37 H 3.275023 6.411618 7.883650 10.194427 3.500352 38 H 3.769387 1.992602 4.082460 9.652700 1.934929 39 H 5.246959 3.539898 4.826327 11.463887 2.713424 40 H 7.577861 5.922492 5.387748 15.027264 4.725764 41 H 7.554748 5.218165 5.569268 13.929838 4.711397 42 H 6.375065 3.227743 2.152829 12.896999 3.924980 43 H 3.356721 7.350448 8.732452 7.730759 5.807831 44 H 7.161905 2.101101 2.150393 12.001518 4.923951 45 H 4.091004 8.430926 10.131245 5.633759 7.126051 46 H 2.472444 5.646768 7.817657 5.649995 4.744249 47 H 5.836496 9.802082 11.669244 3.492063 8.899978 48 H 4.856359 7.560136 9.748522 3.492509 7.154076 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532140 3.910893 3.075523 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166956 3.088393 1.393893 3.837928 4.492072 17 C 3.567078 3.638467 1.394848 3.628316 4.912651 18 C 3.672787 4.411624 5.890164 4.293271 2.217671 19 C 4.447779 4.387819 2.448943 4.860994 5.831815 20 C 4.744646 4.798008 2.438515 4.689436 6.168601 21 C 4.829771 2.528393 3.456403 6.032851 5.414051 22 C 3.915460 4.551111 6.182001 4.770534 2.436316 23 C 5.075505 5.073314 2.792492 5.193666 6.529371 24 C 4.941022 5.523469 7.021082 5.352731 3.585955 25 C 5.612392 3.475154 4.082745 6.531265 6.171756 26 C 6.160049 6.702981 8.326556 6.588479 4.722502 27 C 5.225902 5.710171 7.008905 5.442209 4.126464 28 C 7.353927 7.816621 9.424306 7.674051 5.972485 29 C 6.587286 6.980543 8.277388 6.710088 5.511157 30 C 7.538318 7.938259 9.403751 7.727715 6.302813 31 C 8.919025 9.261890 10.705486 9.041716 7.719918 32 H 1.093368 2.820437 2.635097 2.149376 2.110275 33 H 2.842350 1.091645 3.462449 4.184178 2.624549 34 H 2.746429 1.088995 2.863236 4.224680 3.072410 35 H 2.167554 4.191489 3.541530 1.090542 2.755609 36 H 2.171109 4.245527 2.704377 1.092563 3.447505 37 H 2.163675 4.706013 4.018083 1.092474 2.726288 38 H 3.224477 2.424250 2.713652 3.780722 3.754846 39 H 3.754691 3.880223 2.130412 3.633864 4.938891 40 H 5.160674 5.068000 3.424297 5.641541 6.474507 41 H 5.625712 5.706006 3.422495 5.392211 7.024276 42 H 4.987963 2.864161 3.752800 6.272080 5.569138 43 H 4.950313 5.421726 7.181568 5.813782 3.495954 44 H 6.467521 4.458264 4.880721 7.254562 7.021148 45 H 6.338553 6.920694 8.607354 6.861650 4.845957 46 H 4.582932 5.062981 6.147817 4.727780 3.726464 47 H 8.289245 8.742356 10.415585 8.629907 6.866056 48 H 7.054460 7.380051 8.513184 7.064665 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796717 0.000000 19 C 1.383865 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146542 6.839069 4.231706 4.779635 22 C 6.655571 7.280651 1.367525 8.010994 8.550832 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900564 7.769793 1.475712 9.254080 9.142633 25 C 4.684463 4.172283 7.311653 5.295923 4.835144 26 C 9.124131 9.134327 2.510018 10.489404 10.501572 27 C 8.073751 7.529228 2.484027 9.380216 8.907350 28 C 10.313423 10.123089 3.780480 11.671387 11.503197 29 C 9.392540 8.694765 3.763652 10.680784 10.061234 30 C 10.435014 9.928207 4.269688 11.759731 11.305439 31 C 11.782749 11.147585 5.704849 13.092449 12.514352 32 H 2.751606 3.851139 4.310073 3.981715 4.821364 33 H 4.138241 4.472318 3.619752 5.461279 5.724284 34 H 2.923683 4.160079 4.698846 4.202641 5.157659 35 H 4.564349 3.834103 4.110070 5.586227 4.990221 36 H 3.375651 3.006518 5.356521 4.162621 3.855304 37 H 4.557285 4.631802 4.321657 5.525746 5.585540 38 H 3.997462 2.872347 4.913089 5.045458 4.186707 39 H 3.350802 1.082976 6.587389 3.865986 2.145374 40 H 2.151581 3.865431 8.647430 1.082440 3.409955 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413521 4.633189 7.090597 4.060039 5.146668 43 H 7.572861 8.317720 2.212360 8.918022 9.575064 44 H 5.568934 4.711314 8.037566 6.063930 5.265373 45 H 9.262042 9.535399 2.740324 10.627926 10.875489 46 H 7.296805 6.558431 2.673268 8.561107 7.928196 47 H 11.252779 11.158093 4.654792 12.618399 12.535918 48 H 9.717876 8.765485 4.630822 10.952272 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887881 0.000000 23 C 4.793417 8.844294 0.000000 24 C 7.843023 2.537890 9.783419 0.000000 25 C 2.091290 7.716079 5.337619 8.015744 0.000000 26 C 8.968712 3.031559 11.090656 1.400534 9.219001 27 C 7.911911 3.763488 9.721622 1.400282 7.722821 28 C 9.999174 4.411652 12.189206 2.421701 10.038014 29 C 9.059703 4.946477 10.951973 2.422021 8.678080 30 C 10.041107 5.207925 12.127720 2.794161 9.793685 31 C 11.273108 6.619129 13.399417 4.229344 10.874273 32 H 4.832727 4.221099 4.846601 5.693980 5.970462 33 H 3.238946 3.841590 6.110544 4.617489 3.884539 34 H 2.644526 4.519293 5.146418 5.957411 4.136242 35 H 6.343435 4.880625 5.735273 4.918598 6.513558 36 H 6.019884 5.791768 4.337513 6.413349 6.495718 37 H 6.910559 4.657004 5.955655 5.393438 7.551913 38 H 3.704655 5.656256 5.087352 5.588749 3.184477 39 H 4.595837 7.261606 3.369154 7.389788 4.182822 40 H 4.722242 8.516209 2.161390 9.973716 6.026516 41 H 5.584044 9.420636 2.144255 9.811982 5.308927 42 H 1.080325 6.935647 4.875527 8.213666 3.150650 43 H 7.626903 1.079885 9.814547 2.942673 8.520667 44 H 3.135550 8.553159 5.900940 8.605800 1.080411 45 H 9.184392 2.744555 11.344309 2.162202 9.659450 46 H 7.222113 4.025521 8.807349 2.146585 6.913868 47 H 10.899319 5.074800 13.184723 3.404352 11.000565 48 H 9.327075 5.884771 11.093228 3.404991 8.707515 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149357 8.073741 7.527824 8.391051 33 H 5.757616 4.828401 6.832270 6.067003 6.965604 34 H 7.023574 6.362677 8.230850 7.672771 8.517509 35 H 6.212398 4.762328 7.163769 5.942894 7.048839 36 H 7.669817 6.423094 8.738890 7.661775 8.736552 37 H 6.492475 5.654675 7.606924 6.901300 7.786396 38 H 6.948233 5.177891 7.789919 6.254249 7.489522 39 H 8.782827 6.971209 9.663836 8.044080 9.336607 40 H 11.151025 10.207421 12.381741 11.535246 12.558782 41 H 11.193725 9.449261 12.122592 10.524523 11.819425 42 H 9.271022 8.448562 10.383669 9.653967 10.558298 43 H 2.929455 4.299333 4.257882 5.300031 5.282873 44 H 9.812813 8.162336 10.524546 8.998492 10.153346 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279993 3.311362 0.000000 34 H 9.881817 2.593472 1.778241 0.000000 35 H 8.298184 3.058453 4.283879 4.731156 0.000000 36 H 10.024254 2.492571 4.743948 4.530548 1.775879 37 H 9.105292 2.474347 4.898133 4.856637 1.774418 38 H 8.656539 4.034874 2.572724 3.479122 3.481587 39 H 10.487014 4.307080 4.508513 4.617228 3.520241 40 H 13.918213 4.511739 6.141409 4.678048 6.461720 41 H 12.964780 5.797375 6.571422 6.157463 5.546198 42 H 11.838537 4.756458 3.632032 2.540595 6.742332 43 H 6.622785 5.156423 4.671941 5.293537 5.938727 44 H 11.138763 6.907500 4.774812 5.187908 7.120413 45 H 4.583627 6.828190 6.012243 7.076440 6.644652 46 H 4.597344 5.589878 4.283421 5.827711 3.960789 47 H 2.675813 8.947570 7.746820 9.088858 8.163834 48 H 2.675813 8.060003 6.517773 8.175836 6.188214 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980121 4.815740 0.000000 39 H 3.152701 4.691589 2.393518 0.000000 40 H 4.970399 6.179276 6.022936 4.948348 0.000000 41 H 4.520321 6.286945 4.733642 2.493933 4.298068 42 H 6.245946 7.042932 4.522037 5.253971 4.318950 43 H 6.830345 5.623613 6.644742 8.319433 9.355964 44 H 7.183443 8.308048 3.708318 4.557403 6.825449 45 H 7.949704 6.655120 7.500157 9.294540 11.201781 46 H 5.631648 5.100277 4.219335 5.944358 9.440617 47 H 9.706802 8.492864 8.836178 10.724670 13.291492 48 H 7.932212 7.349030 6.309663 8.009347 11.864018 41 42 43 44 45 41 H 0.000000 42 H 6.041800 0.000000 43 H 10.463839 7.606704 0.000000 44 H 5.539504 4.166574 9.360732 0.000000 45 H 11.637236 9.364803 2.295257 10.334991 0.000000 46 H 8.426137 7.828019 4.765977 7.323301 4.294927 47 H 13.175607 11.237212 4.714647 11.497355 2.454826 48 H 10.460091 10.014910 6.315961 8.904717 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238821998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817654879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2509 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 595. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000499 -0.000003428 -0.000002295 2 9 0.000000342 -0.000002280 -0.000000252 3 9 -0.000000389 0.000002021 0.000000442 4 8 -0.000000523 0.000001406 0.000000478 5 7 0.000000156 -0.000000697 0.000003617 6 7 -0.000000095 -0.000000606 -0.000001503 7 7 -0.000000292 0.000000459 0.000004024 8 7 0.000000201 -0.000001000 0.000005436 9 7 -0.000000504 0.000001855 -0.000000522 10 6 0.000000088 0.000000157 0.000000262 11 6 0.000000049 -0.000000412 -0.000001782 12 6 0.000000285 -0.000001323 0.000001435 13 6 -0.000000070 0.000000622 0.000000165 14 6 -0.000000266 0.000001155 -0.000003107 15 6 0.000000233 -0.000001166 -0.000001976 16 6 0.000000288 -0.000000477 -0.000000122 17 6 -0.000000440 0.000002439 0.000000574 18 6 0.000000305 -0.000001339 -0.000001672 19 6 -0.000000198 -0.000000158 -0.000000120 20 6 -0.000000377 0.000002856 0.000000650 21 6 0.000000466 -0.000001632 0.000004120 22 6 0.000000575 -0.000003353 -0.000002203 23 6 -0.000000187 0.000001542 0.000000587 24 6 0.000000136 -0.000000843 -0.000001542 25 6 0.000000196 0.000000903 0.000005791 26 6 0.000000276 -0.000001737 -0.000002107 27 6 -0.000000172 0.000000924 -0.000000849 28 6 0.000000009 -0.000001113 -0.000001786 29 6 -0.000000266 0.000001548 -0.000000492 30 6 -0.000000150 0.000000619 -0.000001076 31 6 -0.000000028 0.000001472 -0.000000832 32 1 0.000000259 -0.000001460 -0.000002119 33 1 0.000000349 -0.000001516 0.000001647 34 1 0.000000427 -0.000002502 0.000001046 35 1 -0.000000453 0.000002162 -0.000002695 36 1 -0.000000381 0.000001725 -0.000003065 37 1 -0.000000204 0.000000679 -0.000004471 38 1 -0.000000340 0.000001870 0.000001870 39 1 -0.000000432 0.000003457 0.000000817 40 1 0.000000243 -0.000001172 -0.000000159 41 1 -0.000000721 0.000004227 0.000000950 42 1 0.000000563 -0.000002821 0.000003760 43 1 0.000000738 -0.000004366 -0.000002342 44 1 -0.000000158 0.000001655 0.000006596 45 1 0.000000473 -0.000003075 -0.000002556 46 1 -0.000000300 0.000001627 -0.000000475 47 1 0.000000291 -0.000001815 -0.000002118 48 1 -0.000000500 0.000002911 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006596 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000080 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -2.41D-11 DEPred=-3.02D-11 R= 7.98D-01 Trust test= 7.98D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-8.47106481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 -0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 0.00000 0.00000 1.35576 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02795 D11 1.05841 0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12153 D13 1.97338 -0.00000 0.00000 -0.00001 -0.00001 1.97337 D14 -2.22345 0.00000 0.00000 -0.00001 -0.00001 -2.22346 D15 -0.16033 -0.00000 0.00000 -0.00001 -0.00001 -0.16034 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00001 -0.00001 -0.00076 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 0.00001 0.00001 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92119 D31 1.25050 0.00000 0.00000 0.00000 0.00000 1.25050 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 -0.00000 0.00000 -0.00000 -0.00000 -2.99200 D34 -0.82031 -0.00000 0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93666 -0.00000 0.00000 -0.00000 -0.00000 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00001 -0.00001 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 -0.00000 0.00000 -0.00001 -0.00001 0.06358 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96994 0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16521 0.00000 0.00000 -0.00001 -0.00001 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 -0.00000 0.00000 -0.00001 -0.00001 1.92999 D64 -1.22227 -0.00000 0.00000 -0.00001 -0.00001 -1.22228 D65 -2.17096 -0.00000 0.00000 -0.00001 -0.00001 -2.17097 D66 0.95996 -0.00000 0.00000 -0.00001 -0.00001 0.95995 D67 -0.10475 -0.00000 0.00000 -0.00001 -0.00001 -0.10476 D68 3.02617 -0.00000 0.00000 -0.00001 -0.00001 3.02616 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92630 -0.00000 0.00000 -0.00002 -0.00002 -2.92632 D90 0.21692 -0.00000 0.00000 -0.00002 -0.00002 0.21690 D91 0.22996 -0.00000 0.00000 -0.00003 -0.00003 0.22993 D92 -2.91000 -0.00000 0.00000 -0.00003 -0.00003 -2.91003 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.218641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701248 2.596202 2 9 0 -3.549687 -0.999977 1.766485 3 9 0 -6.991849 -0.956896 -1.399033 4 8 0 -0.814833 0.236535 -1.265602 5 7 0 -2.119255 2.019136 0.700703 6 7 0 1.555791 -1.052663 0.249855 7 7 0 -1.848972 2.725779 -0.421558 8 7 0 -3.658841 3.572144 0.623486 9 7 0 8.633212 0.990201 -1.670516 10 6 0 -1.514162 -0.222348 -0.134555 11 6 0 -0.878705 -1.580822 0.288849 12 6 0 -1.367247 0.817530 1.004068 13 6 0 -2.998764 -0.433026 -0.467693 14 6 0 -0.818954 -2.561841 -0.886517 15 6 0 0.489518 -1.408355 0.897828 16 6 0 -3.943042 -0.806175 0.487313 17 6 0 -3.470913 -0.247420 -1.767011 18 6 0 2.659050 -0.984242 1.074821 19 6 0 -5.286131 -0.988502 0.208115 20 6 0 -4.810067 -0.419733 -2.100286 21 6 0 -3.203869 2.529754 1.300517 22 6 0 2.417617 -1.300332 2.383225 23 6 0 -5.695386 -0.787371 -1.100686 24 6 0 3.954105 -0.573981 0.498415 25 6 0 -2.799315 3.644596 -0.421969 26 6 0 5.152287 -0.726569 1.207336 27 6 0 3.990554 -0.017045 -0.785829 28 6 0 6.357726 -0.323901 0.655573 29 6 0 5.190595 0.387125 -1.349166 30 6 0 6.379799 0.236067 -0.627272 31 6 0 7.626004 0.652851 -1.204347 32 1 0 -1.530179 -1.997609 1.061717 33 1 0 -0.313105 1.081634 1.107614 34 1 0 -1.735300 0.429384 1.952640 35 1 0 -0.160352 -2.178867 -1.666809 36 1 0 -1.815116 -2.714649 -1.308425 37 1 0 -0.436384 -3.527048 -0.546643 38 1 0 -1.012759 1.183332 -1.366062 39 1 0 -2.758117 0.033466 -2.532427 40 1 0 -5.983030 -1.275030 0.985232 41 1 0 -5.163966 -0.273216 -3.113412 42 1 0 -3.613236 2.120635 2.212735 43 1 0 3.102534 -1.307154 3.218086 44 1 0 -2.866926 4.390565 -1.200587 45 1 0 5.152790 -1.174167 2.194896 46 1 0 3.064278 0.097104 -1.336164 47 1 0 7.280724 -0.446836 1.210493 48 1 0 5.210261 0.820000 -2.342862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755397 4.676627 0.000000 4 O 4.599866 4.266374 6.292663 0.000000 5 N 5.073737 3.506718 6.083406 2.957287 0.000000 6 N 2.560113 5.326241 8.705754 3.094915 4.810944 7 N 5.960618 4.643406 6.400527 2.824570 1.353465 8 N 7.159249 4.714091 5.975930 4.773188 2.188177 9 N 9.348028 12.813930 15.748251 9.486702 11.058795 10 C 3.851055 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107239 6.372500 2.392318 3.829920 12 C 3.663059 2.940690 6.368645 2.407098 1.449622 13 C 5.014811 2.369916 4.133589 2.419613 2.855133 14 C 3.920869 4.115185 6.398684 2.823939 5.019503 15 C 1.745041 4.151688 7.839020 3.014535 4.311873 16 C 5.234255 1.352246 3.588348 3.734387 3.369587 17 C 6.251326 3.613604 3.610506 2.745976 3.613014 18 C 2.534341 6.247164 9.962959 4.362996 5.656186 19 C 6.542595 2.333214 2.343799 4.864676 4.395183 20 C 7.400050 4.108181 2.353821 4.133918 4.586293 21 C 5.942889 3.577110 5.813183 4.189429 1.340483 22 C 1.715558 6.006605 10.146993 5.111226 5.867960 23 C 7.497711 3.587463 1.341106 4.989527 4.889805 24 C 3.981610 7.622097 11.115792 5.148928 6.606881 25 C 7.097818 5.188877 6.301248 4.032960 2.089257 26 C 4.705624 8.724205 12.422812 6.530659 7.789153 27 C 4.968943 8.020954 11.039589 4.835931 6.609507 28 C 6.079612 9.992399 13.521584 7.446516 8.794946 29 C 6.287203 9.382103 12.256460 6.007896 7.765264 30 C 6.759436 10.288468 13.446923 7.222893 8.785031 31 C 8.190471 11.681342 14.707509 8.451319 10.023274 32 H 2.775271 2.360165 6.080149 3.304472 4.075731 33 H 3.334485 3.904188 7.419199 2.568673 2.075251 34 H 3.346093 2.317267 6.386454 3.352840 2.059632 35 H 4.387979 4.966376 6.945090 2.534458 5.202466 36 H 4.787576 3.924782 5.467767 3.116390 5.151488 37 H 3.827540 4.629180 7.092699 3.850284 5.928583 38 H 5.212909 4.584288 6.350684 0.972467 2.488860 39 H 6.458471 4.491685 4.493316 2.328613 3.847618 40 H 6.949007 2.570441 2.608380 5.836210 5.085395 41 H 8.352870 5.191096 2.597628 4.752810 5.391903 42 H 5.822985 3.152998 5.825040 4.845588 2.128032 43 H 2.452441 6.815685 11.105721 6.150789 6.683451 44 H 8.043862 6.190931 6.756457 4.633711 3.130110 45 H 4.439282 8.714756 12.667114 7.041139 8.081611 46 H 4.898210 7.387459 10.111408 3.882257 5.891694 47 H 6.780240 10.858770 14.518131 8.493296 9.731419 48 H 7.108252 9.845594 12.366877 6.148387 8.026395 6 7 8 9 10 6 N 0.000000 7 N 5.130286 0.000000 8 N 6.980031 2.254789 0.000000 9 N 7.612556 10.698052 12.768063 0.000000 10 C 3.203405 2.980927 4.424075 10.334343 0.000000 11 C 2.491434 4.471344 5.864657 10.046186 1.558374 12 C 3.551142 2.430203 3.603352 10.353376 1.548998 13 C 4.652182 3.361874 4.203303 11.780290 1.536037 14 C 3.034530 5.407038 6.926099 10.127937 2.553819 15 C 1.297429 4.929542 6.487643 8.869567 2.546990 16 C 5.509474 4.205458 4.389646 12.885859 2.574302 17 C 5.475757 3.644290 4.509863 12.167615 2.548414 18 C 1.379286 6.027078 7.802570 6.864832 4.411209 19 C 6.842350 5.099651 4.860052 14.184239 3.864217 20 C 6.815270 4.634701 4.967830 13.523844 3.842661 21 C 6.049129 2.199935 1.323611 12.300965 3.533923 22 C 2.314163 6.502320 7.985051 7.766143 4.791675 23 C 7.380644 5.253412 5.111326 14.449677 4.328429 24 C 2.458217 6.738729 8.669656 5.389339 5.515998 25 C 6.440694 1.321883 1.355364 11.802853 4.085031 26 C 3.736027 7.974311 9.821191 4.831788 6.818831 27 C 2.841342 6.461877 8.566312 4.832337 5.546910 28 C 4.873837 8.821035 10.747642 3.509329 7.912094 29 C 4.223939 7.475645 9.609798 3.509784 6.841089 30 C 5.069638 8.599632 10.652140 2.595178 7.922596 31 C 6.470778 9.730620 11.798770 1.159995 9.244082 32 H 3.327950 4.961061 5.978745 10.940138 2.140765 33 H 2.963738 2.720381 4.198925 9.368188 2.164692 34 H 3.990892 3.305022 3.917091 10.997628 2.197735 35 H 2.808395 5.334571 7.110486 9.347180 2.829942 36 H 4.068593 5.512345 6.830474 11.091645 2.771301 37 H 3.275019 6.411623 7.883652 10.194420 3.500353 38 H 3.769391 1.992608 4.082460 9.652706 1.934929 39 H 5.246958 3.539896 4.826317 11.463883 2.713422 40 H 7.577865 5.922497 5.387747 15.027268 4.725764 41 H 7.554749 5.218164 5.569255 13.929834 4.711395 42 H 6.375073 3.227743 2.152828 12.897016 3.924978 43 H 3.356721 7.350441 8.732451 7.730762 5.807830 44 H 7.161909 2.101101 2.150392 12.001519 4.923958 45 H 4.091008 8.430901 10.131220 5.633759 7.126047 46 H 2.472440 5.646810 7.817702 5.649994 4.744262 47 H 5.836498 9.802062 11.669226 3.492065 8.899975 48 H 4.856357 7.560170 9.748563 3.492508 7.154087 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075523 0.000000 15 C 1.507526 2.900591 3.870921 2.495299 0.000000 16 C 3.166958 3.088394 1.393893 3.837929 4.492074 17 C 3.567080 3.638463 1.394848 3.628319 4.912652 18 C 3.672788 4.411627 5.890165 4.293271 2.217671 19 C 4.447782 4.387819 2.448943 4.860997 5.831818 20 C 4.744649 4.798004 2.438514 4.689439 6.168602 21 C 4.829772 2.528394 3.456400 6.032850 5.414053 22 C 3.915460 4.551111 6.182001 4.770536 2.436317 23 C 5.075508 5.073311 2.792492 5.193669 6.529373 24 C 4.941022 5.523475 7.021084 5.352730 3.585955 25 C 5.612397 3.475155 4.082753 6.531271 6.171758 26 C 6.160052 6.702976 8.326556 6.588488 4.722504 27 C 5.225900 5.710191 7.008910 5.442196 4.126463 28 C 7.353929 7.816618 9.424306 7.674057 5.972486 29 C 6.587284 6.980562 8.277393 6.710076 5.511157 30 C 7.538319 7.938267 9.403754 7.727713 6.302814 31 C 8.919025 9.261899 10.705488 9.041713 7.719918 32 H 1.093368 2.820439 2.635101 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184179 2.624549 34 H 2.746431 1.088995 2.863233 4.224681 3.072414 35 H 2.167554 4.191489 3.541529 1.090542 2.755610 36 H 2.171109 4.245528 2.704378 1.092563 3.447506 37 H 2.163676 4.706015 4.018084 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780721 3.754847 39 H 3.754692 3.880216 2.130411 3.633867 4.938890 40 H 5.160677 5.067999 3.424296 5.641543 6.474511 41 H 5.625715 5.706001 3.422494 5.392216 7.024277 42 H 4.987964 2.864162 3.752793 6.272078 5.569142 43 H 4.950313 5.421725 7.181568 5.813784 3.495954 44 H 6.467527 4.458264 4.880732 7.254570 7.021149 45 H 6.338558 6.920679 8.607351 6.861667 4.845960 46 H 4.582928 5.063014 6.147826 4.727755 3.726462 47 H 8.289248 8.742347 10.415583 8.629918 6.866058 48 H 7.054457 7.380078 8.513191 7.064646 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630572 6.796716 0.000000 19 C 1.383866 2.783045 7.992315 0.000000 20 C 2.756218 1.390718 8.135580 2.424634 0.000000 21 C 3.512278 4.146533 6.839073 4.231700 4.779623 22 C 6.655573 7.280650 1.367525 8.010997 8.550832 23 C 2.364911 2.384075 8.635287 1.385967 1.384972 24 C 7.900567 7.769793 1.475712 9.254084 9.142633 25 C 4.684471 4.172286 7.311652 5.295929 4.835146 26 C 9.124132 9.134326 2.510018 10.489406 10.501572 27 C 8.073758 7.529229 2.484028 9.380221 8.907350 28 C 10.313424 10.123088 3.780479 11.671389 11.503196 29 C 9.392547 8.694766 3.763652 10.680789 10.061234 30 C 10.435018 9.928207 4.269689 11.759735 11.305438 31 C 11.782754 11.147585 5.704850 13.092453 12.514351 32 H 2.751611 3.851144 4.310072 3.981722 4.821370 33 H 4.138241 4.472316 3.619754 5.461278 5.724281 34 H 2.923682 4.160075 4.698852 4.202639 5.157654 35 H 4.564348 3.834103 4.110072 5.586227 4.990221 36 H 3.375651 3.006524 5.356522 4.162623 3.855310 37 H 4.557288 4.631806 4.321657 5.525751 5.585545 38 H 3.997461 2.872340 4.913091 5.045455 4.186699 39 H 3.350802 1.082976 6.587387 3.865986 2.145375 40 H 2.151581 3.865431 8.647434 1.082440 3.409956 41 H 3.839261 2.163305 8.902046 3.399868 1.083115 42 H 3.413513 4.633176 7.090605 4.060026 5.146651 43 H 7.572863 8.317718 2.212360 8.918026 9.575064 44 H 5.568944 4.711321 8.037564 6.063940 5.265379 45 H 9.262041 9.535398 2.740325 10.627927 10.875489 46 H 7.296815 6.558434 2.673269 8.561114 7.928197 47 H 11.252779 11.158091 4.654791 12.618400 12.535916 48 H 9.717885 8.765487 4.630823 10.952279 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887882 0.000000 23 C 4.793407 8.844296 0.000000 24 C 7.843031 2.537891 9.783421 0.000000 25 C 2.091290 7.716074 5.337623 8.015746 0.000000 26 C 8.968705 3.031557 11.090657 1.400533 9.218985 27 C 7.911938 3.763491 9.721624 1.400282 7.722845 28 C 9.999170 4.411650 12.189206 2.421701 10.038001 29 C 9.059730 4.946479 10.951975 2.422021 8.678103 30 C 10.041119 5.207926 12.127721 2.794161 9.793689 31 C 11.273121 6.619130 13.399418 4.229345 10.874278 32 H 4.832730 4.221099 4.846608 5.693979 5.970469 33 H 3.238948 3.841586 6.110542 4.617495 3.884538 34 H 2.644526 4.519296 5.146414 5.957419 4.136241 35 H 6.343433 4.880627 5.735273 4.918598 6.513561 36 H 6.019882 5.791770 4.337517 6.413348 6.495726 37 H 6.910559 4.657007 5.955661 5.393435 7.551918 38 H 3.704654 5.656255 5.087346 5.588753 3.184480 39 H 4.595826 7.261603 3.369155 7.389784 4.182821 40 H 4.722237 8.516213 2.161390 9.973721 6.026523 41 H 5.584030 9.420636 2.144255 9.811981 5.308926 42 H 1.080325 6.935652 4.875511 8.213678 3.150649 43 H 7.626904 1.079885 9.814549 2.942674 8.520661 44 H 3.135550 8.553152 5.900948 8.605799 1.080411 45 H 9.184372 2.744550 11.344311 2.162202 9.659422 46 H 7.222157 4.025525 8.807353 2.146585 6.913912 47 H 10.899306 5.074797 13.184723 3.404352 11.000542 48 H 9.327114 5.884774 11.093230 3.404991 8.707553 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803830 6.149354 8.073741 7.527823 8.391051 33 H 5.757608 4.828427 6.832265 6.067027 6.965613 34 H 7.023572 6.362698 8.230850 7.672791 8.517520 35 H 6.212408 4.762313 7.163777 5.942881 7.048838 36 H 7.669826 6.423082 8.738896 7.661765 8.736551 37 H 6.492486 5.654654 7.606931 6.901281 7.786391 38 H 6.948229 5.177907 7.789917 6.254264 7.489528 39 H 8.782823 6.971207 9.663832 8.044078 9.336604 40 H 11.151028 10.207427 12.381744 11.535253 12.558786 41 H 11.193725 9.449260 12.122590 10.524520 11.819423 42 H 9.271019 8.448591 10.383670 9.653996 10.558314 43 H 2.929451 4.299338 4.257879 5.300035 5.282875 44 H 9.812794 8.162358 10.524529 8.998513 10.153347 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280004 3.311361 0.000000 34 H 9.881827 2.593475 1.778241 0.000000 35 H 8.298182 3.058453 4.283880 4.731157 0.000000 36 H 10.024252 2.492571 4.743949 4.530548 1.775879 37 H 9.105286 2.474348 4.898134 4.856640 1.774418 38 H 8.656545 4.034875 2.572729 3.479122 3.481584 39 H 10.487011 4.307083 4.508508 4.617222 3.520241 40 H 13.918218 4.511746 6.141408 4.678046 6.461720 41 H 12.964777 5.797382 6.571418 6.157458 5.546199 42 H 11.838554 4.756459 3.632036 2.540595 6.742329 43 H 6.622787 5.156423 4.671937 5.293539 5.938730 44 H 11.138765 6.907509 4.774811 5.187907 7.120418 45 H 4.583627 6.828193 6.012223 7.076428 6.644672 46 H 4.597344 5.589874 4.283464 5.827744 3.960759 47 H 2.675814 8.947572 7.746808 9.088852 8.163847 48 H 2.675812 8.060000 6.517806 8.175863 6.188192 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980120 4.815739 0.000000 39 H 3.152708 4.691593 2.393507 0.000000 40 H 4.970400 6.179281 6.022933 4.948349 0.000000 41 H 4.520329 6.286952 4.733633 2.493934 4.298068 42 H 6.245941 7.042932 4.522036 5.253958 4.318938 43 H 6.830347 5.623616 6.644741 8.319429 9.355968 44 H 7.183454 8.308055 3.708323 4.557406 6.825458 45 H 7.949720 6.655144 7.500147 9.294536 11.201783 46 H 5.631626 5.100241 4.219362 5.944357 9.440626 47 H 9.706813 8.492879 8.836172 10.724666 13.291494 48 H 7.932195 7.349002 6.309684 8.009345 11.864026 41 42 43 44 45 41 H 0.000000 42 H 6.041782 0.000000 43 H 10.463839 7.606710 0.000000 44 H 5.539508 4.166573 9.360723 0.000000 45 H 11.637237 9.364788 2.295245 10.334959 0.000000 46 H 8.426135 7.828062 4.765984 7.323344 4.294927 47 H 13.175606 11.237204 4.714642 11.497328 2.454825 48 H 10.460088 10.014949 6.315967 8.904755 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234547387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8813380357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1296 819. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000659 -0.000003609 -0.000002258 2 9 0.000000425 -0.000002271 -0.000000477 3 9 -0.000000313 0.000001987 0.000000469 4 8 0.000000006 0.000001899 0.000000777 5 7 0.000000315 -0.000000941 0.000002930 6 7 0.000000170 -0.000000269 -0.000001782 7 7 0.000000087 0.000000686 0.000004327 8 7 0.000000317 -0.000000467 0.000005991 9 7 -0.000000114 0.000002007 -0.000000630 10 6 -0.000000155 0.000000246 0.000000058 11 6 0.000000004 -0.000000378 -0.000001780 12 6 0.000000237 -0.000001323 0.000001554 13 6 -0.000000209 0.000000682 0.000000483 14 6 -0.000000277 0.000001200 -0.000003024 15 6 0.000000053 -0.000001213 -0.000001778 16 6 0.000000023 -0.000000582 -0.000000032 17 6 -0.000000483 0.000002357 0.000000471 18 6 0.000000330 -0.000001734 -0.000001774 19 6 0.000000133 -0.000000162 0.000000102 20 6 -0.000000480 0.000002891 0.000000670 21 6 0.000000298 -0.000001838 0.000004328 22 6 0.000000398 -0.000003067 -0.000002195 23 6 -0.000000341 0.000001607 0.000000314 24 6 0.000000012 -0.000000774 -0.000001582 25 6 0.000000003 0.000000229 0.000005128 26 6 0.000000250 -0.000001836 -0.000001982 27 6 -0.000000141 0.000000899 -0.000000748 28 6 0.000000305 -0.000000995 -0.000001970 29 6 -0.000000203 0.000001682 -0.000000547 30 6 0.000000011 0.000000622 -0.000001027 31 6 -0.000000774 0.000001172 -0.000000604 32 1 0.000000150 -0.000001376 -0.000002188 33 1 0.000000256 -0.000001457 0.000001588 34 1 0.000000502 -0.000002646 0.000001114 35 1 -0.000000424 0.000002172 -0.000002749 36 1 -0.000000358 0.000001757 -0.000003037 37 1 -0.000000218 0.000000712 -0.000004411 38 1 -0.000000212 0.000001753 0.000001959 39 1 -0.000000713 0.000003295 0.000000792 40 1 0.000000178 -0.000001156 -0.000000195 41 1 -0.000000709 0.000004202 0.000000953 42 1 0.000000603 -0.000002867 0.000003766 43 1 0.000000683 -0.000004354 -0.000002316 44 1 -0.000000169 0.000001650 0.000006549 45 1 0.000000495 -0.000003130 -0.000002673 46 1 -0.000000316 0.000001697 -0.000000446 47 1 0.000000239 -0.000001898 -0.000002181 48 1 -0.000000534 0.000002943 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006549 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000117 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 2.36D-11 DEPred=-1.22D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.64364901D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14145 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00001 -0.00001 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 0.00000 0.00000 -0.00002 -0.00002 -0.75744 D7 1.35576 0.00000 0.00000 -0.00001 -0.00001 1.35574 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00002 0.00002 -1.02793 D11 1.05841 -0.00000 0.00000 0.00001 0.00001 1.05842 D12 3.12153 0.00000 0.00000 0.00001 0.00001 3.12155 D13 1.97337 0.00000 0.00000 0.00002 0.00002 1.97339 D14 -2.22346 -0.00000 0.00000 0.00002 0.00002 -2.22344 D15 -0.16034 0.00000 0.00000 0.00002 0.00002 -0.16032 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00001 0.00001 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00001 0.00001 0.01437 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00001 -0.00001 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25050 -0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 -0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99200 0.00000 0.00000 0.00001 0.00001 -2.99199 D34 -0.82031 0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93666 0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23015 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00001 0.00001 -2.99823 D43 1.20080 0.00000 0.00000 0.00001 0.00001 1.20080 D44 -0.90640 0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88803 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06358 0.00000 0.00000 0.00002 0.00002 0.06360 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99929 0.00000 0.00000 0.00002 0.00002 -1.99927 D52 -0.96994 -0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16520 -0.00000 0.00000 0.00002 0.00002 2.16522 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00002 0.00002 1.93001 D64 -1.22228 0.00000 0.00000 0.00002 0.00002 -1.22226 D65 -2.17097 0.00000 0.00000 0.00002 0.00002 -2.17094 D66 0.95995 0.00000 0.00000 0.00002 0.00002 0.95998 D67 -0.10476 0.00000 0.00000 0.00002 0.00002 -0.10474 D68 3.02616 0.00000 0.00000 0.00002 0.00002 3.02618 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D70 3.13087 0.00000 0.00000 0.00001 0.00001 3.13088 D71 -3.13994 -0.00000 0.00000 -0.00001 -0.00001 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00001 -0.00001 -3.13278 D74 0.01625 0.00000 0.00000 -0.00001 -0.00001 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00001 0.00001 -3.12333 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00410 0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92632 0.00000 0.00000 0.00010 0.00010 -2.92622 D90 0.21690 0.00000 0.00000 0.00010 0.00010 0.21700 D91 0.22993 0.00000 0.00000 0.00011 0.00011 0.23005 D92 -2.91003 0.00000 0.00000 0.00011 0.00011 -2.90992 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00001 0.00001 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11918 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00001 -0.00001 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000478 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-1.018527D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701269 2.596200 2 9 0 -3.549676 -0.999915 1.766504 3 9 0 -6.991857 -0.956921 -1.398994 4 8 0 -0.814832 0.236508 -1.265626 5 7 0 -2.119230 2.019145 0.700663 6 7 0 1.555783 -1.052662 0.249857 7 7 0 -1.848970 2.725761 -0.421620 8 7 0 -3.658801 3.572168 0.623455 9 7 0 8.633201 0.990253 -1.670474 10 6 0 -1.514159 -0.222353 -0.134569 11 6 0 -0.878712 -1.580826 0.288852 12 6 0 -1.367225 0.817540 1.004038 13 6 0 -2.998766 -0.433029 -0.467693 14 6 0 -0.818965 -2.561860 -0.886502 15 6 0 0.489512 -1.408361 0.897830 16 6 0 -3.943039 -0.806147 0.487329 17 6 0 -3.470921 -0.247464 -1.767014 18 6 0 2.659043 -0.984250 1.074823 19 6 0 -5.286130 -0.988480 0.208145 20 6 0 -4.810077 -0.419783 -2.100276 21 6 0 -3.203823 2.529787 1.300495 22 6 0 2.417612 -1.300349 2.383225 23 6 0 -5.695392 -0.787388 -1.100661 24 6 0 3.954097 -0.573978 0.498423 25 6 0 -2.799306 3.644585 -0.422028 26 6 0 5.152293 -0.726687 1.207294 27 6 0 3.990529 -0.016910 -0.785764 28 6 0 6.357731 -0.324004 0.655538 29 6 0 5.190568 0.387275 -1.349094 30 6 0 6.379787 0.236096 -0.627248 31 6 0 7.625992 0.652893 -1.204314 32 1 0 -1.530191 -1.997598 1.061723 33 1 0 -0.313080 1.081639 1.107564 34 1 0 -1.735266 0.429409 1.952621 35 1 0 -0.160357 -2.178901 -1.666797 36 1 0 -1.815126 -2.714666 -1.308411 37 1 0 -0.436403 -3.527066 -0.546614 38 1 0 -1.012762 1.183302 -1.366105 39 1 0 -2.758129 0.033393 -2.532445 40 1 0 -5.983026 -1.274982 0.985274 41 1 0 -5.163981 -0.273299 -3.113406 42 1 0 -3.613168 2.120690 2.212733 43 1 0 3.102532 -1.307170 3.218085 44 1 0 -2.866931 4.390537 -1.200662 45 1 0 5.152805 -1.174395 2.194804 46 1 0 3.064241 0.097330 -1.336060 47 1 0 7.280741 -0.447034 1.210417 48 1 0 5.210222 0.820253 -2.342744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755383 4.676626 0.000000 4 O 4.599881 4.266372 6.292671 0.000000 5 N 5.073757 3.506696 6.083422 2.957287 0.000000 6 N 2.560114 5.326229 8.705747 3.094909 4.810920 7 N 5.960648 4.643377 6.400523 2.824566 1.353465 8 N 7.159264 4.714066 5.975969 4.773198 2.188177 9 N 9.348023 12.813902 15.748258 9.486694 11.058738 10 C 3.851066 2.891714 5.669527 1.406735 2.467395 11 C 2.834480 3.107244 6.372490 2.392318 3.829917 12 C 3.663078 2.940679 6.368655 2.407096 1.449622 13 C 5.014813 2.369915 4.133590 2.419617 2.855135 14 C 3.920857 4.115203 6.398678 2.823936 5.019501 15 C 1.745042 4.151682 7.839010 3.014539 4.311868 16 C 5.234251 1.352246 3.588348 3.734390 3.369580 17 C 6.251325 3.613604 3.610506 2.745985 3.613034 18 C 2.534341 6.247148 9.962951 4.362998 5.656171 19 C 6.542585 2.333214 2.343799 4.864680 4.395183 20 C 7.400044 4.108181 2.353821 4.133927 4.586316 21 C 5.942899 3.577090 5.813224 4.189438 1.340483 22 C 1.715557 6.006591 10.146982 5.111236 5.867964 23 C 7.497701 3.587464 1.341106 4.989534 4.889819 24 C 3.981608 7.622077 11.115788 5.148925 6.606852 25 C 7.097844 5.188845 6.301254 4.032962 2.089257 26 C 4.705625 8.724199 12.422807 6.530671 7.789180 27 C 4.968937 8.020915 11.039587 4.835906 6.609399 28 C 6.079611 9.992388 13.521583 7.446523 8.794957 29 C 6.287197 9.382063 12.256461 6.007872 7.765157 30 C 6.759432 10.288441 13.446924 7.222885 8.784982 31 C 8.190466 11.681314 14.707512 8.451309 10.023220 32 H 2.775271 2.360171 6.080126 3.304470 4.075727 33 H 3.334519 3.904181 7.419207 2.568664 2.075251 34 H 3.346098 2.317259 6.386469 3.352839 2.059633 35 H 4.387968 4.966392 6.945095 2.534458 5.202465 36 H 4.787566 3.924810 5.467761 3.116383 5.151488 37 H 3.827518 4.629197 7.092684 3.850282 5.928580 38 H 5.212935 4.584279 6.350687 0.972467 2.488863 39 H 6.458475 4.491684 4.493315 2.328624 3.847647 40 H 6.948995 2.570442 2.608379 5.836214 5.085390 41 H 8.352863 5.191095 2.597629 4.752819 5.391932 42 H 5.822982 3.152988 5.825101 4.845598 2.128031 43 H 2.452442 6.815670 11.105709 6.150800 6.683456 44 H 8.043891 6.190895 6.756453 4.633712 3.130110 45 H 4.439285 8.714762 12.667103 7.041159 8.081687 46 H 4.898200 7.387405 10.111405 3.882208 5.891519 47 H 6.780242 10.858768 14.518129 8.493310 9.731462 48 H 7.108245 9.845545 12.366881 6.148351 8.026242 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980009 2.254789 0.000000 9 N 7.612557 10.698016 12.767996 0.000000 10 C 3.203395 2.980918 4.424080 10.334328 0.000000 11 C 2.491434 4.471338 5.864657 10.046188 1.558373 12 C 3.551115 2.430203 3.603352 10.353326 1.548998 13 C 4.652176 3.361860 4.203314 11.780283 1.536038 14 C 3.034538 5.407029 6.926106 10.127960 2.553819 15 C 1.297430 4.929544 6.487638 8.869566 2.546990 16 C 5.509466 4.205436 4.389643 12.885845 2.574303 17 C 5.475753 3.644294 4.509904 12.167623 2.548416 18 C 1.379286 6.027081 7.802553 6.864829 4.411205 19 C 6.842342 5.099633 4.860061 14.184230 3.864217 20 C 6.815266 4.634706 4.967879 13.523856 3.842663 21 C 6.049102 2.199935 1.323612 12.300893 3.533928 22 C 2.314164 6.502341 7.985049 7.766136 4.791679 23 C 7.380638 5.253406 5.111360 14.449681 4.328430 24 C 2.458217 6.738720 8.669624 5.389337 5.515989 25 C 6.440680 1.321883 1.355364 11.802809 4.085027 26 C 3.736018 7.974362 9.821222 4.831786 6.818837 27 C 2.841353 6.461780 8.566192 4.832338 5.546878 28 C 4.873831 8.821071 10.747656 3.509326 7.912096 29 C 4.223946 7.475549 9.609674 3.509785 6.841058 30 C 5.069638 8.599602 10.652084 2.595178 7.922581 31 C 6.470778 9.730586 11.798706 1.159995 9.244066 32 H 3.327952 4.961053 5.978742 10.940141 2.140763 33 H 2.963705 2.720386 4.198923 9.368126 2.164690 34 H 3.990858 3.305024 3.917091 10.997567 2.197737 35 H 2.808401 5.334566 7.110497 9.347204 2.829944 36 H 4.068598 5.512331 6.830485 11.091666 2.771301 37 H 3.275034 6.411615 7.883656 10.194457 3.500352 38 H 3.769389 1.992605 4.082469 9.652694 1.934928 39 H 5.246957 3.539915 4.826369 11.463899 2.713425 40 H 7.577857 5.922476 5.387745 15.027255 4.725765 41 H 7.554745 5.218177 5.569319 13.929854 4.711397 42 H 6.375038 3.227743 2.152830 12.896928 3.924987 43 H 3.356721 7.350466 8.732449 7.730748 5.807835 44 H 7.161900 2.101101 2.150393 12.001486 4.923951 45 H 4.090991 8.431000 10.131309 5.633758 7.126063 46 H 2.472461 5.646636 7.817512 5.649996 4.744210 47 H 5.836489 9.802133 11.669280 3.492059 8.899985 48 H 4.856369 7.560019 9.748382 3.492511 7.154046 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526742 2.528209 0.000000 14 C 1.532140 3.910892 3.075525 0.000000 15 C 1.507526 2.900583 3.870918 2.495298 0.000000 16 C 3.166958 3.088393 1.393893 3.837940 4.492069 17 C 3.567070 3.638475 1.394848 3.628306 4.912647 18 C 3.672787 4.411608 5.890161 4.293272 2.217670 19 C 4.447778 4.387821 2.448943 4.861003 5.831810 20 C 4.744638 4.798017 2.438515 4.689426 6.168596 21 C 4.829773 2.528393 3.456416 6.032858 5.414044 22 C 3.915459 4.551110 6.182000 4.770530 2.436316 23 C 5.075500 5.073321 2.792492 5.193665 6.529365 24 C 4.941022 5.523444 7.021078 5.352738 3.585954 25 C 5.612392 3.475155 4.082744 6.531266 6.171758 26 C 6.160042 6.702989 8.326558 6.588457 4.722497 27 C 5.225911 5.710099 7.008892 5.442256 4.126469 28 C 7.353922 7.816618 9.424307 7.674038 5.972481 29 C 6.587294 6.980473 8.277376 6.710132 5.511161 30 C 7.538319 7.938222 9.403746 7.727729 6.302812 31 C 8.919026 9.261850 10.705480 9.041733 7.719917 32 H 1.093368 2.820441 2.635090 2.149375 2.110275 33 H 2.842349 1.091645 3.462450 4.184173 2.624546 34 H 2.746427 1.088995 2.863241 4.224680 3.072396 35 H 2.167554 4.191485 3.541537 1.090542 2.755608 36 H 2.171109 4.245529 2.704381 1.092563 3.447505 37 H 2.163675 4.706012 4.018083 1.092474 2.726288 38 H 3.224477 2.424253 2.713647 3.780716 3.754856 39 H 3.754680 3.880233 2.130412 3.633844 4.938887 40 H 5.160675 5.068000 3.424297 5.641554 6.474503 41 H 5.625701 5.706017 3.422495 5.392196 7.024269 42 H 4.987965 2.864159 3.752820 6.272090 5.569125 43 H 4.950313 5.421727 7.181567 5.813778 3.495954 44 H 6.467521 4.458265 4.880718 7.254563 7.021152 45 H 6.338536 6.920731 8.607359 6.861599 4.845946 46 H 4.582949 5.062870 6.147796 4.727862 3.726473 47 H 8.289236 8.742371 10.415590 8.629878 6.866051 48 H 7.054474 7.379957 8.513167 7.064731 6.144359 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630563 6.796716 0.000000 19 C 1.383865 2.783045 7.992304 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512283 4.146574 6.839048 4.231717 4.779672 22 C 6.655565 7.280651 1.367525 8.010986 8.550829 23 C 2.364911 2.384075 8.635280 1.385967 1.384972 24 C 7.900556 7.769795 1.475711 9.254073 9.142634 25 C 4.684450 4.172301 7.311651 5.295913 4.835163 26 C 9.124129 9.134330 2.510017 10.489401 10.501573 27 C 8.073734 7.529227 2.484026 9.380204 8.907353 28 C 10.313420 10.123094 3.780479 11.671384 11.503201 29 C 9.392523 8.694766 3.763651 10.680773 10.061239 30 C 10.435004 9.928210 4.269687 11.759724 11.305444 31 C 11.782739 11.147590 5.704847 13.092442 12.514360 32 H 2.751603 3.851124 4.310073 3.981708 4.821348 33 H 4.138241 4.472324 3.619735 5.461280 5.724290 34 H 2.923686 4.160089 4.698821 4.202647 5.157671 35 H 4.564362 3.834101 4.110072 5.586239 4.990220 36 H 3.375669 3.006502 5.356523 4.162635 3.855291 37 H 4.557294 4.631788 4.321661 5.525752 5.585525 38 H 3.997456 2.872346 4.913100 5.045451 4.186705 39 H 3.350802 1.082976 6.587392 3.865986 2.145374 40 H 2.151581 3.865430 8.647422 1.082440 3.409955 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413534 4.633225 7.090566 4.060063 5.146712 43 H 7.572854 8.317720 2.212359 8.918013 9.575062 44 H 5.568918 4.711328 8.037571 6.063916 5.265387 45 H 9.262045 9.535401 2.740322 10.627924 10.875486 46 H 7.296780 6.558426 2.673267 8.561090 7.928198 47 H 11.252780 11.158099 4.654791 12.618398 12.535921 48 H 9.717854 8.765486 4.630822 10.952259 10.099648 21 22 23 24 25 21 C 0.000000 22 C 6.887872 0.000000 23 C 4.793445 8.844288 0.000000 24 C 7.842990 2.537888 9.783417 0.000000 25 C 2.091291 7.716090 5.337625 8.015731 0.000000 26 C 8.968723 3.031564 11.090655 1.400533 9.219037 27 C 7.911818 3.763479 9.721619 1.400282 7.722740 28 C 9.999171 4.411653 12.189206 2.421700 10.038037 29 C 9.059607 4.946469 10.951972 2.422021 8.677995 30 C 10.041056 5.207920 12.127720 2.794160 9.793654 31 C 11.273052 6.619124 13.399419 4.229342 10.874237 32 H 4.832729 4.221099 4.846588 5.693980 5.970460 33 H 3.238943 3.841595 6.110549 4.617458 3.884542 34 H 2.644525 4.519279 5.146428 5.957376 4.136242 35 H 6.343442 4.880621 5.735280 4.918606 6.513562 36 H 6.019896 5.791765 4.337514 6.413355 6.495718 37 H 6.910563 4.656998 5.955650 5.393451 7.551913 38 H 3.704663 5.656276 5.087348 5.588755 3.184483 39 H 4.595873 7.261610 3.369154 7.389793 4.182853 40 H 4.722245 8.516199 2.161390 9.973708 6.026501 41 H 5.584087 9.420634 2.144255 9.811985 5.308956 42 H 1.080325 6.935625 4.875567 8.213623 3.150650 43 H 7.626893 1.079885 9.814540 2.942668 8.520680 44 H 3.135550 8.553176 5.900940 8.605795 1.080411 45 H 9.184443 2.744567 11.344305 2.162201 9.659527 46 H 7.221974 4.025508 8.807344 2.146585 6.913729 47 H 10.899343 5.074805 13.184724 3.404352 11.000617 48 H 9.326943 5.884760 11.093228 3.404991 8.707384 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720269 2.453949 2.454140 1.435183 32 H 6.803822 6.149365 8.073736 7.527832 8.391053 33 H 5.757629 4.828308 6.832267 6.066914 6.965557 34 H 7.023571 6.362601 8.230836 7.672697 8.517464 35 H 6.212373 4.762382 7.163753 5.942945 7.048855 36 H 7.669796 6.423137 8.738876 7.661817 8.736566 37 H 6.492445 5.654743 7.606907 6.901365 7.786420 38 H 6.948262 5.177859 7.789941 6.254218 7.489518 39 H 8.782833 6.971214 9.663844 8.044088 9.336615 40 H 11.151020 10.207406 12.381736 11.535232 12.558771 41 H 11.193727 9.449270 12.122597 10.524535 11.819435 42 H 9.271018 8.448464 10.383652 9.653865 10.558236 43 H 2.929464 4.299316 4.257885 5.300015 5.282864 44 H 9.812858 8.162260 10.524579 8.998412 10.153323 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279943 3.311368 0.000000 34 H 9.881768 2.593476 1.778241 0.000000 35 H 8.298203 3.058454 4.283868 4.731153 0.000000 36 H 10.024270 2.492571 4.743945 4.530553 1.775879 37 H 9.105319 2.474346 4.898129 4.856636 1.774418 38 H 8.656533 4.034874 2.572728 3.479125 3.481583 39 H 10.487024 4.307064 4.508520 4.617238 3.520229 40 H 13.918203 4.511736 6.141410 4.678052 6.461736 41 H 12.964793 5.797356 6.571430 6.157476 5.546192 42 H 11.838470 4.756461 3.632026 2.540592 6.742340 43 H 6.622775 5.156424 4.671949 5.293524 5.938723 44 H 11.138735 6.907497 4.774816 5.187908 7.120417 45 H 4.583627 6.828175 6.012294 7.076466 6.644599 46 H 4.597344 5.589892 4.283277 5.827604 3.960890 47 H 2.675811 8.947563 7.746840 9.088862 8.163802 48 H 2.675813 8.060015 6.517654 8.175741 6.188291 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980110 4.815737 0.000000 39 H 3.152672 4.691567 2.393522 0.000000 40 H 4.970420 6.179287 6.022929 4.948348 0.000000 41 H 4.520299 6.286924 4.733642 2.493932 4.298068 42 H 6.245965 7.042938 4.522045 5.254009 4.318967 43 H 6.830342 5.623607 6.644764 8.319438 9.355952 44 H 7.183439 8.308048 3.708324 4.557431 6.825428 45 H 7.949656 6.655050 7.500202 9.294543 11.201778 46 H 5.631724 5.100390 4.219264 5.944361 9.440597 47 H 9.706774 8.492825 8.836212 10.724679 13.291490 48 H 7.932277 7.349125 6.309608 8.009355 11.864001 41 42 43 44 45 41 H 0.000000 42 H 6.041851 0.000000 43 H 10.463838 7.606680 0.000000 44 H 5.539530 4.166574 9.360751 0.000000 45 H 11.637231 9.364839 2.295290 10.335077 0.000000 46 H 8.426147 7.827881 4.765955 7.323165 4.294926 47 H 13.175611 11.237220 4.714658 11.497419 2.454828 48 H 10.460108 10.014776 6.315941 8.904587 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478158 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9243251282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8822084169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3470 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3121 594. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000365 -0.000003427 -0.000002464 2 9 0.000000267 -0.000002248 -0.000000276 3 9 -0.000000545 0.000002051 0.000000382 4 8 -0.000000797 0.000001600 0.000000261 5 7 -0.000000182 -0.000000804 0.000003598 6 7 -0.000000107 -0.000000723 -0.000001263 7 7 -0.000000088 0.000000229 0.000003630 8 7 -0.000000075 -0.000001439 0.000005082 9 7 -0.000000750 0.000001796 -0.000000467 10 6 0.000000091 0.000000093 0.000000578 11 6 0.000000104 -0.000000343 -0.000001709 12 6 0.000000277 -0.000001313 0.000001134 13 6 -0.000000087 0.000000690 -0.000000069 14 6 -0.000000269 0.000001019 -0.000003207 15 6 0.000000290 -0.000001184 -0.000001890 16 6 0.000000570 -0.000000483 0.000000107 17 6 -0.000000450 0.000002534 0.000000576 18 6 0.000000302 -0.000001133 -0.000001605 19 6 -0.000000466 -0.000000137 -0.000000315 20 6 -0.000000359 0.000002830 0.000000638 21 6 0.000000770 -0.000001346 0.000004237 22 6 0.000000722 -0.000003469 -0.000002257 23 6 0.000000085 0.000001502 0.000000739 24 6 0.000000145 -0.000000967 -0.000001576 25 6 0.000000389 0.000001142 0.000006485 26 6 0.000000288 -0.000001601 -0.000002237 27 6 -0.000000201 0.000000933 -0.000000944 28 6 -0.000000248 -0.000001259 -0.000001595 29 6 -0.000000329 0.000001436 -0.000000356 30 6 -0.000000211 0.000000675 -0.000001210 31 6 0.000000464 0.000001617 -0.000000947 32 1 0.000000340 -0.000001510 -0.000002059 33 1 0.000000360 -0.000001502 0.000001638 34 1 0.000000359 -0.000002473 0.000001050 35 1 -0.000000471 0.000002163 -0.000002632 36 1 -0.000000404 0.000001709 -0.000003073 37 1 -0.000000206 0.000000670 -0.000004495 38 1 -0.000000278 0.000001902 0.000001883 39 1 -0.000000310 0.000003517 0.000000863 40 1 0.000000297 -0.000001180 -0.000000123 41 1 -0.000000752 0.000004237 0.000000968 42 1 0.000000450 -0.000002734 0.000003777 43 1 0.000000771 -0.000004372 -0.000002344 44 1 -0.000000179 0.000001599 0.000006590 45 1 0.000000476 -0.000003070 -0.000002467 46 1 -0.000000256 0.000001627 -0.000000461 47 1 0.000000337 -0.000001807 -0.000002090 48 1 -0.000000497 0.000002950 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006590 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000139 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 6.46D-11 DEPred=-1.02D-10 R=-6.34D-01 Trust test=-6.34D-01 RLast= 2.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.93691624D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59751 0.40249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93203 0.00000 0.00000 -0.00000 0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 0.00000 -0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00001 0.00000 0.00001 -2.84318 D6 -0.75744 0.00000 0.00001 0.00000 0.00001 -0.75743 D7 1.35574 -0.00000 0.00000 0.00000 0.00001 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02793 -0.00000 -0.00001 -0.00000 -0.00001 -1.02794 D11 1.05842 -0.00000 -0.00000 -0.00000 -0.00001 1.05841 D12 3.12155 -0.00000 -0.00001 -0.00000 -0.00001 3.12154 D13 1.97339 -0.00000 -0.00001 -0.00000 -0.00001 1.97338 D14 -2.22344 -0.00000 -0.00001 0.00000 -0.00001 -2.22345 D15 -0.16032 -0.00000 -0.00001 0.00000 -0.00001 -0.16032 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00001 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00001 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00001 -0.00842 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 0.00000 -0.00000 0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 -0.00000 0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 -0.00000 0.00000 -0.00000 -2.98702 D33 -2.99199 -0.00000 -0.00000 0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 0.00000 -0.00000 -0.82030 D35 1.22536 -0.00000 -0.00000 0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 -0.00000 0.00000 -0.00000 1.17485 D37 -2.93665 -0.00000 -0.00000 0.00000 -0.00000 -2.93665 D38 -0.89099 -0.00000 -0.00000 0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85399 -0.00000 -0.00000 -0.00000 -0.00001 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00001 -2.96120 D42 -2.99823 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00001 -0.90640 D45 -0.88803 0.00000 -0.00000 0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06360 -0.00000 -0.00001 -0.00000 -0.00001 0.06359 D50 1.14877 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99927 -0.00000 -0.00001 -0.00000 -0.00001 -1.99928 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00001 -0.96993 D53 2.16522 -0.00000 -0.00001 -0.00000 -0.00001 2.16521 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 -0.00001 0.00000 -0.00001 1.93000 D64 -1.22226 -0.00000 -0.00001 0.00000 -0.00001 -1.22227 D65 -2.17094 -0.00000 -0.00001 0.00000 -0.00001 -2.17095 D66 0.95998 -0.00000 -0.00001 0.00000 -0.00001 0.95997 D67 -0.10474 -0.00000 -0.00001 0.00000 -0.00001 -0.10474 D68 3.02618 -0.00000 -0.00001 0.00000 -0.00001 3.02617 D69 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13088 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13139 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13449 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12333 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 -0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92622 -0.00000 -0.00004 0.00000 -0.00004 -2.92626 D90 0.21700 -0.00000 -0.00004 0.00000 -0.00004 0.21696 D91 0.23005 -0.00000 -0.00005 0.00000 -0.00005 0.23000 D92 -2.90992 -0.00000 -0.00004 0.00000 -0.00004 -2.90996 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.040611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701265 2.596200 2 9 0 -3.549680 -0.999942 1.766498 3 9 0 -6.991856 -0.956901 -1.399004 4 8 0 -0.814834 0.236513 -1.265620 5 7 0 -2.119238 2.019140 0.700675 6 7 0 1.555786 -1.052666 0.249857 7 7 0 -1.848967 2.725765 -0.421600 8 7 0 -3.658813 3.572158 0.623460 9 7 0 8.633202 0.990245 -1.670488 10 6 0 -1.514160 -0.222355 -0.134564 11 6 0 -0.878709 -1.580828 0.288851 12 6 0 -1.367232 0.817534 1.004048 13 6 0 -2.998765 -0.433029 -0.467692 14 6 0 -0.818961 -2.561857 -0.886508 15 6 0 0.489515 -1.408362 0.897829 16 6 0 -3.943040 -0.806159 0.487325 17 6 0 -3.470919 -0.247445 -1.767010 18 6 0 2.659046 -0.984249 1.074822 19 6 0 -5.286132 -0.988485 0.208137 20 6 0 -4.810075 -0.419758 -2.100276 21 6 0 -3.203839 2.529774 1.300498 22 6 0 2.417615 -1.300347 2.383224 23 6 0 -5.695391 -0.787375 -1.100667 24 6 0 3.954100 -0.573980 0.498420 25 6 0 -2.799304 3.644588 -0.422010 26 6 0 5.152291 -0.726641 1.207310 27 6 0 3.990538 -0.016961 -0.785789 28 6 0 6.357728 -0.323962 0.655553 29 6 0 5.190577 0.387221 -1.349120 30 6 0 6.379790 0.236090 -0.627255 31 6 0 7.625995 0.652885 -1.204324 32 1 0 -1.530185 -1.997606 1.061721 33 1 0 -0.313088 1.081634 1.107582 34 1 0 -1.735280 0.429398 1.952626 35 1 0 -0.160356 -2.178892 -1.666802 36 1 0 -1.815123 -2.714664 -1.308416 37 1 0 -0.436396 -3.527063 -0.546625 38 1 0 -1.012761 1.183309 -1.366090 39 1 0 -2.758126 0.033424 -2.532435 40 1 0 -5.983028 -1.274997 0.985262 41 1 0 -5.163978 -0.273258 -3.113404 42 1 0 -3.613195 2.120670 2.212728 43 1 0 3.102534 -1.307169 3.218085 44 1 0 -2.866922 4.390546 -1.200639 45 1 0 5.152799 -1.174308 2.194839 46 1 0 3.064255 0.097243 -1.336100 47 1 0 7.280733 -0.446954 1.210448 48 1 0 5.210235 0.820161 -2.342787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755390 4.676627 0.000000 4 O 4.599878 4.266373 6.292665 0.000000 5 N 5.073752 3.506707 6.083410 2.957286 0.000000 6 N 2.560113 5.326234 8.705752 3.094914 4.810928 7 N 5.960638 4.643392 6.400520 2.824566 1.353465 8 N 7.159261 4.714079 5.975944 4.773192 2.188177 9 N 9.348025 12.813912 15.748255 9.486697 11.058753 10 C 3.851063 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107242 6.372496 2.392319 3.829919 12 C 3.663073 2.940685 6.368648 2.407098 1.449622 13 C 5.014812 2.369916 4.133589 2.419614 2.855132 14 C 3.920861 4.115197 6.398685 2.823937 5.019502 15 C 1.745041 4.151685 7.839016 3.014540 4.311871 16 C 5.234252 1.352246 3.588348 3.734388 3.369582 17 C 6.251327 3.613604 3.610506 2.745979 3.613021 18 C 2.534341 6.247154 9.962955 4.363000 5.656176 19 C 6.542590 2.333214 2.343799 4.864677 4.395181 20 C 7.400048 4.108181 2.353821 4.133920 4.586301 21 C 5.942899 3.577101 5.813200 4.189433 1.340483 22 C 1.715558 6.006597 10.146988 5.111235 5.867964 23 C 7.497706 3.587464 1.341106 4.989529 4.889809 24 C 3.981609 7.622084 11.115790 5.148928 6.606861 25 C 7.097836 5.188862 6.301247 4.032960 2.089257 26 C 4.705625 8.724201 12.422810 6.530668 7.789167 27 C 4.968939 8.020929 11.039589 4.835917 6.609436 28 C 6.079611 9.992391 13.521584 7.446522 8.794949 29 C 6.287199 9.382078 12.256461 6.007882 7.765193 30 C 6.759434 10.288450 13.446924 7.222889 8.784996 31 C 8.190468 11.681324 14.707511 8.451314 10.023235 32 H 2.775270 2.360170 6.080139 3.304471 4.075731 33 H 3.334507 3.904184 7.419201 2.568670 2.075251 34 H 3.346100 2.317262 6.386459 3.352840 2.059632 35 H 4.387972 4.966386 6.945097 2.534457 5.202464 36 H 4.787570 3.924800 5.467770 3.116385 5.151488 37 H 3.827526 4.629192 7.092697 3.850282 5.928582 38 H 5.212926 4.584283 6.350683 0.972467 2.488860 39 H 6.458474 4.491685 4.493316 2.328615 3.847628 40 H 6.949000 2.570441 2.608380 5.836211 5.085390 41 H 8.352867 5.191096 2.597629 4.752813 5.391913 42 H 5.822988 3.152994 5.825068 4.845594 2.128032 43 H 2.452442 6.815676 11.105715 6.150799 6.683456 44 H 8.043882 6.190914 6.756451 4.633710 3.130110 45 H 4.439283 8.714759 12.667109 7.041153 8.081656 46 H 4.898204 7.387426 10.111407 3.882228 5.891582 47 H 6.780241 10.858768 14.518130 8.493306 9.731442 48 H 7.108248 9.845563 12.366880 6.148365 8.026294 6 7 8 9 10 6 N 0.000000 7 N 5.130277 0.000000 8 N 6.980016 2.254789 0.000000 9 N 7.612557 10.698020 12.768012 0.000000 10 C 3.203399 2.980922 4.424078 10.334332 0.000000 11 C 2.491434 4.471341 5.864657 10.046187 1.558374 12 C 3.551125 2.430203 3.603352 10.353340 1.548998 13 C 4.652179 3.361866 4.203308 11.780284 1.536037 14 C 3.034536 5.407032 6.926103 10.127954 2.553819 15 C 1.297429 4.929543 6.487641 8.869567 2.546991 16 C 5.509469 4.205445 4.389644 12.885849 2.574302 17 C 5.475756 3.644288 4.509880 12.167619 2.548415 18 C 1.379286 6.027078 7.802558 6.864830 4.411207 19 C 6.842346 5.099640 4.860054 14.184233 3.864217 20 C 6.815269 4.634699 4.967850 13.523851 3.842662 21 C 6.049112 2.199935 1.323611 12.300913 3.533926 22 C 2.314163 6.502334 7.985052 7.766139 4.791678 23 C 7.380642 5.253405 5.111339 14.449679 4.328429 24 C 2.458217 6.738719 8.669633 5.389338 5.515992 25 C 6.440683 1.321883 1.355364 11.802814 4.085029 26 C 3.736021 7.974338 9.821207 4.831787 6.818834 27 C 2.841349 6.461811 8.566232 4.832337 5.546889 28 C 4.873833 8.821051 10.747646 3.509328 7.912094 29 C 4.223944 7.475578 9.609714 3.509784 6.841069 30 C 5.069638 8.599606 10.652099 2.595178 7.922586 31 C 6.470778 9.730590 11.798722 1.159995 9.244071 32 H 3.327951 4.961058 5.978745 10.940140 2.140765 33 H 2.963717 2.720384 4.198924 9.368145 2.164691 34 H 3.990871 3.305023 3.917091 10.997587 2.197736 35 H 2.808400 5.334566 7.110491 9.347198 2.829943 36 H 4.068597 5.512337 6.830480 11.091661 2.771301 37 H 3.275029 6.411618 7.883655 10.194447 3.500352 38 H 3.769390 1.992605 4.082463 9.652695 1.934929 39 H 5.246959 3.539901 4.826339 11.463892 2.713422 40 H 7.577861 5.922484 5.387744 15.027259 4.725764 41 H 7.554749 5.218165 5.569281 13.929847 4.711396 42 H 6.375052 3.227743 2.152829 12.896956 3.924984 43 H 3.356721 7.350458 8.732453 7.730753 5.807834 44 H 7.161901 2.101102 2.150392 12.001485 4.923955 45 H 4.090997 8.430958 10.131273 5.633760 7.126057 46 H 2.472453 5.646697 7.817579 5.649995 4.744229 47 H 5.836492 9.802100 11.669254 3.492063 8.899980 48 H 4.856365 7.560068 9.748443 3.492509 7.154060 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900587 3.870919 2.495299 0.000000 16 C 3.166959 3.088392 1.393893 3.837937 4.492071 17 C 3.567076 3.638467 1.394848 3.628315 4.912650 18 C 3.672787 4.411615 5.890163 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.861004 5.831815 20 C 4.744644 4.798009 2.438514 4.689436 6.168600 21 C 4.829773 2.528393 3.456408 6.032855 5.414048 22 C 3.915460 4.551112 6.182001 4.770533 2.436316 23 C 5.075505 5.073314 2.792492 5.193671 6.529370 24 C 4.941022 5.523454 7.021080 5.352736 3.585954 25 C 5.612395 3.475155 4.082748 6.531269 6.171759 26 C 6.160046 6.702982 8.326557 6.588470 4.722499 27 C 5.225907 5.710131 7.008899 5.442235 4.126467 28 C 7.353925 7.816615 9.424306 7.674047 5.972483 29 C 6.587291 6.980503 8.277382 6.710113 5.511160 30 C 7.538319 7.938236 9.403749 7.727726 6.302813 31 C 8.919026 9.261865 10.705483 9.041728 7.719918 32 H 1.093368 2.820442 2.635096 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184176 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072405 35 H 2.167554 4.191486 3.541535 1.090542 2.755609 36 H 2.171109 4.245529 2.704382 1.092563 3.447506 37 H 2.163675 4.706014 4.018086 1.092474 2.726289 38 H 3.224478 2.424252 2.713648 3.780718 3.754853 39 H 3.754687 3.880222 2.130411 3.633857 4.938889 40 H 5.160677 5.067999 3.424296 5.641553 6.474507 41 H 5.625710 5.706007 3.422494 5.392210 7.024275 42 H 4.987966 2.864162 3.752807 6.272087 5.569134 43 H 4.950313 5.421728 7.181568 5.813781 3.495954 44 H 6.467525 4.458265 4.880725 7.254566 7.021151 45 H 6.338545 6.920710 8.607356 6.861626 4.845951 46 H 4.582941 5.062922 6.147807 4.727823 3.726469 47 H 8.289241 8.742359 10.415586 8.629895 6.866053 48 H 7.054467 7.379999 8.513176 7.064701 6.144356 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796717 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756218 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146551 6.839057 4.231707 4.779645 22 C 6.655569 7.280652 1.367525 8.010991 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769794 1.475712 9.254078 9.142634 25 C 4.684460 4.172291 7.311649 5.295920 4.835151 26 C 9.124130 9.134329 2.510017 10.489403 10.501573 27 C 8.073743 7.529228 2.484027 9.380211 8.907352 28 C 10.313421 10.123092 3.780479 11.671386 11.503200 29 C 9.392531 8.694766 3.763652 10.680779 10.061237 30 C 10.435009 9.928209 4.269688 11.759728 11.305442 31 C 11.782744 11.147588 5.704848 13.092446 12.514357 32 H 2.751608 3.851134 4.310072 3.981716 4.821360 33 H 4.138240 4.472318 3.619741 5.461278 5.724284 34 H 2.923682 4.160079 4.698834 4.202641 5.157660 35 H 4.564358 3.834105 4.110073 5.586236 4.990224 36 H 3.375664 3.006516 5.356523 4.162634 3.855305 37 H 4.557294 4.631800 4.321661 5.525756 5.585539 38 H 3.997458 2.872340 4.913097 5.045452 4.186700 39 H 3.350802 1.082976 6.587390 3.865986 2.145375 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839261 2.163305 8.902047 3.399868 1.083115 42 H 3.413524 4.633199 7.090582 4.060044 5.146680 43 H 7.572858 8.317721 2.212359 8.918019 9.575064 44 H 5.568931 4.711321 8.037565 6.063926 5.265379 45 H 9.262043 9.535400 2.740323 10.627926 10.875488 46 H 7.296793 6.558429 2.673268 8.561099 7.928198 47 H 11.252779 11.158096 4.654791 12.618399 12.535920 48 H 9.717865 8.765486 4.630822 10.952266 10.099645 21 22 23 24 25 21 C 0.000000 22 C 6.887878 0.000000 23 C 4.793423 8.844292 0.000000 24 C 7.843004 2.537889 9.783419 0.000000 25 C 2.091290 7.716085 5.337621 8.015732 0.000000 26 C 8.968714 3.031561 11.090656 1.400533 9.219012 27 C 7.911859 3.763484 9.721621 1.400282 7.722773 28 C 9.999167 4.411652 12.189206 2.421700 10.038016 29 C 9.059649 4.946473 10.951973 2.422021 8.678028 30 C 10.041074 5.207923 12.127721 2.794161 9.793659 31 C 11.273072 6.619127 13.399418 4.229344 10.874242 32 H 4.832732 4.221098 4.846599 5.693979 5.970467 33 H 3.238945 3.841593 6.110544 4.617470 3.884540 34 H 2.644525 4.519289 5.146418 5.957392 4.136241 35 H 6.343437 4.880624 5.735280 4.918605 6.513560 36 H 6.019891 5.791767 4.337520 6.413354 6.495722 37 H 6.910563 4.657001 5.955660 5.393447 7.551916 38 H 3.704658 5.656270 5.087345 5.588753 3.184480 39 H 4.595846 7.261608 3.369155 7.389789 4.182833 40 H 4.722239 8.516205 2.161390 9.973713 6.026511 41 H 5.584055 9.420637 2.144255 9.811985 5.308936 42 H 1.080325 6.935640 4.875537 8.213644 3.150650 43 H 7.626901 1.079885 9.814545 2.942670 8.520674 44 H 3.135550 8.553167 5.900941 8.605791 1.080411 45 H 9.184415 2.744560 11.344308 2.162202 9.659483 46 H 7.222039 4.025515 8.807348 2.146585 6.913792 47 H 10.899325 5.074801 13.184724 3.404352 11.000581 48 H 9.327001 5.884766 11.093229 3.404991 8.707438 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803825 6.149361 8.073738 7.527828 8.391052 33 H 5.757618 4.828350 6.832263 6.066953 6.965574 34 H 7.023571 6.362637 8.230840 7.672731 8.517483 35 H 6.212389 4.762358 7.163765 5.942924 7.048852 36 H 7.669809 6.423118 8.738886 7.661800 8.736563 37 H 6.492463 5.654711 7.606919 6.901336 7.786412 38 H 6.948248 5.177876 7.789930 6.254234 7.489520 39 H 8.782829 6.971211 9.663839 8.044084 9.336610 40 H 11.151023 10.207414 12.381738 11.535240 12.558777 41 H 11.193727 9.449267 12.122596 10.524531 11.819432 42 H 9.271018 8.448511 10.383657 9.653912 10.558262 43 H 2.929459 4.299325 4.257882 5.300022 5.282868 44 H 9.812828 8.162290 10.524552 8.998441 10.153322 45 H 1.084260 3.402124 2.131747 3.872912 3.385107 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279962 3.311366 0.000000 34 H 9.881788 2.593478 1.778241 0.000000 35 H 8.298199 3.058453 4.283873 4.731155 0.000000 36 H 10.024267 2.492571 4.743947 4.530552 1.775879 37 H 9.105310 2.474347 4.898132 4.856639 1.774418 38 H 8.656536 4.034875 2.572729 3.479123 3.481583 39 H 10.487019 4.307073 4.508512 4.617227 3.520237 40 H 13.918208 4.511742 6.141408 4.678047 6.461732 41 H 12.964788 5.797370 6.571422 6.157464 5.546200 42 H 11.838497 4.756464 3.632031 2.540594 6.742336 43 H 6.622779 5.156423 4.671946 5.293533 5.938727 44 H 11.138735 6.907505 4.774814 5.187907 7.120416 45 H 4.583628 6.828181 6.012265 7.076452 6.644628 46 H 4.597344 5.589885 4.283345 5.827656 3.960842 47 H 2.675813 8.947566 7.746824 9.088857 8.163822 48 H 2.675813 8.060010 6.517708 8.175785 6.188257 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980114 4.815737 0.000000 39 H 3.152692 4.691582 2.393511 0.000000 40 H 4.970415 6.179289 6.022930 4.948349 0.000000 41 H 4.520318 6.286942 4.733635 2.493934 4.298068 42 H 6.245957 7.042938 4.522040 5.253981 4.318951 43 H 6.830344 5.623610 6.644757 8.319435 9.355959 44 H 7.183446 8.308051 3.708322 4.557415 6.825442 45 H 7.949682 6.655087 7.500181 9.294540 11.201780 46 H 5.631689 5.100335 4.219300 5.944359 9.440608 47 H 9.706791 8.492848 8.836195 10.724674 13.291491 48 H 7.932249 7.349081 6.309635 8.009350 11.864010 41 42 43 44 45 41 H 0.000000 42 H 6.041814 0.000000 43 H 10.463840 7.606697 0.000000 44 H 5.539513 4.166573 9.360741 0.000000 45 H 11.637235 9.364820 2.295272 10.335028 0.000000 46 H 8.426144 7.827948 4.765966 7.323226 4.294927 47 H 13.175611 11.237212 4.714650 11.497376 2.454827 48 H 10.460101 10.014837 6.315951 8.904640 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240834535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819667424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2698 1514. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000003553 -0.000002307 2 9 0.000000399 -0.000002295 -0.000000391 3 9 -0.000000371 0.000002003 0.000000440 4 8 -0.000000233 0.000001739 0.000000628 5 7 0.000000185 -0.000000887 0.000003343 6 7 -0.000000069 -0.000000424 -0.000001619 7 7 0.000000136 0.000000613 0.000004092 8 7 0.000000339 -0.000000729 0.000005751 9 7 -0.000000353 0.000001919 -0.000000549 10 6 -0.000000055 0.000000137 0.000000145 11 6 0.000000023 -0.000000343 -0.000001725 12 6 0.000000275 -0.000001365 0.000001471 13 6 -0.000000143 0.000000660 0.000000334 14 6 -0.000000274 0.000001171 -0.000003055 15 6 0.000000251 -0.000001157 -0.000001927 16 6 0.000000138 -0.000000543 -0.000000123 17 6 -0.000000427 0.000002387 0.000000566 18 6 0.000000225 -0.000001548 -0.000001821 19 6 -0.000000024 -0.000000166 -0.000000004 20 6 -0.000000477 0.000002890 0.000000657 21 6 0.000000305 -0.000001691 0.000004161 22 6 0.000000504 -0.000003217 -0.000002103 23 6 -0.000000231 0.000001584 0.000000461 24 6 0.000000124 -0.000000811 -0.000001559 25 6 -0.000000110 0.000000560 0.000005537 26 6 0.000000247 -0.000001745 -0.000002004 27 6 -0.000000185 0.000000850 -0.000000816 28 6 0.000000173 -0.000001075 -0.000001734 29 6 -0.000000318 0.000001615 -0.000000612 30 6 -0.000000163 0.000000580 -0.000000988 31 6 -0.000000168 0.000001393 -0.000000835 32 1 0.000000187 -0.000001390 -0.000002185 33 1 0.000000265 -0.000001460 0.000001609 34 1 0.000000478 -0.000002570 0.000001094 35 1 -0.000000441 0.000002171 -0.000002718 36 1 -0.000000372 0.000001748 -0.000003048 37 1 -0.000000218 0.000000701 -0.000004433 38 1 -0.000000222 0.000001784 0.000001931 39 1 -0.000000606 0.000003355 0.000000800 40 1 0.000000208 -0.000001162 -0.000000185 41 1 -0.000000724 0.000004217 0.000000943 42 1 0.000000590 -0.000002851 0.000003744 43 1 0.000000710 -0.000004373 -0.000002303 44 1 -0.000000124 0.000001623 0.000006577 45 1 0.000000487 -0.000003073 -0.000002636 46 1 -0.000000296 0.000001655 -0.000000455 47 1 0.000000276 -0.000001847 -0.000002160 48 1 -0.000000506 0.000002921 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006577 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000024 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -2.46D-11 DEPred=-5.04D-11 R= 4.87D-01 Trust test= 4.87D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-7.45317771D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987526D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 -0.00000 0.00000 -0.00000 -0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 0.00000 -0.00000 -0.00000 1.97338 D14 -2.22345 -0.00000 0.00000 -0.00000 -0.00000 -2.22345 D15 -0.16032 -0.00000 0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 0.00000 0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17485 0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00000 -0.00000 0.06359 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 0.00000 0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00000 -1.22227 D65 -2.17095 0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95997 0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10474 0.00000 0.00000 0.00000 0.00000 -0.10474 D68 3.02617 0.00000 0.00000 0.00000 0.00000 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92626 -0.00000 0.00000 -0.00000 -0.00000 -2.92626 D90 0.21696 -0.00000 0.00000 -0.00000 -0.00000 0.21696 D91 0.23000 -0.00000 0.00000 -0.00000 -0.00000 0.23000 D92 -2.90996 -0.00000 0.00000 -0.00000 -0.00000 -2.90997 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.022187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701267 2.596201 2 9 0 -3.549681 -0.999946 1.766496 3 9 0 -6.991856 -0.956901 -1.399008 4 8 0 -0.814832 0.236514 -1.265616 5 7 0 -2.119238 2.019139 0.700677 6 7 0 1.555786 -1.052666 0.249858 7 7 0 -1.848962 2.725766 -0.421596 8 7 0 -3.658812 3.572158 0.623458 9 7 0 8.633200 0.990245 -1.670492 10 6 0 -1.514160 -0.222355 -0.134563 11 6 0 -0.878710 -1.580828 0.288853 12 6 0 -1.367234 0.817533 1.004050 13 6 0 -2.998765 -0.433029 -0.467692 14 6 0 -0.818962 -2.561857 -0.886506 15 6 0 0.489514 -1.408362 0.897830 16 6 0 -3.943041 -0.806160 0.487323 17 6 0 -3.470918 -0.247443 -1.767011 18 6 0 2.659046 -0.984249 1.074822 19 6 0 -5.286132 -0.988487 0.208134 20 6 0 -4.810074 -0.419756 -2.100278 21 6 0 -3.203841 2.529773 1.300497 22 6 0 2.417616 -1.300347 2.383225 23 6 0 -5.695391 -0.787375 -1.100669 24 6 0 3.954099 -0.573980 0.498419 25 6 0 -2.799299 3.644589 -0.422009 26 6 0 5.152290 -0.726638 1.207311 27 6 0 3.990537 -0.016964 -0.785790 28 6 0 6.357728 -0.323958 0.655552 29 6 0 5.190575 0.387218 -1.349122 30 6 0 6.379789 0.236090 -0.627257 31 6 0 7.625993 0.652885 -1.204327 32 1 0 -1.530186 -1.997606 1.061723 33 1 0 -0.313090 1.081633 1.107587 34 1 0 -1.735283 0.429397 1.952628 35 1 0 -0.160358 -2.178892 -1.666801 36 1 0 -1.815124 -2.714665 -1.308413 37 1 0 -0.436396 -3.527063 -0.546623 38 1 0 -1.012756 1.183311 -1.366085 39 1 0 -2.758124 0.033427 -2.532435 40 1 0 -5.983029 -1.275000 0.985258 41 1 0 -5.163976 -0.273255 -3.113406 42 1 0 -3.613201 2.120668 2.212725 43 1 0 3.102535 -1.307170 3.218085 44 1 0 -2.866913 4.390548 -1.200637 45 1 0 5.152800 -1.174302 2.194841 46 1 0 3.064253 0.097238 -1.336102 47 1 0 7.280733 -0.446948 1.210447 48 1 0 5.210233 0.820156 -2.342791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599876 4.266373 6.292667 0.000000 5 N 5.073753 3.506710 6.083411 2.957285 0.000000 6 N 2.560113 5.326234 8.705751 3.094911 4.810927 7 N 5.960637 4.643396 6.400526 2.824566 1.353465 8 N 7.159263 4.714084 5.975945 4.773190 2.188177 9 N 9.348026 12.813912 15.748252 9.486693 11.058752 10 C 3.851063 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107241 6.372497 2.392319 3.829919 12 C 3.663074 2.940686 6.368648 2.407097 1.449622 13 C 5.014814 2.369915 4.133590 2.419615 2.855133 14 C 3.920860 4.115193 6.398684 2.823938 5.019502 15 C 1.745041 4.151685 7.839017 3.014538 4.311870 16 C 5.234255 1.352246 3.588348 3.734388 3.369584 17 C 6.251328 3.613604 3.610506 2.745980 3.613020 18 C 2.534341 6.247155 9.962955 4.362997 5.656176 19 C 6.542592 2.333214 2.343800 4.864678 4.395183 20 C 7.400049 4.108181 2.353821 4.133922 4.586301 21 C 5.942902 3.577105 5.813198 4.189431 1.340483 22 C 1.715558 6.006598 10.146989 5.111233 5.867964 23 C 7.497709 3.587463 1.341106 4.989530 4.889810 24 C 3.981609 7.622085 11.115790 5.148925 6.606860 25 C 7.097836 5.188867 6.301251 4.032958 2.089257 26 C 4.705625 8.724202 12.422810 6.530664 7.789165 27 C 4.968939 8.020930 11.039586 4.835913 6.609437 28 C 6.079612 9.992392 13.521583 7.446518 8.794947 29 C 6.287199 9.382078 12.256458 6.007878 7.765193 30 C 6.759434 10.288451 13.446922 7.222886 8.784995 31 C 8.190469 11.681324 14.707508 8.451310 10.023234 32 H 2.775270 2.360168 6.080140 3.304472 4.075730 33 H 3.334507 3.904185 7.419202 2.568669 2.075251 34 H 3.346103 2.317263 6.386458 3.352839 2.059632 35 H 4.387972 4.966383 6.945095 2.534457 5.202464 36 H 4.787569 3.924795 5.467768 3.116388 5.151488 37 H 3.827524 4.629188 7.092696 3.850283 5.928581 38 H 5.212924 4.584285 6.350687 0.972467 2.488858 39 H 6.458475 4.491685 4.493316 2.328617 3.847628 40 H 6.949003 2.570441 2.608380 5.836212 5.085393 41 H 8.352869 5.191095 2.597628 4.752814 5.391913 42 H 5.822994 3.152997 5.825063 4.845592 2.128032 43 H 2.452442 6.815678 11.105717 6.150797 6.683456 44 H 8.043881 6.190919 6.756457 4.633709 3.130110 45 H 4.439284 8.714761 12.667110 7.041150 8.081654 46 H 4.898204 7.387426 10.111404 3.882225 5.891583 47 H 6.780242 10.858769 14.518130 8.493302 9.731439 48 H 7.108248 9.845563 12.366876 6.148362 8.026294 6 7 8 9 10 6 N 0.000000 7 N 5.130273 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612557 10.698014 12.768009 0.000000 10 C 3.203398 2.980923 4.424077 10.334331 0.000000 11 C 2.491434 4.471340 5.864657 10.046187 1.558374 12 C 3.551125 2.430203 3.603352 10.353342 1.548998 13 C 4.652178 3.361869 4.203308 11.780283 1.536038 14 C 3.034536 5.407033 6.926102 10.127953 2.553819 15 C 1.297429 4.929541 6.487640 8.869567 2.546990 16 C 5.509469 4.205450 4.389646 12.885848 2.574302 17 C 5.475755 3.644291 4.509878 12.167616 2.548415 18 C 1.379286 6.027074 7.802558 6.864831 4.411206 19 C 6.842346 5.099645 4.860056 14.184231 3.864217 20 C 6.815268 4.634703 4.967848 13.523847 3.842662 21 C 6.049112 2.199935 1.323611 12.300913 3.533925 22 C 2.314163 6.502330 7.985053 7.766140 4.791678 23 C 7.380641 5.253410 5.111340 14.449676 4.328429 24 C 2.458217 6.738714 8.669632 5.389338 5.515991 25 C 6.440680 1.321883 1.355364 11.802808 4.085029 26 C 3.736021 7.974331 9.821204 4.831787 6.818833 27 C 2.841348 6.461807 8.566232 4.832338 5.546889 28 C 4.873833 8.821044 10.747643 3.509328 7.912093 29 C 4.223943 7.475573 9.609713 3.509784 6.841068 30 C 5.069638 8.599600 10.652096 2.595178 7.922585 31 C 6.470778 9.730584 11.798719 1.159995 9.244070 32 H 3.327951 4.961058 5.978745 10.940140 2.140765 33 H 2.963718 2.720382 4.198923 9.368147 2.164691 34 H 3.990874 3.305023 3.917091 10.997591 2.197736 35 H 2.808401 5.334566 7.110489 9.347198 2.829942 36 H 4.068597 5.512339 6.830479 11.091661 2.771302 37 H 3.275029 6.411619 7.883654 10.194446 3.500352 38 H 3.769385 1.992603 4.082461 9.652689 1.934929 39 H 5.246958 3.539902 4.826336 11.463887 2.713422 40 H 7.577860 5.922489 5.387748 15.027258 4.725764 41 H 7.554748 5.218169 5.569279 13.929842 4.711396 42 H 6.375054 3.227743 2.152829 12.896959 3.924982 43 H 3.356721 7.350454 8.732453 7.730754 5.807834 44 H 7.161897 2.101101 2.150392 12.001476 4.923954 45 H 4.090998 8.430951 10.131270 5.633760 7.126056 46 H 2.472452 5.646695 7.817580 5.649995 4.744228 47 H 5.836493 9.802092 11.669251 3.492063 8.899979 48 H 4.856364 7.560064 9.748442 3.492509 7.154059 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837935 4.492072 17 C 3.567077 3.638467 1.394848 3.628316 4.912651 18 C 3.672787 4.411616 5.890163 4.293273 2.217671 19 C 4.447781 4.387819 2.448943 4.861001 5.831815 20 C 4.744645 4.798009 2.438514 4.689436 6.168600 21 C 4.829773 2.528393 3.456406 6.032854 5.414049 22 C 3.915460 4.551112 6.182002 4.770532 2.436317 23 C 5.075505 5.073314 2.792492 5.193670 6.529370 24 C 4.941022 5.523455 7.021079 5.352736 3.585954 25 C 5.612394 3.475155 4.082749 6.531268 6.171757 26 C 6.160046 6.702982 8.326556 6.588471 4.722500 27 C 5.225906 5.710133 7.008897 5.442234 4.126467 28 C 7.353925 7.816616 9.424305 7.674048 5.972483 29 C 6.587290 6.980505 8.277380 6.710112 5.511159 30 C 7.538319 7.938237 9.403747 7.727725 6.302813 31 C 8.919026 9.261866 10.705481 9.041728 7.719918 32 H 1.093368 2.820441 2.635097 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184176 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072407 35 H 2.167554 4.191487 3.541533 1.090542 2.755609 36 H 2.171109 4.245529 2.704381 1.092563 3.447505 37 H 2.163675 4.706013 4.018086 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780719 3.754850 39 H 3.754688 3.880222 2.130411 3.633859 4.938889 40 H 5.160677 5.067999 3.424297 5.641550 6.474507 41 H 5.625710 5.706007 3.422495 5.392210 7.024275 42 H 4.987966 2.864162 3.752803 6.272084 5.569136 43 H 4.950313 5.421729 7.181569 5.813781 3.495954 44 H 6.467524 4.458264 4.880726 7.254566 7.021149 45 H 6.338546 6.920710 8.607356 6.861628 4.845952 46 H 4.582940 5.062925 6.147805 4.727821 3.726468 47 H 8.289241 8.742359 10.415586 8.629896 6.866054 48 H 7.054466 7.380001 8.513173 7.064699 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796717 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146548 6.839059 4.231707 4.779641 22 C 6.655570 7.280652 1.367525 8.010993 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769793 1.475712 9.254077 9.142633 25 C 4.684464 4.172291 7.311646 5.295924 4.835153 26 C 9.124130 9.134328 2.510017 10.489403 10.501572 27 C 8.073742 7.529225 2.484027 9.380210 8.907349 28 C 10.313421 10.123090 3.780479 11.671386 11.503198 29 C 9.392530 8.694763 3.763652 10.680777 10.061234 30 C 10.435008 9.928206 4.269688 11.759727 11.305439 31 C 11.782743 11.147585 5.704849 13.092445 12.514353 32 H 2.751608 3.851136 4.310072 3.981717 4.821362 33 H 4.138240 4.472319 3.619742 5.461278 5.724284 34 H 2.923682 4.160079 4.698837 4.202640 5.157659 35 H 4.564355 3.834104 4.110074 5.586233 4.990223 36 H 3.375661 3.006518 5.356523 4.162631 3.855305 37 H 4.557292 4.631801 4.321660 5.525754 5.585540 38 H 3.997460 2.872345 4.913092 5.045455 4.186704 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413522 4.633194 7.090586 4.060041 5.146674 43 H 7.572860 8.317721 2.212360 8.918021 9.575065 44 H 5.568935 4.711323 8.037561 6.063932 5.265382 45 H 9.262044 9.535400 2.740323 10.627927 10.875488 46 H 7.296792 6.558426 2.673268 8.561098 7.928195 47 H 11.252779 11.158094 4.654791 12.618399 12.535918 48 H 9.717863 8.765482 4.630822 10.952264 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887881 0.000000 23 C 4.793421 8.844294 0.000000 24 C 7.843004 2.537890 9.783418 0.000000 25 C 2.091291 7.716082 5.337624 8.015728 0.000000 26 C 8.968714 3.031561 11.090656 1.400533 9.219006 27 C 7.911861 3.763484 9.721619 1.400282 7.722770 28 C 9.999167 4.411652 12.189205 2.421700 10.038009 29 C 9.059650 4.946473 10.951970 2.422021 8.678023 30 C 10.041075 5.207923 12.127719 2.794161 9.793653 31 C 11.273072 6.619127 13.399416 4.229344 10.874236 32 H 4.832731 4.221098 4.846600 5.693979 5.970467 33 H 3.238946 3.841592 6.110544 4.617471 3.884539 34 H 2.644526 4.519292 5.146417 5.957395 4.136241 35 H 6.343435 4.880624 5.735278 4.918605 6.513559 36 H 6.019889 5.791767 4.337519 6.413354 6.495723 37 H 6.910562 4.657001 5.955660 5.393446 7.551916 38 H 3.704655 5.656265 5.087349 5.588747 3.184478 39 H 4.595843 7.261607 3.369155 7.389787 4.182832 40 H 4.722241 8.516207 2.161390 9.973713 6.026516 41 H 5.584051 9.420637 2.144255 9.811983 5.308937 42 H 1.080325 6.935644 4.875532 8.213647 3.150650 43 H 7.626903 1.079885 9.814546 2.942671 8.520671 44 H 3.135550 8.553163 5.900946 8.605785 1.080411 45 H 9.184415 2.744560 11.344308 2.162202 9.659476 46 H 7.222042 4.025516 8.807345 2.146585 6.913791 47 H 10.899324 5.074801 13.184723 3.404352 11.000574 48 H 9.327003 5.884766 11.093225 3.404991 8.707435 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803825 6.149360 8.073738 7.527828 8.391052 33 H 5.757618 4.828353 6.832263 6.066957 6.965576 34 H 7.023573 6.362640 8.230843 7.672734 8.517486 35 H 6.212390 4.762357 7.163766 5.942922 7.048852 36 H 7.669810 6.423117 8.738887 7.661799 8.736563 37 H 6.492464 5.654709 7.606919 6.901334 7.786412 38 H 6.948241 5.177870 7.789923 6.254228 7.489513 39 H 8.782827 6.971207 9.663836 8.044080 9.336607 40 H 11.151024 10.207413 12.381738 11.535238 12.558776 41 H 11.193726 9.449264 12.122593 10.524526 11.819428 42 H 9.271021 8.448514 10.383660 9.653915 10.558266 43 H 2.929459 4.299325 4.257882 5.300023 5.282869 44 H 9.812819 8.162284 10.524543 8.998434 10.153314 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279964 3.311364 0.000000 34 H 9.881792 2.593476 1.778241 0.000000 35 H 8.298199 3.058453 4.283874 4.731155 0.000000 36 H 10.024266 2.492571 4.743947 4.530550 1.775879 37 H 9.105310 2.474347 4.898131 4.856639 1.774418 38 H 8.656529 4.034875 2.572727 3.479122 3.481584 39 H 10.487015 4.307075 4.508513 4.617227 3.520237 40 H 13.918207 4.511742 6.141408 4.678046 6.461728 41 H 12.964784 5.797372 6.571423 6.157463 5.546198 42 H 11.838501 4.756463 3.632032 2.540595 6.742334 43 H 6.622781 5.156423 4.671945 5.293536 5.938727 44 H 11.138726 6.907505 4.774812 5.187908 7.120414 45 H 4.583628 6.828183 6.012263 7.076454 6.644631 46 H 4.597344 5.589884 4.283350 5.827660 3.960839 47 H 2.675813 8.947566 7.746824 9.088859 8.163824 48 H 2.675813 8.060009 6.517712 8.175788 6.188255 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815738 0.000000 39 H 3.152695 4.691584 2.393516 0.000000 40 H 4.970411 6.179286 6.022933 4.948349 0.000000 41 H 4.520320 6.286943 4.733640 2.493934 4.298068 42 H 6.245953 7.042937 4.522038 5.253977 4.318950 43 H 6.830344 5.623610 6.644751 8.319435 9.355961 44 H 7.183448 8.308051 3.708321 4.557414 6.825449 45 H 7.949683 6.655090 7.500173 9.294539 11.201781 46 H 5.631686 5.100332 4.219296 5.944356 9.440607 47 H 9.706792 8.492849 8.836188 10.724671 13.291492 48 H 7.932247 7.349078 6.309630 8.009346 11.864008 41 42 43 44 45 41 H 0.000000 42 H 6.041807 0.000000 43 H 10.463840 7.606703 0.000000 44 H 5.539516 4.166574 9.360737 0.000000 45 H 11.637235 9.364823 2.295271 10.335019 0.000000 46 H 8.426140 7.827952 4.765967 7.323223 4.294927 47 H 13.175608 11.237215 4.714651 11.497366 2.454827 48 H 10.460096 10.014841 6.315952 8.904634 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240806262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819639168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3478. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2510 2036. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 -0.000003408 -0.000002285 2 9 0.000000390 -0.000002236 -0.000000377 3 9 -0.000000351 0.000002017 0.000000468 4 8 -0.000000334 0.000001604 0.000000571 5 7 0.000000269 -0.000000864 0.000003336 6 7 0.000000023 -0.000000361 -0.000001607 7 7 -0.000000119 0.000000453 0.000004078 8 7 0.000000197 -0.000000739 0.000005623 9 7 -0.000000378 0.000001932 -0.000000541 10 6 0.000000007 0.000000183 0.000000210 11 6 0.000000025 -0.000000394 -0.000001766 12 6 0.000000236 -0.000001300 0.000001538 13 6 -0.000000093 0.000000649 0.000000194 14 6 -0.000000266 0.000001157 -0.000003079 15 6 0.000000209 -0.000001317 -0.000001883 16 6 0.000000097 -0.000000585 -0.000000061 17 6 -0.000000375 0.000002388 0.000000628 18 6 0.000000208 -0.000001516 -0.000001802 19 6 0.000000039 -0.000000143 0.000000047 20 6 -0.000000481 0.000002869 0.000000659 21 6 0.000000462 -0.000001635 0.000004184 22 6 0.000000546 -0.000003303 -0.000002160 23 6 -0.000000260 0.000001567 0.000000389 24 6 0.000000121 -0.000000796 -0.000001551 25 6 0.000000029 0.000000673 0.000005670 26 6 0.000000271 -0.000001798 -0.000002039 27 6 -0.000000181 0.000000912 -0.000000816 28 6 0.000000154 -0.000001116 -0.000001719 29 6 -0.000000338 0.000001623 -0.000000588 30 6 -0.000000183 0.000000606 -0.000001018 31 6 -0.000000144 0.000001366 -0.000000825 32 1 0.000000195 -0.000001377 -0.000002177 33 1 0.000000293 -0.000001496 0.000001620 34 1 0.000000479 -0.000002544 0.000001079 35 1 -0.000000435 0.000002171 -0.000002722 36 1 -0.000000374 0.000001748 -0.000003052 37 1 -0.000000221 0.000000699 -0.000004439 38 1 -0.000000291 0.000001798 0.000001898 39 1 -0.000000555 0.000003399 0.000000791 40 1 0.000000198 -0.000001161 -0.000000187 41 1 -0.000000718 0.000004221 0.000000939 42 1 0.000000589 -0.000002844 0.000003767 43 1 0.000000710 -0.000004380 -0.000002326 44 1 -0.000000151 0.000001619 0.000006566 45 1 0.000000481 -0.000003074 -0.000002622 46 1 -0.000000288 0.000001646 -0.000000456 47 1 0.000000279 -0.000001834 -0.000002152 48 1 -0.000000501 0.000002920 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006566 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000037 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -3.87D-11 DEPred=-1.02D-12 R= 3.78D+01 Trust test= 3.78D+01 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.91245632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987526D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 -0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35575 0.00000 0.00000 -0.00001 -0.00001 1.35574 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 0.00000 0.00000 0.00001 0.00001 -1.02793 D11 1.05841 0.00000 0.00000 0.00001 0.00001 1.05842 D12 3.12154 0.00000 0.00000 0.00001 0.00001 3.12155 D13 1.97338 0.00000 0.00000 0.00001 0.00001 1.97339 D14 -2.22345 0.00000 0.00000 0.00001 0.00001 -2.22344 D15 -0.16033 0.00000 0.00000 0.00001 0.00001 -0.16031 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25051 0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99199 0.00000 0.00000 0.00001 0.00001 -2.99199 D34 -0.82030 0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17484 -0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93665 0.00000 0.00000 0.00001 0.00001 -2.93665 D38 -0.89100 -0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99823 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90639 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06359 0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99928 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96993 0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16521 0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93001 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17095 0.00000 0.00000 0.00000 0.00000 -2.17094 D66 0.95997 0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10474 0.00000 0.00000 0.00000 0.00000 -0.10474 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02618 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92626 0.00000 0.00000 0.00002 0.00002 -2.92624 D90 0.21696 0.00000 0.00000 0.00002 0.00002 0.21698 D91 0.23000 0.00000 0.00000 0.00002 0.00002 0.23002 D92 -2.90997 0.00000 0.00000 0.00002 0.00002 -2.90994 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.096699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701274 2.596197 2 9 0 -3.549676 -0.999921 1.766504 3 9 0 -6.991861 -0.956902 -1.398990 4 8 0 -0.814836 0.236505 -1.265630 5 7 0 -2.119231 2.019141 0.700664 6 7 0 1.555785 -1.052666 0.249856 7 7 0 -1.848974 2.725758 -0.421619 8 7 0 -3.658802 3.572164 0.623460 9 7 0 8.633201 0.990262 -1.670471 10 6 0 -1.514159 -0.222357 -0.134571 11 6 0 -0.878711 -1.580830 0.288848 12 6 0 -1.367224 0.817536 1.004036 13 6 0 -2.998766 -0.433030 -0.467692 14 6 0 -0.818964 -2.561862 -0.886508 15 6 0 0.489513 -1.408365 0.897826 16 6 0 -3.943039 -0.806148 0.487330 17 6 0 -3.470923 -0.247458 -1.767012 18 6 0 2.659044 -0.984253 1.074821 19 6 0 -5.286132 -0.988475 0.208147 20 6 0 -4.810080 -0.419771 -2.100273 21 6 0 -3.203822 2.529783 1.300499 22 6 0 2.417613 -1.300356 2.383222 23 6 0 -5.695394 -0.787377 -1.100657 24 6 0 3.954098 -0.573981 0.498421 25 6 0 -2.799307 3.644584 -0.422023 26 6 0 5.152291 -0.726664 1.207304 27 6 0 3.990534 -0.016935 -0.785776 28 6 0 6.357729 -0.323980 0.655550 29 6 0 5.190573 0.387251 -1.349103 30 6 0 6.379789 0.236098 -0.627246 31 6 0 7.625993 0.652898 -1.204311 32 1 0 -1.530188 -1.997604 1.061719 33 1 0 -0.313079 1.081636 1.107563 34 1 0 -1.735265 0.429405 1.952619 35 1 0 -0.160356 -2.178901 -1.666803 36 1 0 -1.815126 -2.714667 -1.308417 37 1 0 -0.436402 -3.527068 -0.546623 38 1 0 -1.012766 1.183299 -1.366107 39 1 0 -2.758130 0.033402 -2.532441 40 1 0 -5.983027 -1.274977 0.985276 41 1 0 -5.163985 -0.273281 -3.113401 42 1 0 -3.613166 2.120687 2.212738 43 1 0 3.102532 -1.307180 3.218083 44 1 0 -2.866933 4.390536 -1.200655 45 1 0 5.152801 -1.174353 2.194823 46 1 0 3.064249 0.097286 -1.336080 47 1 0 7.280736 -0.446990 1.210439 48 1 0 5.210230 0.820212 -2.342762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755384 4.676627 0.000000 4 O 4.599884 4.266373 6.292666 0.000000 5 N 5.073757 3.506696 6.083412 2.957288 0.000000 6 N 2.560114 5.326230 8.705751 3.094915 4.810922 7 N 5.960649 4.643377 6.400510 2.824567 1.353465 8 N 7.159263 4.714066 5.975954 4.773199 2.188177 9 N 9.348024 12.813903 15.748261 9.486699 11.058738 10 C 3.851066 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107246 6.372494 2.392319 3.829919 12 C 3.663077 2.940681 6.368650 2.407097 1.449622 13 C 5.014812 2.369915 4.133589 2.419614 2.855133 14 C 3.920858 4.115206 6.398686 2.823935 5.019502 15 C 1.745041 4.151684 7.839014 3.014543 4.311870 16 C 5.234250 1.352246 3.588348 3.734388 3.369577 17 C 6.251325 3.613604 3.610506 2.745979 3.613027 18 C 2.534341 6.247149 9.962954 4.363004 5.656172 19 C 6.542585 2.333214 2.343799 4.864677 4.395177 20 C 7.400044 4.108181 2.353821 4.133921 4.586306 21 C 5.942898 3.577091 5.813214 4.189440 1.340483 22 C 1.715558 6.006592 10.146984 5.111242 5.867966 23 C 7.497702 3.587464 1.341106 4.989529 4.889810 24 C 3.981608 7.622078 11.115791 5.148931 6.606853 25 C 7.097844 5.188846 6.301242 4.032965 2.089257 26 C 4.705624 8.724196 12.422809 6.530674 7.789170 27 C 4.968938 8.020920 11.039591 4.835915 6.609413 28 C 6.079611 9.992386 13.521585 7.446527 8.794947 29 C 6.287198 9.382068 12.256465 6.007881 7.765169 30 C 6.759433 10.288442 13.446927 7.222891 8.784983 31 C 8.190467 11.681316 14.707515 8.451316 10.023221 32 H 2.775269 2.360175 6.080133 3.304471 4.075730 33 H 3.334520 3.904182 7.419203 2.568667 2.075252 34 H 3.346098 2.317260 6.386464 3.352839 2.059632 35 H 4.387969 4.966395 6.945103 2.534456 5.202465 36 H 4.787567 3.924813 5.467771 3.116380 5.151488 37 H 3.827521 4.629201 7.092695 3.850281 5.928581 38 H 5.212937 4.584279 6.350678 0.972467 2.488864 39 H 6.458473 4.491684 4.493316 2.328616 3.847639 40 H 6.948995 2.570442 2.608379 5.836211 5.085384 41 H 8.352864 5.191096 2.597629 4.752813 5.391921 42 H 5.822981 3.152990 5.825093 4.845600 2.128032 43 H 2.452442 6.815670 11.105711 6.150806 6.683459 44 H 8.043892 6.190896 6.756439 4.633714 3.130110 45 H 4.439283 8.714757 12.667106 7.041161 8.081668 46 H 4.898203 7.387414 10.111410 3.882222 5.891547 47 H 6.780241 10.858764 14.518131 8.493313 9.731446 48 H 7.108247 9.845552 12.366885 6.148361 8.026262 6 7 8 9 10 6 N 0.000000 7 N 5.130277 0.000000 8 N 6.980011 2.254789 0.000000 9 N 7.612558 10.698017 12.767995 0.000000 10 C 3.203397 2.980919 4.424081 10.334329 0.000000 11 C 2.491434 4.471339 5.864659 10.046189 1.558373 12 C 3.551116 2.430203 3.603352 10.353324 1.548998 13 C 4.652177 3.361858 4.203314 11.780284 1.536037 14 C 3.034539 5.407029 6.926107 10.127962 2.553819 15 C 1.297429 4.929547 6.487640 8.869567 2.546991 16 C 5.509467 4.205432 4.389640 12.885846 2.574302 17 C 5.475756 3.644285 4.509897 12.167625 2.548415 18 C 1.379286 6.027084 7.802554 6.864830 4.411206 19 C 6.842345 5.099626 4.860053 14.184232 3.864217 20 C 6.815269 4.634693 4.967868 13.523858 3.842662 21 C 6.049103 2.199935 1.323611 12.300891 3.533930 22 C 2.314164 6.502345 7.985051 7.766138 4.791680 23 C 7.380641 5.253395 5.111349 14.449683 4.328429 24 C 2.458217 6.738723 8.669625 5.389338 5.515990 25 C 6.440683 1.321883 1.355364 11.802809 4.085029 26 C 3.736020 7.974353 9.821209 4.831787 6.818835 27 C 2.841351 6.461798 8.566208 4.832338 5.546883 28 C 4.873832 8.821063 10.747644 3.509328 7.912094 29 C 4.223946 7.475564 9.609689 3.509785 6.841063 30 C 5.069639 8.599606 10.652085 2.595178 7.922583 31 C 6.470779 9.730588 11.798706 1.159995 9.244068 32 H 3.327951 4.961055 5.978745 10.940141 2.140764 33 H 2.963706 2.720387 4.198923 9.368124 2.164691 34 H 3.990858 3.305023 3.917090 10.997565 2.197736 35 H 2.808402 5.334565 7.110498 9.347206 2.829944 36 H 4.068599 5.512330 6.830486 11.091669 2.771300 37 H 3.275035 6.411616 7.883658 10.194460 3.500352 38 H 3.769394 1.992606 4.082470 9.652698 1.934928 39 H 5.246959 3.539904 4.826362 11.463900 2.713422 40 H 7.577859 5.922469 5.387737 15.027256 4.725764 41 H 7.554749 5.218163 5.569305 13.929857 4.711396 42 H 6.375039 3.227743 2.152829 12.896925 3.924990 43 H 3.356721 7.350471 8.732451 7.730750 5.807837 44 H 7.161904 2.101101 2.150392 12.001487 4.923954 45 H 4.090994 8.430983 10.131286 5.633760 7.126060 46 H 2.472458 5.646668 7.817544 5.649996 4.744219 47 H 5.836491 9.802119 11.669260 3.492062 8.899982 48 H 4.856368 7.560043 9.748407 3.492510 7.154052 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526743 2.528207 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900584 3.870919 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837943 4.492070 17 C 3.567072 3.638471 1.394848 3.628311 4.912649 18 C 3.672787 4.411608 5.890162 4.293274 2.217670 19 C 4.447781 4.387819 2.448943 4.861009 5.831813 20 C 4.744641 4.798012 2.438514 4.689433 6.168598 21 C 4.829775 2.528393 3.456416 6.032860 5.414045 22 C 3.915460 4.551111 6.182001 4.770531 2.436316 23 C 5.075503 5.073316 2.792492 5.193672 6.529368 24 C 4.941023 5.523444 7.021079 5.352740 3.585954 25 C 5.612395 3.475155 4.082745 6.531269 6.171761 26 C 6.160044 6.702980 8.326557 6.588466 4.722498 27 C 5.225909 5.710109 7.008896 5.442249 4.126468 28 C 7.353924 7.816610 9.424307 7.674046 5.972482 29 C 6.587293 6.980481 8.277380 6.710127 5.511161 30 C 7.538320 7.938221 9.403748 7.727732 6.302813 31 C 8.919028 9.261850 10.705482 9.041736 7.719918 32 H 1.093368 2.820444 2.635092 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184174 2.624547 34 H 2.746428 1.088995 2.863239 4.224681 3.072397 35 H 2.167554 4.191485 3.541539 1.090542 2.755608 36 H 2.171109 4.245529 2.704383 1.092563 3.447506 37 H 2.163675 4.706013 4.018085 1.092474 2.726290 38 H 3.224478 2.424253 2.713645 3.780715 3.754859 39 H 3.754682 3.880227 2.130411 3.633848 4.938888 40 H 5.160679 5.067998 3.424297 5.641560 6.474505 41 H 5.625705 5.706012 3.422494 5.392204 7.024272 42 H 4.987968 2.864161 3.752821 6.272093 5.569127 43 H 4.950313 5.421728 7.181568 5.813779 3.495954 44 H 6.467524 4.458265 4.880718 7.254565 7.021155 45 H 6.338541 6.920716 8.607356 6.861615 4.845948 46 H 4.582946 5.062890 6.147803 4.727846 3.726471 47 H 8.289239 8.742358 10.415588 8.629890 6.866052 48 H 7.054472 7.379970 8.513173 7.064721 6.144358 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630563 6.796718 0.000000 19 C 1.383865 2.783045 7.992306 0.000000 20 C 2.756218 1.390718 8.135580 2.424634 0.000000 21 C 3.512282 4.146569 6.839048 4.231712 4.779664 22 C 6.655565 7.280652 1.367525 8.010987 8.550831 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900557 7.769796 1.475712 9.254075 9.142636 25 C 4.684449 4.172296 7.311653 5.295908 4.835154 26 C 9.124128 9.134331 2.510017 10.489401 10.501575 27 C 8.073738 7.529230 2.484027 9.380208 8.907356 28 C 10.313419 10.123095 3.780478 11.671384 11.503203 29 C 9.392527 8.694769 3.763651 10.680777 10.061242 30 C 10.435005 9.928213 4.269687 11.759726 11.305447 31 C 11.782741 11.147592 5.704848 13.092445 12.514363 32 H 2.751607 3.851127 4.310072 3.981713 4.821352 33 H 4.138240 4.472320 3.619735 5.461278 5.724286 34 H 2.923684 4.160085 4.698820 4.202644 5.157666 35 H 4.564365 3.834105 4.110073 5.586244 4.990226 36 H 3.375673 3.006508 5.356524 4.162642 3.855299 37 H 4.557298 4.631793 4.321664 5.525759 5.585533 38 H 3.997454 2.872338 4.913105 5.045447 4.186696 39 H 3.350802 1.082976 6.587392 3.865986 2.145375 40 H 2.151581 3.865431 8.647423 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413534 4.633222 7.090566 4.060060 5.146707 43 H 7.572854 8.317721 2.212359 8.918014 9.575063 44 H 5.568917 4.711322 8.037573 6.063910 5.265376 45 H 9.262041 9.535401 2.740322 10.627923 10.875488 46 H 7.296787 6.558431 2.673268 8.561096 7.928202 47 H 11.252778 11.158099 4.654791 12.618397 12.535923 48 H 9.717860 8.765490 4.630822 10.952264 10.099652 21 22 23 24 25 21 C 0.000000 22 C 6.887872 0.000000 23 C 4.793437 8.844290 0.000000 24 C 7.842990 2.537889 9.783419 0.000000 25 C 2.091290 7.716093 5.337615 8.015733 0.000000 26 C 8.968710 3.031562 11.090656 1.400533 9.219025 27 C 7.911832 3.763482 9.721622 1.400282 7.722758 28 C 9.999159 4.411652 12.189207 2.421700 10.038026 29 C 9.059619 4.946471 10.951975 2.422021 8.678011 30 C 10.041055 5.207921 12.127723 2.794160 9.793656 31 C 11.273051 6.619125 13.399422 4.229343 10.874238 32 H 4.832733 4.221097 4.846593 5.693979 5.970464 33 H 3.238943 3.841598 6.110545 4.617458 3.884542 34 H 2.644524 4.519280 5.146424 5.957376 4.136241 35 H 6.343443 4.880622 5.735286 4.918607 6.513564 36 H 6.019899 5.791766 4.337522 6.413357 6.495720 37 H 6.910566 4.657000 5.955658 5.393453 7.551916 38 H 3.704664 5.656281 5.087341 5.588760 3.184485 39 H 4.595867 7.261610 3.369155 7.389793 4.182846 40 H 4.722240 8.516200 2.161390 9.973709 6.026495 41 H 5.584078 9.420636 2.144255 9.811988 5.308943 42 H 1.080325 6.935625 4.875561 8.213623 3.150650 43 H 7.626894 1.079885 9.814541 2.942669 8.520683 44 H 3.135550 8.553179 5.900930 8.605798 1.080411 45 H 9.184420 2.744562 11.344306 2.162201 9.659506 46 H 7.222002 4.025513 8.807349 2.146585 6.913762 47 H 10.899323 5.074802 13.184725 3.404352 11.000598 48 H 9.326964 5.884763 11.093232 3.404991 8.707411 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803823 6.149363 8.073737 7.527830 8.391053 33 H 5.757618 4.828320 6.832258 6.066923 6.965556 34 H 7.023561 6.362610 8.230828 7.672704 8.517463 35 H 6.212383 4.762373 7.163762 5.942938 7.048858 36 H 7.669805 6.423130 8.738884 7.661812 8.736568 37 H 6.492458 5.654732 7.606918 6.901357 7.786423 38 H 6.948261 5.177872 7.789941 6.254230 7.489524 39 H 8.782833 6.971216 9.663845 8.044090 9.336617 40 H 11.151020 10.207410 12.381735 11.535236 12.558773 41 H 11.193730 9.449274 12.122601 10.524539 11.819439 42 H 9.271005 8.448477 10.383640 9.653877 10.558235 43 H 2.929460 4.299321 4.257882 5.300019 5.282866 44 H 9.812847 8.162279 10.524569 8.998430 10.153326 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279942 3.311371 0.000000 34 H 9.881767 2.593479 1.778241 0.000000 35 H 8.298206 3.058453 4.283868 4.731153 0.000000 36 H 10.024273 2.492572 4.743945 4.530554 1.775879 37 H 9.105322 2.474346 4.898132 4.856638 1.774418 38 H 8.656539 4.034875 2.572730 3.479125 3.481581 39 H 10.487027 4.307066 4.508514 4.617233 3.520233 40 H 13.918205 4.511741 6.141408 4.678050 6.461741 41 H 12.964797 5.797361 6.571425 6.157471 5.546200 42 H 11.838468 4.756466 3.632026 2.540592 6.742343 43 H 6.622777 5.156422 4.671952 5.293525 5.938724 44 H 11.138737 6.907501 4.774816 5.187907 7.120419 45 H 4.583628 6.828178 6.012276 7.076450 6.644615 46 H 4.597345 5.589889 4.283302 5.827622 3.960869 47 H 2.675813 8.947564 7.746825 9.088849 8.163816 48 H 2.675813 8.060013 6.517670 8.175753 6.188279 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980107 4.815736 0.000000 39 H 3.152677 4.691572 2.393511 0.000000 40 H 4.970427 6.179294 6.022925 4.948348 0.000000 41 H 4.520309 6.286933 4.733633 2.493934 4.298068 42 H 6.245969 7.042943 4.522047 5.254005 4.318962 43 H 6.830343 5.623608 6.644770 8.319438 9.355953 44 H 7.183441 8.308051 3.708326 4.557424 6.825422 45 H 7.949670 6.655072 7.500197 9.294543 11.201776 46 H 5.631709 5.100367 4.219286 5.944364 9.440604 47 H 9.706786 8.492842 8.836209 10.724680 13.291488 48 H 7.932267 7.349110 6.309625 8.009358 11.864007 41 42 43 44 45 41 H 0.000000 42 H 6.041844 0.000000 43 H 10.463840 7.606681 0.000000 44 H 5.539515 4.166574 9.360755 0.000000 45 H 11.637235 9.364816 2.295278 10.335057 0.000000 46 H 8.426151 7.827907 4.765961 7.323200 4.294926 47 H 13.175615 11.237200 4.714652 11.497401 2.454827 48 H 10.460112 10.014796 6.315946 8.904616 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242290665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821123573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3167 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2755 1937. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000569 -0.000003613 -0.000002350 2 9 0.000000381 -0.000002335 -0.000000375 3 9 -0.000000415 0.000002006 0.000000416 4 8 -0.000000284 0.000001760 0.000000570 5 7 0.000000086 -0.000000849 0.000003304 6 7 -0.000000062 -0.000000566 -0.000001589 7 7 0.000000227 0.000000749 0.000004192 8 7 0.000000198 -0.000000860 0.000005595 9 7 -0.000000240 0.000001926 -0.000000651 10 6 -0.000000094 0.000000148 0.000000242 11 6 0.000000059 -0.000000333 -0.000001707 12 6 0.000000262 -0.000001342 0.000001359 13 6 -0.000000140 0.000000672 0.000000305 14 6 -0.000000260 0.000001138 -0.000003075 15 6 0.000000190 -0.000001091 -0.000001907 16 6 0.000000257 -0.000000497 -0.000000060 17 6 -0.000000501 0.000002446 0.000000500 18 6 0.000000320 -0.000001442 -0.000001717 19 6 -0.000000173 -0.000000209 -0.000000108 20 6 -0.000000435 0.000002899 0.000000659 21 6 0.000000337 -0.000001785 0.000004171 22 6 0.000000502 -0.000003207 -0.000002151 23 6 -0.000000148 0.000001560 0.000000551 24 6 0.000000052 -0.000000848 -0.000001570 25 6 0.000000060 0.000000563 0.000005620 26 6 0.000000322 -0.000001657 -0.000002005 27 6 -0.000000157 0.000000825 -0.000000881 28 6 0.000000117 -0.000000920 -0.000002004 29 6 0.000000032 0.000001497 -0.000000441 30 6 0.000000079 0.000000666 -0.000001165 31 6 -0.000000763 0.000001235 -0.000000507 32 1 0.000000219 -0.000001434 -0.000002138 33 1 0.000000294 -0.000001484 0.000001609 34 1 0.000000456 -0.000002574 0.000001079 35 1 -0.000000450 0.000002166 -0.000002704 36 1 -0.000000377 0.000001738 -0.000003048 37 1 -0.000000211 0.000000695 -0.000004443 38 1 -0.000000207 0.000001827 0.000001941 39 1 -0.000000566 0.000003416 0.000000827 40 1 0.000000239 -0.000001194 -0.000000173 41 1 -0.000000730 0.000004246 0.000000968 42 1 0.000000516 -0.000002864 0.000003738 43 1 0.000000715 -0.000004359 -0.000002315 44 1 -0.000000122 0.000001660 0.000006592 45 1 0.000000466 -0.000003007 -0.000002554 46 1 -0.000000312 0.000001585 -0.000000490 47 1 0.000000223 -0.000001780 -0.000002110 48 1 -0.000000531 0.000002826 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006592 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000138 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -2.05D-11 DEPred=-9.10D-12 R= 2.25D+00 Trust test= 2.25D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-5.54636529D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13570 0.86430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 0.00000 2.11332 A38 2.18402 -0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 -0.00000 0.00000 -0.00000 0.00000 1.92095 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00001 -0.00000 0.00001 -2.84319 D6 -0.75744 0.00000 0.00001 -0.00000 0.00001 -0.75744 D7 1.35574 -0.00000 0.00001 -0.00000 0.00000 1.35575 D8 3.03744 0.00000 -0.00000 0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02793 -0.00000 -0.00001 0.00000 -0.00000 -1.02794 D11 1.05842 -0.00000 -0.00001 0.00000 -0.00000 1.05842 D12 3.12155 -0.00000 -0.00001 0.00000 -0.00000 3.12154 D13 1.97339 -0.00000 -0.00001 0.00000 -0.00001 1.97338 D14 -2.22344 -0.00000 -0.00001 0.00000 -0.00001 -2.22345 D15 -0.16031 -0.00000 -0.00001 0.00000 -0.00001 -0.16032 D16 -0.01599 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 0.00000 -3.02902 D19 0.11910 -0.00000 0.00000 -0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 0.00000 -0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 -0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00001 0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00001 0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 -0.00001 0.00000 -0.00000 -2.98702 D33 -2.99199 -0.00000 -0.00001 0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00001 0.00000 -0.00000 -0.82030 D35 1.22536 -0.00000 -0.00001 0.00000 -0.00000 1.22535 D36 1.17485 0.00000 -0.00000 0.00000 -0.00000 1.17485 D37 -2.93665 -0.00000 -0.00001 0.00000 -0.00000 -2.93665 D38 -0.89099 -0.00000 -0.00000 0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 0.00000 -0.00000 -2.96120 D42 -2.99823 0.00000 -0.00000 0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 -0.00000 0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00000 0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 -0.00001 0.00000 -0.00000 0.06359 D50 1.14877 -0.00000 -0.00001 0.00000 -0.00000 1.14877 D51 -1.99927 -0.00000 -0.00001 0.00000 -0.00001 -1.99928 D52 -0.96993 0.00000 -0.00001 0.00000 -0.00000 -0.96993 D53 2.16521 -0.00000 -0.00001 0.00000 -0.00001 2.16521 D54 1.11856 -0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 D64 -1.22226 -0.00000 -0.00000 -0.00000 -0.00001 -1.22226 D65 -2.17094 -0.00000 -0.00000 -0.00000 -0.00000 -2.17095 D66 0.95997 -0.00000 -0.00001 0.00000 -0.00001 0.95997 D67 -0.10474 -0.00000 -0.00000 -0.00000 -0.00001 -0.10474 D68 3.02618 -0.00000 -0.00001 0.00000 -0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00410 0.00000 0.00000 -0.00000 0.00000 0.00410 D89 -2.92624 -0.00000 -0.00002 -0.00000 -0.00002 -2.92627 D90 0.21698 -0.00000 -0.00002 -0.00000 -0.00002 0.21695 D91 0.23002 -0.00000 -0.00002 -0.00000 -0.00002 0.23000 D92 -2.90994 -0.00000 -0.00002 -0.00000 -0.00002 -2.90997 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.857461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701269 2.596198 2 9 0 -3.549678 -0.999938 1.766498 3 9 0 -6.991858 -0.956899 -1.399000 4 8 0 -0.814835 0.236513 -1.265623 5 7 0 -2.119238 2.019139 0.700674 6 7 0 1.555786 -1.052666 0.249856 7 7 0 -1.848971 2.725763 -0.421603 8 7 0 -3.658812 3.572158 0.623464 9 7 0 8.633203 0.990248 -1.670483 10 6 0 -1.514160 -0.222355 -0.134566 11 6 0 -0.878709 -1.580828 0.288848 12 6 0 -1.367230 0.817534 1.004045 13 6 0 -2.998765 -0.433029 -0.467692 14 6 0 -0.818962 -2.561857 -0.886510 15 6 0 0.489515 -1.408363 0.897827 16 6 0 -3.943040 -0.806157 0.487326 17 6 0 -3.470921 -0.247446 -1.767011 18 6 0 2.659046 -0.984251 1.074821 19 6 0 -5.286132 -0.988483 0.208139 20 6 0 -4.810077 -0.419759 -2.100275 21 6 0 -3.203835 2.529775 1.300502 22 6 0 2.417615 -1.300350 2.383223 23 6 0 -5.695392 -0.787374 -1.100664 24 6 0 3.954100 -0.573981 0.498420 25 6 0 -2.799308 3.644586 -0.422011 26 6 0 5.152290 -0.726639 1.207313 27 6 0 3.990540 -0.016964 -0.785790 28 6 0 6.357728 -0.323958 0.655556 29 6 0 5.190578 0.387218 -1.349120 30 6 0 6.379791 0.236090 -0.627253 31 6 0 7.625996 0.652887 -1.204321 32 1 0 -1.530186 -1.997606 1.061719 33 1 0 -0.313086 1.081635 1.107577 34 1 0 -1.735275 0.429399 1.952625 35 1 0 -0.160356 -2.178893 -1.666804 36 1 0 -1.815123 -2.714663 -1.308419 37 1 0 -0.436397 -3.527064 -0.546628 38 1 0 -1.012762 1.183308 -1.366094 39 1 0 -2.758127 0.033421 -2.532437 40 1 0 -5.983027 -1.274993 0.985265 41 1 0 -5.163981 -0.273260 -3.113403 42 1 0 -3.613187 2.120673 2.212735 43 1 0 3.102533 -1.307174 3.218084 44 1 0 -2.866929 4.390543 -1.200640 45 1 0 5.152798 -1.174303 2.194843 46 1 0 3.064257 0.097238 -1.336102 47 1 0 7.280732 -0.446948 1.210453 48 1 0 5.210238 0.820156 -2.342788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755388 4.676627 0.000000 4 O 4.599879 4.266373 6.292665 0.000000 5 N 5.073753 3.506704 6.083409 2.957287 0.000000 6 N 2.560113 5.326233 8.705752 3.094915 4.810927 7 N 5.960641 4.643387 6.400514 2.824566 1.353465 8 N 7.159261 4.714075 5.975944 4.773195 2.188177 9 N 9.348025 12.813910 15.748258 9.486699 11.058752 10 C 3.851063 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107243 6.372496 2.392319 3.829919 12 C 3.663074 2.940684 6.368648 2.407097 1.449622 13 C 5.014812 2.369915 4.133589 2.419614 2.855132 14 C 3.920860 4.115198 6.398686 2.823936 5.019502 15 C 1.745041 4.151684 7.839016 3.014541 4.311871 16 C 5.234251 1.352246 3.588348 3.734388 3.369580 17 C 6.251326 3.613604 3.610506 2.745979 3.613021 18 C 2.534341 6.247153 9.962955 4.363002 5.656176 19 C 6.542588 2.333214 2.343799 4.864677 4.395179 20 C 7.400047 4.108181 2.353821 4.133920 4.586301 21 C 5.942897 3.577099 5.813203 4.189436 1.340483 22 C 1.715558 6.006595 10.146987 5.111238 5.867965 23 C 7.497705 3.587464 1.341106 4.989529 4.889807 24 C 3.981609 7.622083 11.115791 5.148930 6.606860 25 C 7.097838 5.188857 6.301242 4.032961 2.089257 26 C 4.705624 8.724198 12.422810 6.530670 7.789165 27 C 4.968939 8.020929 11.039591 4.835919 6.609438 28 C 6.079611 9.992389 13.521585 7.446523 8.794947 29 C 6.287199 9.382077 12.256463 6.007884 7.765193 30 C 6.759434 10.288449 13.446926 7.222891 8.784995 31 C 8.190469 11.681322 14.707514 8.451316 10.023234 32 H 2.775269 2.360171 6.080138 3.304471 4.075730 33 H 3.334511 3.904184 7.419201 2.568669 2.075251 34 H 3.346098 2.317262 6.386460 3.352839 2.059632 35 H 4.387971 4.966388 6.945100 2.534457 5.202465 36 H 4.787569 3.924803 5.467771 3.116384 5.151487 37 H 3.827525 4.629194 7.092697 3.850282 5.928581 38 H 5.212929 4.584282 6.350682 0.972467 2.488861 39 H 6.458474 4.491684 4.493316 2.328616 3.847630 40 H 6.948998 2.570441 2.608380 5.836211 5.085388 41 H 8.352867 5.191096 2.597629 4.752813 5.391914 42 H 5.822985 3.152995 5.825075 4.845596 2.128032 43 H 2.452442 6.815674 11.105714 6.150802 6.683457 44 H 8.043884 6.190908 6.756443 4.633711 3.130110 45 H 4.439283 8.714756 12.667109 7.041155 8.081653 46 H 4.898205 7.387426 10.111409 3.882230 5.891585 47 H 6.780241 10.858765 14.518131 8.493308 9.731439 48 H 7.108248 9.845563 12.366883 6.148367 8.026296 6 7 8 9 10 6 N 0.000000 7 N 5.130278 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612557 10.698023 12.768011 0.000000 10 C 3.203399 2.980921 4.424079 10.334332 0.000000 11 C 2.491434 4.471340 5.864658 10.046188 1.558374 12 C 3.551123 2.430203 3.603352 10.353338 1.548998 13 C 4.652179 3.361862 4.203309 11.780285 1.536037 14 C 3.034537 5.407031 6.926104 10.127956 2.553819 15 C 1.297429 4.929545 6.487641 8.869567 2.546991 16 C 5.509469 4.205440 4.389642 12.885849 2.574302 17 C 5.475757 3.644285 4.509883 12.167622 2.548415 18 C 1.379286 6.027081 7.802558 6.864831 4.411207 19 C 6.842346 5.099634 4.860052 14.184234 3.864217 20 C 6.815270 4.634694 4.967853 13.523854 3.842662 21 C 6.049110 2.199935 1.323611 12.300910 3.533927 22 C 2.314163 6.502338 7.985052 7.766139 4.791679 23 C 7.380642 5.253400 5.111340 14.449681 4.328429 24 C 2.458217 6.738723 8.669633 5.389338 5.515992 25 C 6.440685 1.321883 1.355364 11.802818 4.085029 26 C 3.736021 7.974340 9.821204 4.831787 6.818834 27 C 2.841349 6.461817 8.566235 4.832338 5.546890 28 C 4.873833 8.821054 10.747643 3.509328 7.912094 29 C 4.223944 7.475583 9.609716 3.509784 6.841070 30 C 5.069638 8.599610 10.652098 2.595178 7.922586 31 C 6.470779 9.730594 11.798722 1.159995 9.244072 32 H 3.327951 4.961057 5.978745 10.940140 2.140764 33 H 2.963715 2.720385 4.198923 9.368141 2.164691 34 H 3.990867 3.305023 3.917091 10.997582 2.197736 35 H 2.808401 5.334566 7.110493 9.347200 2.829943 36 H 4.068598 5.512333 6.830481 11.091663 2.771301 37 H 3.275031 6.411617 7.883655 10.194450 3.500352 38 H 3.769392 1.992605 4.082466 9.652698 1.934928 39 H 5.246960 3.539899 4.826344 11.463895 2.713422 40 H 7.577860 5.922478 5.387740 15.027259 4.725764 41 H 7.554750 5.218161 5.569286 13.929851 4.711396 42 H 6.375049 3.227743 2.152829 12.896950 3.924986 43 H 3.356721 7.350463 8.732453 7.730753 5.807835 44 H 7.161904 2.101101 2.150392 12.001492 4.923954 45 H 4.090998 8.430960 10.131269 5.633760 7.126056 46 H 2.472453 5.646704 7.817584 5.649995 4.744230 47 H 5.836493 9.802102 11.669251 3.492063 8.899980 48 H 4.856365 7.560074 9.748447 3.492509 7.154061 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166959 3.088392 1.393893 3.837939 4.492071 17 C 3.567075 3.638468 1.394848 3.628314 4.912651 18 C 3.672788 4.411614 5.890163 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861005 5.831814 20 C 4.744644 4.798009 2.438514 4.689436 6.168600 21 C 4.829774 2.528393 3.456410 6.032857 5.414047 22 C 3.915460 4.551112 6.182001 4.770533 2.436317 23 C 5.075505 5.073314 2.792492 5.193672 6.529370 24 C 4.941023 5.523452 7.021081 5.352737 3.585954 25 C 5.612395 3.475155 4.082746 6.531268 6.171760 26 C 6.160046 6.702979 8.326557 6.588472 4.722500 27 C 5.225907 5.710131 7.008900 5.442235 4.126467 28 C 7.353925 7.816612 9.424306 7.674049 5.972483 29 C 6.587291 6.980502 8.277383 6.710114 5.511160 30 C 7.538320 7.938233 9.403750 7.727727 6.302813 31 C 8.919027 9.261862 10.705484 9.041730 7.719918 32 H 1.093368 2.820442 2.635095 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184176 2.624548 34 H 2.746429 1.088995 2.863237 4.224681 3.072402 35 H 2.167554 4.191486 3.541536 1.090542 2.755609 36 H 2.171109 4.245529 2.704382 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224478 2.424252 2.713647 3.780717 3.754854 39 H 3.754686 3.880223 2.130411 3.633856 4.938890 40 H 5.160678 5.067998 3.424296 5.641554 6.474506 41 H 5.625709 5.706008 3.422494 5.392209 7.024275 42 H 4.987967 2.864162 3.752812 6.272089 5.569132 43 H 4.950313 5.421728 7.181568 5.813780 3.495954 44 H 6.467524 4.458264 4.880721 7.254565 7.021153 45 H 6.338545 6.920707 8.607355 6.861629 4.845952 46 H 4.582941 5.062923 6.147809 4.727822 3.726469 47 H 8.289242 8.742355 10.415586 8.629898 6.866054 48 H 7.054468 7.379999 8.513177 7.064701 6.144356 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630566 6.796718 0.000000 19 C 1.383866 2.783045 7.992309 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512281 4.146556 6.839055 4.231708 4.779649 22 C 6.655567 7.280652 1.367525 8.010990 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900559 7.769796 1.475712 9.254077 9.142636 25 C 4.684456 4.172290 7.311652 5.295914 4.835149 26 C 9.124129 9.134330 2.510017 10.489402 10.501575 27 C 8.073743 7.529230 2.484027 9.380211 8.907355 28 C 10.313420 10.123093 3.780479 11.671385 11.503202 29 C 9.392532 8.694769 3.763652 10.680780 10.061240 30 C 10.435008 9.928211 4.269688 11.759728 11.305445 31 C 11.782744 11.147590 5.704849 13.092447 12.514360 32 H 2.751608 3.851133 4.310072 3.981715 4.821358 33 H 4.138240 4.472318 3.619741 5.461278 5.724284 34 H 2.923683 4.160081 4.698830 4.202642 5.157662 35 H 4.564359 3.834106 4.110074 5.586239 4.990226 36 H 3.375666 3.006515 5.356524 4.162636 3.855304 37 H 4.557295 4.631799 4.321662 5.525757 5.585538 38 H 3.997457 2.872340 4.913100 5.045451 4.186699 39 H 3.350802 1.082976 6.587392 3.865986 2.145375 40 H 2.151581 3.865431 8.647426 1.082440 3.409956 41 H 3.839261 2.163305 8.902049 3.399868 1.083115 42 H 3.413528 4.633206 7.090578 4.060049 5.146688 43 H 7.572857 8.317721 2.212360 8.918017 9.575064 44 H 5.568925 4.711319 8.037569 6.063919 5.265374 45 H 9.262041 9.535401 2.740323 10.627924 10.875489 46 H 7.296794 6.558432 2.673268 8.561101 7.928201 47 H 11.252778 11.158097 4.654791 12.618398 12.535922 48 H 9.717866 8.765489 4.630823 10.952268 10.099649 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793426 8.844292 0.000000 24 C 7.843001 2.537889 9.783420 0.000000 25 C 2.091290 7.716088 5.337616 8.015735 0.000000 26 C 8.968709 3.031561 11.090656 1.400533 9.219013 27 C 7.911859 3.763484 9.721623 1.400282 7.722779 28 C 9.999162 4.411651 12.189207 2.421700 10.038018 29 C 9.059648 4.946473 10.951975 2.422021 8.678033 30 C 10.041072 5.207923 12.127723 2.794161 9.793662 31 C 11.273069 6.619127 13.399421 4.229344 10.874246 32 H 4.832732 4.221098 4.846598 5.693979 5.970465 33 H 3.238944 3.841595 6.110544 4.617468 3.884540 34 H 2.644525 4.519285 5.146420 5.957388 4.136241 35 H 6.343439 4.880624 5.735283 4.918606 6.513561 36 H 6.019893 5.791767 4.337521 6.413355 6.495721 37 H 6.910564 4.657001 5.955660 5.393448 7.551916 38 H 3.704660 5.656273 5.087344 5.588756 3.184482 39 H 4.595852 7.261609 3.369155 7.389792 4.182835 40 H 4.722239 8.516203 2.161390 9.973712 6.026504 41 H 5.584060 9.420637 2.144255 9.811987 5.308935 42 H 1.080325 6.935635 4.875544 8.213638 3.150649 43 H 7.626898 1.079885 9.814544 2.942671 8.520677 44 H 3.135550 8.553171 5.900934 8.605796 1.080411 45 H 9.184409 2.744559 11.344308 2.162202 9.659482 46 H 7.222042 4.025516 8.807350 2.146585 6.913800 47 H 10.899319 5.074800 13.184725 3.404352 11.000582 48 H 9.327003 5.884766 11.093232 3.404991 8.707445 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803825 6.149360 8.073738 7.527828 8.391052 33 H 5.757615 4.828348 6.832260 6.066951 6.965571 34 H 7.023565 6.362634 8.230834 7.672727 8.517478 35 H 6.212391 4.762358 7.163767 5.942924 7.048853 36 H 7.669811 6.423118 8.738888 7.661800 8.736564 37 H 6.492466 5.654712 7.606922 6.901337 7.786415 38 H 6.948250 5.177879 7.789932 6.254237 7.489523 39 H 8.782831 6.971214 9.663842 8.044087 9.336614 40 H 11.151022 10.207414 12.381737 11.535240 12.558776 41 H 11.193729 9.449270 12.122598 10.524534 11.819435 42 H 9.271010 8.448508 10.383649 9.653909 10.558257 43 H 2.929458 4.299325 4.257881 5.300023 5.282868 44 H 9.812831 8.162297 10.524556 8.998449 10.153329 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279958 3.311368 0.000000 34 H 9.881783 2.593478 1.778241 0.000000 35 H 8.298201 3.058453 4.283872 4.731154 0.000000 36 H 10.024268 2.492571 4.743946 4.530552 1.775879 37 H 9.105313 2.474347 4.898132 4.856639 1.774418 38 H 8.656538 4.034875 2.572728 3.479123 3.481583 39 H 10.487023 4.307072 4.508512 4.617229 3.520237 40 H 13.918208 4.511742 6.141408 4.678048 6.461734 41 H 12.964792 5.797368 6.571422 6.157466 5.546201 42 H 11.838491 4.756464 3.632029 2.540594 6.742338 43 H 6.622780 5.156422 4.671948 5.293530 5.938726 44 H 11.138741 6.907503 4.774814 5.187907 7.120416 45 H 4.583628 6.828182 6.012262 7.076446 6.644631 46 H 4.597344 5.589885 4.283345 5.827655 3.960841 47 H 2.675813 8.947566 7.746820 9.088850 8.163825 48 H 2.675813 8.060010 6.517706 8.175782 6.188257 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980112 4.815737 0.000000 39 H 3.152688 4.691580 2.393511 0.000000 40 H 4.970418 6.179290 6.022929 4.948349 0.000000 41 H 4.520317 6.286940 4.733635 2.493934 4.298068 42 H 6.245961 7.042940 4.522043 5.253989 4.318955 43 H 6.830344 5.623610 6.644760 8.319437 9.355957 44 H 7.183443 8.308051 3.708323 4.557415 6.825433 45 H 7.949684 6.655092 7.500182 9.294542 11.201777 46 H 5.631687 5.100334 4.219304 5.944362 9.440609 47 H 9.706793 8.492852 8.836197 10.724676 13.291489 48 H 7.932248 7.349082 6.309638 8.009355 11.864011 41 42 43 44 45 41 H 0.000000 42 H 6.041822 0.000000 43 H 10.463840 7.606691 0.000000 44 H 5.539509 4.166573 9.360747 0.000000 45 H 11.637237 9.364810 2.295270 10.335030 0.000000 46 H 8.426147 7.827948 4.765968 7.323236 4.294927 47 H 13.175613 11.237202 4.714649 11.497379 2.454827 48 H 10.460106 10.014836 6.315952 8.904650 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240889502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819722399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3610. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3190 2896. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3610. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3060 377. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000582 -0.000003563 -0.000002295 2 9 0.000000396 -0.000002292 -0.000000396 3 9 -0.000000344 0.000002004 0.000000452 4 8 -0.000000215 0.000001684 0.000000624 5 7 0.000000198 -0.000000858 0.000003316 6 7 0.000000069 -0.000000417 -0.000001653 7 7 0.000000061 0.000000675 0.000004125 8 7 0.000000340 -0.000000728 0.000005745 9 7 -0.000000293 0.000001940 -0.000000583 10 6 -0.000000043 0.000000174 0.000000112 11 6 0.000000030 -0.000000378 -0.000001743 12 6 0.000000268 -0.000001352 0.000001492 13 6 -0.000000123 0.000000670 0.000000326 14 6 -0.000000264 0.000001166 -0.000003059 15 6 0.000000129 -0.000001182 -0.000001863 16 6 0.000000104 -0.000000544 -0.000000037 17 6 -0.000000466 0.000002390 0.000000512 18 6 0.000000299 -0.000001519 -0.000001768 19 6 -0.000000014 -0.000000170 0.000000007 20 6 -0.000000463 0.000002884 0.000000668 21 6 0.000000258 -0.000001711 0.000004178 22 6 0.000000494 -0.000003205 -0.000002197 23 6 -0.000000262 0.000001585 0.000000419 24 6 0.000000065 -0.000000809 -0.000001561 25 6 -0.000000028 0.000000529 0.000005499 26 6 0.000000223 -0.000001762 -0.000002018 27 6 -0.000000167 0.000000848 -0.000000774 28 6 0.000000183 -0.000001057 -0.000001793 29 6 -0.000000269 0.000001613 -0.000000580 30 6 -0.000000096 0.000000614 -0.000001044 31 6 -0.000000357 0.000001328 -0.000000741 32 1 0.000000185 -0.000001397 -0.000002161 33 1 0.000000306 -0.000001486 0.000001616 34 1 0.000000468 -0.000002582 0.000001100 35 1 -0.000000435 0.000002173 -0.000002727 36 1 -0.000000371 0.000001749 -0.000003045 37 1 -0.000000216 0.000000702 -0.000004431 38 1 -0.000000258 0.000001803 0.000001934 39 1 -0.000000583 0.000003372 0.000000802 40 1 0.000000206 -0.000001164 -0.000000185 41 1 -0.000000714 0.000004217 0.000000957 42 1 0.000000593 -0.000002857 0.000003742 43 1 0.000000702 -0.000004369 -0.000002318 44 1 -0.000000131 0.000001635 0.000006579 45 1 0.000000488 -0.000003070 -0.000002633 46 1 -0.000000296 0.000001648 -0.000000461 47 1 0.000000269 -0.000001838 -0.000002153 48 1 -0.000000508 0.000002909 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006579 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000022 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -1.23D-11 DEPred=-6.86D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-8.13391328D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11332 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84319 0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75744 0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00000 -0.00000 -1.02794 D11 1.05842 -0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 0.00000 -0.00001 -0.00001 1.97338 D14 -2.22345 -0.00000 0.00000 -0.00001 -0.00001 -2.22345 D15 -0.16032 -0.00000 0.00000 -0.00001 -0.00001 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 0.00000 -0.00000 -0.00000 -2.98702 D33 -2.99199 -0.00000 0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 0.00000 -0.00000 -0.00000 1.22535 D36 1.17485 0.00000 0.00000 -0.00000 -0.00000 1.17485 D37 -2.93665 -0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00000 -0.00000 0.06359 D50 1.14877 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 0.00000 0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22226 0.00000 0.00000 0.00000 0.00000 -1.22226 D65 -2.17095 0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95997 0.00000 0.00000 -0.00000 -0.00000 0.95997 D67 -0.10474 0.00000 0.00000 0.00000 0.00000 -0.10474 D68 3.02617 -0.00000 0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92627 -0.00000 0.00000 -0.00001 -0.00001 -2.92627 D90 0.21695 -0.00000 0.00000 -0.00001 -0.00001 0.21695 D91 0.23000 -0.00000 0.00000 -0.00001 -0.00001 0.22999 D92 -2.90997 -0.00000 0.00000 -0.00001 -0.00001 -2.90997 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.729496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701271 2.596200 2 9 0 -3.549681 -0.999945 1.766496 3 9 0 -6.991856 -0.956898 -1.399007 4 8 0 -0.814832 0.236514 -1.265617 5 7 0 -2.119237 2.019139 0.700678 6 7 0 1.555786 -1.052667 0.249857 7 7 0 -1.848961 2.725766 -0.421595 8 7 0 -3.658810 3.572158 0.623460 9 7 0 8.633199 0.990248 -1.670491 10 6 0 -1.514160 -0.222355 -0.134563 11 6 0 -0.878710 -1.580829 0.288851 12 6 0 -1.367232 0.817532 1.004050 13 6 0 -2.998765 -0.433029 -0.467692 14 6 0 -0.818963 -2.561858 -0.886508 15 6 0 0.489514 -1.408364 0.897829 16 6 0 -3.943041 -0.806159 0.487324 17 6 0 -3.470919 -0.247443 -1.767011 18 6 0 2.659045 -0.984251 1.074822 19 6 0 -5.286132 -0.988485 0.208134 20 6 0 -4.810074 -0.419755 -2.100277 21 6 0 -3.203839 2.529773 1.300498 22 6 0 2.417615 -1.300351 2.383224 23 6 0 -5.695391 -0.787373 -1.100669 24 6 0 3.954099 -0.573981 0.498419 25 6 0 -2.799298 3.644589 -0.422007 26 6 0 5.152289 -0.726631 1.207314 27 6 0 3.990538 -0.016971 -0.785793 28 6 0 6.357726 -0.323950 0.655555 29 6 0 5.190576 0.387211 -1.349125 30 6 0 6.379789 0.236091 -0.627257 31 6 0 7.625992 0.652888 -1.204326 32 1 0 -1.530186 -1.997607 1.061722 33 1 0 -0.313088 1.081631 1.107586 34 1 0 -1.735281 0.429396 1.952628 35 1 0 -0.160358 -2.178893 -1.666802 36 1 0 -1.815125 -2.714664 -1.308415 37 1 0 -0.436397 -3.527064 -0.546625 38 1 0 -1.012756 1.183310 -1.366086 39 1 0 -2.758125 0.033427 -2.532435 40 1 0 -5.983029 -1.274998 0.985259 41 1 0 -5.163977 -0.273253 -3.113405 42 1 0 -3.613198 2.120668 2.212727 43 1 0 3.102534 -1.307174 3.218084 44 1 0 -2.866913 4.390549 -1.200634 45 1 0 5.152798 -1.174289 2.194846 46 1 0 3.064255 0.097225 -1.336107 47 1 0 7.280731 -0.446934 1.210453 48 1 0 5.210234 0.820144 -2.342796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599877 4.266373 6.292666 0.000000 5 N 5.073754 3.506709 6.083411 2.957286 0.000000 6 N 2.560113 5.326234 8.705751 3.094912 4.810927 7 N 5.960638 4.643395 6.400525 2.824566 1.353465 8 N 7.159264 4.714082 5.975945 4.773191 2.188177 9 N 9.348026 12.813911 15.748252 9.486693 11.058749 10 C 3.851064 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107241 6.372497 2.392319 3.829919 12 C 3.663074 2.940685 6.368648 2.407097 1.449622 13 C 5.014814 2.369915 4.133590 2.419615 2.855133 14 C 3.920860 4.115194 6.398685 2.823938 5.019502 15 C 1.745041 4.151685 7.839017 3.014538 4.311870 16 C 5.234254 1.352246 3.588348 3.734388 3.369583 17 C 6.251328 3.613604 3.610506 2.745980 3.613021 18 C 2.534341 6.247155 9.962955 4.362998 5.656175 19 C 6.542592 2.333214 2.343800 4.864678 4.395183 20 C 7.400049 4.108181 2.353821 4.133921 4.586301 21 C 5.942902 3.577103 5.813198 4.189432 1.340483 22 C 1.715558 6.006598 10.146989 5.111234 5.867964 23 C 7.497708 3.587463 1.341106 4.989530 4.889810 24 C 3.981609 7.622085 11.115790 5.148925 6.606858 25 C 7.097837 5.188865 6.301251 4.032959 2.089257 26 C 4.705625 8.724200 12.422810 6.530664 7.789160 27 C 4.968939 8.020930 11.039587 4.835914 6.609439 28 C 6.079612 9.992391 13.521583 7.446517 8.794942 29 C 6.287199 9.382078 12.256458 6.007879 7.765194 30 C 6.759434 10.288450 13.446922 7.222886 8.784993 31 C 8.190469 11.681323 14.707508 8.451310 10.023231 32 H 2.775270 2.360169 6.080140 3.304472 4.075731 33 H 3.334508 3.904185 7.419202 2.568669 2.075251 34 H 3.346103 2.317263 6.386458 3.352839 2.059632 35 H 4.387972 4.966384 6.945096 2.534457 5.202464 36 H 4.787569 3.924796 5.467769 3.116387 5.151488 37 H 3.827524 4.629190 7.092697 3.850283 5.928581 38 H 5.212925 4.584285 6.350686 0.972467 2.488859 39 H 6.458475 4.491685 4.493316 2.328617 3.847629 40 H 6.949002 2.570441 2.608380 5.836212 5.085392 41 H 8.352869 5.191095 2.597628 4.752814 5.391913 42 H 5.822993 3.152996 5.825064 4.845592 2.128032 43 H 2.452442 6.815678 11.105717 6.150798 6.683456 44 H 8.043882 6.190918 6.756456 4.633709 3.130110 45 H 4.439284 8.714759 12.667110 7.041149 8.081646 46 H 4.898205 7.387427 10.111405 3.882227 5.891589 47 H 6.780241 10.858767 14.518130 8.493301 9.731432 48 H 7.108249 9.845564 12.366876 6.148363 8.026298 6 7 8 9 10 6 N 0.000000 7 N 5.130273 0.000000 8 N 6.980014 2.254789 0.000000 9 N 7.612557 10.698012 12.768006 0.000000 10 C 3.203398 2.980923 4.424077 10.334330 0.000000 11 C 2.491434 4.471341 5.864657 10.046187 1.558374 12 C 3.551124 2.430203 3.603352 10.353339 1.548998 13 C 4.652178 3.361869 4.203308 11.780282 1.536038 14 C 3.034537 5.407033 6.926102 10.127954 2.553819 15 C 1.297429 4.929542 6.487640 8.869567 2.546990 16 C 5.509469 4.205449 4.389645 12.885847 2.574302 17 C 5.475755 3.644292 4.509879 12.167616 2.548415 18 C 1.379286 6.027073 7.802557 6.864831 4.411206 19 C 6.842346 5.099644 4.860056 14.184231 3.864217 20 C 6.815268 4.634703 4.967849 13.523847 3.842662 21 C 6.049111 2.199935 1.323611 12.300910 3.533925 22 C 2.314163 6.502330 7.985052 7.766140 4.791678 23 C 7.380641 5.253410 5.111340 14.449676 4.328429 24 C 2.458217 6.738713 8.669630 5.389338 5.515991 25 C 6.440680 1.321883 1.355364 11.802806 4.085029 26 C 3.736022 7.974327 9.821198 4.831787 6.818832 27 C 2.841347 6.461811 8.566234 4.832338 5.546889 28 C 4.873833 8.821040 10.747637 3.509328 7.912092 29 C 4.223943 7.475576 9.609715 3.509784 6.841068 30 C 5.069638 8.599599 10.652094 2.595178 7.922584 31 C 6.470778 9.730582 11.798716 1.159995 9.244069 32 H 3.327951 4.961059 5.978745 10.940140 2.140765 33 H 2.963716 2.720382 4.198924 9.368144 2.164691 34 H 3.990872 3.305023 3.917091 10.997588 2.197735 35 H 2.808401 5.334567 7.110489 9.347198 2.829942 36 H 4.068597 5.512339 6.830480 11.091661 2.771302 37 H 3.275030 6.411619 7.883654 10.194448 3.500352 38 H 3.769386 1.992604 4.082461 9.652688 1.934929 39 H 5.246958 3.539903 4.826337 11.463887 2.713422 40 H 7.577860 5.922488 5.387746 15.027258 4.725764 41 H 7.554749 5.218169 5.569280 13.929842 4.711396 42 H 6.375053 3.227743 2.152829 12.896956 3.924983 43 H 3.356721 7.350455 8.732453 7.730755 5.807834 44 H 7.161898 2.101101 2.150392 12.001474 4.923955 45 H 4.090999 8.430945 10.131261 5.633760 7.126055 46 H 2.472451 5.646703 7.817587 5.649995 4.744230 47 H 5.836493 9.802086 11.669242 3.492063 8.899978 48 H 4.856363 7.560069 9.748446 3.492509 7.154060 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166959 3.088393 1.393893 3.837936 4.492072 17 C 3.567076 3.638467 1.394848 3.628316 4.912651 18 C 3.672788 4.411614 5.890163 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861003 5.831815 20 C 4.744645 4.798009 2.438514 4.689437 6.168600 21 C 4.829773 2.528393 3.456406 6.032854 5.414048 22 C 3.915460 4.551112 6.182002 4.770532 2.436317 23 C 5.075506 5.073314 2.792492 5.193671 6.529370 24 C 4.941022 5.523453 7.021079 5.352737 3.585954 25 C 5.612395 3.475155 4.082750 6.531269 6.171757 26 C 6.160047 6.702978 8.326556 6.588474 4.722500 27 C 5.225905 5.710134 7.008898 5.442232 4.126466 28 C 7.353926 7.816611 9.424304 7.674050 5.972484 29 C 6.587289 6.980506 8.277380 6.710110 5.511159 30 C 7.538319 7.938235 9.403747 7.727726 6.302813 31 C 8.919026 9.261864 10.705481 9.041729 7.719918 32 H 1.093368 2.820441 2.635097 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184176 2.624546 34 H 2.746429 1.088995 2.863235 4.224681 3.072406 35 H 2.167554 4.191486 3.541534 1.090542 2.755609 36 H 2.171109 4.245529 2.704382 1.092563 3.447505 37 H 2.163675 4.706013 4.018086 1.092474 2.726289 38 H 3.224477 2.424250 2.713650 3.780719 3.754850 39 H 3.754687 3.880222 2.130411 3.633858 4.938889 40 H 5.160677 5.067999 3.424296 5.641551 6.474507 41 H 5.625710 5.706007 3.422495 5.392210 7.024275 42 H 4.987966 2.864162 3.752804 6.272085 5.569135 43 H 4.950313 5.421728 7.181569 5.813780 3.495954 44 H 6.467524 4.458264 4.880727 7.254566 7.021149 45 H 6.338547 6.920704 8.607355 6.861633 4.845953 46 H 4.582939 5.062929 6.147807 4.727816 3.726467 47 H 8.289242 8.742353 10.415585 8.629900 6.866054 48 H 7.054465 7.380003 8.513174 7.064696 6.144355 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796717 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512280 4.146549 6.839057 4.231707 4.779642 22 C 6.655570 7.280652 1.367525 8.010992 8.550832 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769793 1.475712 9.254077 9.142633 25 C 4.684463 4.172292 7.311646 5.295923 4.835153 26 C 9.124129 9.134327 2.510017 10.489403 10.501572 27 C 8.073742 7.529226 2.484027 9.380210 8.907350 28 C 10.313420 10.123089 3.780479 11.671385 11.503198 29 C 9.392531 8.694763 3.763652 10.680778 10.061234 30 C 10.435007 9.928206 4.269688 11.759727 11.305439 31 C 11.782742 11.147584 5.704849 13.092445 12.514353 32 H 2.751608 3.851136 4.310072 3.981717 4.821361 33 H 4.138240 4.472319 3.619740 5.461278 5.724284 34 H 2.923682 4.160079 4.698835 4.202640 5.157659 35 H 4.564356 3.834104 4.110074 5.586235 4.990223 36 H 3.375662 3.006517 5.356524 4.162632 3.855305 37 H 4.557293 4.631801 4.321661 5.525756 5.585540 38 H 3.997460 2.872344 4.913092 5.045454 4.186703 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413522 4.633195 7.090584 4.060041 5.146675 43 H 7.572859 8.317721 2.212360 8.918020 9.575064 44 H 5.568934 4.711324 8.037561 6.063931 5.265383 45 H 9.262043 9.535400 2.740323 10.627926 10.875488 46 H 7.296793 6.558427 2.673268 8.561099 7.928196 47 H 11.252778 11.158094 4.654791 12.618398 12.535918 48 H 9.717864 8.765483 4.630822 10.952264 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793421 8.844293 0.000000 24 C 7.843002 2.537890 9.783418 0.000000 25 C 2.091291 7.716083 5.337624 8.015727 0.000000 26 C 8.968708 3.031561 11.090655 1.400533 9.219001 27 C 7.911863 3.763485 9.721619 1.400282 7.722773 28 C 9.999161 4.411652 12.189205 2.421700 10.038004 29 C 9.059651 4.946474 10.951970 2.422021 8.678026 30 C 10.041072 5.207923 12.127719 2.794161 9.793651 31 C 11.273069 6.619127 13.399416 4.229344 10.874234 32 H 4.832732 4.221098 4.846600 5.693979 5.970467 33 H 3.238946 3.841592 6.110544 4.617469 3.884539 34 H 2.644526 4.519290 5.146418 5.957393 4.136241 35 H 6.343436 4.880624 5.735279 4.918605 6.513559 36 H 6.019890 5.791767 4.337520 6.413354 6.495723 37 H 6.910562 4.657001 5.955660 5.393447 7.551916 38 H 3.704656 5.656266 5.087348 5.588747 3.184479 39 H 4.595844 7.261608 3.369155 7.389787 4.182833 40 H 4.722240 8.516206 2.161390 9.973712 6.026515 41 H 5.584052 9.420637 2.144255 9.811983 5.308938 42 H 1.080325 6.935643 4.875533 8.213644 3.150650 43 H 7.626902 1.079885 9.814546 2.942671 8.520672 44 H 3.135550 8.553164 5.900945 8.605784 1.080411 45 H 9.184406 2.744559 11.344308 2.162202 9.659469 46 H 7.222048 4.025517 8.807346 2.146585 6.913799 47 H 10.899316 5.074801 13.184723 3.404352 11.000566 48 H 9.327007 5.884767 11.093226 3.404991 8.707440 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803826 6.149359 8.073739 7.527827 8.391052 33 H 5.757613 4.828355 6.832258 6.066957 6.965574 34 H 7.023569 6.362641 8.230838 7.672734 8.517484 35 H 6.212393 4.762354 7.163768 5.942920 7.048852 36 H 7.669813 6.423114 8.738889 7.661797 8.736563 37 H 6.492468 5.654706 7.606924 6.901332 7.786413 38 H 6.948240 5.177872 7.789921 6.254230 7.489513 39 H 8.782827 6.971208 9.663836 8.044080 9.336607 40 H 11.151023 10.207413 12.381738 11.535239 12.558776 41 H 11.193726 9.449264 12.122594 10.524527 11.819428 42 H 9.271015 8.448516 10.383654 9.653916 10.558263 43 H 2.929458 4.299327 4.257882 5.300025 5.282870 44 H 9.812815 8.162288 10.524538 8.998437 10.153313 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279961 3.311365 0.000000 34 H 9.881789 2.593476 1.778241 0.000000 35 H 8.298199 3.058453 4.283873 4.731155 0.000000 36 H 10.024267 2.492571 4.743947 4.530551 1.775879 37 H 9.105311 2.474347 4.898131 4.856639 1.774418 38 H 8.656528 4.034875 2.572727 3.479122 3.481583 39 H 10.487015 4.307075 4.508512 4.617227 3.520237 40 H 13.918207 4.511742 6.141408 4.678046 6.461730 41 H 12.964784 5.797372 6.571423 6.157464 5.546199 42 H 11.838497 4.756463 3.632032 2.540595 6.742334 43 H 6.622781 5.156422 4.671945 5.293535 5.938727 44 H 11.138724 6.907505 4.774813 5.187908 7.120415 45 H 4.583628 6.828184 6.012256 7.076448 6.644636 46 H 4.597344 5.589883 4.283355 5.827663 3.960833 47 H 2.675813 8.947567 7.746817 9.088853 8.163828 48 H 2.675813 8.060008 6.517714 8.175790 6.188251 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815738 0.000000 39 H 3.152694 4.691583 2.393515 0.000000 40 H 4.970413 6.179288 6.022932 4.948349 0.000000 41 H 4.520320 6.286943 4.733639 2.493934 4.298068 42 H 6.245954 7.042937 4.522039 5.253978 4.318949 43 H 6.830344 5.623610 6.644753 8.319435 9.355960 44 H 7.183448 8.308052 3.708321 4.557416 6.825447 45 H 7.949688 6.655097 7.500171 9.294539 11.201780 46 H 5.631681 5.100325 4.219300 5.944356 9.440608 47 H 9.706796 8.492855 8.836185 10.724671 13.291490 48 H 7.932243 7.349074 6.309632 8.009346 11.864009 41 42 43 44 45 41 H 0.000000 42 H 6.041809 0.000000 43 H 10.463840 7.606701 0.000000 44 H 5.539517 4.166574 9.360738 0.000000 45 H 11.637235 9.364814 2.295268 10.335012 0.000000 46 H 8.426140 7.827957 4.765969 7.323232 4.294927 47 H 13.175609 11.237206 4.714650 11.497358 2.454826 48 H 10.460096 10.014844 6.315954 8.904640 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240871560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819704476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3291 556. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000003400 -0.000002295 2 9 0.000000393 -0.000002225 -0.000000395 3 9 -0.000000334 0.000002016 0.000000478 4 8 -0.000000317 0.000001640 0.000000595 5 7 0.000000316 -0.000000913 0.000003285 6 7 0.000000058 -0.000000312 -0.000001646 7 7 -0.000000155 0.000000432 0.000004054 8 7 0.000000222 -0.000000702 0.000005637 9 7 -0.000000322 0.000001949 -0.000000555 10 6 0.000000000 0.000000206 0.000000192 11 6 0.000000026 -0.000000403 -0.000001785 12 6 0.000000236 -0.000001312 0.000001565 13 6 -0.000000095 0.000000657 0.000000193 14 6 -0.000000274 0.000001154 -0.000003083 15 6 0.000000165 -0.000001336 -0.000001829 16 6 0.000000081 -0.000000611 -0.000000026 17 6 -0.000000373 0.000002382 0.000000623 18 6 0.000000212 -0.000001563 -0.000001776 19 6 0.000000064 -0.000000138 0.000000054 20 6 -0.000000491 0.000002865 0.000000672 21 6 0.000000470 -0.000001586 0.000004227 22 6 0.000000539 -0.000003287 -0.000002166 23 6 -0.000000282 0.000001579 0.000000357 24 6 0.000000101 -0.000000800 -0.000001551 25 6 0.000000009 0.000000628 0.000005645 26 6 0.000000276 -0.000001813 -0.000002033 27 6 -0.000000180 0.000000932 -0.000000821 28 6 0.000000173 -0.000001104 -0.000001788 29 6 -0.000000298 0.000001637 -0.000000553 30 6 -0.000000102 0.000000631 -0.000001046 31 6 -0.000000309 0.000001307 -0.000000760 32 1 0.000000189 -0.000001371 -0.000002179 33 1 0.000000286 -0.000001479 0.000001615 34 1 0.000000482 -0.000002549 0.000001081 35 1 -0.000000434 0.000002174 -0.000002722 36 1 -0.000000374 0.000001749 -0.000003052 37 1 -0.000000222 0.000000700 -0.000004436 38 1 -0.000000281 0.000001788 0.000001897 39 1 -0.000000569 0.000003384 0.000000792 40 1 0.000000192 -0.000001159 -0.000000189 41 1 -0.000000717 0.000004216 0.000000936 42 1 0.000000598 -0.000002841 0.000003781 43 1 0.000000708 -0.000004380 -0.000002327 44 1 -0.000000163 0.000001605 0.000006563 45 1 0.000000483 -0.000003099 -0.000002629 46 1 -0.000000296 0.000001669 -0.000000450 47 1 0.000000271 -0.000001860 -0.000002156 48 1 -0.000000515 0.000002938 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000068 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 9.41D-11 DEPred=-1.73D-12 R=-5.44D+01 Trust test=-5.44D+01 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.21668023D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987526D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00002 -0.00002 -2.84320 D6 -0.75743 0.00000 0.00000 -0.00002 -0.00002 -0.75745 D7 1.35575 0.00000 0.00000 -0.00002 -0.00002 1.35574 D8 3.03744 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 0.00000 0.00000 0.00002 0.00002 -1.02792 D11 1.05841 0.00000 0.00000 0.00002 0.00002 1.05843 D12 3.12154 0.00000 0.00000 0.00002 0.00002 3.12156 D13 1.97338 0.00000 0.00000 0.00003 0.00003 1.97341 D14 -2.22345 0.00000 0.00000 0.00003 0.00003 -2.22343 D15 -0.16033 0.00000 0.00000 0.00003 0.00003 -0.16030 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00001 -0.00001 -3.02903 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D30 -0.92118 0.00000 0.00000 0.00001 0.00001 -0.92117 D31 1.25051 0.00000 0.00000 0.00001 0.00001 1.25052 D32 -2.98702 0.00000 0.00000 0.00001 0.00001 -2.98701 D33 -2.99199 0.00000 0.00000 0.00001 0.00001 -2.99198 D34 -0.82030 0.00000 0.00000 0.00001 0.00001 -0.82029 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17485 -0.00000 0.00000 0.00001 0.00001 1.17486 D37 -2.93665 0.00000 0.00000 0.00001 0.00001 -2.93664 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23016 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 0.00000 0.00000 0.00001 0.00001 -2.99823 D43 1.20080 0.00000 0.00000 0.00001 0.00001 1.20081 D44 -0.90640 0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88803 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97218 0.00000 0.00000 0.00001 0.00001 -2.97218 D47 1.20381 0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07155 0.00000 0.00000 0.00001 0.00001 -3.07154 D49 0.06359 0.00000 0.00000 0.00001 0.00001 0.06360 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99928 0.00000 0.00000 0.00002 0.00002 -1.99927 D52 -0.96993 -0.00000 0.00000 0.00001 0.00001 -0.96992 D53 2.16521 -0.00000 0.00000 0.00002 0.00002 2.16522 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00001 0.00001 -0.98382 D56 -3.07150 0.00000 0.00000 0.00001 0.00001 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00001 0.00001 1.93002 D64 -1.22226 0.00000 0.00000 0.00001 0.00001 -1.22225 D65 -2.17095 0.00000 0.00000 0.00001 0.00001 -2.17093 D66 0.95997 0.00000 0.00000 0.00002 0.00002 0.95998 D67 -0.10474 0.00000 0.00000 0.00001 0.00001 -0.10473 D68 3.02617 0.00000 0.00000 0.00002 0.00002 3.02619 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00001 0.00001 -3.12333 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13044 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92627 0.00000 0.00000 0.00006 0.00006 -2.92621 D90 0.21695 0.00000 0.00000 0.00006 0.00006 0.21701 D91 0.22999 0.00000 0.00000 0.00007 0.00007 0.23006 D92 -2.90997 0.00000 0.00000 0.00007 0.00007 -2.90991 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.139831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763209 -1.701286 2.596193 2 9 0 -3.549669 -0.999891 1.766513 3 9 0 -6.991866 -0.956908 -1.398967 4 8 0 -0.814838 0.236491 -1.265646 5 7 0 -2.119220 2.019144 0.700646 6 7 0 1.555782 -1.052666 0.249854 7 7 0 -1.848981 2.725747 -0.421651 8 7 0 -3.658784 3.572175 0.623455 9 7 0 8.633199 0.990287 -1.670446 10 6 0 -1.514158 -0.222360 -0.134580 11 6 0 -0.878713 -1.580833 0.288844 12 6 0 -1.367212 0.817540 1.004019 13 6 0 -2.998767 -0.433032 -0.467693 14 6 0 -0.818968 -2.561870 -0.886507 15 6 0 0.489511 -1.408369 0.897824 16 6 0 -3.943038 -0.806135 0.487338 17 6 0 -3.470928 -0.247477 -1.767013 18 6 0 2.659041 -0.984258 1.074821 19 6 0 -5.286131 -0.988462 0.208163 20 6 0 -4.810087 -0.419792 -2.100267 21 6 0 -3.203796 2.529799 1.300497 22 6 0 2.417611 -1.300367 2.383220 23 6 0 -5.695399 -0.787381 -1.100643 24 6 0 3.954095 -0.573980 0.498425 25 6 0 -2.799310 3.644577 -0.422047 26 6 0 5.152292 -0.726707 1.207292 27 6 0 3.990527 -0.016886 -0.785751 28 6 0 6.357730 -0.324016 0.655542 29 6 0 5.190565 0.387308 -1.349073 30 6 0 6.379785 0.236111 -0.627232 31 6 0 7.625990 0.652918 -1.204292 32 1 0 -1.530193 -1.997602 1.061716 33 1 0 -0.313065 1.081638 1.107534 34 1 0 -1.735245 0.429415 1.952608 35 1 0 -0.160357 -2.178915 -1.666802 36 1 0 -1.815129 -2.714672 -1.308418 37 1 0 -0.436411 -3.527076 -0.546616 38 1 0 -1.012773 1.183284 -1.366133 39 1 0 -2.758138 0.033369 -2.532450 40 1 0 -5.983025 -1.274952 0.985299 41 1 0 -5.163995 -0.273315 -3.113396 42 1 0 -3.613124 2.120714 2.212748 43 1 0 3.102530 -1.307193 3.218080 44 1 0 -2.866948 4.390521 -1.200687 45 1 0 5.152804 -1.174436 2.194792 46 1 0 3.064238 0.097368 -1.336042 47 1 0 7.280741 -0.447060 1.210417 48 1 0 5.210219 0.820307 -2.342715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755376 4.676626 0.000000 4 O 4.599893 4.266372 6.292667 0.000000 5 N 5.073766 3.506683 6.083415 2.957291 0.000000 6 N 2.560114 5.326225 8.705750 3.094917 4.810912 7 N 5.960666 4.643358 6.400497 2.824566 1.353465 8 N 7.159268 4.714051 5.975971 4.773208 2.188177 9 N 9.348022 12.813890 15.748268 9.486700 11.058714 10 C 3.851071 2.891715 5.669526 1.406735 2.467396 11 C 2.834480 3.107250 6.372491 2.392319 3.829918 12 C 3.663086 2.940676 6.368654 2.407097 1.449622 13 C 5.014811 2.369915 4.133589 2.419615 2.855133 14 C 3.920853 4.115219 6.398687 2.823931 5.019502 15 C 1.745041 4.151680 7.839009 3.014547 4.311868 16 C 5.234245 1.352246 3.588348 3.734388 3.369571 17 C 6.251324 3.613604 3.610506 2.745980 3.613036 18 C 2.534340 6.247141 9.962951 4.363010 5.656166 19 C 6.542578 2.333214 2.343799 4.864677 4.395174 20 C 7.400040 4.108181 2.353821 4.133922 4.586315 21 C 5.942899 3.577081 5.813236 4.189448 1.340483 22 C 1.715558 6.006583 10.146978 5.111251 5.867968 23 C 7.497695 3.587464 1.341106 4.989530 4.889813 24 C 3.981608 7.622068 11.115791 5.148935 6.606841 25 C 7.097857 5.188826 6.301236 4.032969 2.089257 26 C 4.705624 8.724190 12.422808 6.530683 7.789177 27 C 4.968936 8.020904 11.039594 4.835911 6.609372 28 C 6.079610 9.992378 13.521586 7.446534 8.794949 29 C 6.287196 9.382052 12.256470 6.007876 7.765128 30 C 6.759431 10.288430 13.446931 7.222893 8.784962 31 C 8.190465 11.681302 14.707521 8.451317 10.023198 32 H 2.775268 2.360180 6.080122 3.304470 4.075730 33 H 3.334538 3.904180 7.419205 2.568664 2.075252 34 H 3.346097 2.317258 6.386472 3.352839 2.059632 35 H 4.387964 4.966406 6.945110 2.534454 5.202466 36 H 4.787564 3.924832 5.467773 3.116373 5.151488 37 H 3.827512 4.629213 7.092691 3.850280 5.928581 38 H 5.212954 4.584273 6.350673 0.972467 2.488868 39 H 6.458474 4.491684 4.493316 2.328618 3.847651 40 H 6.948987 2.570442 2.608379 5.836211 5.085379 41 H 8.352859 5.191096 2.597629 4.752815 5.391933 42 H 5.822973 3.152988 5.825131 4.845609 2.128032 43 H 2.452443 6.815661 11.105704 6.150816 6.683463 44 H 8.043908 6.190874 6.756424 4.633717 3.130110 45 H 4.439284 8.714754 12.667101 7.041173 8.081694 46 H 4.898200 7.387394 10.111414 3.882208 5.891482 47 H 6.780241 10.858759 14.518132 8.493323 9.731459 48 H 7.108245 9.845533 12.366893 6.148352 8.026203 6 7 8 9 10 6 N 0.000000 7 N 5.130276 0.000000 8 N 6.980002 2.254789 0.000000 9 N 7.612558 10.698010 12.767967 0.000000 10 C 3.203393 2.980914 4.424086 10.334324 0.000000 11 C 2.491435 4.471337 5.864661 10.046191 1.558373 12 C 3.551102 2.430204 3.603352 10.353300 1.548998 13 C 4.652175 3.361846 4.203321 11.780284 1.536037 14 C 3.034543 5.407024 6.926114 10.127973 2.553819 15 C 1.297430 4.929551 6.487638 8.869567 2.546991 16 C 5.509464 4.205416 4.389638 12.885841 2.574303 17 C 5.475756 3.644280 4.509919 12.167633 2.548415 18 C 1.379286 6.027091 7.802546 6.864829 4.411205 19 C 6.842342 5.099609 4.860055 14.184230 3.864217 20 C 6.815269 4.634686 4.967893 13.523868 3.842662 21 C 6.049090 2.199935 1.323611 12.300856 3.533936 22 C 2.314164 6.502361 7.985050 7.766135 4.791683 23 C 7.380640 5.253382 5.111364 14.449688 4.328429 24 C 2.458217 6.738726 8.669611 5.389337 5.515988 25 C 6.440681 1.321883 1.355364 11.802797 4.085028 26 C 3.736016 7.974379 9.821218 4.831786 6.818837 27 C 2.841355 6.461768 8.566164 4.832338 5.546872 28 C 4.873830 8.821083 10.747646 3.509327 7.912095 29 C 4.223949 7.475535 9.609643 3.509785 6.841053 30 C 5.069639 8.599601 10.652062 2.595178 7.922578 31 C 6.470779 9.730582 11.798680 1.159995 9.244063 32 H 3.327952 4.961051 5.978745 10.940143 2.140763 33 H 2.963690 2.720392 4.198921 9.368093 2.164690 34 H 3.990839 3.305023 3.917089 10.997533 2.197737 35 H 2.808406 5.334563 7.110507 9.347218 2.829945 36 H 4.068602 5.512319 6.830494 11.091679 2.771299 37 H 3.275043 6.411612 7.883662 10.194478 3.500352 38 H 3.769398 1.992607 4.082479 9.652701 1.934927 39 H 5.246960 3.539906 4.826390 11.463913 2.713422 40 H 7.577856 5.922450 5.387733 15.027251 4.725765 41 H 7.554750 5.218159 5.569337 13.929873 4.711396 42 H 6.375020 3.227742 2.152829 12.896879 3.924998 43 H 3.356721 7.350491 8.732450 7.730744 5.807840 44 H 7.161906 2.101101 2.150393 12.001485 4.923951 45 H 4.090988 8.431026 10.131313 5.633759 7.126066 46 H 2.472465 5.646610 7.817476 5.649997 4.744201 47 H 5.836488 9.802151 11.669275 3.492060 8.899986 48 H 4.856372 7.559993 9.748342 3.492511 7.154038 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526742 2.528209 0.000000 14 C 1.532140 3.910892 3.075529 0.000000 15 C 1.507526 2.900581 3.870917 2.495299 0.000000 16 C 3.166961 3.088391 1.393893 3.837951 4.492067 17 C 3.567067 3.638476 1.394848 3.628305 4.912647 18 C 3.672787 4.411599 5.890160 4.293275 2.217670 19 C 4.447780 4.387820 2.448942 4.861015 5.831809 20 C 4.744636 4.798018 2.438515 4.689429 6.168595 21 C 4.829777 2.528393 3.456429 6.032867 5.414040 22 C 3.915459 4.551111 6.182000 4.770529 2.436316 23 C 5.075500 5.073320 2.792492 5.193674 6.529364 24 C 4.941023 5.523428 7.021078 5.352744 3.585954 25 C 5.612394 3.475156 4.082740 6.531268 6.171764 26 C 6.160040 6.702981 8.326559 6.588456 4.722496 27 C 5.225914 5.710070 7.008892 5.442273 4.126471 28 C 7.353922 7.816605 9.424308 7.674040 5.972480 29 C 6.587298 6.980443 8.277376 6.710149 5.511163 30 C 7.538321 7.938199 9.403746 7.727740 6.302813 31 C 8.919029 9.261826 10.705481 9.041745 7.719918 32 H 1.093368 2.820446 2.635087 2.149376 2.110274 33 H 2.842352 1.091645 3.462450 4.184171 2.624547 34 H 2.746426 1.088995 2.863243 4.224681 3.072387 35 H 2.167554 4.191483 3.541545 1.090542 2.755608 36 H 2.171109 4.245530 2.704385 1.092563 3.447505 37 H 2.163675 4.706013 4.018085 1.092474 2.726290 38 H 3.224479 2.424256 2.713640 3.780711 3.754867 39 H 3.754675 3.880233 2.130411 3.633837 4.938887 40 H 5.160679 5.067998 3.424297 5.641569 6.474501 41 H 5.625699 5.706018 3.422495 5.392196 7.024269 42 H 4.987972 2.864160 3.752841 6.272104 5.569118 43 H 4.950313 5.421730 7.181567 5.813776 3.495954 44 H 6.467523 4.458265 4.880709 7.254562 7.021160 45 H 6.338533 6.920731 8.607359 6.861592 4.845943 46 H 4.582955 5.062833 6.147795 4.727887 3.726476 47 H 8.289235 8.742362 10.415590 8.629877 6.866049 48 H 7.054479 7.379921 8.513167 7.064754 6.144361 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630559 6.796719 0.000000 19 C 1.383865 2.783045 7.992301 0.000000 20 C 2.756218 1.390718 8.135581 2.424634 0.000000 21 C 3.512287 4.146594 6.839034 4.231722 4.779691 22 C 6.655560 7.280653 1.367525 8.010980 8.550829 23 C 2.364911 2.384075 8.635280 1.385967 1.384972 24 C 7.900552 7.769799 1.475711 9.254071 9.142640 25 C 4.684435 4.172301 7.311657 5.295894 4.835157 26 C 9.124125 9.134335 2.510016 10.489397 10.501578 27 C 8.073730 7.529234 2.484027 9.380203 8.907361 28 C 10.313416 10.123100 3.780478 11.671381 11.503208 29 C 9.392519 8.694774 3.763651 10.680772 10.061250 30 C 10.435000 9.928218 4.269687 11.759723 11.305454 31 C 11.782735 11.147599 5.704847 13.092442 12.514372 32 H 2.751604 3.851117 4.310071 3.981707 4.821341 33 H 4.138240 4.472322 3.619726 5.461279 5.724289 34 H 2.923687 4.160091 4.698801 4.202649 5.157674 35 H 4.564375 3.834107 4.110073 5.586254 4.990230 36 H 3.375685 3.006498 5.356525 4.162653 3.855292 37 H 4.557304 4.631785 4.321667 5.525762 5.585525 38 H 3.997448 2.872335 4.913117 5.045441 4.186693 39 H 3.350802 1.082976 6.587397 3.865986 2.145375 40 H 2.151581 3.865430 8.647417 1.082440 3.409955 41 H 3.839261 2.163305 8.902050 3.399869 1.083115 42 H 3.413551 4.633255 7.090542 4.060085 5.146745 43 H 7.572849 8.317723 2.212359 8.918006 9.575062 44 H 5.568899 4.711321 8.037583 6.063890 5.265372 45 H 9.262040 9.535403 2.740321 10.627919 10.875487 46 H 7.296776 6.558433 2.673268 8.561090 7.928208 47 H 11.252776 11.158105 4.654791 12.618395 12.535928 48 H 9.717851 8.765496 4.630822 10.952260 10.099661 21 22 23 24 25 21 C 0.000000 22 C 6.887865 0.000000 23 C 4.793457 8.844285 0.000000 24 C 7.842969 2.537888 9.783419 0.000000 25 C 2.091290 7.716104 5.337609 8.015733 0.000000 26 C 8.968708 3.031563 11.090655 1.400533 9.219048 27 C 7.911783 3.763478 9.721624 1.400282 7.722724 28 C 9.999151 4.411652 12.189209 2.421700 10.038043 29 C 9.059569 4.946467 10.951978 2.422021 8.677977 30 C 10.041025 5.207919 12.127725 2.794159 9.793648 31 C 11.273018 6.619123 13.399425 4.229343 10.874227 32 H 4.832735 4.221097 4.846584 5.693980 5.970460 33 H 3.238940 3.841604 6.110547 4.617439 3.884544 34 H 2.644523 4.519268 5.146431 5.957352 4.136240 35 H 6.343451 4.880619 5.735293 4.918611 6.513567 36 H 6.019910 5.791765 4.337524 6.413360 6.495716 37 H 6.910571 4.656996 5.955655 5.393462 7.551916 38 H 3.704673 5.656298 5.087336 5.588769 3.184490 39 H 4.595895 7.261614 3.369154 7.389800 4.182860 40 H 4.722244 8.516191 2.161390 9.973703 6.026477 41 H 5.584110 9.420636 2.144255 9.811994 5.308953 42 H 1.080325 6.935606 4.875596 8.213592 3.150650 43 H 7.626886 1.079885 9.814536 2.942667 8.520697 44 H 3.135550 8.553196 5.900916 8.605805 1.080411 45 H 9.184438 2.744567 11.344303 2.162201 9.659548 46 H 7.221932 4.025507 8.807350 2.146585 6.913702 47 H 10.899327 5.074804 13.184726 3.404352 11.000630 48 H 9.326897 5.884759 11.093237 3.404991 8.707355 26 27 28 29 30 26 C 0.000000 27 C 2.413662 0.000000 28 C 1.385521 2.788424 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453949 2.454140 1.435184 32 H 6.803820 6.149367 8.073735 7.527834 8.391053 33 H 5.757621 4.828269 6.832252 6.066874 6.965528 34 H 7.023552 6.362567 8.230813 7.672661 8.517433 35 H 6.212371 4.762400 7.163755 5.942964 7.048866 36 H 7.669795 6.423151 8.738879 7.661833 8.736576 37 H 6.492446 5.654768 7.606913 6.901391 7.786438 38 H 6.948281 5.177863 7.789958 6.254221 7.489528 39 H 8.782840 6.971224 9.663854 8.044100 9.336627 40 H 11.151015 10.207403 12.381730 11.535229 12.558767 41 H 11.193734 9.449283 12.122608 10.524551 11.819450 42 H 9.270991 8.448422 10.383619 9.653819 10.558194 43 H 2.929464 4.299313 4.257883 5.300011 5.282861 44 H 9.812879 8.162252 10.524597 8.998403 10.153327 45 H 1.084260 3.402124 2.131748 3.872913 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797741 0.000000 33 H 8.279912 3.311377 0.000000 34 H 9.881735 2.593482 1.778241 0.000000 35 H 8.298216 3.058453 4.283861 4.731151 0.000000 36 H 10.024282 2.492572 4.743943 4.530558 1.775879 37 H 9.105339 2.474346 4.898130 4.856637 1.774418 38 H 8.656542 4.034874 2.572732 3.479127 3.481579 39 H 10.487038 4.307055 4.508517 4.617240 3.520229 40 H 13.918199 4.511738 6.141408 4.678054 6.461753 41 H 12.964810 5.797348 6.571428 6.157480 5.546201 42 H 11.838424 4.756470 3.632020 2.540590 6.742353 43 H 6.622772 5.156422 4.671961 5.293515 5.938721 44 H 11.138736 6.907496 4.774820 5.187907 7.120421 45 H 4.583628 6.828170 6.012299 7.076455 6.644589 46 H 4.597345 5.589896 4.283226 5.827565 3.960919 47 H 2.675812 8.947560 7.746831 9.088842 8.163801 48 H 2.675813 8.060019 6.517606 8.175700 6.188318 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980096 4.815734 0.000000 39 H 3.152658 4.691559 2.393511 0.000000 40 H 4.970441 6.179301 6.022919 4.948348 0.000000 41 H 4.520296 6.286921 4.733630 2.493933 4.298068 42 H 6.245988 7.042950 4.522056 5.254037 4.318982 43 H 6.830341 5.623604 6.644788 8.319443 9.355942 44 H 7.183433 8.308048 3.708329 4.557434 6.825397 45 H 7.949648 6.655040 7.500225 9.294548 11.201771 46 H 5.631745 5.100425 4.219258 5.944371 9.440595 47 H 9.706773 8.492826 8.836233 10.724689 13.291484 48 H 7.932299 7.349159 6.309604 8.009369 11.864000 41 42 43 44 45 41 H 0.000000 42 H 6.041886 0.000000 43 H 10.463840 7.606659 0.000000 44 H 5.539517 4.166574 9.360776 0.000000 45 H 11.637235 9.364820 2.295292 10.335108 0.000000 46 H 8.426162 7.827835 4.765951 7.323144 4.294926 47 H 13.175621 11.237190 4.714656 11.497443 2.454829 48 H 10.460128 10.014724 6.315937 8.904566 4.956942 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478158 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627176 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9244883968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8823716911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000003 0.000003 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1650 1490. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3447 3026. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000003676 -0.000002394 2 9 0.000000347 -0.000002312 -0.000000332 3 9 -0.000000509 0.000002019 0.000000382 4 8 -0.000000434 0.000001775 0.000000447 5 7 -0.000000090 -0.000000798 0.000003459 6 7 -0.000000120 -0.000000695 -0.000001452 7 7 0.000000200 0.000000620 0.000003896 8 7 0.000000178 -0.000001093 0.000005459 9 7 -0.000000497 0.000001849 -0.000000548 10 6 -0.000000049 0.000000120 0.000000386 11 6 0.000000072 -0.000000286 -0.000001670 12 6 0.000000287 -0.000001389 0.000001174 13 6 -0.000000163 0.000000688 0.000000263 14 6 -0.000000253 0.000001097 -0.000003110 15 6 0.000000254 -0.000001022 -0.000001956 16 6 0.000000429 -0.000000427 -0.000000015 17 6 -0.000000564 0.000002470 0.000000418 18 6 0.000000375 -0.000001301 -0.000001652 19 6 -0.000000407 -0.000000173 -0.000000272 20 6 -0.000000362 0.000002860 0.000000645 21 6 0.000000435 -0.000001639 0.000004236 22 6 0.000000555 -0.000003265 -0.000002191 23 6 0.000000013 0.000001527 0.000000730 24 6 0.000000081 -0.000000917 -0.000001600 25 6 0.000000147 0.000000691 0.000005887 26 6 0.000000272 -0.000001646 -0.000002119 27 6 -0.000000187 0.000000843 -0.000000838 28 6 -0.000000041 -0.000001110 -0.000001796 29 6 -0.000000155 0.000001511 -0.000000425 30 6 -0.000000099 0.000000636 -0.000001143 31 6 -0.000000090 0.000001479 -0.000000779 32 1 0.000000265 -0.000001488 -0.000002085 33 1 0.000000329 -0.000001483 0.000001610 34 1 0.000000417 -0.000002549 0.000001058 35 1 -0.000000466 0.000002157 -0.000002665 36 1 -0.000000389 0.000001727 -0.000003055 37 1 -0.000000207 0.000000680 -0.000004460 38 1 -0.000000205 0.000001869 0.000001946 39 1 -0.000000480 0.000003428 0.000000856 40 1 0.000000282 -0.000001177 -0.000000141 41 1 -0.000000741 0.000004233 0.000000975 42 1 0.000000494 -0.000002805 0.000003761 43 1 0.000000723 -0.000004354 -0.000002324 44 1 -0.000000138 0.000001647 0.000006585 45 1 0.000000484 -0.000003038 -0.000002538 46 1 -0.000000291 0.000001621 -0.000000476 47 1 0.000000283 -0.000001803 -0.000002111 48 1 -0.000000509 0.000002899 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006585 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000090 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -1.14D-11 DEPred=-5.14D-11 R= 2.21D-01 Trust test= 2.21D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.90102422D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43763 0.56237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 0.00000 2.11332 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 -0.00000 0.00000 -0.00000 0.00000 1.92095 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84320 0.00000 0.00001 -0.00000 0.00001 -2.84319 D6 -0.75745 0.00000 0.00001 0.00000 0.00001 -0.75744 D7 1.35574 -0.00000 0.00001 -0.00000 0.00001 1.35575 D8 3.03744 0.00000 -0.00000 0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00982 D10 -1.02792 -0.00000 -0.00001 0.00000 -0.00001 -1.02793 D11 1.05843 -0.00000 -0.00001 0.00000 -0.00001 1.05842 D12 3.12156 -0.00000 -0.00001 0.00000 -0.00001 3.12155 D13 1.97341 -0.00000 -0.00002 0.00000 -0.00001 1.97339 D14 -2.22343 -0.00000 -0.00001 0.00000 -0.00001 -2.22344 D15 -0.16030 -0.00000 -0.00002 0.00000 -0.00001 -0.16031 D16 -0.01599 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11910 -0.00000 0.00000 -0.00000 0.00000 0.11910 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 0.00000 -0.00000 0.00000 -0.00000 3.13553 D26 0.01436 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13859 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92117 -0.00000 -0.00001 0.00000 -0.00000 -0.92117 D31 1.25052 -0.00000 -0.00001 0.00000 -0.00000 1.25052 D32 -2.98701 -0.00000 -0.00001 0.00000 -0.00000 -2.98702 D33 -2.99198 -0.00000 -0.00001 0.00000 -0.00001 -2.99198 D34 -0.82029 -0.00000 -0.00001 0.00000 -0.00001 -0.82029 D35 1.22536 -0.00000 -0.00001 0.00000 -0.00001 1.22536 D36 1.17486 0.00000 -0.00001 0.00000 -0.00000 1.17485 D37 -2.93664 0.00000 -0.00001 0.00000 -0.00000 -2.93664 D38 -0.89099 -0.00000 -0.00001 0.00000 -0.00000 -0.89099 D39 1.23016 -0.00000 -0.00001 0.00000 -0.00000 1.23015 D40 -0.85399 -0.00000 -0.00000 0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00001 -0.00000 -0.00001 -2.96119 D42 -2.99823 0.00000 -0.00000 0.00000 -0.00000 -2.99823 D43 1.20081 -0.00000 -0.00000 0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 -0.00001 0.00000 -0.00000 -0.90639 D45 -0.88803 0.00000 -0.00000 0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 0.00000 -0.00000 1.20381 D48 -3.07154 0.00000 -0.00001 0.00000 -0.00000 -3.07155 D49 0.06360 0.00000 -0.00001 -0.00000 -0.00001 0.06359 D50 1.14877 -0.00000 -0.00001 0.00000 -0.00001 1.14877 D51 -1.99927 -0.00000 -0.00001 -0.00000 -0.00001 -1.99928 D52 -0.96992 -0.00000 -0.00001 0.00000 -0.00001 -0.96993 D53 2.16522 -0.00000 -0.00001 -0.00000 -0.00001 2.16521 D54 1.11856 -0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 0.00000 -0.00000 -3.07150 D57 -1.07253 0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12414 0.00000 -0.00000 0.00000 -0.00000 -3.12414 D61 1.05666 0.00000 -0.00000 0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.93002 -0.00000 -0.00001 0.00000 -0.00001 1.93001 D64 -1.22225 -0.00000 -0.00001 0.00000 -0.00001 -1.22226 D65 -2.17093 -0.00000 -0.00001 0.00000 -0.00001 -2.17094 D66 0.95998 -0.00000 -0.00001 0.00000 -0.00001 0.95998 D67 -0.10473 -0.00000 -0.00001 0.00000 -0.00001 -0.10473 D68 3.02619 -0.00000 -0.00001 0.00000 -0.00001 3.02618 D69 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13088 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12333 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13044 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92621 -0.00000 -0.00004 -0.00000 -0.00004 -2.92625 D90 0.21701 -0.00000 -0.00004 -0.00000 -0.00004 0.21697 D91 0.23006 -0.00000 -0.00004 -0.00000 -0.00004 0.23002 D92 -2.90991 -0.00000 -0.00004 -0.00000 -0.00004 -2.90995 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.552925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701283 2.596194 2 9 0 -3.549673 -0.999919 1.766506 3 9 0 -6.991863 -0.956897 -1.398982 4 8 0 -0.814837 0.236501 -1.265634 5 7 0 -2.119228 2.019140 0.700660 6 7 0 1.555784 -1.052668 0.249855 7 7 0 -1.848971 2.725755 -0.421625 8 7 0 -3.658798 3.572164 0.623456 9 7 0 8.633199 0.990273 -1.670465 10 6 0 -1.514159 -0.222359 -0.134573 11 6 0 -0.878711 -1.580833 0.288846 12 6 0 -1.367220 0.817535 1.004033 13 6 0 -2.998766 -0.433031 -0.467692 14 6 0 -0.818965 -2.561865 -0.886510 15 6 0 0.489513 -1.408369 0.897825 16 6 0 -3.943039 -0.806147 0.487332 17 6 0 -3.470925 -0.247458 -1.767011 18 6 0 2.659044 -0.984256 1.074821 19 6 0 -5.286132 -0.988471 0.208152 20 6 0 -4.810083 -0.419769 -2.100269 21 6 0 -3.203817 2.529784 1.300497 22 6 0 2.417613 -1.300363 2.383221 23 6 0 -5.695396 -0.787373 -1.100652 24 6 0 3.954097 -0.573981 0.498422 25 6 0 -2.799304 3.644581 -0.422029 26 6 0 5.152290 -0.726664 1.207306 27 6 0 3.990534 -0.016934 -0.785774 28 6 0 6.357727 -0.323977 0.655553 29 6 0 5.190572 0.387255 -1.349100 30 6 0 6.379787 0.236103 -0.627243 31 6 0 7.625991 0.652906 -1.204306 32 1 0 -1.530189 -1.997606 1.061717 33 1 0 -0.313075 1.081634 1.107557 34 1 0 -1.735261 0.429405 1.952616 35 1 0 -0.160357 -2.178904 -1.666804 36 1 0 -1.815127 -2.714669 -1.308419 37 1 0 -0.436404 -3.527071 -0.546624 38 1 0 -1.012765 1.183296 -1.366111 39 1 0 -2.758133 0.033401 -2.532441 40 1 0 -5.983026 -1.274972 0.985283 41 1 0 -5.163990 -0.273278 -3.113397 42 1 0 -3.613160 2.120690 2.212737 43 1 0 3.102532 -1.307189 3.218081 44 1 0 -2.866932 4.390532 -1.200663 45 1 0 5.152800 -1.174354 2.194824 46 1 0 3.064248 0.097287 -1.336079 47 1 0 7.280734 -0.446986 1.210442 48 1 0 5.210229 0.820218 -2.342758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755383 4.676627 0.000000 4 O 4.599888 4.266373 6.292665 0.000000 5 N 5.073761 3.506696 6.083410 2.957288 0.000000 6 N 2.560114 5.326228 8.705752 3.094917 4.810919 7 N 5.960654 4.643377 6.400507 2.824565 1.353465 8 N 7.159267 4.714065 5.975950 4.773198 2.188177 9 N 9.348024 12.813899 15.748262 9.486698 11.058729 10 C 3.851068 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107246 6.372495 2.392319 3.829919 12 C 3.663081 2.940681 6.368650 2.407097 1.449622 13 C 5.014812 2.369915 4.133589 2.419614 2.855131 14 C 3.920856 4.115208 6.398689 2.823934 5.019502 15 C 1.745041 4.151682 7.839014 3.014545 4.311869 16 C 5.234249 1.352246 3.588348 3.734388 3.369576 17 C 6.251326 3.613604 3.610506 2.745979 3.613025 18 C 2.534341 6.247146 9.962954 4.363006 5.656170 19 C 6.542584 2.333214 2.343799 4.864677 4.395176 20 C 7.400045 4.108181 2.353821 4.133921 4.586304 21 C 5.942901 3.577092 5.813212 4.189439 1.340483 22 C 1.715558 6.006589 10.146984 5.111245 5.867967 23 C 7.497701 3.587464 1.341106 4.989529 4.889808 24 C 3.981608 7.622075 11.115791 5.148933 6.606849 25 C 7.097849 5.188845 6.301237 4.032963 2.089257 26 C 4.705624 8.724193 12.422810 6.530675 7.789165 27 C 4.968938 8.020917 11.039592 4.835916 6.609407 28 C 6.079611 9.992382 13.521586 7.446528 8.794942 29 C 6.287198 9.382065 12.256466 6.007881 7.765162 30 C 6.759433 10.288439 13.446928 7.222892 8.784976 31 C 8.190467 11.681311 14.707517 8.451316 10.023212 32 H 2.775268 2.360175 6.080132 3.304471 4.075731 33 H 3.334526 3.904183 7.419202 2.568667 2.075252 34 H 3.346101 2.317260 6.386463 3.352839 2.059632 35 H 4.387968 4.966396 6.945107 2.534455 5.202465 36 H 4.787566 3.924816 5.467775 3.116379 5.151488 37 H 3.827517 4.629202 7.092698 3.850281 5.928581 38 H 5.212941 4.584279 6.350679 0.972467 2.488863 39 H 6.458475 4.491684 4.493316 2.328616 3.847636 40 H 6.948993 2.570441 2.608380 5.836211 5.085383 41 H 8.352865 5.191096 2.597629 4.752813 5.391919 42 H 5.822984 3.152991 5.825092 4.845600 2.128032 43 H 2.452442 6.815667 11.105710 6.150810 6.683461 44 H 8.043897 6.190896 6.756433 4.633712 3.130110 45 H 4.439283 8.714753 12.667106 7.041163 8.081665 46 H 4.898203 7.387412 10.111412 3.882222 5.891540 47 H 6.780241 10.858760 14.518131 8.493314 9.731441 48 H 7.108247 9.845549 12.366887 6.148360 8.026253 6 7 8 9 10 6 N 0.000000 7 N 5.130275 0.000000 8 N 6.980008 2.254789 0.000000 9 N 7.612558 10.698009 12.767984 0.000000 10 C 3.203396 2.980918 4.424080 10.334327 0.000000 11 C 2.491435 4.471339 5.864658 10.046189 1.558374 12 C 3.551112 2.430203 3.603352 10.353317 1.548998 13 C 4.652177 3.361856 4.203311 11.780283 1.536037 14 C 3.034540 5.407028 6.926107 10.127965 2.553819 15 C 1.297429 4.929547 6.487639 8.869567 2.546991 16 C 5.509467 4.205431 4.389638 12.885844 2.574302 17 C 5.475757 3.644282 4.509893 12.167626 2.548415 18 C 1.379286 6.027083 7.802552 6.864830 4.411206 19 C 6.842344 5.099624 4.860050 14.184231 3.864217 20 C 6.815270 4.634690 4.967863 13.523860 3.842662 21 C 6.049100 2.199935 1.323611 12.300880 3.533930 22 C 2.314163 6.502348 7.985052 7.766138 4.791681 23 C 7.380642 5.253392 5.111345 14.449684 4.328429 24 C 2.458217 6.738720 8.669620 5.389338 5.515990 25 C 6.440681 1.321883 1.355364 11.802800 4.085028 26 C 3.736020 7.974351 9.821205 4.831787 6.818834 27 C 2.841351 6.461793 8.566202 4.832338 5.546882 28 C 4.873832 8.821059 10.747638 3.509328 7.912093 29 C 4.223946 7.475558 9.609681 3.509784 6.841061 30 C 5.069639 8.599600 10.652077 2.595178 7.922581 31 C 6.470779 9.730581 11.798697 1.159995 9.244066 32 H 3.327951 4.961055 5.978745 10.940141 2.140764 33 H 2.963702 2.720388 4.198923 9.368115 2.164691 34 H 3.990854 3.305023 3.917090 10.997557 2.197736 35 H 2.808404 5.334564 7.110497 9.347210 2.829944 36 H 4.068600 5.512328 6.830485 11.091672 2.771300 37 H 3.275037 6.411615 7.883657 10.194465 3.500352 38 H 3.769393 1.992605 4.082469 9.652695 1.934928 39 H 5.246961 3.539900 4.826358 11.463903 2.713422 40 H 7.577858 5.922467 5.387735 15.027254 4.725764 41 H 7.554752 5.218159 5.569300 13.929861 4.711396 42 H 6.375036 3.227743 2.152829 12.896914 3.924990 43 H 3.356721 7.350475 8.732453 7.730750 5.807838 44 H 7.161902 2.101101 2.150392 12.001479 4.923952 45 H 4.090994 8.430982 10.131282 5.633760 7.126059 46 H 2.472457 5.646663 7.817538 5.649996 4.744217 47 H 5.836491 9.802114 11.669253 3.492062 8.899981 48 H 4.856368 7.560035 9.748398 3.492509 7.154050 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532141 3.910892 3.075529 0.000000 15 C 1.507526 2.900584 3.870919 2.495299 0.000000 16 C 3.166960 3.088391 1.393893 3.837945 4.492069 17 C 3.567073 3.638470 1.394848 3.628313 4.912650 18 C 3.672787 4.411606 5.890162 4.293275 2.217671 19 C 4.447782 4.387819 2.448943 4.861011 5.831812 20 C 4.744642 4.798012 2.438514 4.689436 6.168599 21 C 4.829775 2.528393 3.456415 6.032860 5.414044 22 C 3.915460 4.551112 6.182001 4.770531 2.436316 23 C 5.075504 5.073316 2.792492 5.193675 6.529368 24 C 4.941023 5.523439 7.021079 5.352741 3.585954 25 C 5.612394 3.475155 4.082743 6.531268 6.171761 26 C 6.160044 6.702976 8.326557 6.588468 4.722498 27 C 5.225909 5.710103 7.008896 5.442251 4.126468 28 C 7.353924 7.816605 9.424306 7.674048 5.972482 29 C 6.587293 6.980474 8.277380 6.710129 5.511161 30 C 7.538320 7.938215 9.403748 7.727735 6.302813 31 C 8.919028 9.261842 10.705482 9.041739 7.719918 32 H 1.093368 2.820445 2.635092 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184174 2.624547 34 H 2.746428 1.088995 2.863238 4.224681 3.072396 35 H 2.167554 4.191484 3.541541 1.090542 2.755609 36 H 2.171109 4.245529 2.704385 1.092563 3.447506 37 H 2.163675 4.706013 4.018087 1.092474 2.726290 38 H 3.224478 2.424253 2.713645 3.780715 3.754860 39 H 3.754682 3.880226 2.130411 3.633850 4.938890 40 H 5.160679 5.067998 3.424296 5.641562 6.474504 41 H 5.625706 5.706011 3.422494 5.392207 7.024274 42 H 4.987969 2.864161 3.752821 6.272095 5.569127 43 H 4.950313 5.421730 7.181568 5.813779 3.495954 44 H 6.467523 4.458265 4.880716 7.254563 7.021155 45 H 6.338541 6.920713 8.607356 6.861617 4.845948 46 H 4.582946 5.062884 6.147803 4.727848 3.726471 47 H 8.289240 8.742353 10.415587 8.629892 6.866052 48 H 7.054472 7.379963 8.513172 7.064724 6.144358 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630562 6.796719 0.000000 19 C 1.383866 2.783045 7.992305 0.000000 20 C 2.756218 1.390718 8.135582 2.424634 0.000000 21 C 3.512281 4.146567 6.839045 4.231711 4.779662 22 C 6.655564 7.280653 1.367525 8.010986 8.550832 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900555 7.769798 1.475712 9.254074 9.142638 25 C 4.684447 4.172292 7.311652 5.295905 4.835149 26 C 9.124126 9.134333 2.510017 10.489399 10.501577 27 C 8.073737 7.529232 2.484027 9.380208 8.907358 28 C 10.313417 10.123096 3.780478 11.671383 11.503205 29 C 9.392526 8.694771 3.763652 10.680776 10.061245 30 C 10.435004 9.928214 4.269688 11.759725 11.305449 31 C 11.782739 11.147594 5.704848 13.092444 12.514365 32 H 2.751607 3.851127 4.310071 3.981713 4.821352 33 H 4.138240 4.472319 3.619732 5.461278 5.724285 34 H 2.923684 4.160084 4.698816 4.202644 5.157665 35 H 4.564367 3.834108 4.110075 5.586247 4.990230 36 H 3.375676 3.006511 5.356525 4.162646 3.855302 37 H 4.557300 4.631795 4.321665 5.525761 5.585536 38 H 3.997454 2.872338 4.913106 5.045447 4.186697 39 H 3.350802 1.082976 6.587395 3.865986 2.145375 40 H 2.151581 3.865431 8.647421 1.082440 3.409956 41 H 3.839261 2.163305 8.902051 3.399868 1.083115 42 H 3.413534 4.633222 7.090562 4.060059 5.146706 43 H 7.572853 8.317723 2.212359 8.918012 9.575064 44 H 5.568914 4.711317 8.037573 6.063907 5.265371 45 H 9.262040 9.535403 2.740322 10.627922 10.875489 46 H 7.296786 6.558433 2.673268 8.561096 7.928205 47 H 11.252775 11.158101 4.654791 12.618396 12.535925 48 H 9.717859 8.765492 4.630822 10.952264 10.099654 21 22 23 24 25 21 C 0.000000 22 C 6.887873 0.000000 23 C 4.793435 8.844289 0.000000 24 C 7.842985 2.537889 9.783419 0.000000 25 C 2.091290 7.716095 5.337611 8.015730 0.000000 26 C 8.968704 3.031562 11.090656 1.400533 9.219022 27 C 7.911825 3.763482 9.721623 1.400282 7.722752 28 C 9.999151 4.411652 12.189208 2.421700 10.038021 29 C 9.059611 4.946471 10.951976 2.422021 8.678004 30 C 10.041047 5.207921 12.127724 2.794160 9.793649 31 C 11.273041 6.619125 13.399422 4.229343 10.874230 32 H 4.832734 4.221097 4.846593 5.693979 5.970464 33 H 3.238943 3.841599 6.110545 4.617452 3.884542 34 H 2.644524 4.519279 5.146423 5.957370 4.136241 35 H 6.343443 4.880622 5.735289 4.918610 6.513562 36 H 6.019900 5.791766 4.337526 6.413358 6.495718 37 H 6.910567 4.656999 5.955661 5.393455 7.551915 38 H 3.704664 5.656284 5.087341 5.588759 3.184484 39 H 4.595865 7.261612 3.369155 7.389796 4.182841 40 H 4.722238 8.516197 2.161390 9.973707 6.026493 41 H 5.584075 9.420638 2.144255 9.811991 5.308938 42 H 1.080325 6.935624 4.875560 8.213617 3.150649 43 H 7.626895 1.079885 9.814541 2.942669 8.520687 44 H 3.135550 8.553182 5.900925 8.605796 1.080411 45 H 9.184416 2.744562 11.344306 2.162201 9.659504 46 H 7.221995 4.025513 8.807351 2.146585 6.913757 47 H 10.899315 5.074801 13.184725 3.404352 11.000593 48 H 9.326955 5.884764 11.093234 3.404991 8.707402 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435184 32 H 6.803823 6.149363 8.073737 7.527830 8.391053 33 H 5.757613 4.828312 6.832251 6.066915 6.965548 34 H 7.023556 6.362603 8.230821 7.672696 8.517455 35 H 6.212385 4.762376 7.163765 5.942942 7.048861 36 H 7.669806 6.423132 8.738887 7.661815 8.736571 37 H 6.492461 5.654735 7.606922 6.901361 7.786427 38 H 6.948260 5.177870 7.789940 6.254228 7.489522 39 H 8.782836 6.971218 9.663847 8.044093 9.336620 40 H 11.151018 10.207409 12.381733 11.535235 12.558771 41 H 11.193733 9.449277 12.122604 10.524543 11.819443 42 H 9.270999 8.448470 10.383632 9.653868 10.558226 43 H 2.929460 4.299321 4.257882 5.300019 5.282866 44 H 9.812845 8.162274 10.524565 8.998424 10.153320 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279933 3.311373 0.000000 34 H 9.881759 2.593480 1.778241 0.000000 35 H 8.298210 3.058453 4.283867 4.731153 0.000000 36 H 10.024276 2.492572 4.743945 4.530555 1.775879 37 H 9.105327 2.474346 4.898131 4.856639 1.774418 38 H 8.656536 4.034875 2.572729 3.479124 3.481581 39 H 10.487029 4.307066 4.508513 4.617232 3.520236 40 H 13.918203 4.511741 6.141408 4.678049 6.461743 41 H 12.964801 5.797361 6.571424 6.157470 5.546204 42 H 11.838458 4.756467 3.632027 2.540593 6.742343 43 H 6.622777 5.156422 4.671955 5.293524 5.938724 44 H 11.138730 6.907500 4.774816 5.187907 7.120416 45 H 4.583628 6.828178 6.012272 7.076446 6.644617 46 H 4.597345 5.589889 4.283294 5.827616 3.960872 47 H 2.675813 8.947564 7.746819 9.088842 8.163818 48 H 2.675813 8.060013 6.517660 8.175745 6.188283 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980106 4.815736 0.000000 39 H 3.152678 4.691573 2.393511 0.000000 40 H 4.970430 6.179297 6.022925 4.948349 0.000000 41 H 4.520312 6.286936 4.733633 2.493934 4.298068 42 H 6.245971 7.042944 4.522047 5.254004 4.318962 43 H 6.830342 5.623607 6.644773 8.319441 9.355949 44 H 7.183439 8.308049 3.708325 4.557419 6.825419 45 H 7.949672 6.655075 7.500198 9.294545 11.201774 46 H 5.631711 5.100370 4.219284 5.944367 9.440603 47 H 9.706788 8.492845 8.836208 10.724682 13.291486 48 H 7.932270 7.349114 6.309621 8.009361 11.864006 41 42 43 44 45 41 H 0.000000 42 H 6.041842 0.000000 43 H 10.463841 7.606680 0.000000 44 H 5.539509 4.166573 9.360760 0.000000 45 H 11.637237 9.364811 2.295278 10.335056 0.000000 46 H 8.426155 7.827901 4.765962 7.323196 4.294926 47 H 13.175618 11.237192 4.714652 11.497397 2.454827 48 H 10.460116 10.014786 6.315946 8.904609 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627176 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9243710876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8822543746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2391 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 429. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1330 231. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000564 -0.000003523 -0.000002307 2 9 0.000000386 -0.000002291 -0.000000409 3 9 -0.000000377 0.000002003 0.000000435 4 8 -0.000000257 0.000001665 0.000000592 5 7 0.000000201 -0.000000796 0.000003335 6 7 0.000000008 -0.000000377 -0.000001615 7 7 0.000000037 0.000000588 0.000004147 8 7 0.000000241 -0.000000725 0.000005729 9 7 -0.000000304 0.000001937 -0.000000581 10 6 -0.000000040 0.000000132 0.000000162 11 6 0.000000022 -0.000000353 -0.000001728 12 6 0.000000258 -0.000001324 0.000001478 13 6 -0.000000131 0.000000651 0.000000309 14 6 -0.000000274 0.000001162 -0.000003056 15 6 0.000000189 -0.000001231 -0.000001895 16 6 0.000000154 -0.000000553 -0.000000066 17 6 -0.000000443 0.000002394 0.000000551 18 6 0.000000276 -0.000001519 -0.000001788 19 6 -0.000000022 -0.000000167 0.000000009 20 6 -0.000000459 0.000002891 0.000000653 21 6 0.000000321 -0.000001782 0.000004135 22 6 0.000000504 -0.000003247 -0.000002175 23 6 -0.000000229 0.000001587 0.000000441 24 6 0.000000075 -0.000000813 -0.000001566 25 6 0.000000066 0.000000597 0.000005551 26 6 0.000000251 -0.000001738 -0.000002010 27 6 -0.000000160 0.000000847 -0.000000816 28 6 0.000000171 -0.000001057 -0.000001779 29 6 -0.000000279 0.000001600 -0.000000580 30 6 -0.000000119 0.000000604 -0.000001031 31 6 -0.000000313 0.000001342 -0.000000757 32 1 0.000000192 -0.000001387 -0.000002175 33 1 0.000000275 -0.000001487 0.000001616 34 1 0.000000468 -0.000002576 0.000001107 35 1 -0.000000437 0.000002173 -0.000002725 36 1 -0.000000376 0.000001748 -0.000003048 37 1 -0.000000217 0.000000700 -0.000004433 38 1 -0.000000243 0.000001822 0.000001921 39 1 -0.000000576 0.000003374 0.000000803 40 1 0.000000208 -0.000001164 -0.000000181 41 1 -0.000000720 0.000004216 0.000000954 42 1 0.000000583 -0.000002846 0.000003743 43 1 0.000000712 -0.000004373 -0.000002305 44 1 -0.000000135 0.000001645 0.000006570 45 1 0.000000487 -0.000003074 -0.000002626 46 1 -0.000000292 0.000001654 -0.000000454 47 1 0.000000267 -0.000001846 -0.000002154 48 1 -0.000000513 0.000002914 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000028 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -4.32D-11 DEPred=-5.55D-11 R= 7.78D-01 Trust test= 7.78D-01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.57237789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11332 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75744 0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35575 0.00000 0.00000 0.00001 0.00001 1.35575 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02793 -0.00000 0.00000 -0.00001 -0.00001 -1.02794 D11 1.05842 -0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12155 -0.00000 0.00000 -0.00001 -0.00001 3.12154 D13 1.97339 -0.00000 0.00000 -0.00001 -0.00001 1.97338 D14 -2.22344 -0.00000 0.00000 -0.00001 -0.00001 -2.22345 D15 -0.16031 -0.00000 0.00000 -0.00001 -0.00001 -0.16032 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11910 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92117 -0.00000 0.00000 -0.00001 -0.00001 -0.92118 D31 1.25052 -0.00000 0.00000 -0.00001 -0.00001 1.25051 D32 -2.98702 -0.00000 0.00000 -0.00001 -0.00001 -2.98702 D33 -2.99198 -0.00000 0.00000 -0.00001 -0.00001 -2.99199 D34 -0.82029 -0.00000 0.00000 -0.00001 -0.00001 -0.82030 D35 1.22536 -0.00000 0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 -0.00000 0.00000 -0.00000 -0.00000 1.17485 D37 -2.93664 -0.00000 0.00000 -0.00001 -0.00001 -2.93665 D38 -0.89099 -0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99823 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 0.00000 -0.00000 -0.00000 0.06359 D50 1.14877 -0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 0.00000 -0.00000 -0.00000 -0.96993 D53 2.16521 0.00000 0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12414 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 D64 -1.22226 0.00000 0.00000 0.00000 0.00000 -1.22226 D65 -2.17094 0.00000 0.00000 -0.00000 -0.00000 -2.17094 D66 0.95998 0.00000 0.00000 -0.00000 -0.00000 0.95998 D67 -0.10473 -0.00000 0.00000 -0.00000 -0.00000 -0.10473 D68 3.02618 -0.00000 0.00000 -0.00000 -0.00000 3.02618 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D88 0.00410 0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92625 -0.00000 0.00000 -0.00001 -0.00001 -2.92626 D90 0.21697 -0.00000 0.00000 -0.00001 -0.00001 0.21696 D91 0.23002 -0.00000 0.00000 -0.00001 -0.00001 0.23001 D92 -2.90995 -0.00000 0.00000 -0.00001 -0.00001 -2.90996 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.941676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701284 2.596198 2 9 0 -3.549680 -0.999934 1.766501 3 9 0 -6.991859 -0.956895 -1.398998 4 8 0 -0.814833 0.236503 -1.265624 5 7 0 -2.119228 2.019139 0.700668 6 7 0 1.555783 -1.052669 0.249858 7 7 0 -1.848954 2.725761 -0.421608 8 7 0 -3.658796 3.572164 0.623451 9 7 0 8.633192 0.990271 -1.670481 10 6 0 -1.514159 -0.222360 -0.134566 11 6 0 -0.878712 -1.580834 0.288852 12 6 0 -1.367226 0.817531 1.004043 13 6 0 -2.998766 -0.433031 -0.467691 14 6 0 -0.818967 -2.561866 -0.886504 15 6 0 0.489513 -1.408370 0.897829 16 6 0 -3.943041 -0.806154 0.487328 17 6 0 -3.470921 -0.247451 -1.767010 18 6 0 2.659043 -0.984256 1.074822 19 6 0 -5.286133 -0.988477 0.208142 20 6 0 -4.810077 -0.419761 -2.100274 21 6 0 -3.203826 2.529779 1.300491 22 6 0 2.417615 -1.300362 2.383223 23 6 0 -5.695393 -0.787371 -1.100662 24 6 0 3.954096 -0.573981 0.498421 25 6 0 -2.799286 3.644588 -0.422020 26 6 0 5.152288 -0.726648 1.207307 27 6 0 3.990531 -0.016948 -0.785782 28 6 0 6.357725 -0.323962 0.655551 29 6 0 5.190568 0.387241 -1.349112 30 6 0 6.379783 0.236103 -0.627251 31 6 0 7.625986 0.652906 -1.204319 32 1 0 -1.530189 -1.997608 1.061724 33 1 0 -0.313081 1.081627 1.107575 34 1 0 -1.735274 0.429399 1.952623 35 1 0 -0.160362 -2.178904 -1.666800 36 1 0 -1.815130 -2.714672 -1.308411 37 1 0 -0.436403 -3.527072 -0.546619 38 1 0 -1.012755 1.183300 -1.366095 39 1 0 -2.758126 0.033413 -2.532437 40 1 0 -5.983029 -1.274984 0.985269 41 1 0 -5.163981 -0.273265 -3.113402 42 1 0 -3.613183 2.120680 2.212722 43 1 0 3.102535 -1.307187 3.218082 44 1 0 -2.866901 4.390545 -1.200650 45 1 0 5.152800 -1.174325 2.194831 46 1 0 3.064246 0.097262 -1.336089 47 1 0 7.280731 -0.446959 1.210442 48 1 0 5.210223 0.820191 -2.342774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755391 4.676627 0.000000 4 O 4.599883 4.266373 6.292666 0.000000 5 N 5.073761 3.506707 6.083413 2.957286 0.000000 6 N 2.560113 5.326231 8.705750 3.094910 4.810919 7 N 5.960647 4.643393 6.400525 2.824566 1.353465 8 N 7.159271 4.714080 5.975951 4.773192 2.188177 9 N 9.348025 12.813904 15.748251 9.486689 11.058727 10 C 3.851067 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107243 6.372496 2.392319 3.829919 12 C 3.663081 2.940684 6.368649 2.407097 1.449622 13 C 5.014816 2.369915 4.133590 2.419614 2.855134 14 C 3.920856 4.115199 6.398686 2.823937 5.019502 15 C 1.745041 4.151685 7.839016 3.014540 4.311869 16 C 5.234255 1.352246 3.588348 3.734388 3.369583 17 C 6.251329 3.613604 3.610506 2.745979 3.613024 18 C 2.534341 6.247152 9.962954 4.362999 5.656169 19 C 6.542592 2.333214 2.343800 4.864677 4.395183 20 C 7.400049 4.108181 2.353821 4.133920 4.586304 21 C 5.942908 3.577101 5.813203 4.189433 1.340483 22 C 1.715558 6.006597 10.146988 5.111238 5.867965 23 C 7.497708 3.587463 1.341106 4.989529 4.889811 24 C 3.981609 7.622080 11.115788 5.148924 6.606847 25 C 7.097845 5.188863 6.301254 4.032960 2.089257 26 C 4.705625 8.724198 12.422808 6.530665 7.789158 27 C 4.968939 8.020922 11.039585 4.835908 6.609413 28 C 6.079612 9.992387 13.521582 7.446517 8.794935 29 C 6.287199 9.382069 12.256456 6.007873 7.765166 30 C 6.759434 10.288444 13.446920 7.222882 8.784974 31 C 8.190468 11.681316 14.707507 8.451306 10.023211 32 H 2.775269 2.360171 6.080138 3.304472 4.075731 33 H 3.334517 3.904184 7.419202 2.568670 2.075251 34 H 3.346109 2.317261 6.386459 3.352839 2.059632 35 H 4.387969 4.966387 6.945098 2.534456 5.202464 36 H 4.787566 3.924802 5.467771 3.116385 5.151489 37 H 3.827517 4.629195 7.092698 3.850282 5.928582 38 H 5.212932 4.584284 6.350685 0.972467 2.488859 39 H 6.458476 4.491684 4.493316 2.328615 3.847632 40 H 6.949002 2.570441 2.608380 5.836211 5.085391 41 H 8.352869 5.191095 2.597628 4.752813 5.391917 42 H 5.822998 3.152995 5.825070 4.845593 2.128032 43 H 2.452442 6.815677 11.105716 6.150803 6.683459 44 H 8.043890 6.190915 6.756459 4.633710 3.130111 45 H 4.439284 8.714759 12.667108 7.041153 8.081654 46 H 4.898204 7.387416 10.111402 3.882217 5.891553 47 H 6.780242 10.858765 14.518128 8.493302 9.731430 48 H 7.108247 9.845552 12.366874 6.148354 8.026261 6 7 8 9 10 6 N 0.000000 7 N 5.130267 0.000000 8 N 6.980006 2.254789 0.000000 9 N 7.612557 10.697990 12.767978 0.000000 10 C 3.203395 2.980922 4.424078 10.334324 0.000000 11 C 2.491434 4.471340 5.864658 10.046188 1.558374 12 C 3.551116 2.430203 3.603352 10.353322 1.548997 13 C 4.652176 3.361869 4.203310 11.780277 1.536037 14 C 3.034540 5.407033 6.926104 10.127962 2.553819 15 C 1.297429 4.929542 6.487639 8.869567 2.546991 16 C 5.509467 4.205447 4.389646 12.885842 2.574302 17 C 5.475754 3.644293 4.509885 12.167614 2.548415 18 C 1.379286 6.027070 7.802550 6.864831 4.411205 19 C 6.842345 5.099643 4.860058 14.184227 3.864217 20 C 6.815267 4.634704 4.967856 13.523846 3.842662 21 C 6.049103 2.199935 1.323611 12.300884 3.533926 22 C 2.314163 6.502334 7.985053 7.766139 4.791680 23 C 7.380640 5.253410 5.111345 14.449674 4.328429 24 C 2.458217 6.738704 8.669617 5.389338 5.515988 25 C 6.440673 1.321883 1.355364 11.802780 4.085030 26 C 3.736021 7.974327 9.821195 4.831787 6.818831 27 C 2.841349 6.461785 8.566205 4.832338 5.546881 28 C 4.873832 8.821035 10.747628 3.509328 7.912090 29 C 4.223944 7.475547 9.609681 3.509784 6.841060 30 C 5.069638 8.599582 10.652071 2.595178 7.922579 31 C 6.470779 9.730562 11.798691 1.159995 9.244063 32 H 3.327951 4.961059 5.978747 10.940141 2.140765 33 H 2.963706 2.720383 4.198923 9.368124 2.164691 34 H 3.990864 3.305023 3.917091 10.997570 2.197735 35 H 2.808405 5.334566 7.110491 9.347207 2.829942 36 H 4.068600 5.512338 6.830483 11.091669 2.771302 37 H 3.275035 6.411618 7.883656 10.194460 3.500352 38 H 3.769383 1.992604 4.082462 9.652679 1.934929 39 H 5.246956 3.539906 4.826344 11.463886 2.713422 40 H 7.577859 5.922486 5.387747 15.027252 4.725764 41 H 7.554748 5.218171 5.569289 13.929843 4.711396 42 H 6.375044 3.227743 2.152829 12.896930 3.924984 43 H 3.356721 7.350460 8.732455 7.730753 5.807837 44 H 7.161891 2.101102 2.150392 12.001448 4.923955 45 H 4.090997 8.430954 10.131269 5.633760 7.126056 46 H 2.472454 5.646664 7.817546 5.649995 4.744218 47 H 5.836492 9.802086 11.669240 3.492063 8.899977 48 H 4.856365 7.560030 9.748402 3.492509 7.154049 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910892 3.075527 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837939 4.492071 17 C 3.567075 3.638468 1.394848 3.628315 4.912650 18 C 3.672788 4.411609 5.890161 4.293275 2.217671 19 C 4.447782 4.387819 2.448943 4.861005 5.831815 20 C 4.744644 4.798010 2.438514 4.689436 6.168600 21 C 4.829773 2.528394 3.456409 6.032856 5.414047 22 C 3.915460 4.551113 6.182002 4.770531 2.436317 23 C 5.075505 5.073315 2.792492 5.193672 6.529370 24 C 4.941022 5.523443 7.021077 5.352741 3.585954 25 C 5.612395 3.475155 4.082751 6.531270 6.171757 26 C 6.160046 6.702975 8.326555 6.588472 4.722499 27 C 5.225907 5.710113 7.008892 5.442244 4.126467 28 C 7.353925 7.816605 9.424303 7.674050 5.972483 29 C 6.587291 6.980484 8.277375 6.710123 5.511160 30 C 7.538319 7.938220 9.403743 7.727733 6.302813 31 C 8.919027 9.261848 10.705476 9.041736 7.719918 32 H 1.093368 2.820442 2.635096 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184174 2.624545 34 H 2.746429 1.088995 2.863235 4.224681 3.072403 35 H 2.167554 4.191485 3.541535 1.090542 2.755609 36 H 2.171109 4.245529 2.704383 1.092563 3.447506 37 H 2.163675 4.706013 4.018087 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780718 3.754852 39 H 3.754685 3.880223 2.130411 3.633855 4.938889 40 H 5.160678 5.067998 3.424296 5.641555 6.474507 41 H 5.625709 5.706008 3.422495 5.392209 7.024274 42 H 4.987967 2.864162 3.752807 6.272087 5.569133 43 H 4.950313 5.421731 7.181570 5.813779 3.495954 44 H 6.467525 4.458265 4.880728 7.254567 7.021150 45 H 6.338544 6.920709 8.607355 6.861625 4.845951 46 H 4.582942 5.062900 6.147799 4.727835 3.726469 47 H 8.289241 8.742351 10.415584 8.629897 6.866053 48 H 7.054468 7.379975 8.513167 7.064713 6.144356 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630565 6.796716 0.000000 19 C 1.383866 2.783045 7.992308 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512282 4.146554 6.839050 4.231709 4.779648 22 C 6.655569 7.280653 1.367525 8.010991 8.550832 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900556 7.769792 1.475712 9.254075 9.142632 25 C 4.684463 4.172297 7.311641 5.295924 4.835158 26 C 9.124128 9.134327 2.510017 10.489401 10.501571 27 C 8.073736 7.529223 2.484027 9.380205 8.907348 28 C 10.313417 10.123089 3.780479 11.671383 11.503197 29 C 9.392524 8.694760 3.763652 10.680773 10.061232 30 C 10.435003 9.928204 4.269688 11.759723 11.305438 31 C 11.782737 11.147582 5.704848 13.092440 12.514352 32 H 2.751609 3.851133 4.310072 3.981717 4.821359 33 H 4.138240 4.472319 3.619733 5.461278 5.724285 34 H 2.923681 4.160080 4.698828 4.202641 5.157660 35 H 4.564359 3.834104 4.110076 5.586238 4.990224 36 H 3.375667 3.006516 5.356525 4.162637 3.855304 37 H 4.557296 4.631799 4.321664 5.525758 5.585539 38 H 3.997459 2.872344 4.913093 5.045453 4.186702 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647425 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413524 4.633201 7.090576 4.060045 5.146682 43 H 7.572859 8.317722 2.212359 8.918019 9.575065 44 H 5.568934 4.711328 8.037557 6.063931 5.265387 45 H 9.262043 9.535399 2.740323 10.627926 10.875487 46 H 7.296785 6.558424 2.673268 8.561093 7.928194 47 H 11.252776 11.158093 4.654791 12.618396 12.535918 48 H 9.717856 8.765479 4.630822 10.952258 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793426 8.844293 0.000000 24 C 7.842990 2.537889 9.783417 0.000000 25 C 2.091291 7.716086 5.337627 8.015716 0.000000 26 C 8.968704 3.031562 11.090654 1.400533 9.219000 27 C 7.911835 3.763483 9.721617 1.400282 7.722745 28 C 9.999152 4.411652 12.189204 2.421700 10.037998 29 C 9.059620 4.946473 10.951968 2.422021 8.677994 30 C 10.041051 5.207923 12.127717 2.794161 9.793631 31 C 11.273045 6.619127 13.399414 4.229344 10.874210 32 H 4.832733 4.221097 4.846598 5.693979 5.970468 33 H 3.238945 3.841595 6.110544 4.617456 3.884540 34 H 2.644526 4.519289 5.146418 5.957383 4.136241 35 H 6.343437 4.880623 5.735281 4.918609 6.513560 36 H 6.019893 5.791766 4.337522 6.413358 6.495725 37 H 6.910564 4.656998 5.955661 5.393453 7.551917 38 H 3.704657 5.656271 5.087347 5.588744 3.184480 39 H 4.595849 7.261609 3.369155 7.389787 4.182839 40 H 4.722241 8.516204 2.161390 9.973709 6.026514 41 H 5.584059 9.420637 2.144255 9.811983 5.308944 42 H 1.080325 6.935641 4.875539 8.213631 3.150650 43 H 7.626903 1.079885 9.814545 2.942670 8.520676 44 H 3.135550 8.553168 5.900948 8.605775 1.080411 45 H 9.184413 2.744561 11.344307 2.162202 9.659478 46 H 7.222010 4.025514 8.807342 2.146585 6.913759 47 H 10.899313 5.074802 13.184722 3.404352 11.000566 48 H 9.326966 5.884765 11.093222 3.404991 8.707397 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803825 6.149361 8.073738 7.527828 8.391052 33 H 5.757610 4.828327 6.832251 6.066930 6.965556 34 H 7.023565 6.362620 8.230831 7.672713 8.517469 35 H 6.212390 4.762369 7.163768 5.942935 7.048859 36 H 7.669810 6.423126 8.738889 7.661809 8.736570 37 H 6.492466 5.654725 7.606925 6.901351 7.786423 38 H 6.948242 5.177860 7.789920 6.254216 7.489506 39 H 8.782827 6.971206 9.663836 8.044078 9.336606 40 H 11.151021 10.207408 12.381735 11.535233 12.558771 41 H 11.193726 9.449264 12.122593 10.524527 11.819429 42 H 9.271010 8.448488 10.383643 9.653885 10.558241 43 H 2.929460 4.299324 4.257883 5.300022 5.282868 44 H 9.812814 8.162260 10.524532 8.998405 10.153293 45 H 1.084260 3.402124 2.131747 3.872912 3.385107 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279942 3.311366 0.000000 34 H 9.881772 2.593478 1.778241 0.000000 35 H 8.298207 3.058453 4.283871 4.731154 0.000000 36 H 10.024274 2.492571 4.743946 4.530552 1.775879 37 H 9.105323 2.474347 4.898130 4.856639 1.774418 38 H 8.656520 4.034875 2.572728 3.479122 3.481582 39 H 10.487014 4.307072 4.508513 4.617228 3.520235 40 H 13.918202 4.511742 6.141408 4.678046 6.461733 41 H 12.964784 5.797369 6.571424 6.157465 5.546199 42 H 11.838473 4.756465 3.632031 2.540595 6.742336 43 H 6.622779 5.156422 4.671949 5.293535 5.938725 44 H 11.138700 6.907506 4.774813 5.187908 7.120416 45 H 4.583628 6.828182 6.012263 7.076451 6.644627 46 H 4.597344 5.589885 4.283318 5.827636 3.960858 47 H 2.675813 8.947566 7.746815 9.088850 8.163824 48 H 2.675813 8.060010 6.517680 8.175763 6.188271 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980115 4.815737 0.000000 39 H 3.152689 4.691580 2.393515 0.000000 40 H 4.970418 6.179291 6.022931 4.948349 0.000000 41 H 4.520317 6.286941 4.733639 2.493934 4.298068 42 H 6.245959 7.042939 4.522040 5.253983 4.318952 43 H 6.830342 5.623606 6.644759 8.319437 9.355959 44 H 7.183449 8.308052 3.708322 4.557422 6.825446 45 H 7.949680 6.655086 7.500178 9.294539 11.201780 46 H 5.631699 5.100353 4.219279 5.944354 9.440601 47 H 9.706793 8.492851 8.836187 10.724671 13.291489 48 H 7.932260 7.349100 6.309613 8.009344 11.864002 41 42 43 44 45 41 H 0.000000 42 H 6.041816 0.000000 43 H 10.463841 7.606700 0.000000 44 H 5.539523 4.166574 9.360743 0.000000 45 H 11.637234 9.364819 2.295274 10.335022 0.000000 46 H 8.426140 7.827921 4.765965 7.323191 4.294926 47 H 13.175608 11.237202 4.714651 11.497359 2.454827 48 H 10.460097 10.014805 6.315950 8.904595 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627176 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242976983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821809913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3610. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1345 373. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000555 -0.000003456 -0.000002310 2 9 0.000000403 -0.000002237 -0.000000426 3 9 -0.000000290 0.000002019 0.000000492 4 8 -0.000000291 0.000001663 0.000000618 5 7 0.000000249 -0.000000955 0.000003224 6 7 0.000000080 -0.000000334 -0.000001651 7 7 0.000000051 0.000000587 0.000003989 8 7 0.000000279 -0.000000772 0.000005747 9 7 -0.000000399 0.000001929 -0.000000523 10 6 0.000000027 0.000000200 0.000000151 11 6 0.000000049 -0.000000429 -0.000001788 12 6 0.000000267 -0.000001352 0.000001582 13 6 -0.000000041 0.000000699 0.000000175 14 6 -0.000000271 0.000001145 -0.000003088 15 6 0.000000172 -0.000001276 -0.000001789 16 6 -0.000000018 -0.000000644 0.000000096 17 6 -0.000000403 0.000002392 0.000000569 18 6 0.000000173 -0.000001560 -0.000001845 19 6 0.000000093 -0.000000138 0.000000057 20 6 -0.000000538 0.000002864 0.000000700 21 6 0.000000305 -0.000001474 0.000004256 22 6 0.000000542 -0.000003254 -0.000002136 23 6 -0.000000302 0.000001589 0.000000295 24 6 0.000000152 -0.000000800 -0.000001512 25 6 -0.000000058 0.000000501 0.000005628 26 6 0.000000220 -0.000001817 -0.000002025 27 6 -0.000000204 0.000000907 -0.000000805 28 6 0.000000158 -0.000001162 -0.000001612 29 6 -0.000000418 0.000001652 -0.000000645 30 6 -0.000000223 0.000000604 -0.000001015 31 6 -0.000000007 0.000001394 -0.000000892 32 1 0.000000162 -0.000001357 -0.000002183 33 1 0.000000282 -0.000001464 0.000001612 34 1 0.000000475 -0.000002563 0.000001095 35 1 -0.000000433 0.000002179 -0.000002721 36 1 -0.000000376 0.000001753 -0.000003048 37 1 -0.000000228 0.000000710 -0.000004429 38 1 -0.000000276 0.000001795 0.000001921 39 1 -0.000000581 0.000003375 0.000000781 40 1 0.000000189 -0.000001161 -0.000000198 41 1 -0.000000708 0.000004219 0.000000943 42 1 0.000000604 -0.000002855 0.000003746 43 1 0.000000707 -0.000004385 -0.000002325 44 1 -0.000000140 0.000001599 0.000006567 45 1 0.000000487 -0.000003073 -0.000002659 46 1 -0.000000285 0.000001655 -0.000000451 47 1 0.000000305 -0.000001844 -0.000002157 48 1 -0.000000496 0.000002931 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006567 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000051 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -8.19D-12 DEPred=-4.94D-12 R= 1.66D+00 Trust test= 1.66D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.17854863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00001 -0.00001 -2.84320 D6 -0.75743 0.00000 0.00000 -0.00001 -0.00001 -0.75745 D7 1.35575 0.00000 0.00000 -0.00001 -0.00001 1.35574 D8 3.03744 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 0.00000 0.00000 0.00001 0.00001 -1.02793 D11 1.05841 0.00000 0.00000 0.00001 0.00001 1.05843 D12 3.12154 0.00000 0.00000 0.00001 0.00001 3.12155 D13 1.97338 0.00000 0.00000 0.00002 0.00002 1.97340 D14 -2.22345 0.00000 0.00000 0.00002 0.00002 -2.22343 D15 -0.16032 0.00000 0.00000 0.00002 0.00002 -0.16031 D16 -0.01599 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D30 -0.92118 0.00000 0.00000 0.00001 0.00001 -0.92117 D31 1.25051 0.00000 0.00000 0.00001 0.00001 1.25052 D32 -2.98702 0.00000 0.00000 0.00001 0.00001 -2.98701 D33 -2.99199 0.00000 0.00000 0.00001 0.00001 -2.99198 D34 -0.82030 0.00000 0.00000 0.00001 0.00001 -0.82029 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17485 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93665 0.00000 0.00000 0.00001 0.00001 -2.93664 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23015 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 0.00000 0.00000 0.00001 0.00001 -2.99823 D43 1.20080 0.00000 0.00000 0.00001 0.00001 1.20080 D44 -0.90640 0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88803 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97218 0.00000 0.00000 0.00001 0.00001 -2.97218 D47 1.20381 0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07155 0.00000 0.00000 0.00001 0.00001 -3.07154 D49 0.06359 0.00000 0.00000 0.00001 0.00001 0.06360 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99928 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96993 -0.00000 0.00000 0.00001 0.00001 -0.96992 D53 2.16521 -0.00000 0.00000 0.00001 0.00001 2.16522 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93001 0.00000 0.00000 0.00001 0.00001 1.93002 D64 -1.22226 0.00000 0.00000 0.00001 0.00001 -1.22225 D65 -2.17094 0.00000 0.00000 0.00001 0.00001 -2.17093 D66 0.95998 0.00000 0.00000 0.00001 0.00001 0.95999 D67 -0.10473 0.00000 0.00000 0.00001 0.00001 -0.10472 D68 3.02618 0.00000 0.00000 0.00001 0.00001 3.02619 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01624 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12333 D87 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92626 0.00000 0.00000 0.00004 0.00004 -2.92622 D90 0.21696 0.00000 0.00000 0.00004 0.00004 0.21700 D91 0.23001 0.00000 0.00000 0.00004 0.00004 0.23005 D92 -2.90996 0.00000 0.00000 0.00004 0.00004 -2.90992 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.928932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701294 2.596193 2 9 0 -3.549671 -0.999900 1.766511 3 9 0 -6.991866 -0.956900 -1.398971 4 8 0 -0.814836 0.236491 -1.265642 5 7 0 -2.119219 2.019142 0.700648 6 7 0 1.555781 -1.052668 0.249856 7 7 0 -1.848968 2.725749 -0.421643 8 7 0 -3.658783 3.572172 0.623447 9 7 0 8.633193 0.990294 -1.670453 10 6 0 -1.514157 -0.222362 -0.134577 11 6 0 -0.878713 -1.580835 0.288847 12 6 0 -1.367213 0.817537 1.004024 13 6 0 -2.998766 -0.433032 -0.467692 14 6 0 -0.818969 -2.561872 -0.886505 15 6 0 0.489511 -1.408373 0.897825 16 6 0 -3.943038 -0.806138 0.487337 17 6 0 -3.470927 -0.247471 -1.767012 18 6 0 2.659041 -0.984261 1.074821 19 6 0 -5.286132 -0.988462 0.208160 20 6 0 -4.810086 -0.419783 -2.100267 21 6 0 -3.203801 2.529794 1.300491 22 6 0 2.417612 -1.300373 2.383220 23 6 0 -5.695398 -0.787375 -1.100645 24 6 0 3.954094 -0.573981 0.498425 25 6 0 -2.799298 3.644578 -0.422045 26 6 0 5.152290 -0.726693 1.207295 27 6 0 3.990525 -0.016898 -0.785756 28 6 0 6.357727 -0.324001 0.655544 29 6 0 5.190563 0.387297 -1.349080 30 6 0 6.379782 0.236115 -0.627236 31 6 0 7.625986 0.652923 -1.204297 32 1 0 -1.530193 -1.997604 1.061719 33 1 0 -0.313067 1.081634 1.107543 34 1 0 -1.735251 0.429412 1.952611 35 1 0 -0.160360 -2.178917 -1.666800 36 1 0 -1.815131 -2.714675 -1.308415 37 1 0 -0.436412 -3.527079 -0.546615 38 1 0 -1.012766 1.183285 -1.366124 39 1 0 -2.758136 0.033379 -2.532446 40 1 0 -5.983026 -1.274955 0.985295 41 1 0 -5.163993 -0.273301 -3.113395 42 1 0 -3.613138 2.120707 2.212736 43 1 0 3.102532 -1.307201 3.218080 44 1 0 -2.866929 4.390525 -1.200684 45 1 0 5.152804 -1.174412 2.194800 46 1 0 3.064237 0.097345 -1.336051 47 1 0 7.280737 -0.447034 1.210422 48 1 0 5.210216 0.820287 -2.342726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755380 4.676627 0.000000 4 O 4.599893 4.266373 6.292666 0.000000 5 N 5.073770 3.506690 6.083413 2.957289 0.000000 6 N 2.560114 5.326225 8.705750 3.094914 4.810910 7 N 5.960666 4.643369 6.400505 2.824565 1.353465 8 N 7.159274 4.714058 5.975961 4.773202 2.188177 9 N 9.348023 12.813890 15.748262 9.486694 11.058708 10 C 3.851072 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107248 6.372492 2.392319 3.829918 12 C 3.663089 2.940678 6.368652 2.407097 1.449622 13 C 5.014814 2.369915 4.133589 2.419615 2.855132 14 C 3.920852 4.115213 6.398688 2.823933 5.019502 15 C 1.745041 4.151681 7.839011 3.014546 4.311868 16 C 5.234249 1.352246 3.588348 3.734388 3.369574 17 C 6.251327 3.613604 3.610506 2.745980 3.613031 18 C 2.534341 6.247142 9.962952 4.363007 5.656165 19 C 6.542583 2.333214 2.343799 4.864677 4.395176 20 C 7.400044 4.108181 2.353821 4.133922 4.586310 21 C 5.942907 3.577086 5.813223 4.189442 1.340483 22 C 1.715558 6.006586 10.146981 5.111249 5.867969 23 C 7.497699 3.587464 1.341106 4.989530 4.889811 24 C 3.981608 7.622069 11.115789 5.148931 6.606838 25 C 7.097859 5.188836 6.301238 4.032965 2.089257 26 C 4.705625 8.724190 12.422808 6.530677 7.789169 27 C 4.968937 8.020905 11.039590 4.835907 6.609374 28 C 6.079611 9.992378 13.521584 7.446528 8.794940 29 C 6.287197 9.382052 12.256464 6.007872 7.765128 30 C 6.759432 10.288430 13.446926 7.222887 8.784958 31 C 8.190467 11.681303 14.707516 8.451311 10.023192 32 H 2.775268 2.360177 6.080126 3.304471 4.075730 33 H 3.334538 3.904181 7.419204 2.568666 2.075252 34 H 3.346105 2.317258 6.386467 3.352839 2.059632 35 H 4.387963 4.966401 6.945109 2.534455 5.202465 36 H 4.787562 3.924824 5.467774 3.116376 5.151488 37 H 3.827509 4.629208 7.092694 3.850281 5.928581 38 H 5.212951 4.584276 6.350678 0.972467 2.488864 39 H 6.458477 4.491684 4.493316 2.328618 3.847645 40 H 6.948991 2.570442 2.608379 5.836211 5.085381 41 H 8.352863 5.191096 2.597629 4.752814 5.391927 42 H 5.822986 3.152989 5.825109 4.845604 2.128032 43 H 2.452443 6.815665 11.105708 6.150815 6.683465 44 H 8.043908 6.190886 6.756432 4.633714 3.130110 45 H 4.439284 8.714754 12.667103 7.041167 8.081682 46 H 4.898201 7.387396 10.111409 3.882206 5.891490 47 H 6.780242 10.858759 14.518130 8.493316 9.731447 48 H 7.108245 9.845533 12.366886 6.148348 8.026207 6 7 8 9 10 6 N 0.000000 7 N 5.130269 0.000000 8 N 6.979999 2.254789 0.000000 9 N 7.612558 10.697993 12.767958 0.000000 10 C 3.203392 2.980916 4.424083 10.334320 0.000000 11 C 2.491435 4.471337 5.864659 10.046190 1.558373 12 C 3.551103 2.430203 3.603352 10.353299 1.548998 13 C 4.652175 3.361853 4.203316 11.780279 1.536038 14 C 3.034544 5.407026 6.926110 10.127973 2.553819 15 C 1.297429 4.929548 6.487638 8.869567 2.546991 16 C 5.509464 4.205425 4.389639 12.885838 2.574303 17 C 5.475755 3.644283 4.509906 12.167626 2.548415 18 C 1.379286 6.027083 7.802545 6.864830 4.411204 19 C 6.842342 5.099619 4.860053 14.184227 3.864217 20 C 6.815268 4.634691 4.967879 13.523861 3.842662 21 C 6.049090 2.199935 1.323611 12.300854 3.533932 22 C 2.314164 6.502355 7.985053 7.766136 4.791683 23 C 7.380639 5.253390 5.111355 14.449683 4.328429 24 C 2.458217 6.738714 8.669608 5.389337 5.515986 25 C 6.440675 1.321883 1.355364 11.802780 4.085028 26 C 3.736017 7.974360 9.821208 4.831787 6.818834 27 C 2.841353 6.461763 8.566166 4.832338 5.546871 28 C 4.873830 8.821064 10.747635 3.509328 7.912091 29 C 4.223947 7.475527 9.609642 3.509785 6.841051 30 C 5.069638 8.599586 10.652055 2.595178 7.922575 31 C 6.470779 9.730566 11.798672 1.159995 9.244060 32 H 3.327952 4.961053 5.978745 10.940143 2.140764 33 H 2.963690 2.720389 4.198922 9.368093 2.164690 34 H 3.990843 3.305023 3.917090 10.997537 2.197736 35 H 2.808407 5.334563 7.110501 9.347218 2.829944 36 H 4.068602 5.512324 6.830489 11.091679 2.771300 37 H 3.275043 6.411613 7.883659 10.194479 3.500352 38 H 3.769391 1.992605 4.082473 9.652688 1.934928 39 H 5.246959 3.539906 4.826374 11.463904 2.713422 40 H 7.577856 5.922460 5.387734 15.027249 4.725764 41 H 7.554750 5.218162 5.569319 13.929864 4.711396 42 H 6.375024 3.227743 2.152829 12.896884 3.924993 43 H 3.356721 7.350485 8.732455 7.730747 5.807840 44 H 7.161898 2.101101 2.150393 12.001461 4.923951 45 H 4.090990 8.431005 10.131301 5.633760 7.126063 46 H 2.472462 5.646612 7.817483 5.649997 4.744201 47 H 5.836489 9.802128 11.669261 3.492061 8.899982 48 H 4.856370 7.559989 9.748343 3.492510 7.154036 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526743 2.528208 0.000000 14 C 1.532141 3.910892 3.075529 0.000000 15 C 1.507526 2.900582 3.870918 2.495299 0.000000 16 C 3.166961 3.088391 1.393893 3.837949 4.492068 17 C 3.567070 3.638473 1.394848 3.628309 4.912649 18 C 3.672787 4.411600 5.890160 4.293276 2.217670 19 C 4.447781 4.387819 2.448943 4.861013 5.831810 20 C 4.744638 4.798015 2.438515 4.689432 6.168597 21 C 4.829776 2.528393 3.456421 6.032863 5.414042 22 C 3.915459 4.551113 6.182001 4.770529 2.436316 23 C 5.075502 5.073318 2.792492 5.193674 6.529366 24 C 4.941023 5.523428 7.021076 5.352745 3.585954 25 C 5.612394 3.475155 4.082741 6.531267 6.171762 26 C 6.160042 6.702977 8.326557 6.588461 4.722496 27 C 5.225912 5.710075 7.008889 5.442268 4.126470 28 C 7.353922 7.816601 9.424305 7.674045 5.972481 29 C 6.587296 6.980446 8.277373 6.710145 5.511162 30 C 7.538320 7.938199 9.403743 7.727741 6.302813 31 C 8.919028 9.261825 10.705477 9.041746 7.719918 32 H 1.093368 2.820445 2.635089 2.149376 2.110274 33 H 2.842351 1.091645 3.462450 4.184172 2.624546 34 H 2.746427 1.088995 2.863240 4.224681 3.072391 35 H 2.167554 4.191483 3.541543 1.090542 2.755608 36 H 2.171109 4.245529 2.704385 1.092563 3.447506 37 H 2.163675 4.706013 4.018086 1.092474 2.726290 38 H 3.224478 2.424254 2.713643 3.780713 3.754863 39 H 3.754678 3.880231 2.130411 3.633843 4.938888 40 H 5.160679 5.067997 3.424297 5.641566 6.474502 41 H 5.625702 5.706015 3.422495 5.392201 7.024271 42 H 4.987970 2.864161 3.752830 6.272099 5.569122 43 H 4.950313 5.421732 7.181569 5.813776 3.495954 44 H 6.467522 4.458265 4.880713 7.254562 7.021157 45 H 6.338536 6.920725 8.607357 6.861600 4.845945 46 H 4.582951 5.062843 6.147793 4.727877 3.726473 47 H 8.289237 8.742356 10.415587 8.629884 6.866050 48 H 7.054475 7.379927 8.513164 7.064747 6.144360 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630559 6.796718 0.000000 19 C 1.383865 2.783045 7.992302 0.000000 20 C 2.756218 1.390718 8.135581 2.424634 0.000000 21 C 3.512284 4.146580 6.839037 4.231716 4.779676 22 C 6.655562 7.280654 1.367525 8.010983 8.550831 23 C 2.364911 2.384075 8.635281 1.385967 1.384972 24 C 7.900551 7.769797 1.475711 9.254071 9.142637 25 C 4.684442 4.172297 7.311650 5.295901 4.835155 26 C 9.124125 9.134333 2.510016 10.489397 10.501576 27 C 8.073729 7.529229 2.484027 9.380201 8.907357 28 C 10.313414 10.123096 3.780478 11.671380 11.503205 29 C 9.392517 8.694769 3.763651 10.680770 10.061244 30 C 10.434998 9.928213 4.269687 11.759721 11.305448 31 C 11.782733 11.147593 5.704848 13.092439 12.514365 32 H 2.751605 3.851121 4.310072 3.981709 4.821346 33 H 4.138240 4.472322 3.619726 5.461279 5.724288 34 H 2.923685 4.160088 4.698807 4.202646 5.157669 35 H 4.564371 3.834108 4.110075 5.586251 4.990230 36 H 3.375681 3.006504 5.356525 4.162650 3.855296 37 H 4.557302 4.631790 4.321667 5.525762 5.585530 38 H 3.997452 2.872338 4.913109 5.045445 4.186697 39 H 3.350802 1.082976 6.587395 3.865986 2.145375 40 H 2.151581 3.865431 8.647418 1.082440 3.409955 41 H 3.839261 2.163305 8.902050 3.399868 1.083115 42 H 3.413541 4.633237 7.090550 4.060070 5.146724 43 H 7.572851 8.317724 2.212359 8.918010 9.575064 44 H 5.568907 4.711321 8.037574 6.063900 5.265374 45 H 9.262040 9.535403 2.740321 10.627920 10.875487 46 H 7.296775 6.558429 2.673268 8.561088 7.928203 47 H 11.252775 11.158101 4.654791 12.618395 12.535925 48 H 9.717848 8.765489 4.630822 10.952256 10.099654 21 22 23 24 25 21 C 0.000000 22 C 6.887871 0.000000 23 C 4.793446 8.844287 0.000000 24 C 7.842971 2.537888 9.783417 0.000000 25 C 2.091290 7.716101 5.337612 8.015723 0.000000 26 C 8.968705 3.031563 11.090654 1.400533 9.219031 27 C 7.911789 3.763479 9.721620 1.400282 7.722720 28 C 9.999146 4.411652 12.189206 2.421700 10.038025 29 C 9.059573 4.946469 10.951973 2.422021 8.677970 30 C 10.041024 5.207920 12.127721 2.794160 9.793633 31 C 11.273016 6.619124 13.399421 4.229343 10.874211 32 H 4.832734 4.221097 4.846587 5.693980 5.970462 33 H 3.238942 3.841603 6.110546 4.617439 3.884543 34 H 2.644524 4.519275 5.146426 5.957356 4.136241 35 H 6.343446 4.880620 5.735292 4.918612 6.513563 36 H 6.019904 5.791764 4.337525 6.413361 6.495717 37 H 6.910568 4.656995 5.955658 5.393462 7.551915 38 H 3.704667 5.656292 5.087340 5.588758 3.184486 39 H 4.595880 7.261614 3.369155 7.389796 4.182852 40 H 4.722241 8.516194 2.161390 9.973703 6.026486 41 H 5.584092 9.420637 2.144255 9.811991 5.308948 42 H 1.080325 6.935618 4.875576 8.213599 3.150650 43 H 7.626895 1.079885 9.814539 2.942668 8.520695 44 H 3.135550 8.553190 5.900923 8.605791 1.080411 45 H 9.184431 2.744566 11.344304 2.162201 9.659528 46 H 7.221943 4.025509 8.807346 2.146585 6.913705 47 H 10.899319 5.074803 13.184724 3.404352 11.000607 48 H 9.326903 5.884760 11.093230 3.404991 8.707351 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788424 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454141 1.435184 32 H 6.803822 6.149365 8.073736 7.527833 8.391053 33 H 5.757615 4.828277 6.832247 6.066880 6.965528 34 H 7.023553 6.362575 8.230814 7.672668 8.517437 35 H 6.212377 4.762395 7.163760 5.942960 7.048867 36 H 7.669800 6.423147 8.738883 7.661829 8.736577 37 H 6.492453 5.654761 7.606919 6.901386 7.786438 38 H 6.948268 5.177856 7.789944 6.254212 7.489516 39 H 8.782836 6.971218 9.663848 8.044092 9.336620 40 H 11.151015 10.207402 12.381730 11.535227 12.558766 41 H 11.193732 9.449278 12.122604 10.524544 11.819444 42 H 9.270994 8.448432 10.383621 9.653828 10.558200 43 H 2.929463 4.299316 4.257883 5.300014 5.282863 44 H 9.812857 8.162244 10.524572 8.998390 10.153307 45 H 1.084260 3.402124 2.131748 3.872913 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797741 0.000000 33 H 8.279912 3.311375 0.000000 34 H 9.881739 2.593481 1.778241 0.000000 35 H 8.298217 3.058453 4.283863 4.731152 0.000000 36 H 10.024283 2.492572 4.743944 4.530557 1.775879 37 H 9.105340 2.474346 4.898130 4.856637 1.774418 38 H 8.656530 4.034874 2.572730 3.479125 3.481580 39 H 10.487030 4.307059 4.508516 4.617236 3.520232 40 H 13.918198 4.511739 6.141408 4.678051 6.461749 41 H 12.964803 5.797354 6.571427 6.157475 5.546202 42 H 11.838429 4.756468 3.632024 2.540592 6.742347 43 H 6.622774 5.156422 4.671960 5.293522 5.938721 44 H 11.138714 6.907498 4.774818 5.187907 7.120417 45 H 4.583628 6.828174 6.012288 7.076454 6.644599 46 H 4.597345 5.589892 4.283241 5.827576 3.960907 47 H 2.675812 8.947562 7.746823 9.088842 8.163808 48 H 2.675813 8.060017 6.517615 8.175709 6.188310 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980102 4.815735 0.000000 39 H 3.152667 4.691565 2.393514 0.000000 40 H 4.970437 6.179299 6.022923 4.948348 0.000000 41 H 4.520303 6.286927 4.733634 2.493934 4.298068 42 H 6.245979 7.042946 4.522050 5.254020 4.318970 43 H 6.830340 5.623603 6.644782 8.319443 9.355946 44 H 7.183435 8.308048 3.708326 4.557428 6.825410 45 H 7.949657 6.655053 7.500211 9.294546 11.201773 46 H 5.631736 5.100411 4.219256 5.944365 9.440594 47 H 9.706779 8.492835 8.836217 10.724683 13.291484 48 H 7.932292 7.349150 6.309598 8.009360 11.863997 41 42 43 44 45 41 H 0.000000 42 H 6.041863 0.000000 43 H 10.463841 7.606674 0.000000 44 H 5.539516 4.166574 9.360770 0.000000 45 H 11.637235 9.364820 2.295288 10.335083 0.000000 46 H 8.426156 7.827849 4.765955 7.323144 4.294926 47 H 13.175618 11.237190 4.714655 11.497415 2.454828 48 H 10.460119 10.014734 6.315940 8.904557 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478158 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627177 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9246178242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8825011115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2505 982. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000003545 -0.000002353 2 9 0.000000356 -0.000002294 -0.000000341 3 9 -0.000000488 0.000002011 0.000000402 4 8 -0.000000413 0.000001712 0.000000504 5 7 0.000000111 -0.000000816 0.000003420 6 7 -0.000000105 -0.000000569 -0.000001516 7 7 -0.000000034 0.000000482 0.000004192 8 7 0.000000084 -0.000000833 0.000005436 9 7 -0.000000399 0.000001893 -0.000000574 10 6 -0.000000073 0.000000126 0.000000342 11 6 0.000000033 -0.000000305 -0.000001699 12 6 0.000000231 -0.000001284 0.000001323 13 6 -0.000000210 0.000000635 0.000000216 14 6 -0.000000258 0.000001128 -0.000003087 15 6 0.000000231 -0.000001163 -0.000001960 16 6 0.000000367 -0.000000446 -0.000000190 17 6 -0.000000409 0.000002429 0.000000637 18 6 0.000000296 -0.000001373 -0.000001686 19 6 -0.000000200 -0.000000176 -0.000000108 20 6 -0.000000390 0.000002878 0.000000621 21 6 0.000000625 -0.000001813 0.000004129 22 6 0.000000557 -0.000003308 -0.000002166 23 6 -0.000000099 0.000001540 0.000000631 24 6 0.000000069 -0.000000855 -0.000001613 25 6 0.000000141 0.000000772 0.000005750 26 6 0.000000325 -0.000001682 -0.000002075 27 6 -0.000000166 0.000000864 -0.000000856 28 6 0.000000078 -0.000001043 -0.000001894 29 6 -0.000000127 0.000001533 -0.000000445 30 6 -0.000000094 0.000000619 -0.000001076 31 6 -0.000000310 0.000001375 -0.000000702 32 1 0.000000264 -0.000001444 -0.000002130 33 1 0.000000298 -0.000001504 0.000001621 34 1 0.000000463 -0.000002530 0.000001035 35 1 -0.000000455 0.000002158 -0.000002692 36 1 -0.000000375 0.000001734 -0.000003054 37 1 -0.000000207 0.000000678 -0.000004457 38 1 -0.000000220 0.000001823 0.000001903 39 1 -0.000000521 0.000003425 0.000000833 40 1 0.000000238 -0.000001179 -0.000000161 41 1 -0.000000742 0.000004236 0.000000944 42 1 0.000000505 -0.000002832 0.000003781 43 1 0.000000719 -0.000004366 -0.000002324 44 1 -0.000000148 0.000001658 0.000006588 45 1 0.000000475 -0.000003054 -0.000002541 46 1 -0.000000293 0.000001623 -0.000000469 47 1 0.000000249 -0.000001806 -0.000002129 48 1 -0.000000511 0.000002890 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006588 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000069 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 5.05D-11 DEPred=-1.93D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.14346009D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987522D-03 Quartic linear search produced a step of -0.87330. Iteration 1 RMS(Cart)= 0.00002967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 -0.00000 0.00000 -0.00000 0.00000 1.92095 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84320 0.00000 0.00001 0.00000 0.00001 -2.84318 D6 -0.75745 0.00000 0.00001 0.00000 0.00001 -0.75743 D7 1.35574 -0.00000 0.00001 0.00000 0.00001 1.35575 D8 3.03744 0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 -0.00000 0.00000 0.00983 D10 -1.02793 -0.00000 -0.00001 0.00000 -0.00001 -1.02794 D11 1.05843 -0.00000 -0.00001 0.00000 -0.00001 1.05842 D12 3.12155 -0.00000 -0.00001 0.00000 -0.00001 3.12154 D13 1.97340 -0.00000 -0.00002 0.00000 -0.00001 1.97338 D14 -2.22343 -0.00000 -0.00001 -0.00000 -0.00001 -2.22345 D15 -0.16031 -0.00000 -0.00001 0.00000 -0.00001 -0.16032 D16 -0.01599 0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11910 -0.00000 0.00000 0.00000 0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 0.00000 -0.00000 3.13553 D26 0.01436 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13859 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92117 -0.00000 -0.00001 0.00000 -0.00000 -0.92118 D31 1.25052 -0.00000 -0.00001 0.00000 -0.00001 1.25051 D32 -2.98701 -0.00000 -0.00001 0.00000 -0.00001 -2.98702 D33 -2.99198 -0.00000 -0.00001 0.00000 -0.00001 -2.99199 D34 -0.82029 -0.00000 -0.00001 0.00000 -0.00001 -0.82030 D35 1.22536 -0.00000 -0.00001 0.00000 -0.00001 1.22536 D36 1.17485 -0.00000 -0.00001 0.00000 -0.00000 1.17485 D37 -2.93664 -0.00000 -0.00001 0.00000 -0.00001 -2.93665 D38 -0.89099 -0.00000 -0.00001 0.00000 -0.00001 -0.89099 D39 1.23015 -0.00000 -0.00001 0.00000 -0.00000 1.23015 D40 -0.85399 -0.00000 -0.00001 0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00001 0.00000 -0.00001 -2.96120 D42 -2.99823 0.00000 -0.00001 0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00001 0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 -0.00001 0.00000 -0.00001 -0.90640 D45 -0.88803 0.00000 -0.00000 0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 0.00000 -0.00000 1.20381 D48 -3.07154 -0.00000 -0.00001 -0.00000 -0.00001 -3.07155 D49 0.06360 -0.00000 -0.00001 -0.00000 -0.00001 0.06359 D50 1.14877 -0.00000 -0.00001 -0.00000 -0.00001 1.14877 D51 -1.99927 -0.00000 -0.00001 -0.00000 -0.00001 -1.99928 D52 -0.96992 0.00000 -0.00001 -0.00000 -0.00001 -0.96993 D53 2.16522 -0.00000 -0.00001 -0.00000 -0.00001 2.16521 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 -0.00000 -0.00000 1.02058 D60 -3.12414 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93002 -0.00000 -0.00001 0.00000 -0.00001 1.93002 D64 -1.22225 -0.00000 -0.00001 -0.00000 -0.00001 -1.22226 D65 -2.17093 -0.00000 -0.00001 0.00000 -0.00001 -2.17094 D66 0.95999 -0.00000 -0.00001 0.00000 -0.00001 0.95998 D67 -0.10472 -0.00000 -0.00001 0.00000 -0.00001 -0.10473 D68 3.02619 -0.00000 -0.00001 -0.00000 -0.00001 3.02618 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13088 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12333 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13044 D88 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00410 D89 -2.92622 -0.00000 -0.00003 -0.00001 -0.00004 -2.92626 D90 0.21700 -0.00000 -0.00003 -0.00001 -0.00004 0.21696 D91 0.23005 -0.00000 -0.00003 -0.00001 -0.00005 0.23000 D92 -2.90992 -0.00000 -0.00003 -0.00001 -0.00004 -2.90996 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.115152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701290 2.596194 2 9 0 -3.549675 -0.999930 1.766504 3 9 0 -6.991862 -0.956894 -1.398987 4 8 0 -0.814836 0.236504 -1.265628 5 7 0 -2.119228 2.019140 0.700664 6 7 0 1.555784 -1.052667 0.249856 7 7 0 -1.848961 2.725759 -0.421616 8 7 0 -3.658799 3.572162 0.623450 9 7 0 8.633196 0.990275 -1.670471 10 6 0 -1.514159 -0.222358 -0.134569 11 6 0 -0.878711 -1.580832 0.288848 12 6 0 -1.367224 0.817534 1.004039 13 6 0 -2.998766 -0.433030 -0.467691 14 6 0 -0.818966 -2.561863 -0.886509 15 6 0 0.489513 -1.408369 0.897826 16 6 0 -3.943039 -0.806152 0.487331 17 6 0 -3.470924 -0.247451 -1.767009 18 6 0 2.659044 -0.984258 1.074821 19 6 0 -5.286132 -0.988476 0.208148 20 6 0 -4.810082 -0.419761 -2.100269 21 6 0 -3.203823 2.529781 1.300492 22 6 0 2.417615 -1.300370 2.383220 23 6 0 -5.695396 -0.787371 -1.100655 24 6 0 3.954097 -0.573982 0.498421 25 6 0 -2.799296 3.644584 -0.422026 26 6 0 5.152289 -0.726649 1.207310 27 6 0 3.990534 -0.016950 -0.785782 28 6 0 6.357726 -0.323962 0.655556 29 6 0 5.190572 0.387240 -1.349109 30 6 0 6.379786 0.236103 -0.627246 31 6 0 7.625989 0.652908 -1.204311 32 1 0 -1.530188 -1.997607 1.061720 33 1 0 -0.313078 1.081631 1.107567 34 1 0 -1.735268 0.429403 1.952621 35 1 0 -0.160362 -2.178900 -1.666805 36 1 0 -1.815129 -2.714670 -1.308415 37 1 0 -0.436401 -3.527069 -0.546625 38 1 0 -1.012759 1.183300 -1.366100 39 1 0 -2.758132 0.033412 -2.532437 40 1 0 -5.983027 -1.274981 0.985277 41 1 0 -5.163988 -0.273265 -3.113397 42 1 0 -3.613174 2.120684 2.212727 43 1 0 3.102535 -1.307200 3.218080 44 1 0 -2.866917 4.390537 -1.200659 45 1 0 5.152799 -1.174326 2.194834 46 1 0 3.064250 0.097259 -1.336090 47 1 0 7.280731 -0.446959 1.210449 48 1 0 5.210229 0.820191 -2.342772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755388 4.676627 0.000000 4 O 4.599887 4.266373 6.292666 0.000000 5 N 5.073766 3.506705 6.083411 2.957286 0.000000 6 N 2.560113 5.326229 8.705752 3.094914 4.810918 7 N 5.960654 4.643388 6.400517 2.824564 1.353465 8 N 7.159275 4.714076 5.975944 4.773192 2.188177 9 N 9.348025 12.813901 15.748258 9.486695 11.058728 10 C 3.851069 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107243 6.372496 2.392319 3.829919 12 C 3.663086 2.940684 6.368649 2.407097 1.449622 13 C 5.014815 2.369915 4.133589 2.419614 2.855132 14 C 3.920855 4.115201 6.398688 2.823935 5.019501 15 C 1.745041 4.151682 7.839015 3.014543 4.311870 16 C 5.234252 1.352246 3.588348 3.734388 3.369581 17 C 6.251329 3.613604 3.610506 2.745979 3.613022 18 C 2.534341 6.247149 9.962955 4.363004 5.656172 19 C 6.542588 2.333214 2.343799 4.864677 4.395180 20 C 7.400048 4.108181 2.353821 4.133921 4.586302 21 C 5.942911 3.577100 5.813203 4.189434 1.340483 22 C 1.715558 6.006593 10.146987 5.111244 5.867971 23 C 7.497705 3.587464 1.341106 4.989529 4.889809 24 C 3.981609 7.622077 11.115791 5.148930 6.606850 25 C 7.097851 5.188857 6.301243 4.032958 2.089257 26 C 4.705624 8.724194 12.422810 6.530671 7.789159 27 C 4.968939 8.020920 11.039590 4.835915 6.609416 28 C 6.079611 9.992383 13.521584 7.446523 8.794936 29 C 6.287199 9.382068 12.256463 6.007879 7.765168 30 C 6.759433 10.288441 13.446926 7.222888 8.784976 31 C 8.190468 11.681314 14.707513 8.451312 10.023212 32 H 2.775268 2.360171 6.080135 3.304471 4.075732 33 H 3.334526 3.904184 7.419202 2.568668 2.075251 34 H 3.346110 2.317262 6.386460 3.352839 2.059632 35 H 4.387968 4.966389 6.945101 2.534454 5.202462 36 H 4.787564 3.924807 5.467774 3.116383 5.151488 37 H 3.827514 4.629197 7.092700 3.850281 5.928581 38 H 5.212938 4.584283 6.350684 0.972467 2.488859 39 H 6.458478 4.491685 4.493316 2.328616 3.847631 40 H 6.948997 2.570441 2.608380 5.836211 5.085389 41 H 8.352868 5.191096 2.597628 4.752813 5.391915 42 H 5.822998 3.152996 5.825075 4.845595 2.128032 43 H 2.452442 6.815672 11.105714 6.150809 6.683467 44 H 8.043898 6.190908 6.756443 4.633708 3.130110 45 H 4.439283 8.714754 12.667108 7.041158 8.081654 46 H 4.898204 7.387416 10.111409 3.882224 5.891556 47 H 6.780241 10.858760 14.518131 8.493308 9.731431 48 H 7.108248 9.845552 12.366883 6.148360 8.026264 6 7 8 9 10 6 N 0.000000 7 N 5.130269 0.000000 8 N 6.980006 2.254789 0.000000 9 N 7.612558 10.697999 12.767982 0.000000 10 C 3.203396 2.980920 4.424077 10.334326 0.000000 11 C 2.491435 4.471339 5.864657 10.046189 1.558373 12 C 3.551114 2.430203 3.603352 10.353320 1.548998 13 C 4.652177 3.361863 4.203308 11.780282 1.536037 14 C 3.034541 5.407029 6.926102 10.127964 2.553819 15 C 1.297429 4.929544 6.487640 8.869567 2.546991 16 C 5.509466 4.205442 4.389642 12.885843 2.574302 17 C 5.475757 3.644286 4.509881 12.167622 2.548415 18 C 1.379286 6.027078 7.802554 6.864831 4.411206 19 C 6.842344 5.099636 4.860052 14.184230 3.864217 20 C 6.815270 4.634696 4.967852 13.523855 3.842662 21 C 6.049101 2.199935 1.323611 12.300884 3.533927 22 C 2.314163 6.502345 7.985059 7.766139 4.791683 23 C 7.380641 5.253402 5.111339 14.449680 4.328429 24 C 2.458217 6.738713 8.669621 5.389338 5.515990 25 C 6.440676 1.321883 1.355364 11.802790 4.085027 26 C 3.736021 7.974335 9.821198 4.831787 6.818832 27 C 2.841349 6.461794 8.566210 4.832338 5.546884 28 C 4.873833 8.821043 10.747631 3.509328 7.912091 29 C 4.223944 7.475556 9.609687 3.509785 6.841062 30 C 5.069639 8.599590 10.652076 2.595178 7.922581 31 C 6.470779 9.730571 11.798695 1.159995 9.244066 32 H 3.327951 4.961057 5.978745 10.940141 2.140764 33 H 2.963704 2.720385 4.198924 9.368120 2.164691 34 H 3.990860 3.305023 3.917091 10.997565 2.197736 35 H 2.808407 5.334561 7.110489 9.347211 2.829942 36 H 4.068601 5.512333 6.830481 11.091672 2.771302 37 H 3.275035 6.411615 7.883655 10.194461 3.500352 38 H 3.769387 1.992602 4.082462 9.652686 1.934928 39 H 5.246961 3.539899 4.826342 11.463897 2.713422 40 H 7.577858 5.922480 5.387741 15.027254 4.725764 41 H 7.554751 5.218163 5.569284 13.929855 4.711396 42 H 6.375041 3.227743 2.152829 12.896924 3.924986 43 H 3.356721 7.350474 8.732464 7.730752 5.807840 44 H 7.161895 2.101101 2.150392 12.001463 4.923952 45 H 4.090997 8.430962 10.131271 5.633760 7.126057 46 H 2.472453 5.646673 7.817553 5.649996 4.744222 47 H 5.836493 9.802095 11.669243 3.492063 8.899978 48 H 4.856365 7.560039 9.748408 3.492510 7.154052 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166959 3.088392 1.393893 3.837941 4.492070 17 C 3.567075 3.638468 1.394848 3.628315 4.912651 18 C 3.672788 4.411610 5.890163 4.293275 2.217671 19 C 4.447781 4.387819 2.448943 4.861007 5.831813 20 C 4.744643 4.798010 2.438514 4.689437 6.168600 21 C 4.829774 2.528394 3.456410 6.032857 5.414047 22 C 3.915459 4.551117 6.182003 4.770530 2.436316 23 C 5.075505 5.073315 2.792492 5.193674 6.529369 24 C 4.941023 5.523443 7.021079 5.352741 3.585954 25 C 5.612393 3.475155 4.082745 6.531266 6.171759 26 C 6.160046 6.702974 8.326556 6.588473 4.722499 27 C 5.225907 5.710113 7.008896 5.442244 4.126467 28 C 7.353925 7.816604 9.424305 7.674052 5.972483 29 C 6.587292 6.980483 8.277379 6.710123 5.511160 30 C 7.538320 7.938218 9.403746 7.727734 6.302813 31 C 8.919028 9.261846 10.705480 9.041738 7.719918 32 H 1.093368 2.820444 2.635094 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184174 2.624547 34 H 2.746429 1.088995 2.863237 4.224682 3.072401 35 H 2.167554 4.191484 3.541536 1.090542 2.755610 36 H 2.171109 4.245530 2.704384 1.092563 3.447506 37 H 2.163675 4.706014 4.018087 1.092474 2.726288 38 H 3.224477 2.424250 2.713649 3.780716 3.754855 39 H 3.754685 3.880223 2.130411 3.633855 4.938891 40 H 5.160678 5.067998 3.424296 5.641557 6.474505 41 H 5.625708 5.706008 3.422495 5.392209 7.024275 42 H 4.987968 2.864162 3.752811 6.272090 5.569132 43 H 4.950313 5.421736 7.181571 5.813777 3.495954 44 H 6.467522 4.458264 4.880720 7.254561 7.021152 45 H 6.338544 6.920708 8.607356 6.861626 4.845951 46 H 4.582942 5.062900 6.147804 4.727835 3.726469 47 H 8.289241 8.742349 10.415585 8.629899 6.866053 48 H 7.054469 7.379975 8.513172 7.064714 6.144356 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630564 6.796719 0.000000 19 C 1.383866 2.783045 7.992307 0.000000 20 C 2.756218 1.390718 8.135582 2.424634 0.000000 21 C 3.512281 4.146555 6.839051 4.231708 4.779649 22 C 6.655567 7.280655 1.367525 8.010989 8.550833 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900556 7.769797 1.475712 9.254075 9.142637 25 C 4.684456 4.172289 7.311649 5.295915 4.835148 26 C 9.124126 9.134331 2.510017 10.489400 10.501575 27 C 8.073738 7.529230 2.484027 9.380208 8.907355 28 C 10.313417 10.123094 3.780479 11.671383 11.503203 29 C 9.392526 8.694768 3.763652 10.680776 10.061241 30 C 10.435004 9.928211 4.269688 11.759725 11.305445 31 C 11.782739 11.147590 5.704849 13.092443 12.514361 32 H 2.751607 3.851131 4.310072 3.981714 4.821356 33 H 4.138240 4.472319 3.619735 5.461278 5.724284 34 H 2.923683 4.160081 4.698825 4.202642 5.157662 35 H 4.564360 3.834105 4.110077 5.586240 4.990226 36 H 3.375670 3.006516 5.356525 4.162640 3.855306 37 H 4.557298 4.631799 4.321661 5.525760 5.585540 38 H 3.997458 2.872343 4.913099 5.045452 4.186702 39 H 3.350802 1.082976 6.587394 3.865986 2.145375 40 H 2.151581 3.865431 8.647423 1.082440 3.409956 41 H 3.839261 2.163305 8.902051 3.399868 1.083115 42 H 3.413528 4.633205 7.090573 4.060049 5.146687 43 H 7.572857 8.317725 2.212360 8.918016 9.575066 44 H 5.568925 4.711317 8.037567 6.063919 5.265373 45 H 9.262040 9.535402 2.740323 10.627923 10.875489 46 H 7.296788 6.558431 2.673268 8.561096 7.928201 47 H 11.252775 11.158098 4.654791 12.618396 12.535923 48 H 9.717859 8.765488 4.630822 10.952263 10.099649 21 22 23 24 25 21 C 0.000000 22 C 6.887883 0.000000 23 C 4.793426 8.844292 0.000000 24 C 7.842990 2.537889 9.783419 0.000000 25 C 2.091290 7.716096 5.337616 8.015724 0.000000 26 C 8.968703 3.031561 11.090656 1.400533 9.219008 27 C 7.911836 3.763484 9.721622 1.400282 7.722755 28 C 9.999150 4.411651 12.189206 2.421700 10.038006 29 C 9.059621 4.946473 10.951974 2.422021 8.678004 30 C 10.041051 5.207922 12.127721 2.794161 9.793641 31 C 11.273045 6.619126 13.399420 4.229344 10.874220 32 H 4.832734 4.221097 4.846596 5.693979 5.970465 33 H 3.238945 3.841602 6.110544 4.617456 3.884541 34 H 2.644525 4.519289 5.146420 5.957378 4.136241 35 H 6.343437 4.880623 5.735284 4.918611 6.513556 36 H 6.019895 5.791765 4.337524 6.413359 6.495720 37 H 6.910565 4.656994 5.955663 5.393452 7.551914 38 H 3.704657 5.656279 5.087346 5.588751 3.184479 39 H 4.595851 7.261613 3.369155 7.389794 4.182832 40 H 4.722240 8.516201 2.161390 9.973708 6.026505 41 H 5.584060 9.420639 2.144255 9.811989 5.308934 42 H 1.080325 6.935640 4.875544 8.213627 3.150650 43 H 7.626908 1.079885 9.814544 2.942670 8.520689 44 H 3.135550 8.553180 5.900934 8.605786 1.080411 45 H 9.184410 2.744559 11.344307 2.162202 9.659485 46 H 7.222013 4.025515 8.807349 2.146585 6.913768 47 H 10.899311 5.074801 13.184724 3.404352 11.000574 48 H 9.326968 5.884765 11.093230 3.404991 8.707407 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803825 6.149361 8.073738 7.527829 8.391053 33 H 5.757609 4.828326 6.832249 6.066927 6.965553 34 H 7.023559 6.362617 8.230825 7.672708 8.517463 35 H 6.212393 4.762370 7.163771 5.942937 7.048862 36 H 7.669812 6.423127 8.738891 7.661811 8.736572 37 H 6.492465 5.654723 7.606924 6.901349 7.786423 38 H 6.948248 5.177867 7.789928 6.254223 7.489513 39 H 8.782833 6.971215 9.663844 8.044088 9.336615 40 H 11.151019 10.207409 12.381733 11.535235 12.558772 41 H 11.193731 9.449273 12.122601 10.524537 11.819438 42 H 9.271004 8.448486 10.383637 9.653883 10.558236 43 H 2.929458 4.299324 4.257881 5.300022 5.282867 44 H 9.812826 8.162273 10.524545 8.998419 10.153307 45 H 1.084260 3.402124 2.131747 3.872912 3.385107 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279938 3.311369 0.000000 34 H 9.881767 2.593481 1.778241 0.000000 35 H 8.298211 3.058453 4.283868 4.731154 0.000000 36 H 10.024277 2.492570 4.743946 4.530555 1.775879 37 H 9.105323 2.474348 4.898130 4.856640 1.774418 38 H 8.656527 4.034875 2.572726 3.479122 3.481580 39 H 10.487024 4.307070 4.508512 4.617229 3.520235 40 H 13.918203 4.511741 6.141408 4.678048 6.461736 41 H 12.964795 5.797366 6.571423 6.157466 5.546201 42 H 11.838468 4.756467 3.632030 2.540594 6.742337 43 H 6.622779 5.156421 4.671958 5.293536 5.938725 44 H 11.138715 6.907502 4.774815 5.187907 7.120410 45 H 4.583628 6.828181 6.012263 7.076446 6.644630 46 H 4.597345 5.589885 4.283316 5.827634 3.960858 47 H 2.675813 8.947566 7.746813 9.088843 8.163827 48 H 2.675813 8.060010 6.517676 8.175759 6.188273 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980113 4.815736 0.000000 39 H 3.152688 4.691579 2.393515 0.000000 40 H 4.970422 6.179294 6.022930 4.948349 0.000000 41 H 4.520317 6.286941 4.733638 2.493934 4.298068 42 H 6.245963 7.042942 4.522041 5.253987 4.318955 43 H 6.830340 5.623602 6.644768 8.319442 9.355954 44 H 7.183441 8.308047 3.708320 4.557412 6.825434 45 H 7.949681 6.655085 7.500184 9.294544 11.201775 46 H 5.631700 5.100350 4.219287 5.944363 9.440604 47 H 9.706795 8.492852 8.836194 10.724679 13.291486 48 H 7.932262 7.349098 6.309620 8.009355 11.864005 41 42 43 44 45 41 H 0.000000 42 H 6.041821 0.000000 43 H 10.463843 7.606700 0.000000 44 H 5.539508 4.166573 9.360759 0.000000 45 H 11.637238 9.364812 2.295271 10.335033 0.000000 46 H 8.426150 7.827921 4.765966 7.323204 4.294927 47 H 13.175615 11.237194 4.714649 11.497372 2.454827 48 H 10.460109 10.014803 6.315950 8.904609 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627176 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9242602812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821435705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1994 882. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2062 123. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000579 -0.000003500 -0.000002302 2 9 0.000000401 -0.000002280 -0.000000406 3 9 -0.000000363 0.000002008 0.000000459 4 8 -0.000000249 0.000001628 0.000000608 5 7 0.000000195 -0.000000798 0.000003260 6 7 0.000000041 -0.000000412 -0.000001655 7 7 -0.000000046 0.000000567 0.000004269 8 7 0.000000158 -0.000000672 0.000005704 9 7 -0.000000294 0.000001940 -0.000000593 10 6 -0.000000016 0.000000147 0.000000150 11 6 0.000000000 -0.000000362 -0.000001739 12 6 0.000000251 -0.000001279 0.000001546 13 6 -0.000000153 0.000000692 0.000000229 14 6 -0.000000246 0.000001148 -0.000003072 15 6 0.000000141 -0.000001287 -0.000001879 16 6 0.000000117 -0.000000517 -0.000000083 17 6 -0.000000371 0.000002342 0.000000638 18 6 0.000000279 -0.000001525 -0.000001784 19 6 0.000000036 -0.000000179 0.000000052 20 6 -0.000000471 0.000002888 0.000000659 21 6 0.000000464 -0.000001802 0.000004160 22 6 0.000000484 -0.000003202 -0.000002135 23 6 -0.000000275 0.000001574 0.000000405 24 6 0.000000065 -0.000000769 -0.000001555 25 6 0.000000094 0.000000564 0.000005510 26 6 0.000000288 -0.000001832 -0.000002038 27 6 -0.000000185 0.000000918 -0.000000768 28 6 0.000000175 -0.000001037 -0.000001761 29 6 -0.000000218 0.000001590 -0.000000589 30 6 -0.000000112 0.000000621 -0.000001070 31 6 -0.000000380 0.000001316 -0.000000717 32 1 0.000000182 -0.000001376 -0.000002180 33 1 0.000000279 -0.000001487 0.000001643 34 1 0.000000486 -0.000002585 0.000001048 35 1 -0.000000437 0.000002160 -0.000002710 36 1 -0.000000370 0.000001760 -0.000003046 37 1 -0.000000228 0.000000690 -0.000004427 38 1 -0.000000284 0.000001820 0.000001861 39 1 -0.000000573 0.000003406 0.000000806 40 1 0.000000195 -0.000001178 -0.000000191 41 1 -0.000000725 0.000004235 0.000000942 42 1 0.000000562 -0.000002864 0.000003745 43 1 0.000000695 -0.000004369 -0.000002324 44 1 -0.000000129 0.000001663 0.000006576 45 1 0.000000484 -0.000003021 -0.000002619 46 1 -0.000000287 0.000001594 -0.000000481 47 1 0.000000256 -0.000001786 -0.000002138 48 1 -0.000000498 0.000002850 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006576 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000064 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -3.27D-11 DEPred=-4.12D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-8.58778203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11332 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 0.00001 0.00001 -2.84317 D6 -0.75743 -0.00000 0.00000 0.00001 0.00001 -0.75742 D7 1.35575 -0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02795 D11 1.05842 -0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12154 -0.00000 0.00000 -0.00001 -0.00001 3.12153 D13 1.97338 -0.00000 0.00000 -0.00001 -0.00001 1.97337 D14 -2.22345 0.00000 0.00000 -0.00001 -0.00001 -2.22346 D15 -0.16032 -0.00000 0.00000 -0.00001 -0.00001 -0.16033 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92118 D31 1.25051 0.00000 0.00000 -0.00001 -0.00001 1.25051 D32 -2.98702 -0.00000 0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99199 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00001 -0.82030 D35 1.22536 -0.00000 0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 -0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 0.00000 0.00000 -0.00001 -0.00001 -2.93665 D38 -0.89099 -0.00000 0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07155 -0.00000 0.00000 -0.00001 -0.00001 -3.07156 D49 0.06359 -0.00000 0.00000 -0.00001 -0.00001 0.06358 D50 1.14877 -0.00000 0.00000 -0.00001 -0.00001 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00001 -1.99929 D52 -0.96993 0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16521 0.00000 0.00000 -0.00001 -0.00001 2.16520 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02058 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93002 -0.00000 0.00000 -0.00001 -0.00001 1.93000 D64 -1.22226 -0.00000 0.00000 -0.00001 -0.00001 -1.22227 D65 -2.17094 -0.00000 0.00000 -0.00001 -0.00001 -2.17095 D66 0.95998 0.00000 0.00000 -0.00001 -0.00001 0.95997 D67 -0.10473 -0.00000 0.00000 -0.00001 -0.00001 -0.10474 D68 3.02618 0.00000 0.00000 -0.00001 -0.00001 3.02617 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92626 -0.00000 0.00000 -0.00005 -0.00005 -2.92632 D90 0.21696 -0.00000 0.00000 -0.00005 -0.00005 0.21690 D91 0.23000 -0.00000 0.00000 -0.00006 -0.00006 0.22994 D92 -2.90996 -0.00000 0.00000 -0.00006 -0.00006 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.016393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701278 2.596196 2 9 0 -3.549681 -0.999965 1.766491 3 9 0 -6.991857 -0.956882 -1.399011 4 8 0 -0.814833 0.236520 -1.265613 5 7 0 -2.119239 2.019135 0.700688 6 7 0 1.555787 -1.052669 0.249856 7 7 0 -1.848957 2.725769 -0.421579 8 7 0 -3.658817 3.572150 0.623468 9 7 0 8.633199 0.990246 -1.670498 10 6 0 -1.514160 -0.222355 -0.134561 11 6 0 -0.878709 -1.580831 0.288848 12 6 0 -1.367235 0.817527 1.004057 13 6 0 -2.998765 -0.433027 -0.467692 14 6 0 -0.818962 -2.561855 -0.886515 15 6 0 0.489515 -1.408368 0.897826 16 6 0 -3.943040 -0.806167 0.487320 17 6 0 -3.470919 -0.247426 -1.767008 18 6 0 2.659047 -0.984253 1.074820 19 6 0 -5.286132 -0.988489 0.208129 20 6 0 -4.810075 -0.419733 -2.100276 21 6 0 -3.203847 2.529762 1.300504 22 6 0 2.417616 -1.300357 2.383222 23 6 0 -5.695391 -0.787362 -1.100671 24 6 0 3.954100 -0.573983 0.498417 25 6 0 -2.799295 3.644590 -0.421992 26 6 0 5.152285 -0.726583 1.207332 27 6 0 3.990545 -0.017023 -0.785817 28 6 0 6.357721 -0.323903 0.655573 29 6 0 5.190583 0.387158 -1.349150 30 6 0 6.379790 0.236088 -0.627261 31 6 0 7.625993 0.652885 -1.204332 32 1 0 -1.530184 -1.997612 1.061717 33 1 0 -0.313092 1.081626 1.107597 34 1 0 -1.735287 0.429386 1.952632 35 1 0 -0.160359 -2.178886 -1.666809 36 1 0 -1.815125 -2.714660 -1.308422 37 1 0 -0.436396 -3.527062 -0.546638 38 1 0 -1.012752 1.183318 -1.366074 39 1 0 -2.758124 0.033453 -2.532429 40 1 0 -5.983028 -1.275010 0.985251 41 1 0 -5.163978 -0.273219 -3.113402 42 1 0 -3.613212 2.120652 2.212727 43 1 0 3.102534 -1.307185 3.218082 44 1 0 -2.866907 4.390554 -1.200616 45 1 0 5.152790 -1.174199 2.194884 46 1 0 3.064267 0.097135 -1.336147 47 1 0 7.280721 -0.446847 1.210488 48 1 0 5.210246 0.820052 -2.342837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599876 4.266374 6.292665 0.000000 5 N 5.073753 3.506717 6.083405 2.957284 0.000000 6 N 2.560113 5.326233 8.705754 3.094913 4.810929 7 N 5.960634 4.643405 6.400524 2.824565 1.353465 8 N 7.159264 4.714091 5.975927 4.773185 2.188177 9 N 9.348028 12.813914 15.748250 9.486693 11.058755 10 C 3.851063 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107238 6.372500 2.392319 3.829919 12 C 3.663073 2.940689 6.368644 2.407098 1.449622 13 C 5.014814 2.369916 4.133589 2.419614 2.855131 14 C 3.920861 4.115187 6.398688 2.823939 5.019502 15 C 1.745041 4.151684 7.839020 3.014539 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369585 17 C 6.251330 3.613605 3.610506 2.745978 3.613012 18 C 2.534341 6.247156 9.962958 4.362998 5.656176 19 C 6.542594 2.333214 2.343800 4.864677 4.395182 20 C 7.400052 4.108181 2.353821 4.133919 4.586292 21 C 5.942904 3.577111 5.813182 4.189428 1.340483 22 C 1.715558 6.006598 10.146991 5.111233 5.867964 23 C 7.497710 3.587463 1.341107 4.989528 4.889804 24 C 3.981610 7.622086 11.115791 5.148926 6.606862 25 C 7.097834 5.188876 6.301244 4.032956 2.089256 26 C 4.705625 8.724196 12.422811 6.530659 7.789140 27 C 4.968942 8.020939 11.039588 4.835922 6.609471 28 C 6.079612 9.992388 13.521583 7.446513 8.794926 29 C 6.287202 9.382086 12.256458 6.007886 7.765223 30 C 6.759436 10.288453 13.446922 7.222886 8.784998 31 C 8.190471 11.681326 14.707507 8.451311 10.023237 32 H 2.775269 2.360164 6.080146 3.304472 4.075731 33 H 3.334504 3.904187 7.419198 2.568672 2.075251 34 H 3.346105 2.317265 6.386452 3.352840 2.059632 35 H 4.387973 4.966378 6.945097 2.534458 5.202464 36 H 4.787569 3.924787 5.467773 3.116389 5.151487 37 H 3.827526 4.629182 7.092703 3.850284 5.928582 38 H 5.212920 4.584288 6.350688 0.972467 2.488857 39 H 6.458476 4.491685 4.493316 2.328614 3.847616 40 H 6.949003 2.570440 2.608381 5.836211 5.085394 41 H 8.352872 5.191095 2.597628 4.752812 5.391901 42 H 5.822999 3.153001 5.825042 4.845589 2.128033 43 H 2.452441 6.815678 11.105719 6.150798 6.683457 44 H 8.043878 6.190929 6.756452 4.633706 3.130110 45 H 4.439283 8.714751 12.667113 7.041143 8.081610 46 H 4.898209 7.387442 10.111406 3.882244 5.891648 47 H 6.780241 10.858760 14.518130 8.493295 9.731403 48 H 7.108251 9.845576 12.366875 6.148373 8.026344 6 7 8 9 10 6 N 0.000000 7 N 5.130273 0.000000 8 N 6.980016 2.254789 0.000000 9 N 7.612557 10.698011 12.768013 0.000000 10 C 3.203400 2.980924 4.424074 10.334331 0.000000 11 C 2.491434 4.471341 5.864655 10.046186 1.558374 12 C 3.551128 2.430202 3.603351 10.353345 1.548997 13 C 4.652179 3.361871 4.203301 11.780282 1.536037 14 C 3.034537 5.407034 6.926098 10.127951 2.553819 15 C 1.297429 4.929540 6.487641 8.869567 2.546991 16 C 5.509469 4.205455 4.389644 12.885848 2.574302 17 C 5.475758 3.644286 4.509860 12.167613 2.548415 18 C 1.379286 6.027070 7.802559 6.864832 4.411207 19 C 6.842347 5.099649 4.860050 14.184231 3.864217 20 C 6.815271 4.634698 4.967827 13.523844 3.842662 21 C 6.049115 2.199935 1.323611 12.300920 3.533922 22 C 2.314163 6.502326 7.985054 7.766143 4.791678 23 C 7.380643 5.253409 5.111324 14.449674 4.328429 24 C 2.458216 6.738711 8.669634 5.389339 5.515992 25 C 6.440680 1.321883 1.355364 11.802806 4.085028 26 C 3.736026 7.974301 9.821176 4.831788 6.818827 27 C 2.841342 6.461839 8.566270 4.832338 5.546898 28 C 4.873836 8.821016 10.747618 3.509329 7.912088 29 C 4.223939 7.475601 9.609749 3.509784 6.841075 30 C 5.069638 8.599598 10.652101 2.595178 7.922586 31 C 6.470779 9.730582 11.798724 1.159995 9.244071 32 H 3.327950 4.961060 5.978745 10.940139 2.140765 33 H 2.963721 2.720380 4.198924 9.368152 2.164692 34 H 3.990877 3.305022 3.917092 10.997597 2.197735 35 H 2.808403 5.334566 7.110484 9.347196 2.829942 36 H 4.068598 5.512341 6.830474 11.091659 2.771302 37 H 3.275029 6.411619 7.883651 10.194443 3.500353 38 H 3.769384 1.992602 4.082456 9.652684 1.934930 39 H 5.246961 3.539892 4.826314 11.463883 2.713422 40 H 7.577861 5.922495 5.387745 15.027258 4.725764 41 H 7.554752 5.218161 5.569252 13.929839 4.711396 42 H 6.375059 3.227744 2.152828 12.896970 3.924980 43 H 3.356721 7.350451 8.732457 7.730761 5.807834 44 H 7.161896 2.101101 2.150392 12.001471 4.923954 45 H 4.091007 8.430901 10.131219 5.633760 7.126047 46 H 2.472441 5.646762 7.817651 5.649994 4.744247 47 H 5.836497 9.802049 11.669208 3.492065 8.899971 48 H 4.856358 7.560115 9.748501 3.492508 7.154071 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526746 2.528205 0.000000 14 C 1.532141 3.910893 3.075526 0.000000 15 C 1.507526 2.900589 3.870921 2.495300 0.000000 16 C 3.166958 3.088393 1.393893 3.837933 4.492072 17 C 3.567081 3.638463 1.394848 3.628322 4.912654 18 C 3.672788 4.411617 5.890164 4.293275 2.217671 19 C 4.447782 4.387818 2.448943 4.861001 5.831817 20 C 4.744649 4.798004 2.438514 4.689443 6.168603 21 C 4.829771 2.528394 3.456399 6.032851 5.414051 22 C 3.915460 4.551113 6.182002 4.770534 2.436317 23 C 5.075508 5.073311 2.792491 5.193674 6.529373 24 C 4.941022 5.523457 7.021080 5.352737 3.585955 25 C 5.612394 3.475154 4.082749 6.531267 6.171756 26 C 6.160052 6.702965 8.326553 6.588491 4.722504 27 C 5.225900 5.710161 7.008903 5.442212 4.126463 28 C 7.353929 7.816601 9.424302 7.674063 5.972486 29 C 6.587285 6.980529 8.277385 6.710093 5.511157 30 C 7.538319 7.938241 9.403748 7.727725 6.302813 31 C 8.919026 9.261870 10.705481 9.041727 7.719918 32 H 1.093368 2.820441 2.635099 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184177 2.624548 34 H 2.746430 1.088995 2.863232 4.224681 3.072410 35 H 2.167554 4.191487 3.541533 1.090542 2.755610 36 H 2.171109 4.245528 2.704382 1.092563 3.447506 37 H 2.163676 4.706014 4.018087 1.092474 2.726289 38 H 3.224477 2.424249 2.713653 3.780721 3.754848 39 H 3.754693 3.880216 2.130411 3.633869 4.938892 40 H 5.160676 5.067998 3.424296 5.641547 6.474508 41 H 5.625716 5.706001 3.422494 5.392220 7.024279 42 H 4.987965 2.864163 3.752794 6.272081 5.569140 43 H 4.950313 5.421730 7.181569 5.813781 3.495954 44 H 6.467524 4.458264 4.880727 7.254565 7.021148 45 H 6.338557 6.920677 8.607351 6.861664 4.845960 46 H 4.582929 5.062977 6.147816 4.727776 3.726462 47 H 8.289248 8.742334 10.415580 8.629922 6.866058 48 H 7.054458 7.380038 8.513180 7.064667 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796719 0.000000 19 C 1.383866 2.783046 7.992311 0.000000 20 C 2.756217 1.390718 8.135582 2.424634 0.000000 21 C 3.512278 4.146532 6.839062 4.231700 4.779623 22 C 6.655570 7.280653 1.367525 8.010994 8.550834 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900560 7.769794 1.475712 9.254079 9.142634 25 C 4.684467 4.172281 7.311644 5.295926 4.835141 26 C 9.124127 9.134327 2.510018 10.489402 10.501573 27 C 8.073748 7.529227 2.484028 9.380214 8.907350 28 C 10.313417 10.123088 3.780479 11.671384 11.503197 29 C 9.392536 8.694764 3.763652 10.680781 10.061234 30 C 10.435009 9.928206 4.269689 11.759728 11.305439 31 C 11.782743 11.147583 5.704850 13.092445 12.514352 32 H 2.751609 3.851142 4.310072 3.981719 4.821368 33 H 4.138240 4.472316 3.619743 5.461277 5.724281 34 H 2.923680 4.160074 4.698840 4.202637 5.157653 35 H 4.564352 3.834108 4.110076 5.586232 4.990227 36 H 3.375657 3.006526 5.356525 4.162630 3.855314 37 H 4.557291 4.631808 4.321663 5.525755 5.585549 38 H 3.997463 2.872344 4.913088 5.045458 4.186704 39 H 3.350802 1.082976 6.587391 3.865986 2.145375 40 H 2.151581 3.865431 8.647429 1.082440 3.409956 41 H 3.839261 2.163305 8.902050 3.399868 1.083115 42 H 3.413515 4.633177 7.090592 4.060029 5.146653 43 H 7.572860 8.317722 2.212360 8.918022 9.575066 44 H 5.568940 4.711314 8.037557 6.063935 5.265372 45 H 9.262038 9.535400 2.740325 10.627925 10.875491 46 H 7.296804 6.558431 2.673269 8.561106 7.928197 47 H 11.252773 11.158092 4.654791 12.618395 12.535918 48 H 9.717871 8.765484 4.630823 10.952269 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887884 0.000000 23 C 4.793406 8.844295 0.000000 24 C 7.843009 2.537891 9.783419 0.000000 25 C 2.091290 7.716080 5.337619 8.015726 0.000000 26 C 8.968690 3.031558 11.090656 1.400533 9.218974 27 C 7.911898 3.763490 9.721621 1.400282 7.722805 28 C 9.999147 4.411651 12.189204 2.421700 10.037980 29 C 9.059684 4.946479 10.951971 2.422021 8.678055 30 C 10.041082 5.207926 12.127719 2.794162 9.793652 31 C 11.273079 6.619130 13.399415 4.229345 10.874235 32 H 4.832731 4.221097 4.846605 5.693979 5.970468 33 H 3.238947 3.841591 6.110541 4.617474 3.884538 34 H 2.644526 4.519295 5.146412 5.957400 4.136241 35 H 6.343432 4.880626 5.735280 4.918606 6.513557 36 H 6.019885 5.791768 4.337523 6.413355 6.495722 37 H 6.910560 4.657003 5.955665 5.393447 7.551915 38 H 3.704652 5.656260 5.087350 5.588743 3.184476 39 H 4.595825 7.261608 3.369155 7.389788 4.182816 40 H 4.722237 8.516207 2.161390 9.973713 6.026520 41 H 5.584029 9.420639 2.144255 9.811984 5.308921 42 H 1.080325 6.935651 4.875512 8.213655 3.150649 43 H 7.626908 1.079885 9.814547 2.942674 8.520670 44 H 3.135550 8.553159 5.900942 8.605781 1.080411 45 H 9.184369 2.744552 11.344310 2.162202 9.659422 46 H 7.222109 4.025524 8.807349 2.146585 6.913861 47 H 10.899288 5.074798 13.184722 3.404352 11.000526 48 H 9.327058 5.884773 11.093226 3.404991 8.707492 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803830 6.149355 8.073742 7.527823 8.391052 33 H 5.757595 4.828389 6.832246 6.066987 6.965582 34 H 7.023559 6.362668 8.230832 7.672759 8.517493 35 H 6.212411 4.762331 7.163783 5.942901 7.048851 36 H 7.669828 6.423096 8.738902 7.661780 8.736562 37 H 6.492491 5.654678 7.606942 6.901307 7.786410 38 H 6.948224 5.177886 7.789906 6.254240 7.489510 39 H 8.782826 6.971208 9.663835 8.044079 9.336605 40 H 11.151022 10.207418 12.381736 11.535243 12.558777 41 H 11.193728 9.449264 12.122594 10.524525 11.819427 42 H 9.271003 8.448553 10.383645 9.653951 10.558276 43 H 2.929452 4.299336 4.257880 5.300034 5.282875 44 H 9.812784 8.162318 10.524509 8.998466 10.153311 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147715 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279970 3.311363 0.000000 34 H 9.881798 2.593476 1.778241 0.000000 35 H 8.298198 3.058453 4.283876 4.731156 0.000000 36 H 10.024265 2.492571 4.743948 4.530549 1.775879 37 H 9.105308 2.474347 4.898133 4.856640 1.774418 38 H 8.656525 4.034876 2.572725 3.479120 3.481584 39 H 10.487012 4.307081 4.508508 4.617221 3.520245 40 H 13.918208 4.511743 6.141407 4.678044 6.461725 41 H 12.964782 5.797380 6.571418 6.157457 5.546206 42 H 11.838512 4.756462 3.632035 2.540597 6.742330 43 H 6.622787 5.156421 4.671945 5.293540 5.938729 44 H 11.138722 6.907506 4.774811 5.187907 7.120412 45 H 4.583627 6.828193 6.012221 7.076424 6.644669 46 H 4.597344 5.589875 4.283417 5.827708 3.960786 47 H 2.675814 8.947572 7.746793 9.088837 8.163851 48 H 2.675812 8.060001 6.517759 8.175825 6.188217 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980121 4.815739 0.000000 39 H 3.152708 4.691594 2.393512 0.000000 40 H 4.970408 6.179285 6.022936 4.948349 0.000000 41 H 4.520332 6.286955 4.733639 2.493934 4.298068 42 H 6.245947 7.042935 4.522035 5.253959 4.318940 43 H 6.830344 5.623611 6.644748 8.319436 9.355961 44 H 7.183448 8.308051 3.708318 4.557399 6.825455 45 H 7.949718 6.655141 7.500148 9.294540 11.201778 46 H 5.631645 5.100272 4.219333 5.944358 9.440616 47 H 9.706817 8.492885 8.836164 10.724669 13.291487 48 H 7.932215 7.349033 6.309654 8.009345 11.864015 41 42 43 44 45 41 H 0.000000 42 H 6.041783 0.000000 43 H 10.463843 7.606711 0.000000 44 H 5.539500 4.166573 9.360734 0.000000 45 H 11.637241 9.364783 2.295249 10.334962 0.000000 46 H 8.426139 7.828017 4.765982 7.323294 4.294927 47 H 13.175610 11.237184 4.714643 11.497313 2.454825 48 H 10.460092 10.014896 6.315965 8.904692 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240989057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819821929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2499 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2901 1144. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000629 -0.000003426 -0.000002206 2 9 0.000000430 -0.000002268 -0.000000425 3 9 -0.000000216 0.000001995 0.000000508 4 8 -0.000000087 0.000001567 0.000000775 5 7 0.000000530 -0.000000974 0.000003198 6 7 0.000000121 -0.000000238 -0.000001797 7 7 -0.000000102 0.000000699 0.000004376 8 7 0.000000400 -0.000000428 0.000005863 9 7 -0.000000160 0.000002004 -0.000000610 10 6 -0.000000010 0.000000231 -0.000000073 11 6 0.000000015 -0.000000483 -0.000001813 12 6 0.000000268 -0.000001285 0.000001742 13 6 -0.000000080 0.000000636 0.000000349 14 6 -0.000000272 0.000001239 -0.000002992 15 6 0.000000118 -0.000001294 -0.000001845 16 6 -0.000000162 -0.000000659 -0.000000115 17 6 -0.000000361 0.000002341 0.000000633 18 6 0.000000154 -0.000001690 -0.000001882 19 6 0.000000328 -0.000000157 0.000000240 20 6 -0.000000563 0.000002897 0.000000684 21 6 0.000000155 -0.000001768 0.000004110 22 6 0.000000455 -0.000003191 -0.000002151 23 6 -0.000000466 0.000001623 0.000000176 24 6 0.000000076 -0.000000711 -0.000001544 25 6 -0.000000159 0.000000518 0.000005237 26 6 0.000000245 -0.000001826 -0.000001912 27 6 -0.000000143 0.000000858 -0.000000795 28 6 0.000000357 -0.000000990 -0.000001818 29 6 -0.000000368 0.000001670 -0.000000697 30 6 -0.000000118 0.000000569 -0.000000920 31 6 -0.000000513 0.000001215 -0.000000719 32 1 0.000000122 -0.000001315 -0.000002237 33 1 0.000000265 -0.000001486 0.000001623 34 1 0.000000511 -0.000002597 0.000001128 35 1 -0.000000405 0.000002186 -0.000002784 36 1 -0.000000359 0.000001764 -0.000003046 37 1 -0.000000227 0.000000720 -0.000004414 38 1 -0.000000323 0.000001727 0.000001935 39 1 -0.000000665 0.000003337 0.000000751 40 1 0.000000143 -0.000001155 -0.000000222 41 1 -0.000000692 0.000004210 0.000000936 42 1 0.000000651 -0.000002924 0.000003735 43 1 0.000000706 -0.000004381 -0.000002301 44 1 -0.000000131 0.000001621 0.000006587 45 1 0.000000476 -0.000003106 -0.000002685 46 1 -0.000000305 0.000001669 -0.000000444 47 1 0.000000245 -0.000001862 -0.000002181 48 1 -0.000000514 0.000002915 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006587 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000065 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 0.00D+00 DEPred=-3.02D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-6.24547142D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11332 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84317 -0.00000 0.00000 -0.00001 -0.00001 -2.84318 D6 -0.75742 -0.00000 0.00000 -0.00001 -0.00001 -0.75743 D7 1.35576 0.00000 0.00000 -0.00001 -0.00001 1.35575 D8 3.03744 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00001 0.00001 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12153 -0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97337 0.00000 0.00000 0.00001 0.00001 1.97338 D14 -2.22346 0.00000 0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 -0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 -0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06358 -0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96994 0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16520 0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00001 0.00001 1.93001 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17095 -0.00000 0.00000 0.00001 0.00001 -2.17094 D66 0.95997 -0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10474 0.00000 0.00000 0.00001 0.00001 -0.10474 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02618 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 0.00000 0.00000 0.00004 0.00004 -2.92628 D90 0.21690 0.00000 0.00000 0.00004 0.00004 0.21694 D91 0.22994 0.00000 0.00000 0.00004 0.00004 0.22998 D92 -2.91002 0.00000 0.00000 0.00004 0.00004 -2.90998 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.580973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701279 2.596198 2 9 0 -3.549681 -0.999942 1.766496 3 9 0 -6.991856 -0.956899 -1.399008 4 8 0 -0.814831 0.236512 -1.265618 5 7 0 -2.119232 2.019140 0.700679 6 7 0 1.555784 -1.052666 0.249857 7 7 0 -1.848957 2.725767 -0.421594 8 7 0 -3.658803 3.572162 0.623464 9 7 0 8.633195 0.990256 -1.670490 10 6 0 -1.514159 -0.222356 -0.134564 11 6 0 -0.878712 -1.580830 0.288851 12 6 0 -1.367230 0.817531 1.004050 13 6 0 -2.998765 -0.433028 -0.467692 14 6 0 -0.818966 -2.561859 -0.886507 15 6 0 0.489513 -1.408367 0.897829 16 6 0 -3.943041 -0.806157 0.487323 17 6 0 -3.470918 -0.247445 -1.767012 18 6 0 2.659044 -0.984253 1.074822 19 6 0 -5.286132 -0.988484 0.208134 20 6 0 -4.810074 -0.419757 -2.100279 21 6 0 -3.203834 2.529775 1.300500 22 6 0 2.417615 -1.300358 2.383223 23 6 0 -5.695391 -0.787373 -1.100670 24 6 0 3.954097 -0.573981 0.498419 25 6 0 -2.799292 3.644592 -0.422005 26 6 0 5.152287 -0.726625 1.207316 27 6 0 3.990535 -0.016975 -0.785795 28 6 0 6.357723 -0.323942 0.655557 29 6 0 5.190573 0.387210 -1.349127 30 6 0 6.379785 0.236095 -0.627257 31 6 0 7.625988 0.652894 -1.204326 32 1 0 -1.530189 -1.997606 1.061722 33 1 0 -0.313085 1.081629 1.107585 34 1 0 -1.735279 0.429395 1.952628 35 1 0 -0.160360 -2.178896 -1.666802 36 1 0 -1.815128 -2.714664 -1.308415 37 1 0 -0.436403 -3.527066 -0.546624 38 1 0 -1.012754 1.183309 -1.366087 39 1 0 -2.758124 0.033422 -2.532437 40 1 0 -5.983029 -1.274995 0.985259 41 1 0 -5.163975 -0.273258 -3.113407 42 1 0 -3.613192 2.120670 2.212729 43 1 0 3.102534 -1.307186 3.218082 44 1 0 -2.866906 4.390552 -1.200632 45 1 0 5.152796 -1.174280 2.194850 46 1 0 3.064253 0.097217 -1.336110 47 1 0 7.280728 -0.446922 1.210456 48 1 0 5.210231 0.820139 -2.342799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599878 4.266373 6.292667 0.000000 5 N 5.073757 3.506708 6.083416 2.957287 0.000000 6 N 2.560114 5.326232 8.705749 3.094908 4.810922 7 N 5.960642 4.643394 6.400530 2.824568 1.353465 8 N 7.159267 4.714081 5.975954 4.773193 2.188177 9 N 9.348026 12.813908 15.748249 9.486688 11.058740 10 C 3.851066 2.891716 5.669527 1.406735 2.467396 11 C 2.834480 3.107241 6.372495 2.392318 3.829919 12 C 3.663077 2.940685 6.368650 2.407098 1.449622 13 C 5.014815 2.369915 4.133590 2.419615 2.855135 14 C 3.920858 4.115194 6.398681 2.823938 5.019502 15 C 1.745042 4.151684 7.839015 3.014538 4.311870 16 C 5.234256 1.352246 3.588348 3.734389 3.369585 17 C 6.251329 3.613604 3.610506 2.745981 3.613026 18 C 2.534341 6.247154 9.962954 4.362995 5.656171 19 C 6.542593 2.333214 2.343800 4.864678 4.395185 20 C 7.400049 4.108181 2.353821 4.133922 4.586307 21 C 5.942905 3.577102 5.813205 4.189433 1.340483 22 C 1.715558 6.006598 10.146988 5.111234 5.867964 23 C 7.497708 3.587464 1.341106 4.989530 4.889814 24 C 3.981609 7.622083 11.115787 5.148922 6.606853 25 C 7.097840 5.188864 6.301257 4.032961 2.089257 26 C 4.705625 8.724198 12.422808 6.530660 7.789152 27 C 4.968940 8.020928 11.039583 4.835910 6.609435 28 C 6.079612 9.992388 13.521580 7.446513 8.794933 29 C 6.287200 9.382075 12.256455 6.007874 7.765188 30 C 6.759434 10.288447 13.446918 7.222881 8.784985 31 C 8.190469 11.681320 14.707505 8.451305 10.023222 32 H 2.775270 2.360167 6.080137 3.304471 4.075729 33 H 3.334511 3.904184 7.419203 2.568669 2.075251 34 H 3.346105 2.317263 6.386461 3.352840 2.059632 35 H 4.387969 4.966384 6.945093 2.534458 5.202466 36 H 4.787567 3.924796 5.467765 3.116386 5.151488 37 H 3.827520 4.629188 7.092692 3.850283 5.928581 38 H 5.212927 4.584284 6.350688 0.972467 2.488861 39 H 6.458475 4.491684 4.493316 2.328618 3.847634 40 H 6.949003 2.570441 2.608380 5.836212 5.085394 41 H 8.352868 5.191095 2.597629 4.752815 5.391920 42 H 5.822995 3.152994 5.825070 4.845593 2.128032 43 H 2.452441 6.815678 11.105716 6.150798 6.683458 44 H 8.043885 6.190917 6.756463 4.633711 3.130111 45 H 4.439284 8.714757 12.667109 7.041146 8.081638 46 H 4.898205 7.387425 10.111401 3.882224 5.891588 47 H 6.780242 10.858765 14.518127 8.493297 9.731422 48 H 7.108249 9.845560 12.366872 6.148358 8.026293 6 7 8 9 10 6 N 0.000000 7 N 5.130269 0.000000 8 N 6.980009 2.254789 0.000000 9 N 7.612557 10.698002 12.767995 0.000000 10 C 3.203396 2.980923 4.424078 10.334326 0.000000 11 C 2.491434 4.471341 5.864657 10.046187 1.558373 12 C 3.551120 2.430203 3.603352 10.353333 1.548998 13 C 4.652176 3.361870 4.203311 11.780278 1.536038 14 C 3.034538 5.407034 6.926103 10.127957 2.553819 15 C 1.297429 4.929541 6.487640 8.869567 2.546990 16 C 5.509467 4.205450 4.389648 12.885844 2.574302 17 C 5.475753 3.644297 4.509886 12.167612 2.548415 18 C 1.379286 6.027071 7.802553 6.864831 4.411205 19 C 6.842344 5.099646 4.860060 14.184228 3.864217 20 C 6.815266 4.634708 4.967858 13.523843 3.842662 21 C 6.049106 2.199935 1.323611 12.300901 3.533926 22 C 2.314163 6.502332 7.985052 7.766140 4.791679 23 C 7.380639 5.253414 5.111348 14.449673 4.328430 24 C 2.458217 6.738708 8.669624 5.389338 5.515989 25 C 6.440676 1.321883 1.355364 11.802795 4.085030 26 C 3.736023 7.974319 9.821189 4.831787 6.818829 27 C 2.841346 6.461807 8.566230 4.832338 5.546886 28 C 4.873834 8.821031 10.747626 3.509328 7.912089 29 C 4.223942 7.475570 9.609708 3.509785 6.841065 30 C 5.069638 8.599591 10.652084 2.595178 7.922581 31 C 6.470778 9.730573 11.798706 1.159995 9.244066 32 H 3.327952 4.961058 5.978744 10.940141 2.140764 33 H 2.963711 2.720383 4.198923 9.368137 2.164691 34 H 3.990867 3.305023 3.917092 10.997581 2.197736 35 H 2.808402 5.334569 7.110492 9.347200 2.829943 36 H 4.068599 5.512339 6.830481 11.091663 2.771301 37 H 3.275034 6.411620 7.883655 10.194454 3.500352 38 H 3.769382 1.992606 4.082464 9.652682 1.934928 39 H 5.246955 3.539910 4.826346 11.463884 2.713423 40 H 7.577859 5.922490 5.387750 15.027254 4.725764 41 H 7.554746 5.218176 5.569291 13.929838 4.711396 42 H 6.375047 3.227743 2.152829 12.896946 3.924982 43 H 3.356721 7.350457 8.732455 7.730756 5.807835 44 H 7.161893 2.101101 2.150393 12.001463 4.923955 45 H 4.091001 8.430937 10.131251 5.633759 7.126053 46 H 2.472448 5.646702 7.817586 5.649996 4.744228 47 H 5.836494 9.802076 11.669230 3.492062 8.899975 48 H 4.856362 7.560065 9.748441 3.492510 7.154056 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526743 2.528207 0.000000 14 C 1.532140 3.910892 3.075524 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837935 4.492071 17 C 3.567075 3.638470 1.394848 3.628312 4.912649 18 C 3.672788 4.411612 5.890161 4.293274 2.217671 19 C 4.447780 4.387820 2.448943 4.861000 5.831814 20 C 4.744643 4.798011 2.438515 4.689433 6.168599 21 C 4.829772 2.528393 3.456409 6.032854 5.414048 22 C 3.915459 4.551112 6.182002 4.770531 2.436316 23 C 5.075504 5.073316 2.792492 5.193668 6.529369 24 C 4.941022 5.523449 7.021077 5.352739 3.585954 25 C 5.612395 3.475155 4.082752 6.531270 6.171757 26 C 6.160048 6.702972 8.326554 6.588478 4.722501 27 C 5.225904 5.710131 7.008895 5.442231 4.126465 28 C 7.353926 7.816605 9.424302 7.674054 5.972484 29 C 6.587288 6.980501 8.277377 6.710110 5.511158 30 C 7.538319 7.938229 9.403743 7.727728 6.302813 31 C 8.919026 9.261857 10.705477 9.041731 7.719918 32 H 1.093368 2.820440 2.635095 2.149375 2.110275 33 H 2.842348 1.091645 3.462450 4.184175 2.624545 34 H 2.746428 1.088995 2.863237 4.224680 3.072404 35 H 2.167554 4.191487 3.541533 1.090542 2.755608 36 H 2.171109 4.245528 2.704380 1.092563 3.447505 37 H 2.163675 4.706013 4.018084 1.092474 2.726289 38 H 3.224477 2.424251 2.713650 3.780719 3.754850 39 H 3.754686 3.880225 2.130412 3.633855 4.938888 40 H 5.160676 5.068000 3.424297 5.641549 6.474506 41 H 5.625708 5.706010 3.422495 5.392206 7.024273 42 H 4.987964 2.864161 3.752806 6.272084 5.569133 43 H 4.950313 5.421730 7.181569 5.813779 3.495954 44 H 6.467525 4.458265 4.880729 7.254567 7.021149 45 H 6.338549 6.920698 8.607353 6.861638 4.845954 46 H 4.582937 5.062928 6.147804 4.727813 3.726466 47 H 8.289243 8.742346 10.415582 8.629905 6.866055 48 H 7.054463 7.380000 8.513170 7.064695 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630565 6.796715 0.000000 19 C 1.383865 2.783045 7.992308 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512282 4.146554 6.839054 4.231710 4.779649 22 C 6.655570 7.280652 1.367525 8.010992 8.550831 23 C 2.364911 2.384075 8.635282 1.385967 1.384972 24 C 7.900558 7.769791 1.475712 9.254075 9.142631 25 C 4.684464 4.172298 7.311643 5.295926 4.835160 26 C 9.124127 9.134325 2.510017 10.489401 10.501570 27 C 8.073739 7.529222 2.484027 9.380207 8.907346 28 C 10.313417 10.123087 3.780479 11.671383 11.503195 29 C 9.392527 8.694759 3.763652 10.680774 10.061230 30 C 10.435004 9.928203 4.269688 11.759724 11.305436 31 C 11.782739 11.147580 5.704849 13.092441 12.514349 32 H 2.751606 3.851133 4.310073 3.981714 4.821358 33 H 4.138241 4.472320 3.619737 5.461279 5.724286 34 H 2.923683 4.160082 4.698832 4.202642 5.157662 35 H 4.564355 3.834102 4.110074 5.586234 4.990221 36 H 3.375660 3.006513 5.356524 4.162630 3.855300 37 H 4.557291 4.631797 4.321663 5.525752 5.585535 38 H 3.997460 2.872345 4.913090 5.045455 4.186705 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647426 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413523 4.633200 7.090580 4.060045 5.146681 43 H 7.572860 8.317721 2.212360 8.918020 9.575064 44 H 5.568935 4.711330 8.037558 6.063934 5.265390 45 H 9.262042 9.535398 2.740324 10.627925 10.875487 46 H 7.296791 6.558424 2.673268 8.561096 7.928192 47 H 11.252775 11.158091 4.654791 12.618396 12.535916 48 H 9.717860 8.765478 4.630822 10.952260 10.099637 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793427 8.844293 0.000000 24 C 7.842997 2.537890 9.783416 0.000000 25 C 2.091291 7.716084 5.337629 8.015721 0.000000 26 C 8.968700 3.031561 11.090654 1.400533 9.218992 27 C 7.911859 3.763485 9.721616 1.400282 7.722769 28 C 9.999151 4.411652 12.189203 2.421700 10.037994 29 C 9.059645 4.946475 10.951967 2.422021 8.678020 30 C 10.041064 5.207924 12.127715 2.794161 9.793642 31 C 11.273060 6.619128 13.399412 4.229344 10.874224 32 H 4.832730 4.221098 4.846597 5.693980 5.970466 33 H 3.238946 3.841593 6.110546 4.617463 3.884540 34 H 2.644526 4.519290 5.146420 5.957388 4.136242 35 H 6.343437 4.880623 5.735277 4.918606 6.513562 36 H 6.019890 5.791766 4.337516 6.413356 6.495724 37 H 6.910562 4.656999 5.955656 5.393451 7.551917 38 H 3.704658 5.656266 5.087349 5.588743 3.184481 39 H 4.595850 7.261607 3.369154 7.389785 4.182841 40 H 4.722243 8.516206 2.161390 9.973711 6.026517 41 H 5.584060 9.420636 2.144255 9.811980 5.308947 42 H 1.080325 6.935642 4.875539 8.213638 3.150650 43 H 7.626904 1.079885 9.814546 2.942672 8.520674 44 H 3.135550 8.553165 5.900951 8.605779 1.080411 45 H 9.184397 2.744558 11.344307 2.162202 9.659460 46 H 7.222046 4.025517 8.807343 2.146585 6.913798 47 H 10.899305 5.074801 13.184721 3.404352 11.000555 48 H 9.327002 5.884768 11.093221 3.404991 8.707435 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803828 6.149359 8.073740 7.527827 8.391052 33 H 5.757605 4.828350 6.832251 6.066952 6.965567 34 H 7.023562 6.362637 8.230832 7.672730 8.517478 35 H 6.212396 4.762353 7.163771 5.942920 7.048854 36 H 7.669816 6.423113 8.738892 7.661796 8.736565 37 H 6.492475 5.654708 7.606931 6.901335 7.786418 38 H 6.948235 5.177868 7.789915 6.254224 7.489507 39 H 8.782825 6.971205 9.663834 8.044076 9.336603 40 H 11.151022 10.207411 12.381736 11.535235 12.558773 41 H 11.193724 9.449261 12.122591 10.524522 11.819424 42 H 9.271006 8.448511 10.383644 9.653909 10.558254 43 H 2.929457 4.299328 4.257882 5.300026 5.282871 44 H 9.812806 8.162284 10.524527 8.998431 10.153303 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279954 3.311364 0.000000 34 H 9.881783 2.593475 1.778241 0.000000 35 H 8.298201 3.058453 4.283873 4.731155 0.000000 36 H 10.024268 2.492571 4.743946 4.530550 1.775879 37 H 9.105316 2.474347 4.898130 4.856637 1.774418 38 H 8.656522 4.034874 2.572727 3.479123 3.481584 39 H 10.487011 4.307073 4.508515 4.617230 3.520235 40 H 13.918203 4.511740 6.141409 4.678048 6.461729 41 H 12.964780 5.797368 6.571425 6.157467 5.546196 42 H 11.838488 4.756460 3.632031 2.540594 6.742334 43 H 6.622782 5.156423 4.671947 5.293536 5.938725 44 H 11.138713 6.907504 4.774813 5.187908 7.120418 45 H 4.583627 6.828187 6.012248 7.076441 6.644639 46 H 4.597344 5.589881 4.283354 5.827661 3.960830 47 H 2.675813 8.947569 7.746809 9.088846 8.163831 48 H 2.675813 8.060007 6.517710 8.175786 6.188249 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815738 0.000000 39 H 3.152689 4.691579 2.393518 0.000000 40 H 4.970411 6.179284 6.022933 4.948348 0.000000 41 H 4.520314 6.286938 4.733641 2.493933 4.298068 42 H 6.245953 7.042935 4.522040 5.253983 4.318952 43 H 6.830342 5.623607 6.644755 8.319436 9.355961 44 H 7.183449 8.308053 3.708323 4.557424 6.825449 45 H 7.949693 6.655105 7.500167 9.294538 11.201779 46 H 5.631678 5.100324 4.219298 5.944353 9.440605 47 H 9.706800 8.492863 8.836179 10.724669 13.291488 48 H 7.932241 7.349076 6.309627 8.009342 11.864005 41 42 43 44 45 41 H 0.000000 42 H 6.041816 0.000000 43 H 10.463840 7.606701 0.000000 44 H 5.539527 4.166574 9.360740 0.000000 45 H 11.637234 9.364804 2.295266 10.335002 0.000000 46 H 8.426136 7.827955 4.765971 7.323231 4.294926 47 H 13.175606 11.237195 4.714649 11.497346 2.454826 48 H 10.460091 10.014839 6.315956 8.904635 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241193349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820026324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2508 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1330 231. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000471 -0.000003498 -0.000002414 2 9 0.000000358 -0.000002272 -0.000000307 3 9 -0.000000416 0.000002031 0.000000447 4 8 -0.000000459 0.000001739 0.000000578 5 7 -0.000000043 -0.000000950 0.000003181 6 7 -0.000000321 -0.000000640 -0.000001457 7 7 0.000000091 0.000000409 0.000004137 8 7 0.000000039 -0.000001029 0.000005518 9 7 -0.000000475 0.000001893 -0.000000553 10 6 -0.000000106 0.000000191 0.000000430 11 6 0.000000109 -0.000000372 -0.000001720 12 6 0.000000262 -0.000001283 0.000001356 13 6 -0.000000115 0.000000705 0.000000043 14 6 -0.000000249 0.000001102 -0.000003150 15 6 0.000000472 -0.000001110 -0.000001943 16 6 0.000000254 -0.000000490 -0.000000087 17 6 -0.000000326 0.000002459 0.000000724 18 6 0.000000037 -0.000001437 -0.000001904 19 6 -0.000000121 -0.000000170 -0.000000083 20 6 -0.000000502 0.000002855 0.000000670 21 6 0.000000707 -0.000001556 0.000004276 22 6 0.000000587 -0.000003321 -0.000001911 23 6 -0.000000131 0.000001533 0.000000513 24 6 0.000000282 -0.000000848 -0.000001487 25 6 0.000000143 0.000000722 0.000005810 26 6 0.000000485 -0.000001713 -0.000002025 27 6 -0.000000202 0.000000992 -0.000001077 28 6 -0.000000042 -0.000001010 -0.000001956 29 6 0.000000025 0.000001491 -0.000000370 30 6 -0.000000015 0.000000701 -0.000001187 31 6 -0.000000390 0.000001289 -0.000000632 32 1 0.000000262 -0.000001443 -0.000002131 33 1 0.000000284 -0.000001495 0.000001622 34 1 0.000000454 -0.000002513 0.000001009 35 1 -0.000000466 0.000002150 -0.000002669 36 1 -0.000000359 0.000001726 -0.000003052 37 1 -0.000000214 0.000000696 -0.000004471 38 1 -0.000000256 0.000001841 0.000001870 39 1 -0.000000526 0.000003443 0.000000809 40 1 0.000000226 -0.000001184 -0.000000176 41 1 -0.000000733 0.000004247 0.000000934 42 1 0.000000499 -0.000002808 0.000003734 43 1 0.000000767 -0.000004354 -0.000002315 44 1 -0.000000165 0.000001661 0.000006554 45 1 0.000000441 -0.000003033 -0.000002540 46 1 -0.000000339 0.000001575 -0.000000478 47 1 0.000000252 -0.000001781 -0.000002093 48 1 -0.000000538 0.000002858 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006554 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000098 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -3.64D-12 DEPred=-1.58D-11 R= 2.30D-01 Trust test= 2.30D-01 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.16662043D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27172 0.72828 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A20 1.87428 0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11332 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 0.00000 -0.00000 0.00000 -0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00001 -0.00000 0.00000 -2.84318 D6 -0.75743 0.00000 0.00001 -0.00000 0.00001 -0.75743 D7 1.35575 -0.00000 0.00000 -0.00000 0.00000 1.35576 D8 3.03744 0.00000 -0.00000 0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 0.00000 -0.00000 -1.02795 D11 1.05841 -0.00000 -0.00000 0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 -0.00000 0.00000 -0.00000 1.97337 D14 -2.22345 -0.00000 -0.00000 0.00000 -0.00000 -2.22346 D15 -0.16033 0.00000 -0.00000 0.00000 -0.00000 -0.16033 D16 -0.01600 0.00000 0.00000 -0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 -0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 -0.00000 -0.00000 -0.00000 1.25050 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82031 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 -0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 -0.00000 -0.00001 0.00000 -0.00001 0.06358 D50 1.14876 -0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00001 0.00000 -0.00001 -1.99929 D52 -0.96993 -0.00000 -0.00000 0.00000 -0.00000 -0.96994 D53 2.16521 -0.00000 -0.00001 0.00000 -0.00001 2.16520 D54 1.11856 -0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 -0.00000 -0.00000 -0.00001 1.93000 D64 -1.22226 -0.00000 -0.00000 -0.00000 -0.00001 -1.22227 D65 -2.17094 -0.00000 -0.00000 -0.00000 -0.00001 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00001 0.95997 D67 -0.10474 -0.00000 -0.00001 -0.00000 -0.00001 -0.10474 D68 3.02618 -0.00000 -0.00001 -0.00000 -0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 -0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92628 -0.00000 -0.00003 -0.00000 -0.00003 -2.92631 D90 0.21694 -0.00000 -0.00003 -0.00000 -0.00003 0.21691 D91 0.22998 -0.00000 -0.00003 0.00000 -0.00003 0.22995 D92 -2.90998 -0.00000 -0.00003 -0.00000 -0.00003 -2.91001 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 -0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.530354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701274 2.596198 2 9 0 -3.549683 -0.999960 1.766491 3 9 0 -6.991854 -0.956892 -1.399017 4 8 0 -0.814831 0.236521 -1.265611 5 7 0 -2.119240 2.019137 0.700689 6 7 0 1.555786 -1.052666 0.249857 7 7 0 -1.848960 2.725770 -0.421579 8 7 0 -3.658816 3.572154 0.623471 9 7 0 8.633199 0.990241 -1.670500 10 6 0 -1.514160 -0.222354 -0.134560 11 6 0 -0.878710 -1.580829 0.288850 12 6 0 -1.367236 0.817529 1.004058 13 6 0 -2.998764 -0.433027 -0.467693 14 6 0 -0.818963 -2.561853 -0.886512 15 6 0 0.489515 -1.408365 0.897828 16 6 0 -3.943041 -0.806165 0.487319 17 6 0 -3.470916 -0.247431 -1.767011 18 6 0 2.659046 -0.984251 1.074821 19 6 0 -5.286132 -0.988490 0.208126 20 6 0 -4.810072 -0.419742 -2.100280 21 6 0 -3.203846 2.529766 1.300506 22 6 0 2.417616 -1.300353 2.383223 23 6 0 -5.695389 -0.787368 -1.100675 24 6 0 3.954099 -0.573982 0.498417 25 6 0 -2.799297 3.644592 -0.421992 26 6 0 5.152286 -0.726593 1.207327 27 6 0 3.990543 -0.017012 -0.785812 28 6 0 6.357722 -0.323915 0.655567 29 6 0 5.190581 0.387168 -1.349146 30 6 0 6.379789 0.236086 -0.627263 31 6 0 7.625992 0.652881 -1.204334 32 1 0 -1.530185 -1.997609 1.061719 33 1 0 -0.313092 1.081628 1.107598 34 1 0 -1.735287 0.429389 1.952633 35 1 0 -0.160358 -2.178886 -1.666806 36 1 0 -1.815125 -2.714659 -1.308420 37 1 0 -0.436397 -3.527061 -0.546633 38 1 0 -1.012752 1.183318 -1.366074 39 1 0 -2.758122 0.033445 -2.532432 40 1 0 -5.983029 -1.275009 0.985248 41 1 0 -5.163973 -0.273232 -3.113407 42 1 0 -3.613209 2.120656 2.212731 43 1 0 3.102535 -1.307181 3.218083 44 1 0 -2.866909 4.390555 -1.200616 45 1 0 5.152792 -1.174219 2.194875 46 1 0 3.064264 0.097156 -1.336138 47 1 0 7.280723 -0.446869 1.210478 48 1 0 5.210242 0.820070 -2.342830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599874 4.266373 6.292666 0.000000 5 N 5.073752 3.506715 6.083410 2.957285 0.000000 6 N 2.560113 5.326234 8.705751 3.094910 4.810929 7 N 5.960634 4.643401 6.400527 2.824566 1.353465 8 N 7.159263 4.714089 5.975940 4.773189 2.188177 9 N 9.348027 12.813915 15.748248 9.486690 11.058757 10 C 3.851062 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107238 6.372498 2.392318 3.829919 12 C 3.663072 2.940688 6.368647 2.407098 1.449622 13 C 5.014815 2.369915 4.133590 2.419615 2.855133 14 C 3.920861 4.115187 6.398684 2.823939 5.019502 15 C 1.745041 4.151685 7.839018 3.014537 4.311871 16 C 5.234256 1.352246 3.588348 3.734388 3.369586 17 C 6.251329 3.613604 3.610506 2.745979 3.613018 18 C 2.534341 6.247157 9.962956 4.362995 5.656176 19 C 6.542595 2.333214 2.343800 4.864678 4.395184 20 C 7.400051 4.108181 2.353821 4.133921 4.586298 21 C 5.942902 3.577109 5.813193 4.189430 1.340483 22 C 1.715558 6.006600 10.146991 5.111230 5.867963 23 C 7.497711 3.587463 1.341106 4.989530 4.889809 24 C 3.981610 7.622087 11.115789 5.148922 6.606862 25 C 7.097834 5.188872 6.301251 4.032958 2.089257 26 C 4.705625 8.724199 12.422809 6.530658 7.789146 27 C 4.968941 8.020938 11.039585 4.835918 6.609465 28 C 6.079612 9.992390 13.521581 7.446511 8.794931 29 C 6.287201 9.382085 12.256456 6.007882 7.765219 30 C 6.759436 10.288454 13.446919 7.222883 8.785000 31 C 8.190470 11.681327 14.707505 8.451308 10.023239 32 H 2.775270 2.360164 6.080143 3.304472 4.075730 33 H 3.334503 3.904186 7.419201 2.568670 2.075251 34 H 3.346104 2.317265 6.386456 3.352840 2.059632 35 H 4.387972 4.966378 6.945093 2.534459 5.202465 36 H 4.787570 3.924787 5.467767 3.116389 5.151487 37 H 3.827526 4.629182 7.092696 3.850284 5.928581 38 H 5.212920 4.584287 6.350688 0.972467 2.488858 39 H 6.458475 4.491685 4.493316 2.328617 3.847624 40 H 6.949005 2.570441 2.608380 5.836211 5.085395 41 H 8.352871 5.191095 2.597628 4.752814 5.391909 42 H 5.822996 3.153000 5.825055 4.845590 2.128032 43 H 2.452441 6.815680 11.105719 6.150795 6.683456 44 H 8.043878 6.190925 6.756457 4.633708 3.130110 45 H 4.439283 8.714755 12.667112 7.041141 8.081619 46 H 4.898208 7.387439 10.111403 3.882238 5.891636 47 H 6.780241 10.858764 14.518128 8.493293 9.731412 48 H 7.108251 9.845573 12.366872 6.148369 8.026337 6 7 8 9 10 6 N 0.000000 7 N 5.130273 0.000000 8 N 6.980016 2.254789 0.000000 9 N 7.612556 10.698015 12.768015 0.000000 10 C 3.203399 2.980923 4.424076 10.334331 0.000000 11 C 2.491434 4.471341 5.864656 10.046186 1.558373 12 C 3.551128 2.430202 3.603352 10.353347 1.548998 13 C 4.652178 3.361871 4.203306 11.780281 1.536037 14 C 3.034536 5.407034 6.926100 10.127950 2.553819 15 C 1.297429 4.929540 6.487641 8.869566 2.546990 16 C 5.509469 4.205454 4.389647 12.885848 2.574302 17 C 5.475755 3.644291 4.509871 12.167611 2.548415 18 C 1.379286 6.027071 7.802559 6.864831 4.411206 19 C 6.842346 5.099648 4.860056 14.184230 3.864217 20 C 6.815268 4.634702 4.967841 13.523841 3.842662 21 C 6.049114 2.199935 1.323611 12.300921 3.533924 22 C 2.314163 6.502327 7.985053 7.766142 4.791678 23 C 7.380641 5.253412 5.111335 14.449673 4.328429 24 C 2.458217 6.738713 8.669634 5.389338 5.515992 25 C 6.440680 1.321883 1.355364 11.802810 4.085029 26 C 3.736025 7.974308 9.821182 4.831787 6.818828 27 C 2.841343 6.461835 8.566264 4.832338 5.546895 28 C 4.873836 8.821023 10.747624 3.509328 7.912089 29 C 4.223940 7.475598 9.609744 3.509784 6.841073 30 C 5.069638 8.599601 10.652102 2.595178 7.922585 31 C 6.470778 9.730585 11.798725 1.159995 9.244070 32 H 3.327951 4.961058 5.978744 10.940139 2.140764 33 H 2.963720 2.720381 4.198924 9.368154 2.164691 34 H 3.990877 3.305023 3.917092 10.997598 2.197736 35 H 2.808401 5.334568 7.110488 9.347193 2.829943 36 H 4.068597 5.512340 6.830477 11.091657 2.771301 37 H 3.275029 6.411620 7.883652 10.194443 3.500352 38 H 3.769383 1.992604 4.082460 9.652685 1.934929 39 H 5.246958 3.539900 4.826328 11.463881 2.713423 40 H 7.577860 5.922494 5.387750 15.027258 4.725764 41 H 7.554748 5.218167 5.569269 13.929835 4.711396 42 H 6.375057 3.227743 2.152829 12.896970 3.924981 43 H 3.356721 7.350451 8.732455 7.730759 5.807834 44 H 7.161896 2.101101 2.150392 12.001476 4.923955 45 H 4.091005 8.430912 10.131229 5.633759 7.126048 46 H 2.472443 5.646751 7.817639 5.649995 4.744242 47 H 5.836497 9.802059 11.669217 3.492063 8.899972 48 H 4.856358 7.560108 9.748492 3.492509 7.154068 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166957 3.088393 1.393893 3.837931 4.492072 17 C 3.567078 3.638466 1.394848 3.628318 4.912652 18 C 3.672788 4.411617 5.890163 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.860998 5.831816 20 C 4.744647 4.798007 2.438514 4.689438 6.168601 21 C 4.829772 2.528393 3.456404 6.032852 5.414050 22 C 3.915460 4.551112 6.182002 4.770533 2.436316 23 C 5.075506 5.073313 2.792492 5.193669 6.529371 24 C 4.941022 5.523458 7.021079 5.352736 3.585955 25 C 5.612394 3.475155 4.082750 6.531268 6.171756 26 C 6.160050 6.702969 8.326553 6.588486 4.722503 27 C 5.225901 5.710157 7.008901 5.442215 4.126464 28 C 7.353928 7.816606 9.424302 7.674059 5.972485 29 C 6.587286 6.980526 8.277382 6.710095 5.511157 30 C 7.538319 7.938242 9.403746 7.727723 6.302813 31 C 8.919025 9.261871 10.705480 9.041725 7.719918 32 H 1.093368 2.820439 2.635098 2.149375 2.110274 33 H 2.842349 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863234 4.224680 3.072409 35 H 2.167554 4.191488 3.541532 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447506 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424250 2.713652 3.780720 3.754847 39 H 3.754690 3.880220 2.130412 3.633863 4.938890 40 H 5.160676 5.067999 3.424296 5.641546 6.474508 41 H 5.625713 5.706005 3.422495 5.392213 7.024276 42 H 4.987965 2.864162 3.752800 6.272082 5.569138 43 H 4.950313 5.421729 7.181569 5.813781 3.495954 44 H 6.467524 4.458264 4.880728 7.254566 7.021148 45 H 6.338555 6.920684 8.607352 6.861656 4.845958 46 H 4.582931 5.062968 6.147813 4.727784 3.726463 47 H 8.289247 8.742340 10.415580 8.629915 6.866057 48 H 7.054459 7.380033 8.513177 7.064671 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796716 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146542 6.839061 4.231706 4.779634 22 C 6.655571 7.280652 1.367525 8.010994 8.550833 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900560 7.769791 1.475712 9.254078 9.142632 25 C 4.684467 4.172288 7.311645 5.295927 4.835149 26 C 9.124128 9.134325 2.510018 10.489402 10.501571 27 C 8.073746 7.529224 2.484027 9.380212 8.907347 28 C 10.313418 10.123086 3.780479 11.671384 11.503195 29 C 9.392534 8.694761 3.763652 10.680779 10.061230 30 C 10.435008 9.928203 4.269689 11.759727 11.305436 31 C 11.782743 11.147580 5.704849 13.092444 12.514349 32 H 2.751608 3.851139 4.310073 3.981717 4.821365 33 H 4.138241 4.472318 3.619743 5.461278 5.724283 34 H 2.923682 4.160077 4.698840 4.202640 5.157657 35 H 4.564351 3.834104 4.110074 5.586230 4.990223 36 H 3.375655 3.006520 5.356524 4.162626 3.855307 37 H 4.557288 4.631803 4.321662 5.525751 5.585542 38 H 3.997462 2.872345 4.913088 5.045457 4.186704 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647429 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413520 4.633187 7.090590 4.060037 5.146665 43 H 7.572861 8.317721 2.212360 8.918023 9.575065 44 H 5.568939 4.711321 8.037558 6.063936 5.265380 45 H 9.262040 9.535398 2.740324 10.627925 10.875488 46 H 7.296801 6.558427 2.673268 8.561103 7.928193 47 H 11.252775 11.158090 4.654791 12.618396 12.535916 48 H 9.717869 8.765480 4.630823 10.952267 10.099636 21 22 23 24 25 21 C 0.000000 22 C 6.887882 0.000000 23 C 4.793416 8.844295 0.000000 24 C 7.843008 2.537891 9.783418 0.000000 25 C 2.091290 7.716080 5.337624 8.015727 0.000000 26 C 8.968695 3.031559 11.090655 1.400533 9.218981 27 C 7.911892 3.763489 9.721619 1.400282 7.722800 28 C 9.999152 4.411651 12.189203 2.421700 10.037987 29 C 9.059679 4.946478 10.951969 2.422021 8.678052 30 C 10.041082 5.207925 12.127717 2.794161 9.793655 31 C 11.273080 6.619129 13.399413 4.229344 10.874238 32 H 4.832730 4.221098 4.846603 5.693980 5.970466 33 H 3.238946 3.841591 6.110543 4.617475 3.884539 34 H 2.644526 4.519294 5.146416 5.957400 4.136241 35 H 6.343435 4.880625 5.735277 4.918604 6.513559 36 H 6.019886 5.791768 4.337518 6.413354 6.495723 37 H 6.910560 4.657002 5.955659 5.393446 7.551916 38 H 3.704655 5.656260 5.087350 5.588743 3.184478 39 H 4.595836 7.261607 3.369154 7.389785 4.182826 40 H 4.722241 8.516209 2.161390 9.973714 6.026520 41 H 5.584042 9.420637 2.144255 9.811981 5.308932 42 H 1.080325 6.935648 4.875525 8.213653 3.150650 43 H 7.626906 1.079885 9.814548 2.942673 8.520670 44 H 3.135550 8.553160 5.900947 8.605783 1.080411 45 H 9.184378 2.744554 11.344309 2.162202 9.659433 46 H 7.222097 4.025522 8.807346 2.146585 6.913849 47 H 10.899296 5.074799 13.184721 3.404352 11.000537 48 H 9.327049 5.884771 11.093224 3.404991 8.707484 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803830 6.149356 8.073742 7.527824 8.391052 33 H 5.757601 4.828384 6.832251 6.066983 6.965583 34 H 7.023563 6.362664 8.230836 7.672756 8.517494 35 H 6.212405 4.762334 7.163777 5.942902 7.048848 36 H 7.669824 6.423098 8.738897 7.661782 8.736560 37 H 6.492486 5.654684 7.606937 6.901311 7.786410 38 H 6.948226 5.177882 7.789909 6.254237 7.489510 39 H 8.782824 6.971205 9.663832 8.044076 9.336603 40 H 11.151023 10.207417 12.381737 11.535241 12.558777 41 H 11.193725 9.449260 12.122591 10.524521 11.819423 42 H 9.271006 8.448546 10.383648 9.653945 10.558275 43 H 2.929454 4.299334 4.257881 5.300032 5.282874 44 H 9.812792 8.162314 10.524518 8.998462 10.153314 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279971 3.311362 0.000000 34 H 9.881799 2.593474 1.778241 0.000000 35 H 8.298195 3.058453 4.283876 4.731156 0.000000 36 H 10.024263 2.492571 4.743947 4.530549 1.775879 37 H 9.105307 2.474347 4.898132 4.856638 1.774418 38 H 8.656525 4.034875 2.572726 3.479122 3.481585 39 H 10.487009 4.307079 4.508511 4.617225 3.520240 40 H 13.918207 4.511742 6.141408 4.678046 6.461724 41 H 12.964778 5.797376 6.571421 6.157461 5.546200 42 H 11.838511 4.756461 3.632033 2.540595 6.742332 43 H 6.622786 5.156422 4.671944 5.293539 5.938727 44 H 11.138725 6.907505 4.774812 5.187908 7.120415 45 H 4.583627 6.828192 6.012230 7.076431 6.644659 46 H 4.597344 5.589876 4.283406 5.827700 3.960794 47 H 2.675813 8.947572 7.746801 9.088843 8.163843 48 H 2.675812 8.060002 6.517752 8.175819 6.188222 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815739 0.000000 39 H 3.152701 4.691588 2.393515 0.000000 40 H 4.970405 6.179282 6.022935 4.948349 0.000000 41 H 4.520324 6.286947 4.733640 2.493933 4.298068 42 H 6.245948 7.042934 4.522037 5.253969 4.318947 43 H 6.830344 5.623610 6.644748 8.319435 9.355964 44 H 7.183448 8.308052 3.708321 4.557409 6.825454 45 H 7.949710 6.655131 7.500152 9.294538 11.201780 46 H 5.631651 5.100283 4.219325 5.944354 9.440613 47 H 9.706810 8.492878 8.836168 10.724667 13.291489 48 H 7.932219 7.349041 6.309649 8.009342 11.864012 41 42 43 44 45 41 H 0.000000 42 H 6.041797 0.000000 43 H 10.463841 7.606708 0.000000 44 H 5.539511 4.166573 9.360734 0.000000 45 H 11.637237 9.364790 2.295254 10.334973 0.000000 46 H 8.426135 7.828005 4.765979 7.323282 4.294927 47 H 13.175606 11.237191 4.714645 11.497325 2.454825 48 H 10.460088 10.014886 6.315963 8.904684 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240036004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8818868956 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3174 2884. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1331 231. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000003461 -0.000002292 2 9 0.000000381 -0.000002259 -0.000000382 3 9 -0.000000306 0.000002013 0.000000484 4 8 -0.000000281 0.000001654 0.000000635 5 7 0.000000214 -0.000000956 0.000003236 6 7 0.000000242 -0.000000377 -0.000001674 7 7 -0.000000041 0.000000619 0.000004116 8 7 0.000000298 -0.000000793 0.000005643 9 7 -0.000000317 0.000001946 -0.000000580 10 6 0.000000005 0.000000214 0.000000104 11 6 0.000000011 -0.000000432 -0.000001810 12 6 0.000000270 -0.000001319 0.000001549 13 6 -0.000000107 0.000000687 0.000000208 14 6 -0.000000269 0.000001163 -0.000003081 15 6 0.000000003 -0.000001291 -0.000001734 16 6 0.000000044 -0.000000568 0.000000022 17 6 -0.000000394 0.000002400 0.000000589 18 6 0.000000298 -0.000001540 -0.000001722 19 6 0.000000089 -0.000000159 0.000000076 20 6 -0.000000487 0.000002872 0.000000678 21 6 0.000000345 -0.000001587 0.000004243 22 6 0.000000522 -0.000003214 -0.000002264 23 6 -0.000000326 0.000001576 0.000000323 24 6 0.000000045 -0.000000793 -0.000001563 25 6 0.000000004 0.000000612 0.000005584 26 6 0.000000215 -0.000001802 -0.000002050 27 6 -0.000000157 0.000000907 -0.000000779 28 6 0.000000171 -0.000001088 -0.000001781 29 6 -0.000000356 0.000001601 -0.000000551 30 6 -0.000000096 0.000000637 -0.000001055 31 6 -0.000000292 0.000001312 -0.000000746 32 1 0.000000203 -0.000001393 -0.000002157 33 1 0.000000330 -0.000001492 0.000001626 34 1 0.000000458 -0.000002567 0.000001093 35 1 -0.000000429 0.000002177 -0.000002732 36 1 -0.000000361 0.000001744 -0.000003045 37 1 -0.000000211 0.000000697 -0.000004439 38 1 -0.000000304 0.000001778 0.000001911 39 1 -0.000000563 0.000003394 0.000000791 40 1 0.000000188 -0.000001165 -0.000000191 41 1 -0.000000707 0.000004217 0.000000948 42 1 0.000000577 -0.000002864 0.000003747 43 1 0.000000697 -0.000004363 -0.000002349 44 1 -0.000000143 0.000001620 0.000006591 45 1 0.000000485 -0.000003095 -0.000002618 46 1 -0.000000284 0.000001655 -0.000000454 47 1 0.000000282 -0.000001847 -0.000002146 48 1 -0.000000505 0.000002931 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006591 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000026 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 2.18D-11 DEPred=-4.53D-11 R=-4.82D-01 Trust test=-4.82D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.40386537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00001 -0.00001 -2.84318 D6 -0.75743 0.00000 0.00000 -0.00001 -0.00001 -0.75743 D7 1.35576 -0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97337 0.00000 0.00000 0.00000 0.00000 1.97338 D14 -2.22346 0.00000 0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25050 0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82031 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17485 D37 -2.93665 0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06358 0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16520 0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93001 D64 -1.22227 0.00000 0.00000 0.00000 0.00000 -1.22226 D65 -2.17095 0.00000 0.00000 0.00000 0.00000 -2.17094 D66 0.95997 0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10474 0.00000 0.00000 0.00000 0.00000 -0.10474 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02618 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92631 0.00000 0.00000 0.00003 0.00003 -2.92628 D90 0.21691 0.00000 0.00000 0.00003 0.00003 0.21694 D91 0.22995 0.00000 0.00000 0.00003 0.00003 0.22999 D92 -2.91001 0.00000 0.00000 0.00003 0.00003 -2.90998 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.332270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701277 2.596198 2 9 0 -3.549680 -0.999941 1.766497 3 9 0 -6.991857 -0.956897 -1.399005 4 8 0 -0.814832 0.236512 -1.265620 5 7 0 -2.119233 2.019139 0.700677 6 7 0 1.555784 -1.052667 0.249857 7 7 0 -1.848960 2.725766 -0.421596 8 7 0 -3.658805 3.572160 0.623464 9 7 0 8.633197 0.990255 -1.670488 10 6 0 -1.514159 -0.222356 -0.134565 11 6 0 -0.878711 -1.580830 0.288850 12 6 0 -1.367230 0.817531 1.004048 13 6 0 -2.998765 -0.433029 -0.467692 14 6 0 -0.818964 -2.561859 -0.886509 15 6 0 0.489513 -1.408367 0.897828 16 6 0 -3.943040 -0.806157 0.487324 17 6 0 -3.470919 -0.247445 -1.767011 18 6 0 2.659044 -0.984253 1.074821 19 6 0 -5.286132 -0.988483 0.208136 20 6 0 -4.810075 -0.419756 -2.100277 21 6 0 -3.203834 2.529774 1.300501 22 6 0 2.417614 -1.300356 2.383223 23 6 0 -5.695391 -0.787372 -1.100667 24 6 0 3.954097 -0.573981 0.498420 25 6 0 -2.799295 3.644590 -0.422006 26 6 0 5.152287 -0.726625 1.207316 27 6 0 3.990537 -0.016975 -0.785795 28 6 0 6.357724 -0.323943 0.655558 29 6 0 5.190574 0.387209 -1.349126 30 6 0 6.379787 0.236094 -0.627255 31 6 0 7.625990 0.652893 -1.204325 32 1 0 -1.530188 -1.997607 1.061720 33 1 0 -0.313085 1.081629 1.107583 34 1 0 -1.735277 0.429395 1.952627 35 1 0 -0.160358 -2.178895 -1.666803 36 1 0 -1.815126 -2.714664 -1.308417 37 1 0 -0.436401 -3.527066 -0.546626 38 1 0 -1.012756 1.183308 -1.366089 39 1 0 -2.758125 0.033423 -2.532437 40 1 0 -5.983029 -1.274993 0.985261 41 1 0 -5.163978 -0.273257 -3.113405 42 1 0 -3.613191 2.120669 2.212730 43 1 0 3.102533 -1.307183 3.218083 44 1 0 -2.866911 4.390550 -1.200633 45 1 0 5.152796 -1.174281 2.194850 46 1 0 3.064254 0.097217 -1.336110 47 1 0 7.280728 -0.446923 1.210458 48 1 0 5.210233 0.820139 -2.342798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755390 4.676627 0.000000 4 O 4.599879 4.266373 6.292666 0.000000 5 N 5.073755 3.506707 6.083413 2.957287 0.000000 6 N 2.560113 5.326232 8.705750 3.094911 4.810923 7 N 5.960641 4.643393 6.400525 2.824568 1.353465 8 N 7.159265 4.714079 5.975950 4.773193 2.188177 9 N 9.348026 12.813908 15.748251 9.486691 11.058742 10 C 3.851065 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107241 6.372495 2.392318 3.829919 12 C 3.663076 2.940684 6.368649 2.407098 1.449622 13 C 5.014814 2.369915 4.133590 2.419615 2.855134 14 C 3.920859 4.115196 6.398684 2.823937 5.019502 15 C 1.745041 4.151684 7.839015 3.014539 4.311870 16 C 5.234254 1.352246 3.588348 3.734388 3.369583 17 C 6.251328 3.613604 3.610506 2.745980 3.613024 18 C 2.534341 6.247153 9.962954 4.362998 5.656172 19 C 6.542591 2.333214 2.343800 4.864678 4.395183 20 C 7.400048 4.108181 2.353821 4.133921 4.586304 21 C 5.942902 3.577101 5.813202 4.189434 1.340483 22 C 1.715558 6.006596 10.146988 5.111235 5.867963 23 C 7.497707 3.587464 1.341106 4.989530 4.889812 24 C 3.981609 7.622082 11.115789 5.148924 6.606854 25 C 7.097839 5.188862 6.301253 4.032961 2.089257 26 C 4.705625 8.724197 12.422808 6.530663 7.789154 27 C 4.968940 8.020928 11.039585 4.835913 6.609436 28 C 6.079612 9.992388 13.521582 7.446516 8.794935 29 C 6.287200 9.382075 12.256457 6.007877 7.765190 30 C 6.759434 10.288447 13.446921 7.222884 8.784987 31 C 8.190469 11.681320 14.707507 8.451308 10.023224 32 H 2.775270 2.360168 6.080137 3.304471 4.075730 33 H 3.334511 3.904184 7.419202 2.568670 2.075251 34 H 3.346103 2.317262 6.386460 3.352840 2.059632 35 H 4.387970 4.966385 6.945097 2.534458 5.202466 36 H 4.787568 3.924799 5.467768 3.116385 5.151488 37 H 3.827522 4.629190 7.092694 3.850283 5.928582 38 H 5.212928 4.584283 6.350685 0.972467 2.488861 39 H 6.458475 4.491685 4.493316 2.328617 3.847633 40 H 6.949001 2.570441 2.608380 5.836212 5.085392 41 H 8.352868 5.191095 2.597629 4.752814 5.391917 42 H 5.822992 3.152993 5.825069 4.845593 2.128032 43 H 2.452441 6.815676 11.105715 6.150799 6.683457 44 H 8.043884 6.190915 6.756458 4.633712 3.130110 45 H 4.439284 8.714756 12.667109 7.041149 8.081639 46 H 4.898205 7.387425 10.111403 3.882227 5.891589 47 H 6.780242 10.858764 14.518128 8.493300 9.731424 48 H 7.108249 9.845561 12.366875 6.148361 8.026295 6 7 8 9 10 6 N 0.000000 7 N 5.130272 0.000000 8 N 6.980011 2.254789 0.000000 9 N 7.612556 10.698006 12.767998 0.000000 10 C 3.203397 2.980923 4.424078 10.334327 0.000000 11 C 2.491434 4.471341 5.864657 10.046187 1.558373 12 C 3.551120 2.430203 3.603352 10.353333 1.548998 13 C 4.652177 3.361869 4.203310 11.780280 1.536037 14 C 3.034538 5.407034 6.926103 10.127956 2.553819 15 C 1.297429 4.929543 6.487640 8.869566 2.546990 16 C 5.509467 4.205448 4.389645 12.885844 2.574302 17 C 5.475754 3.644294 4.509884 12.167614 2.548415 18 C 1.379286 6.027073 7.802554 6.864831 4.411205 19 C 6.842345 5.099643 4.860057 14.184229 3.864217 20 C 6.815267 4.634704 4.967855 13.523846 3.842662 21 C 6.049107 2.199935 1.323611 12.300902 3.533926 22 C 2.314163 6.502332 7.985051 7.766140 4.791678 23 C 7.380640 5.253410 5.111344 14.449675 4.328429 24 C 2.458217 6.738711 8.669626 5.389338 5.515989 25 C 6.440678 1.321883 1.355364 11.802799 4.085030 26 C 3.736022 7.974323 9.821191 4.831787 6.818830 27 C 2.841346 6.461810 8.566232 4.832338 5.546887 28 C 4.873834 8.821034 10.747628 3.509328 7.912090 29 C 4.223942 7.475574 9.609711 3.509784 6.841066 30 C 5.069638 8.599595 10.652087 2.595178 7.922582 31 C 6.470778 9.730577 11.798709 1.159995 9.244067 32 H 3.327951 4.961058 5.978744 10.940140 2.140764 33 H 2.963712 2.720383 4.198924 9.368137 2.164691 34 H 3.990867 3.305023 3.917091 10.997581 2.197736 35 H 2.808402 5.334569 7.110492 9.347199 2.829943 36 H 4.068598 5.512338 6.830481 11.091662 2.771301 37 H 3.275033 6.411619 7.883655 10.194453 3.500352 38 H 3.769385 1.992606 4.082464 9.652686 1.934928 39 H 5.246957 3.539907 4.826344 11.463887 2.713423 40 H 7.577859 5.922487 5.387746 15.027255 4.725764 41 H 7.554748 5.218172 5.569288 13.929842 4.711396 42 H 6.375048 3.227743 2.152829 12.896946 3.924983 43 H 3.356721 7.350457 8.732453 7.730756 5.807835 44 H 7.161896 2.101101 2.150393 12.001468 4.923955 45 H 4.091000 8.430940 10.131253 5.633759 7.126053 46 H 2.472449 5.646705 7.817588 5.649995 4.744229 47 H 5.836494 9.802079 11.669232 3.492062 8.899975 48 H 4.856362 7.560069 9.748445 3.492509 7.154057 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837936 4.492071 17 C 3.567075 3.638469 1.394848 3.628314 4.912650 18 C 3.672788 4.411612 5.890162 4.293274 2.217671 19 C 4.447780 4.387819 2.448943 4.861003 5.831814 20 C 4.744644 4.798010 2.438515 4.689435 6.168599 21 C 4.829773 2.528393 3.456408 6.032855 5.414047 22 C 3.915460 4.551111 6.182001 4.770532 2.436316 23 C 5.075504 5.073315 2.792492 5.193670 6.529369 24 C 4.941022 5.523449 7.021078 5.352738 3.585954 25 C 5.612395 3.475155 4.082750 6.531270 6.171758 26 C 6.160048 6.702972 8.326554 6.588477 4.722501 27 C 5.225904 5.710131 7.008896 5.442231 4.126466 28 C 7.353926 7.816605 9.424303 7.674053 5.972484 29 C 6.587288 6.980501 8.277379 6.710110 5.511158 30 C 7.538319 7.938229 9.403745 7.727728 6.302813 31 C 8.919026 9.261858 10.705478 9.041730 7.719918 32 H 1.093368 2.820441 2.635095 2.149376 2.110275 33 H 2.842349 1.091645 3.462450 4.184175 2.624546 34 H 2.746428 1.088995 2.863236 4.224680 3.072404 35 H 2.167554 4.191487 3.541535 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447505 37 H 2.163675 4.706013 4.018085 1.092474 2.726289 38 H 3.224477 2.424252 2.713649 3.780718 3.754852 39 H 3.754686 3.880224 2.130412 3.633856 4.938889 40 H 5.160677 5.067999 3.424297 5.641552 6.474506 41 H 5.625709 5.706009 3.422495 5.392208 7.024274 42 H 4.987965 2.864161 3.752806 6.272085 5.569133 43 H 4.950313 5.421729 7.181568 5.813779 3.495954 44 H 6.467525 4.458264 4.880727 7.254567 7.021150 45 H 6.338549 6.920698 8.607354 6.861638 4.845954 46 H 4.582937 5.062928 6.147805 4.727813 3.726466 47 H 8.289243 8.742347 10.415583 8.629904 6.866055 48 H 7.054464 7.380000 8.513172 7.064694 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630565 6.796716 0.000000 19 C 1.383865 2.783045 7.992308 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512281 4.146554 6.839054 4.231708 4.779647 22 C 6.655569 7.280652 1.367525 8.010991 8.550831 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900558 7.769792 1.475712 9.254076 9.142632 25 C 4.684462 4.172296 7.311645 5.295923 4.835157 26 C 9.124127 9.134327 2.510017 10.489401 10.501571 27 C 8.073740 7.529225 2.484027 9.380208 8.907349 28 C 10.313418 10.123088 3.780479 11.671383 11.503197 29 C 9.392528 8.694762 3.763652 10.680776 10.061233 30 C 10.435005 9.928205 4.269688 11.759725 11.305438 31 C 11.782740 11.147583 5.704849 13.092442 12.514352 32 H 2.751607 3.851133 4.310073 3.981715 4.821358 33 H 4.138240 4.472320 3.619737 5.461279 5.724285 34 H 2.923683 4.160081 4.698830 4.202641 5.157661 35 H 4.564357 3.834104 4.110074 5.586236 4.990224 36 H 3.375663 3.006514 5.356524 4.162633 3.855303 37 H 4.557293 4.631798 4.321664 5.525754 5.585537 38 H 3.997459 2.872343 4.913093 5.045453 4.186702 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647426 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413523 4.633200 7.090579 4.060044 5.146681 43 H 7.572858 8.317721 2.212360 8.918019 9.575064 44 H 5.568933 4.711327 8.037560 6.063930 5.265386 45 H 9.262041 9.535399 2.740324 10.627924 10.875487 46 H 7.296792 6.558426 2.673268 8.561097 7.928195 47 H 11.252775 11.158093 4.654791 12.618396 12.535917 48 H 9.717862 8.765481 4.630822 10.952262 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887878 0.000000 23 C 4.793425 8.844292 0.000000 24 C 7.842997 2.537890 9.783417 0.000000 25 C 2.091290 7.716084 5.337626 8.015724 0.000000 26 C 8.968700 3.031560 11.090654 1.400533 9.218995 27 C 7.911860 3.763485 9.721618 1.400282 7.722773 28 C 9.999152 4.411652 12.189204 2.421700 10.037998 29 C 9.059647 4.946475 10.951969 2.422021 8.678024 30 C 10.041065 5.207924 12.127717 2.794161 9.793646 31 C 11.273061 6.619128 13.399414 4.229344 10.874228 32 H 4.832730 4.221098 4.846597 5.693980 5.970466 33 H 3.238946 3.841592 6.110545 4.617464 3.884540 34 H 2.644526 4.519288 5.146419 5.957388 4.136241 35 H 6.343438 4.880623 5.735280 4.918606 6.513562 36 H 6.019891 5.791767 4.337519 6.413355 6.495723 37 H 6.910562 4.657001 5.955658 5.393451 7.551917 38 H 3.704658 5.656268 5.087347 5.588747 3.184482 39 H 4.595850 7.261608 3.369155 7.389787 4.182839 40 H 4.722240 8.516205 2.161390 9.973711 6.026513 41 H 5.584058 9.420636 2.144255 9.811983 5.308943 42 H 1.080325 6.935639 4.875538 8.213638 3.150650 43 H 7.626901 1.079885 9.814545 2.942671 8.520674 44 H 3.135550 8.553165 5.900947 8.605783 1.080411 45 H 9.184397 2.744558 11.344307 2.162202 9.659462 46 H 7.222048 4.025517 8.807345 2.146585 6.913801 47 H 10.899306 5.074801 13.184722 3.404352 11.000558 48 H 9.327004 5.884767 11.093224 3.404991 8.707440 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803827 6.149359 8.073740 7.527827 8.391052 33 H 5.757606 4.828351 6.832251 6.066952 6.965567 34 H 7.023562 6.362637 8.230831 7.672729 8.517477 35 H 6.212395 4.762353 7.163770 5.942919 7.048853 36 H 7.669815 6.423113 8.738892 7.661796 8.736564 37 H 6.492474 5.654708 7.606930 6.901334 7.786417 38 H 6.948239 5.177873 7.789920 6.254229 7.489511 39 H 8.782827 6.971207 9.663836 8.044079 9.336606 40 H 11.151021 10.207412 12.381736 11.535237 12.558774 41 H 11.193726 9.449264 12.122593 10.524526 11.819428 42 H 9.271005 8.448511 10.383643 9.653910 10.558254 43 H 2.929457 4.299328 4.257882 5.300026 5.282870 44 H 9.812810 8.162288 10.524532 8.998436 10.153308 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279954 3.311365 0.000000 34 H 9.881782 2.593476 1.778241 0.000000 35 H 8.298200 3.058453 4.283873 4.731155 0.000000 36 H 10.024268 2.492571 4.743946 4.530551 1.775879 37 H 9.105316 2.474347 4.898131 4.856638 1.774418 38 H 8.656526 4.034875 2.572728 3.479123 3.481584 39 H 10.487014 4.307072 4.508514 4.617229 3.520237 40 H 13.918204 4.511741 6.141408 4.678047 6.461731 41 H 12.964783 5.797368 6.571424 6.157466 5.546199 42 H 11.838488 4.756461 3.632031 2.540594 6.742335 43 H 6.622782 5.156423 4.671946 5.293533 5.938725 44 H 11.138719 6.907504 4.774813 5.187908 7.120418 45 H 4.583627 6.828186 6.012249 7.076440 6.644639 46 H 4.597344 5.589881 4.283354 5.827661 3.960830 47 H 2.675813 8.947569 7.746809 9.088845 8.163830 48 H 2.675813 8.060007 6.517710 8.175786 6.188249 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980114 4.815738 0.000000 39 H 3.152689 4.691580 2.393515 0.000000 40 H 4.970414 6.179287 6.022931 4.948349 0.000000 41 H 4.520316 6.286939 4.733638 2.493933 4.298068 42 H 6.245955 7.042936 4.522040 5.253983 4.318951 43 H 6.830343 5.623609 6.644756 8.319436 9.355959 44 H 7.183448 8.308053 3.708324 4.557422 6.825445 45 H 7.949692 6.655105 7.500170 9.294539 11.201778 46 H 5.631678 5.100324 4.219302 5.944356 9.440606 47 H 9.706799 8.492863 8.836183 10.724671 13.291488 48 H 7.932241 7.349075 6.309631 8.009345 11.864007 41 42 43 44 45 41 H 0.000000 42 H 6.041815 0.000000 43 H 10.463840 7.606698 0.000000 44 H 5.539522 4.166574 9.360741 0.000000 45 H 11.637235 9.364803 2.295266 10.335006 0.000000 46 H 8.426140 7.827955 4.765970 7.323235 4.294926 47 H 13.175608 11.237195 4.714649 11.497351 2.454826 48 H 10.460095 10.014840 6.315955 8.904641 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241577180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820410118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1398 747. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3338 2793. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000003519 -0.000002365 2 9 0.000000369 -0.000002288 -0.000000327 3 9 -0.000000422 0.000002011 0.000000433 4 8 -0.000000357 0.000001737 0.000000619 5 7 0.000000071 -0.000000918 0.000003226 6 7 -0.000000351 -0.000000624 -0.000001461 7 7 0.000000081 0.000000463 0.000004229 8 7 0.000000084 -0.000000891 0.000005583 9 7 -0.000000602 0.000001831 -0.000000478 10 6 -0.000000127 0.000000153 0.000000382 11 6 0.000000087 -0.000000338 -0.000001713 12 6 0.000000276 -0.000001294 0.000001377 13 6 -0.000000145 0.000000674 0.000000168 14 6 -0.000000260 0.000001139 -0.000003106 15 6 0.000000527 -0.000001052 -0.000002032 16 6 0.000000244 -0.000000512 -0.000000165 17 6 -0.000000364 0.000002441 0.000000685 18 6 0.000000028 -0.000001449 -0.000001958 19 6 -0.000000095 -0.000000181 -0.000000072 20 6 -0.000000507 0.000002869 0.000000666 21 6 0.000000628 -0.000001693 0.000004207 22 6 0.000000564 -0.000003303 -0.000001919 23 6 -0.000000126 0.000001565 0.000000523 24 6 0.000000264 -0.000000825 -0.000001520 25 6 0.000000103 0.000000694 0.000005670 26 6 0.000000405 -0.000001675 -0.000002020 27 6 -0.000000210 0.000000902 -0.000000979 28 6 -0.000000024 -0.000001088 -0.000001665 29 6 -0.000000278 0.000001502 -0.000000566 30 6 -0.000000293 0.000000566 -0.000001000 31 6 0.000000248 0.000001530 -0.000000965 32 1 0.000000242 -0.000001434 -0.000002154 33 1 0.000000254 -0.000001485 0.000001611 34 1 0.000000469 -0.000002534 0.000001033 35 1 -0.000000459 0.000002153 -0.000002685 36 1 -0.000000367 0.000001728 -0.000003058 37 1 -0.000000213 0.000000697 -0.000004464 38 1 -0.000000230 0.000001837 0.000001890 39 1 -0.000000567 0.000003422 0.000000812 40 1 0.000000226 -0.000001187 -0.000000181 41 1 -0.000000734 0.000004246 0.000000939 42 1 0.000000514 -0.000002827 0.000003736 43 1 0.000000767 -0.000004362 -0.000002286 44 1 -0.000000165 0.000001669 0.000006551 45 1 0.000000455 -0.000003007 -0.000002555 46 1 -0.000000307 0.000001568 -0.000000483 47 1 0.000000288 -0.000001759 -0.000002109 48 1 -0.000000493 0.000002852 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000114 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -5.46D-12 DEPred=-7.33D-12 R= 7.44D-01 Trust test= 7.44D-01 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.71453199D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16445 0.83555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90168 0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A20 1.87428 0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 -0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 -0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 -0.00000 0.00000 1.35576 D8 3.03744 0.00000 -0.00000 0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02794 D11 1.05841 -0.00000 -0.00000 0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 -0.00000 0.00000 -0.00000 1.97338 D14 -2.22345 -0.00000 -0.00000 0.00000 -0.00000 -2.22345 D15 -0.16033 -0.00000 -0.00000 0.00000 -0.00000 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 -0.00000 0.00000 -0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 -0.00000 0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 -0.00000 0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 -0.00000 0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 -0.00000 -0.00000 0.00000 -0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 -0.00000 -0.00000 0.00000 -0.00000 -0.96993 D53 2.16521 -0.00000 -0.00000 -0.00000 -0.00001 2.16520 D54 1.11856 -0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 -0.00000 -0.00000 -0.00001 1.93000 D64 -1.22226 -0.00000 -0.00000 -0.00000 -0.00001 -1.22227 D65 -2.17094 -0.00000 -0.00000 -0.00000 -0.00001 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00001 0.95997 D67 -0.10474 -0.00000 -0.00000 -0.00000 -0.00001 -0.10475 D68 3.02618 -0.00000 -0.00000 -0.00000 -0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92628 -0.00000 -0.00002 0.00000 -0.00002 -2.92630 D90 0.21694 -0.00000 -0.00002 0.00000 -0.00002 0.21692 D91 0.22999 -0.00000 -0.00003 0.00000 -0.00003 0.22996 D92 -2.90998 -0.00000 -0.00003 0.00000 -0.00003 -2.91001 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.800273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701272 2.596198 2 9 0 -3.549682 -0.999958 1.766492 3 9 0 -6.991855 -0.956893 -1.399014 4 8 0 -0.814832 0.236520 -1.265613 5 7 0 -2.119240 2.019137 0.700687 6 7 0 1.555786 -1.052666 0.249856 7 7 0 -1.848962 2.725770 -0.421582 8 7 0 -3.658816 3.572154 0.623471 9 7 0 8.633200 0.990240 -1.670498 10 6 0 -1.514160 -0.222354 -0.134561 11 6 0 -0.878709 -1.580828 0.288849 12 6 0 -1.367235 0.817530 1.004056 13 6 0 -2.998765 -0.433027 -0.467693 14 6 0 -0.818962 -2.561853 -0.886513 15 6 0 0.489515 -1.408364 0.897827 16 6 0 -3.943041 -0.806164 0.487320 17 6 0 -3.470917 -0.247433 -1.767010 18 6 0 2.659046 -0.984250 1.074821 19 6 0 -5.286132 -0.988490 0.208128 20 6 0 -4.810073 -0.419744 -2.100279 21 6 0 -3.203846 2.529766 1.300506 22 6 0 2.417615 -1.300351 2.383223 23 6 0 -5.695390 -0.787369 -1.100674 24 6 0 3.954100 -0.573981 0.498418 25 6 0 -2.799300 3.644591 -0.421993 26 6 0 5.152286 -0.726598 1.207326 27 6 0 3.990543 -0.017007 -0.785810 28 6 0 6.357723 -0.323920 0.655566 29 6 0 5.190581 0.387173 -1.349143 30 6 0 6.379790 0.236086 -0.627261 31 6 0 7.625993 0.652881 -1.204332 32 1 0 -1.530185 -1.997609 1.061718 33 1 0 -0.313092 1.081629 1.107595 34 1 0 -1.735286 0.429389 1.952632 35 1 0 -0.160357 -2.178886 -1.666806 36 1 0 -1.815124 -2.714659 -1.308421 37 1 0 -0.436396 -3.527061 -0.546633 38 1 0 -1.012755 1.183317 -1.366077 39 1 0 -2.758123 0.033442 -2.532433 40 1 0 -5.983029 -1.275008 0.985251 41 1 0 -5.163975 -0.273236 -3.113406 42 1 0 -3.613207 2.120657 2.212731 43 1 0 3.102534 -1.307178 3.218084 44 1 0 -2.866913 4.390554 -1.200617 45 1 0 5.152793 -1.174228 2.194872 46 1 0 3.064264 0.097165 -1.336134 47 1 0 7.280725 -0.446878 1.210476 48 1 0 5.210243 0.820078 -2.342826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599875 4.266373 6.292666 0.000000 5 N 5.073751 3.506713 6.083409 2.957286 0.000000 6 N 2.560113 5.326234 8.705752 3.094912 4.810929 7 N 5.960634 4.643400 6.400525 2.824567 1.353465 8 N 7.159261 4.714087 5.975940 4.773190 2.188177 9 N 9.348027 12.813914 15.748250 9.486693 11.058758 10 C 3.851062 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107239 6.372498 2.392319 3.829919 12 C 3.663071 2.940687 6.368647 2.407098 1.449622 13 C 5.014814 2.369915 4.133590 2.419614 2.855133 14 C 3.920862 4.115189 6.398685 2.823939 5.019502 15 C 1.745041 4.151684 7.839018 3.014538 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369585 17 C 6.251328 3.613604 3.610506 2.745979 3.613018 18 C 2.534341 6.247156 9.962956 4.362997 5.656176 19 C 6.542593 2.333214 2.343800 4.864677 4.395183 20 C 7.400050 4.108181 2.353821 4.133921 4.586298 21 C 5.942900 3.577107 5.813193 4.189431 1.340483 22 C 1.715558 6.006599 10.146990 5.111232 5.867963 23 C 7.497709 3.587463 1.341106 4.989529 4.889808 24 C 3.981610 7.622086 11.115790 5.148924 6.606862 25 C 7.097833 5.188870 6.301249 4.032959 2.089257 26 C 4.705625 8.724198 12.422810 6.530660 7.789149 27 C 4.968941 8.020937 11.039586 4.835919 6.609463 28 C 6.079612 9.992390 13.521582 7.446514 8.794934 29 C 6.287201 9.382085 12.256457 6.007883 7.765217 30 C 6.759435 10.288453 13.446921 7.222885 8.785000 31 C 8.190470 11.681326 14.707507 8.451310 10.023239 32 H 2.775270 2.360165 6.080142 3.304472 4.075730 33 H 3.334503 3.904185 7.419201 2.568670 2.075251 34 H 3.346102 2.317264 6.386456 3.352840 2.059632 35 H 4.387973 4.966380 6.945095 2.534459 5.202465 36 H 4.787570 3.924790 5.467769 3.116388 5.151487 37 H 3.827527 4.629184 7.092697 3.850284 5.928582 38 H 5.212921 4.584286 6.350687 0.972467 2.488859 39 H 6.458475 4.491685 4.493316 2.328616 3.847625 40 H 6.949003 2.570441 2.608380 5.836211 5.085394 41 H 8.352870 5.191095 2.597628 4.752814 5.391909 42 H 5.822993 3.152999 5.825056 4.845591 2.128032 43 H 2.452441 6.815678 11.105718 6.150796 6.683455 44 H 8.043878 6.190923 6.756456 4.633709 3.130110 45 H 4.439283 8.714754 12.667111 7.041144 8.081623 46 H 4.898207 7.387438 10.111405 3.882238 5.891632 47 H 6.780241 10.858764 14.518129 8.493296 9.731416 48 H 7.108250 9.845573 12.366875 6.148370 8.026333 6 7 8 9 10 6 N 0.000000 7 N 5.130275 0.000000 8 N 6.980016 2.254789 0.000000 9 N 7.612556 10.698018 12.768017 0.000000 10 C 3.203399 2.980923 4.424076 10.334331 0.000000 11 C 2.491434 4.471341 5.864656 10.046186 1.558374 12 C 3.551127 2.430202 3.603352 10.353347 1.548998 13 C 4.652178 3.361870 4.203306 11.780282 1.536037 14 C 3.034536 5.407034 6.926101 10.127950 2.553819 15 C 1.297429 4.929541 6.487641 8.869566 2.546990 16 C 5.509469 4.205452 4.389646 12.885848 2.574302 17 C 5.475756 3.644290 4.509873 12.167613 2.548415 18 C 1.379286 6.027073 7.802559 6.864831 4.411206 19 C 6.842346 5.099646 4.860055 14.184231 3.864217 20 C 6.815269 4.634701 4.967842 13.523844 3.842662 21 C 6.049114 2.199935 1.323611 12.300921 3.533924 22 C 2.314163 6.502327 7.985052 7.766142 4.791677 23 C 7.380642 5.253410 5.111335 14.449674 4.328429 24 C 2.458216 6.738715 8.669635 5.389338 5.515992 25 C 6.440682 1.321883 1.355364 11.802813 4.085029 26 C 3.736025 7.974313 9.821185 4.831787 6.818829 27 C 2.841344 6.461834 8.566262 4.832338 5.546895 28 C 4.873835 8.821028 10.747627 3.509329 7.912090 29 C 4.223940 7.475599 9.609742 3.509784 6.841074 30 C 5.069638 8.599604 10.652103 2.595178 7.922586 31 C 6.470778 9.730588 11.798727 1.159995 9.244071 32 H 3.327951 4.961058 5.978745 10.940139 2.140764 33 H 2.963720 2.720382 4.198924 9.368153 2.164691 34 H 3.990876 3.305023 3.917092 10.997597 2.197736 35 H 2.808400 5.334568 7.110489 9.347193 2.829943 36 H 4.068597 5.512340 6.830477 11.091657 2.771301 37 H 3.275029 6.411620 7.883653 10.194443 3.500352 38 H 3.769385 1.992605 4.082461 9.652689 1.934929 39 H 5.246959 3.539900 4.826330 11.463884 2.713422 40 H 7.577861 5.922491 5.387748 15.027258 4.725764 41 H 7.554749 5.218166 5.569271 13.929838 4.711396 42 H 6.375057 3.227743 2.152829 12.896969 3.924981 43 H 3.356721 7.350452 8.732454 7.730759 5.807834 44 H 7.161898 2.101101 2.150392 12.001480 4.923955 45 H 4.091004 8.430918 10.131234 5.633759 7.126049 46 H 2.472444 5.646747 7.817634 5.649995 4.744242 47 H 5.836496 9.802065 11.669222 3.492064 8.899973 48 H 4.856359 7.560106 9.748489 3.492509 7.154068 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837933 4.492072 17 C 3.567078 3.638466 1.394848 3.628318 4.912652 18 C 3.672788 4.411617 5.890163 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861000 5.831816 20 C 4.744647 4.798007 2.438514 4.689438 6.168601 21 C 4.829772 2.528393 3.456404 6.032853 5.414050 22 C 3.915460 4.551112 6.182001 4.770533 2.436316 23 C 5.075506 5.073313 2.792492 5.193670 6.529371 24 C 4.941022 5.523457 7.021080 5.352736 3.585955 25 C 5.612395 3.475155 4.082750 6.531269 6.171757 26 C 6.160050 6.702970 8.326554 6.588484 4.722503 27 C 5.225902 5.710154 7.008901 5.442217 4.126464 28 C 7.353928 7.816607 9.424303 7.674058 5.972485 29 C 6.587286 6.980524 8.277383 6.710096 5.511157 30 C 7.538319 7.938241 9.403747 7.727723 6.302813 31 C 8.919025 9.261871 10.705481 9.041725 7.719918 32 H 1.093368 2.820440 2.635097 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072408 35 H 2.167554 4.191488 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780720 3.754849 39 H 3.754690 3.880221 2.130412 3.633863 4.938890 40 H 5.160676 5.067999 3.424296 5.641547 6.474507 41 H 5.625712 5.706005 3.422494 5.392213 7.024276 42 H 4.987965 2.864162 3.752801 6.272083 5.569137 43 H 4.950313 5.421728 7.181569 5.813781 3.495954 44 H 6.467524 4.458264 4.880727 7.254567 7.021149 45 H 6.338554 6.920687 8.607352 6.861653 4.845957 46 H 4.582932 5.062963 6.147813 4.727787 3.726463 47 H 8.289246 8.742342 10.415582 8.629913 6.866057 48 H 7.054460 7.380030 8.513178 7.064674 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796717 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146543 6.839060 4.231705 4.779636 22 C 6.655570 7.280652 1.367525 8.010993 8.550832 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900560 7.769793 1.475712 9.254078 9.142633 25 C 4.684466 4.172289 7.311646 5.295925 4.835150 26 C 9.124128 9.134326 2.510018 10.489402 10.501572 27 C 8.073746 7.529226 2.484027 9.380213 8.907349 28 C 10.313419 10.123088 3.780479 11.671384 11.503197 29 C 9.392534 8.694763 3.763652 10.680780 10.061233 30 C 10.435009 9.928205 4.269689 11.759728 11.305438 31 C 11.782744 11.147583 5.704849 13.092445 12.514351 32 H 2.751608 3.851138 4.310073 3.981717 4.821364 33 H 4.138241 4.472318 3.619743 5.461278 5.724283 34 H 2.923682 4.160078 4.698839 4.202640 5.157657 35 H 4.564353 3.834105 4.110074 5.586232 4.990224 36 H 3.375658 3.006520 5.356524 4.162629 3.855307 37 H 4.557290 4.631803 4.321662 5.525753 5.585542 38 H 3.997461 2.872344 4.913090 5.045456 4.186703 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413520 4.633189 7.090588 4.060037 5.146667 43 H 7.572860 8.317721 2.212360 8.918021 9.575065 44 H 5.568937 4.711321 8.037560 6.063934 5.265380 45 H 9.262040 9.535399 2.740324 10.627925 10.875489 46 H 7.296800 6.558429 2.673268 8.561103 7.928195 47 H 11.252775 11.158092 4.654791 12.618396 12.535917 48 H 9.717869 8.765483 4.630822 10.952267 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887881 0.000000 23 C 4.793417 8.844294 0.000000 24 C 7.843008 2.537890 9.783418 0.000000 25 C 2.091290 7.716080 5.337623 8.015729 0.000000 26 C 8.968697 3.031559 11.090655 1.400533 9.218986 27 C 7.911890 3.763488 9.721620 1.400282 7.722799 28 C 9.999154 4.411651 12.189204 2.421700 10.037992 29 C 9.059677 4.946477 10.951970 2.422021 8.678052 30 C 10.041082 5.207925 12.127718 2.794161 9.793658 31 C 11.273080 6.619129 13.399415 4.229344 10.874241 32 H 4.832730 4.221098 4.846602 5.693979 5.970466 33 H 3.238946 3.841591 6.110543 4.617474 3.884539 34 H 2.644526 4.519292 5.146416 5.957399 4.136241 35 H 6.343435 4.880625 5.735278 4.918604 6.513560 36 H 6.019887 5.791768 4.337519 6.413353 6.495723 37 H 6.910561 4.657003 5.955660 5.393446 7.551916 38 H 3.704655 5.656262 5.087349 5.588746 3.184479 39 H 4.595837 7.261607 3.369155 7.389787 4.182828 40 H 4.722240 8.516207 2.161390 9.973714 6.026518 41 H 5.584044 9.420637 2.144255 9.811982 5.308932 42 H 1.080325 6.935646 4.875526 8.213652 3.150650 43 H 7.626904 1.079885 9.814547 2.942673 8.520670 44 H 3.135550 8.553160 5.900945 8.605786 1.080411 45 H 9.184382 2.744554 11.344309 2.162202 9.659439 46 H 7.222092 4.025521 8.807347 2.146585 6.913846 47 H 10.899299 5.074799 13.184722 3.404352 11.000544 48 H 9.327046 5.884771 11.093226 3.404991 8.707482 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149356 8.073741 7.527824 8.391052 33 H 5.757603 4.828380 6.832252 6.066980 6.965582 34 H 7.023563 6.362661 8.230835 7.672753 8.517492 35 H 6.212403 4.762336 7.163775 5.942904 7.048848 36 H 7.669822 6.423100 8.738896 7.661783 8.736560 37 H 6.492483 5.654686 7.606935 6.901313 7.786409 38 H 6.948231 5.177883 7.789913 6.254239 7.489513 39 H 8.782826 6.971207 9.663834 8.044078 9.336605 40 H 11.151023 10.207417 12.381737 11.535242 12.558777 41 H 11.193726 9.449262 12.122592 10.524523 11.819426 42 H 9.271007 8.448542 10.383649 9.653942 10.558274 43 H 2.929454 4.299333 4.257881 5.300031 5.282873 44 H 9.812797 8.162314 10.524524 8.998463 10.153318 45 H 1.084260 3.402124 2.131747 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408223 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279970 3.311363 0.000000 34 H 9.881797 2.593475 1.778241 0.000000 35 H 8.298194 3.058453 4.283876 4.731156 0.000000 36 H 10.024263 2.492571 4.743947 4.530549 1.775879 37 H 9.105306 2.474347 4.898132 4.856639 1.774418 38 H 8.656529 4.034875 2.572727 3.479122 3.481585 39 H 10.487012 4.307078 4.508511 4.617226 3.520241 40 H 13.918208 4.511742 6.141408 4.678046 6.461727 41 H 12.964781 5.797375 6.571421 6.157462 5.546201 42 H 11.838510 4.756461 3.632033 2.540595 6.742333 43 H 6.622785 5.156422 4.671944 5.293537 5.938727 44 H 11.138730 6.907505 4.774812 5.187908 7.120416 45 H 4.583627 6.828190 6.012234 7.076432 6.644656 46 H 4.597344 5.589877 4.283399 5.827695 3.960799 47 H 2.675813 8.947571 7.746804 9.088844 8.163840 48 H 2.675812 8.060003 6.517748 8.175816 6.188225 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815739 0.000000 39 H 3.152699 4.691587 2.393514 0.000000 40 H 4.970408 6.179283 6.022934 4.948349 0.000000 41 H 4.520323 6.286947 4.733639 2.493934 4.298068 42 H 6.245950 7.042935 4.522038 5.253971 4.318947 43 H 6.830344 5.623611 6.644749 8.319435 9.355962 44 H 7.183448 8.308052 3.708321 4.557411 6.825451 45 H 7.949707 6.655126 7.500157 9.294539 11.201779 46 H 5.631655 5.100288 4.219325 5.944356 9.440613 47 H 9.706808 8.492874 8.836173 10.724669 13.291489 48 H 7.932221 7.349045 6.309650 8.009344 11.864013 41 42 43 44 45 41 H 0.000000 42 H 6.041800 0.000000 43 H 10.463841 7.606704 0.000000 44 H 5.539512 4.166573 9.360735 0.000000 45 H 11.637237 9.364792 2.295256 10.334980 0.000000 46 H 8.426138 7.827999 4.765977 7.323279 4.294927 47 H 13.175608 11.237192 4.714646 11.497333 2.454825 48 H 10.460092 10.014882 6.315961 8.904683 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240012154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8818845095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3480 803. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000575 -0.000003476 -0.000002300 2 9 0.000000386 -0.000002262 -0.000000380 3 9 -0.000000318 0.000002007 0.000000473 4 8 -0.000000248 0.000001660 0.000000650 5 7 0.000000245 -0.000000944 0.000003263 6 7 0.000000086 -0.000000407 -0.000001671 7 7 -0.000000033 0.000000596 0.000004155 8 7 0.000000296 -0.000000755 0.000005685 9 7 -0.000000389 0.000001917 -0.000000541 10 6 -0.000000034 0.000000216 0.000000144 11 6 0.000000031 -0.000000402 -0.000001802 12 6 0.000000275 -0.000001328 0.000001532 13 6 -0.000000107 0.000000671 0.000000246 14 6 -0.000000268 0.000001167 -0.000003077 15 6 0.000000127 -0.000001230 -0.000001806 16 6 0.000000077 -0.000000575 -0.000000020 17 6 -0.000000404 0.000002393 0.000000579 18 6 0.000000251 -0.000001539 -0.000001771 19 6 0.000000043 -0.000000159 0.000000034 20 6 -0.000000499 0.000002869 0.000000681 21 6 0.000000354 -0.000001637 0.000004199 22 6 0.000000507 -0.000003231 -0.000002178 23 6 -0.000000293 0.000001587 0.000000365 24 6 0.000000111 -0.000000800 -0.000001543 25 6 -0.000000009 0.000000605 0.000005543 26 6 0.000000215 -0.000001789 -0.000002049 27 6 -0.000000175 0.000000892 -0.000000777 28 6 0.000000145 -0.000001102 -0.000001735 29 6 -0.000000351 0.000001617 -0.000000593 30 6 -0.000000160 0.000000604 -0.000001015 31 6 -0.000000130 0.000001380 -0.000000836 32 1 0.000000193 -0.000001399 -0.000002159 33 1 0.000000302 -0.000001487 0.000001616 34 1 0.000000467 -0.000002568 0.000001087 35 1 -0.000000435 0.000002173 -0.000002725 36 1 -0.000000366 0.000001744 -0.000003048 37 1 -0.000000214 0.000000702 -0.000004439 38 1 -0.000000282 0.000001787 0.000001915 39 1 -0.000000580 0.000003383 0.000000797 40 1 0.000000196 -0.000001164 -0.000000191 41 1 -0.000000712 0.000004219 0.000000946 42 1 0.000000582 -0.000002860 0.000003745 43 1 0.000000707 -0.000004365 -0.000002327 44 1 -0.000000150 0.000001634 0.000006574 45 1 0.000000487 -0.000003087 -0.000002628 46 1 -0.000000297 0.000001656 -0.000000463 47 1 0.000000291 -0.000001844 -0.000002151 48 1 -0.000000499 0.000002930 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006574 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000018 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -3.82D-11 DEPred=-5.80D-11 R= 6.59D-01 Trust test= 6.59D-01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-7.87667283D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87083 0.12917 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 -0.00000 -0.00000 0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00000 0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 -0.00000 0.00000 -0.00000 -0.75743 D7 1.35576 0.00000 -0.00000 0.00000 -0.00000 1.35576 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 -0.00000 0.00000 -0.00000 0.00000 1.05841 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 0.00000 0.00000 0.00000 1.97338 D14 -2.22345 -0.00000 0.00000 -0.00000 0.00000 -2.22345 D15 -0.16033 0.00000 0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 -0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 -0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 -0.00000 -0.00000 1.25051 D32 -2.98703 0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 0.00000 0.00000 -0.00000 0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 -0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 -0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 -0.00000 0.00000 1.17484 D37 -2.93665 0.00000 0.00000 -0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 -0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 0.00000 -3.07155 D49 0.06358 0.00000 0.00000 -0.00000 0.00000 0.06359 D50 1.14876 0.00000 0.00000 -0.00000 0.00000 1.14876 D51 -1.99928 0.00000 0.00000 -0.00000 0.00000 -1.99928 D52 -0.96993 -0.00000 0.00000 -0.00000 0.00000 -0.96993 D53 2.16520 0.00000 0.00000 -0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 0.00000 -0.00000 -0.00000 1.93000 D64 -1.22227 0.00000 0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 0.00000 0.00000 -0.00000 -0.00000 -2.17095 D66 0.95997 -0.00000 0.00000 -0.00000 -0.00000 0.95997 D67 -0.10475 0.00000 0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 -0.00000 0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92630 0.00000 0.00000 0.00000 0.00000 -2.92630 D90 0.21692 0.00000 0.00000 0.00000 0.00000 0.21692 D91 0.22996 0.00000 0.00000 0.00000 0.00000 0.22996 D92 -2.91001 0.00000 0.00000 0.00000 0.00000 -2.91000 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 -0.00000 0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.069697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701270 2.596198 2 9 0 -3.549682 -0.999957 1.766492 3 9 0 -6.991855 -0.956894 -1.399014 4 8 0 -0.814832 0.236520 -1.265613 5 7 0 -2.119240 2.019137 0.700686 6 7 0 1.555786 -1.052666 0.249856 7 7 0 -1.848963 2.725769 -0.421583 8 7 0 -3.658816 3.572154 0.623471 9 7 0 8.633201 0.990239 -1.670498 10 6 0 -1.514160 -0.222353 -0.134561 11 6 0 -0.878709 -1.580828 0.288849 12 6 0 -1.367235 0.817530 1.004056 13 6 0 -2.998765 -0.433027 -0.467693 14 6 0 -0.818961 -2.561853 -0.886512 15 6 0 0.489515 -1.408364 0.897827 16 6 0 -3.943041 -0.806164 0.487320 17 6 0 -3.470917 -0.247434 -1.767011 18 6 0 2.659046 -0.984250 1.074821 19 6 0 -5.286132 -0.988490 0.208129 20 6 0 -4.810073 -0.419745 -2.100279 21 6 0 -3.203845 2.529767 1.300506 22 6 0 2.417615 -1.300350 2.383223 23 6 0 -5.695390 -0.787370 -1.100673 24 6 0 3.954100 -0.573981 0.498418 25 6 0 -2.799300 3.644591 -0.421994 26 6 0 5.152287 -0.726602 1.207325 27 6 0 3.990543 -0.017003 -0.785808 28 6 0 6.357724 -0.323924 0.655565 29 6 0 5.190581 0.387177 -1.349141 30 6 0 6.379790 0.236086 -0.627261 31 6 0 7.625994 0.652880 -1.204332 32 1 0 -1.530185 -1.997608 1.061719 33 1 0 -0.313092 1.081630 1.107594 34 1 0 -1.735286 0.429390 1.952632 35 1 0 -0.160357 -2.178886 -1.666806 36 1 0 -1.815123 -2.714659 -1.308420 37 1 0 -0.436396 -3.527060 -0.546633 38 1 0 -1.012755 1.183317 -1.366078 39 1 0 -2.758123 0.033441 -2.532433 40 1 0 -5.983029 -1.275007 0.985251 41 1 0 -5.163975 -0.273238 -3.113406 42 1 0 -3.613206 2.120658 2.212731 43 1 0 3.102534 -1.307176 3.218084 44 1 0 -2.866914 4.390553 -1.200619 45 1 0 5.152793 -1.174235 2.194869 46 1 0 3.064263 0.097171 -1.336131 47 1 0 7.280725 -0.446885 1.210473 48 1 0 5.210243 0.820084 -2.342823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755393 4.676627 0.000000 4 O 4.599875 4.266373 6.292666 0.000000 5 N 5.073750 3.506713 6.083410 2.957286 0.000000 6 N 2.560113 5.326234 8.705752 3.094912 4.810930 7 N 5.960634 4.643399 6.400525 2.824566 1.353465 8 N 7.159261 4.714086 5.975941 4.773190 2.188177 9 N 9.348027 12.813915 15.748251 9.486693 11.058759 10 C 3.851062 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107239 6.372497 2.392319 3.829919 12 C 3.663071 2.940687 6.368647 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419615 2.855133 14 C 3.920862 4.115190 6.398684 2.823938 5.019502 15 C 1.745041 4.151684 7.839017 3.014538 4.311871 16 C 5.234254 1.352246 3.588348 3.734388 3.369585 17 C 6.251328 3.613604 3.610506 2.745979 3.613019 18 C 2.534341 6.247156 9.962956 4.362997 5.656177 19 C 6.542593 2.333214 2.343800 4.864678 4.395183 20 C 7.400050 4.108181 2.353821 4.133921 4.586299 21 C 5.942900 3.577107 5.813194 4.189431 1.340483 22 C 1.715558 6.006598 10.146990 5.111231 5.867963 23 C 7.497709 3.587464 1.341106 4.989530 4.889808 24 C 3.981609 7.622086 11.115790 5.148924 6.606863 25 C 7.097833 5.188870 6.301249 4.032959 2.089257 26 C 4.705625 8.724199 12.422810 6.530660 7.789151 27 C 4.968941 8.020936 11.039587 4.835919 6.609462 28 C 6.079612 9.992390 13.521582 7.446514 8.794936 29 C 6.287201 9.382084 12.256458 6.007883 7.765216 30 C 6.759435 10.288453 13.446921 7.222886 8.785001 31 C 8.190470 11.681327 14.707507 8.451310 10.023240 32 H 2.775270 2.360165 6.080142 3.304472 4.075730 33 H 3.334503 3.904185 7.419201 2.568670 2.075251 34 H 3.346101 2.317264 6.386457 3.352840 2.059632 35 H 4.387973 4.966380 6.945095 2.534458 5.202465 36 H 4.787570 3.924791 5.467768 3.116388 5.151487 37 H 3.827527 4.629184 7.092697 3.850284 5.928581 38 H 5.212921 4.584286 6.350687 0.972467 2.488859 39 H 6.458475 4.491685 4.493316 2.328617 3.847625 40 H 6.949003 2.570441 2.608380 5.836212 5.085393 41 H 8.352870 5.191095 2.597628 4.752814 5.391910 42 H 5.822992 3.152999 5.825058 4.845591 2.128032 43 H 2.452441 6.815678 11.105718 6.150795 6.683455 44 H 8.043877 6.190922 6.756455 4.633709 3.130110 45 H 4.439283 8.714755 12.667111 7.041144 8.081626 46 H 4.898207 7.387437 10.111405 3.882237 5.891628 47 H 6.780241 10.858764 14.518129 8.493297 9.731418 48 H 7.108250 9.845572 12.366875 6.148369 8.026331 6 7 8 9 10 6 N 0.000000 7 N 5.130275 0.000000 8 N 6.980017 2.254789 0.000000 9 N 7.612557 10.698019 12.768018 0.000000 10 C 3.203399 2.980923 4.424076 10.334332 0.000000 11 C 2.491434 4.471341 5.864656 10.046186 1.558374 12 C 3.551128 2.430202 3.603352 10.353347 1.548998 13 C 4.652178 3.361870 4.203306 11.780283 1.536037 14 C 3.034536 5.407034 6.926101 10.127950 2.553819 15 C 1.297429 4.929541 6.487641 8.869567 2.546990 16 C 5.509469 4.205451 4.389646 12.885849 2.574302 17 C 5.475756 3.644290 4.509874 12.167614 2.548415 18 C 1.379286 6.027073 7.802559 6.864831 4.411206 19 C 6.842346 5.099646 4.860055 14.184232 3.864217 20 C 6.815269 4.634701 4.967843 13.523845 3.842662 21 C 6.049114 2.199935 1.323611 12.300922 3.533924 22 C 2.314163 6.502328 7.985052 7.766142 4.791677 23 C 7.380642 5.253410 5.111336 14.449675 4.328429 24 C 2.458216 6.738716 8.669635 5.389338 5.515992 25 C 6.440682 1.321883 1.355364 11.802815 4.085029 26 C 3.736024 7.974315 9.821188 4.831787 6.818829 27 C 2.841344 6.461833 8.566260 4.832338 5.546895 28 C 4.873835 8.821031 10.747629 3.509329 7.912090 29 C 4.223940 7.475598 9.609741 3.509784 6.841073 30 C 5.069638 8.599605 10.652104 2.595178 7.922586 31 C 6.470778 9.730589 11.798728 1.159995 9.244071 32 H 3.327951 4.961058 5.978744 10.940140 2.140764 33 H 2.963721 2.720382 4.198924 9.368154 2.164691 34 H 3.990876 3.305023 3.917092 10.997597 2.197736 35 H 2.808400 5.334568 7.110489 9.347193 2.829943 36 H 4.068597 5.512339 6.830478 11.091657 2.771301 37 H 3.275029 6.411619 7.883653 10.194442 3.500352 38 H 3.769386 1.992604 4.082461 9.652690 1.934929 39 H 5.246959 3.539900 4.826331 11.463885 2.713423 40 H 7.577861 5.922491 5.387748 15.027259 4.725764 41 H 7.554749 5.218167 5.569272 13.929839 4.711396 42 H 6.375057 3.227743 2.152829 12.896969 3.924982 43 H 3.356721 7.350452 8.732453 7.730758 5.807834 44 H 7.161899 2.101101 2.150392 12.001482 4.923955 45 H 4.091004 8.430922 10.131237 5.633759 7.126050 46 H 2.472445 5.646744 7.817630 5.649995 4.744241 47 H 5.836496 9.802069 11.669226 3.492064 8.899974 48 H 4.856360 7.560104 9.748487 3.492509 7.154068 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837933 4.492072 17 C 3.567078 3.638466 1.394848 3.628317 4.912651 18 C 3.672788 4.411617 5.890163 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861000 5.831815 20 C 4.744646 4.798007 2.438514 4.689438 6.168601 21 C 4.829772 2.528393 3.456405 6.032853 5.414049 22 C 3.915460 4.551111 6.182001 4.770533 2.436316 23 C 5.075506 5.073313 2.792492 5.193670 6.529371 24 C 4.941022 5.523457 7.021080 5.352736 3.585954 25 C 5.612395 3.475155 4.082750 6.531269 6.171757 26 C 6.160049 6.702972 8.326554 6.588483 4.722502 27 C 5.225902 5.710153 7.008901 5.442218 4.126464 28 C 7.353928 7.816608 9.424303 7.674056 5.972485 29 C 6.587286 6.980523 8.277383 6.710097 5.511158 30 C 7.538319 7.938242 9.403748 7.727723 6.302813 31 C 8.919026 9.261871 10.705481 9.041725 7.719918 32 H 1.093368 2.820440 2.635097 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072408 35 H 2.167554 4.191487 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780720 3.754849 39 H 3.754689 3.880221 2.130412 3.633862 4.938890 40 H 5.160676 5.067999 3.424297 5.641548 6.474507 41 H 5.625712 5.706005 3.422495 5.392213 7.024276 42 H 4.987965 2.864162 3.752801 6.272083 5.569137 43 H 4.950313 5.421728 7.181568 5.813781 3.495954 44 H 6.467524 4.458264 4.880727 7.254566 7.021149 45 H 6.338553 6.920689 8.607353 6.861651 4.845957 46 H 4.582933 5.062961 6.147813 4.727790 3.726464 47 H 8.289246 8.742344 10.415582 8.629911 6.866056 48 H 7.054460 7.380028 8.513178 7.064676 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796717 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146544 6.839060 4.231706 4.779637 22 C 6.655570 7.280652 1.367525 8.010993 8.550832 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900561 7.769793 1.475712 9.254078 9.142633 25 C 4.684465 4.172289 7.311646 5.295925 4.835150 26 C 9.124128 9.134327 2.510017 10.489402 10.501572 27 C 8.073746 7.529226 2.484027 9.380213 8.907349 28 C 10.313419 10.123088 3.780479 11.671385 11.503197 29 C 9.392534 8.694763 3.763652 10.680780 10.061233 30 C 10.435009 9.928206 4.269689 11.759728 11.305438 31 C 11.782744 11.147583 5.704849 13.092445 12.514352 32 H 2.751608 3.851138 4.310073 3.981717 4.821363 33 H 4.138241 4.472318 3.619743 5.461278 5.724283 34 H 2.923682 4.160078 4.698838 4.202640 5.157658 35 H 4.564353 3.834105 4.110074 5.586232 4.990224 36 H 3.375658 3.006519 5.356524 4.162629 3.855307 37 H 4.557290 4.631802 4.321662 5.525753 5.585542 38 H 3.997461 2.872344 4.913090 5.045456 4.186703 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647428 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413521 4.633190 7.090588 4.060038 5.146668 43 H 7.572859 8.317721 2.212360 8.918021 9.575065 44 H 5.568937 4.711321 8.037560 6.063933 5.265380 45 H 9.262040 9.535399 2.740324 10.627925 10.875489 46 H 7.296800 6.558429 2.673268 8.561103 7.928196 47 H 11.252775 11.158092 4.654791 12.618396 12.535917 48 H 9.717869 8.765483 4.630822 10.952268 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793418 8.844294 0.000000 24 C 7.843008 2.537890 9.783418 0.000000 25 C 2.091290 7.716080 5.337623 8.015730 0.000000 26 C 8.968699 3.031559 11.090655 1.400533 9.218988 27 C 7.911888 3.763488 9.721620 1.400282 7.722798 28 C 9.999155 4.411651 12.189204 2.421700 10.037995 29 C 9.059676 4.946477 10.951971 2.422021 8.678050 30 C 10.041082 5.207925 12.127719 2.794161 9.793659 31 C 11.273080 6.619129 13.399415 4.229344 10.874243 32 H 4.832730 4.221098 4.846601 5.693979 5.970466 33 H 3.238946 3.841591 6.110543 4.617474 3.884539 34 H 2.644526 4.519292 5.146417 5.957399 4.136241 35 H 6.343435 4.880625 5.735278 4.918604 6.513560 36 H 6.019887 5.791768 4.337519 6.413353 6.495723 37 H 6.910561 4.657003 5.955660 5.393446 7.551916 38 H 3.704655 5.656262 5.087349 5.588746 3.184479 39 H 4.595839 7.261607 3.369155 7.389787 4.182828 40 H 4.722240 8.516207 2.161390 9.973714 6.026517 41 H 5.584045 9.420637 2.144255 9.811983 5.308933 42 H 1.080325 6.935645 4.875527 8.213651 3.150650 43 H 7.626903 1.079885 9.814546 2.942673 8.520669 44 H 3.135550 8.553161 5.900945 8.605786 1.080411 45 H 9.184385 2.744555 11.344309 2.162202 9.659443 46 H 7.222088 4.025521 8.807348 2.146585 6.913842 47 H 10.899302 5.074799 13.184722 3.404352 11.000548 48 H 9.327043 5.884770 11.093226 3.404991 8.707479 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149357 8.073741 7.527825 8.391052 33 H 5.757604 4.828379 6.832254 6.066979 6.965582 34 H 7.023564 6.362659 8.230836 7.672752 8.517492 35 H 6.212401 4.762338 7.163774 5.942905 7.048848 36 H 7.669820 6.423101 8.738895 7.661784 8.736560 37 H 6.492481 5.654688 7.606933 6.901315 7.786409 38 H 6.948232 5.177883 7.789915 6.254239 7.489514 39 H 8.782826 6.971208 9.663835 8.044079 9.336606 40 H 11.151023 10.207417 12.381737 11.535242 12.558777 41 H 11.193726 9.449263 12.122593 10.524524 11.819426 42 H 9.271008 8.448540 10.383650 9.653941 10.558274 43 H 2.929455 4.299332 4.257881 5.300030 5.282873 44 H 9.812800 8.162312 10.524527 8.998462 10.153319 45 H 1.084260 3.402124 2.131747 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279971 3.311364 0.000000 34 H 9.881798 2.593475 1.778241 0.000000 35 H 8.298195 3.058453 4.283875 4.731156 0.000000 36 H 10.024263 2.492571 4.743947 4.530549 1.775879 37 H 9.105306 2.474347 4.898132 4.856639 1.774418 38 H 8.656530 4.034875 2.572726 3.479122 3.481585 39 H 10.487013 4.307077 4.508512 4.617226 3.520240 40 H 13.918208 4.511742 6.141408 4.678046 6.461727 41 H 12.964781 5.797374 6.571421 6.157462 5.546201 42 H 11.838510 4.756461 3.632033 2.540595 6.742333 43 H 6.622785 5.156422 4.671944 5.293536 5.938727 44 H 11.138731 6.907505 4.774812 5.187908 7.120415 45 H 4.583627 6.828190 6.012237 7.076434 6.644653 46 H 4.597344 5.589878 4.283396 5.827692 3.960802 47 H 2.675814 8.947570 7.746806 9.088846 8.163839 48 H 2.675813 8.060004 6.517746 8.175814 6.188227 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815739 0.000000 39 H 3.152698 4.691587 2.393514 0.000000 40 H 4.970408 6.179284 6.022934 4.948349 0.000000 41 H 4.520323 6.286946 4.733639 2.493933 4.298068 42 H 6.245950 7.042935 4.522038 5.253972 4.318948 43 H 6.830344 5.623611 6.644749 8.319435 9.355962 44 H 7.183448 8.308052 3.708321 4.557411 6.825450 45 H 7.949705 6.655123 7.500158 9.294539 11.201779 46 H 5.631657 5.100292 4.219323 5.944357 9.440613 47 H 9.706806 8.492871 8.836175 10.724670 13.291489 48 H 7.932223 7.349047 6.309649 8.009345 11.864013 41 42 43 44 45 41 H 0.000000 42 H 6.041801 0.000000 43 H 10.463840 7.606704 0.000000 44 H 5.539512 4.166573 9.360735 0.000000 45 H 11.637237 9.364795 2.295257 10.334985 0.000000 46 H 8.426138 7.827996 4.765976 7.323275 4.294927 47 H 13.175608 11.237195 4.714646 11.497337 2.454826 48 H 10.460093 10.014880 6.315960 8.904681 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9239964925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8818797863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 1 cycles NFock= 1 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003505 -0.000002320 2 9 0.000000388 -0.000002297 -0.000000354 3 9 -0.000000350 0.000002033 0.000000462 4 8 -0.000000289 0.000001624 0.000000633 5 7 0.000000206 -0.000000918 0.000003267 6 7 -0.000000196 -0.000000404 -0.000001559 7 7 0.000000023 0.000000568 0.000004233 8 7 0.000000228 -0.000000767 0.000005663 9 7 -0.000000347 0.000001964 -0.000000588 10 6 -0.000000054 0.000000176 0.000000228 11 6 0.000000048 -0.000000372 -0.000001742 12 6 0.000000268 -0.000001327 0.000001504 13 6 -0.000000102 0.000000648 0.000000219 14 6 -0.000000263 0.000001173 -0.000003077 15 6 0.000000371 -0.000001199 -0.000001976 16 6 0.000000101 -0.000000544 -0.000000125 17 6 -0.000000374 0.000002405 0.000000649 18 6 0.000000085 -0.000001534 -0.000001901 19 6 0.000000033 -0.000000173 0.000000023 20 6 -0.000000508 0.000002896 0.000000676 21 6 0.000000388 -0.000001699 0.000004138 22 6 0.000000531 -0.000003302 -0.000002003 23 6 -0.000000247 0.000001567 0.000000413 24 6 0.000000183 -0.000000784 -0.000001527 25 6 0.000000024 0.000000662 0.000005582 26 6 0.000000401 -0.000001627 -0.000001926 27 6 -0.000000150 0.000000799 -0.000001010 28 6 0.000000113 -0.000000868 -0.000001862 29 6 -0.000000108 0.000001444 -0.000000553 30 6 -0.000000086 0.000000628 -0.000001051 31 6 -0.000000439 0.000001255 -0.000000671 32 1 0.000000205 -0.000001398 -0.000002178 33 1 0.000000279 -0.000001494 0.000001625 34 1 0.000000472 -0.000002546 0.000001060 35 1 -0.000000442 0.000002161 -0.000002715 36 1 -0.000000363 0.000001742 -0.000003051 37 1 -0.000000218 0.000000700 -0.000004446 38 1 -0.000000279 0.000001816 0.000001899 39 1 -0.000000577 0.000003400 0.000000795 40 1 0.000000199 -0.000001171 -0.000000193 41 1 -0.000000718 0.000004237 0.000000939 42 1 0.000000564 -0.000002860 0.000003735 43 1 0.000000740 -0.000004375 -0.000002305 44 1 -0.000000137 0.000001652 0.000006574 45 1 0.000000452 -0.000003000 -0.000002566 46 1 -0.000000319 0.000001548 -0.000000491 47 1 0.000000234 -0.000001750 -0.000002111 48 1 -0.000000519 0.000002818 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006574 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000773 RMS 0.000000162 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.32D-11 DEPred=-1.07D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 7.76D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-7.38548580D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09662 0.90338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 0.00000 2.03144 A30 1.92580 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 0.00000 2.09505 A81 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84318 0.00000 0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 -0.00000 -0.00000 -0.75743 D7 1.35576 -0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 0.00000 -0.00000 -1.02794 D11 1.05841 -0.00000 -0.00000 0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 -0.00000 0.00000 -0.00000 1.97338 D14 -2.22345 0.00000 -0.00000 0.00000 0.00000 -2.22345 D15 -0.16033 -0.00000 -0.00000 0.00000 0.00000 -0.16033 D16 -0.01599 -0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25051 0.00000 0.00000 -0.00000 0.00000 1.25051 D32 -2.98703 -0.00000 0.00000 -0.00000 0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 0.00000 0.00000 -0.82030 D35 1.22535 -0.00000 -0.00000 0.00000 0.00000 1.22535 D36 1.17484 -0.00000 -0.00000 0.00000 0.00000 1.17484 D37 -2.93665 0.00000 -0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 -0.00000 0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 -0.00000 0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 0.00000 0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 0.00000 0.00000 0.06359 D50 1.14876 -0.00000 -0.00000 0.00000 0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 0.00000 0.00000 -1.99928 D52 -0.96993 0.00000 -0.00000 0.00000 0.00000 -0.96993 D53 2.16521 0.00000 -0.00000 0.00000 0.00000 2.16521 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00000 -0.00000 1.93000 D64 -1.22227 -0.00000 0.00000 -0.00000 0.00000 -1.22227 D65 -2.17095 -0.00000 0.00000 -0.00000 -0.00000 -2.17095 D66 0.95997 -0.00000 0.00000 -0.00000 0.00000 0.95997 D67 -0.10475 -0.00000 0.00000 -0.00000 -0.00000 -0.10475 D68 3.02617 0.00000 0.00000 -0.00000 0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 -0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92630 -0.00000 -0.00000 -0.00000 -0.00000 -2.92630 D90 0.21692 -0.00000 -0.00000 -0.00000 -0.00000 0.21692 D91 0.22996 -0.00000 -0.00000 -0.00000 -0.00000 0.22996 D92 -2.91000 -0.00000 -0.00000 0.00000 -0.00000 -2.91001 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.090896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701271 2.596198 2 9 0 -3.549682 -0.999957 1.766492 3 9 0 -6.991855 -0.956892 -1.399014 4 8 0 -0.814831 0.236520 -1.265613 5 7 0 -2.119240 2.019137 0.700687 6 7 0 1.555786 -1.052667 0.249856 7 7 0 -1.848961 2.725769 -0.421582 8 7 0 -3.658815 3.572154 0.623472 9 7 0 8.633200 0.990241 -1.670498 10 6 0 -1.514160 -0.222354 -0.134561 11 6 0 -0.878709 -1.580829 0.288849 12 6 0 -1.367235 0.817529 1.004056 13 6 0 -2.998765 -0.433027 -0.467693 14 6 0 -0.818962 -2.561854 -0.886513 15 6 0 0.489515 -1.408365 0.897827 16 6 0 -3.943041 -0.806164 0.487320 17 6 0 -3.470917 -0.247433 -1.767011 18 6 0 2.659046 -0.984251 1.074821 19 6 0 -5.286132 -0.988489 0.208128 20 6 0 -4.810073 -0.419744 -2.100280 21 6 0 -3.203845 2.529766 1.300507 22 6 0 2.417615 -1.300351 2.383223 23 6 0 -5.695390 -0.787369 -1.100674 24 6 0 3.954099 -0.573982 0.498418 25 6 0 -2.799299 3.644591 -0.421993 26 6 0 5.152286 -0.726598 1.207326 27 6 0 3.990543 -0.017007 -0.785810 28 6 0 6.357723 -0.323920 0.655566 29 6 0 5.190581 0.387173 -1.349143 30 6 0 6.379790 0.236086 -0.627261 31 6 0 7.625993 0.652881 -1.204333 32 1 0 -1.530185 -1.997609 1.061718 33 1 0 -0.313091 1.081629 1.107595 34 1 0 -1.735286 0.429389 1.952632 35 1 0 -0.160357 -2.178886 -1.666806 36 1 0 -1.815123 -2.714659 -1.308421 37 1 0 -0.436396 -3.527061 -0.546634 38 1 0 -1.012754 1.183317 -1.366077 39 1 0 -2.758122 0.033441 -2.532433 40 1 0 -5.983029 -1.275006 0.985251 41 1 0 -5.163974 -0.273236 -3.113407 42 1 0 -3.613206 2.120657 2.212732 43 1 0 3.102533 -1.307177 3.218084 44 1 0 -2.866912 4.390554 -1.200617 45 1 0 5.152792 -1.174228 2.194872 46 1 0 3.064263 0.097164 -1.336134 47 1 0 7.280724 -0.446877 1.210476 48 1 0 5.210242 0.820078 -2.342826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599874 4.266373 6.292666 0.000000 5 N 5.073750 3.506712 6.083410 2.957285 0.000000 6 N 2.560113 5.326234 8.705752 3.094911 4.810929 7 N 5.960633 4.643399 6.400525 2.824567 1.353465 8 N 7.159260 4.714086 5.975940 4.773190 2.188177 9 N 9.348027 12.813914 15.748249 9.486692 11.058757 10 C 3.851062 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107239 6.372498 2.392318 3.829919 12 C 3.663071 2.940687 6.368647 2.407098 1.449622 13 C 5.014813 2.369915 4.133590 2.419615 2.855133 14 C 3.920862 4.115190 6.398685 2.823938 5.019502 15 C 1.745041 4.151685 7.839018 3.014537 4.311871 16 C 5.234255 1.352246 3.588348 3.734388 3.369584 17 C 6.251328 3.613604 3.610506 2.745979 3.613019 18 C 2.534341 6.247156 9.962956 4.362996 5.656176 19 C 6.542593 2.333214 2.343800 4.864678 4.395183 20 C 7.400050 4.108181 2.353821 4.133921 4.586298 21 C 5.942899 3.577107 5.813194 4.189431 1.340483 22 C 1.715558 6.006599 10.146990 5.111231 5.867962 23 C 7.497709 3.587464 1.341106 4.989529 4.889808 24 C 3.981609 7.622087 11.115790 5.148924 6.606862 25 C 7.097832 5.188870 6.301250 4.032959 2.089257 26 C 4.705625 8.724198 12.422810 6.530659 7.789148 27 C 4.968941 8.020937 11.039586 4.835918 6.609462 28 C 6.079612 9.992390 13.521582 7.446513 8.794933 29 C 6.287201 9.382084 12.256457 6.007882 7.765216 30 C 6.759435 10.288453 13.446921 7.222885 8.784999 31 C 8.190470 11.681326 14.707506 8.451309 10.023238 32 H 2.775271 2.360166 6.080142 3.304472 4.075730 33 H 3.334502 3.904185 7.419201 2.568670 2.075251 34 H 3.346101 2.317264 6.386456 3.352840 2.059632 35 H 4.387973 4.966381 6.945095 2.534458 5.202465 36 H 4.787571 3.924791 5.467769 3.116388 5.151487 37 H 3.827527 4.629185 7.092697 3.850284 5.928581 38 H 5.212921 4.584286 6.350687 0.972467 2.488859 39 H 6.458475 4.491685 4.493316 2.328617 3.847626 40 H 6.949004 2.570441 2.608380 5.836211 5.085393 41 H 8.352870 5.191095 2.597628 4.752814 5.391910 42 H 5.822992 3.152998 5.825057 4.845591 2.128032 43 H 2.452441 6.815679 11.105718 6.150795 6.683454 44 H 8.043877 6.190922 6.756456 4.633709 3.130110 45 H 4.439283 8.714754 12.667111 7.041143 8.081622 46 H 4.898207 7.387438 10.111404 3.882237 5.891631 47 H 6.780241 10.858764 14.518129 8.493295 9.731414 48 H 7.108250 9.845572 12.366874 6.148369 8.026333 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980016 2.254789 0.000000 9 N 7.612556 10.698016 12.768015 0.000000 10 C 3.203399 2.980923 4.424077 10.334331 0.000000 11 C 2.491434 4.471341 5.864657 10.046186 1.558374 12 C 3.551127 2.430202 3.603352 10.353346 1.548998 13 C 4.652178 3.361870 4.203307 11.780281 1.536037 14 C 3.034536 5.407034 6.926101 10.127950 2.553819 15 C 1.297429 4.929541 6.487641 8.869566 2.546990 16 C 5.509469 4.205452 4.389646 12.885848 2.574302 17 C 5.475756 3.644291 4.509874 12.167613 2.548415 18 C 1.379286 6.027072 7.802558 6.864831 4.411206 19 C 6.842346 5.099646 4.860055 14.184231 3.864217 20 C 6.815269 4.634702 4.967843 13.523843 3.842662 21 C 6.049114 2.199935 1.323611 12.300920 3.533924 22 C 2.314163 6.502326 7.985051 7.766142 4.791677 23 C 7.380642 5.253410 5.111336 14.449674 4.328429 24 C 2.458216 6.738714 8.669634 5.389338 5.515992 25 C 6.440682 1.321883 1.355364 11.802812 4.085029 26 C 3.736024 7.974312 9.821184 4.831787 6.818829 27 C 2.841344 6.461834 8.566261 4.832338 5.546895 28 C 4.873835 8.821027 10.747626 3.509329 7.912089 29 C 4.223940 7.475598 9.609741 3.509784 6.841073 30 C 5.069638 8.599603 10.652101 2.595178 7.922585 31 C 6.470778 9.730587 11.798725 1.159995 9.244070 32 H 3.327951 4.961059 5.978745 10.940139 2.140764 33 H 2.963720 2.720382 4.198924 9.368153 2.164691 34 H 3.990876 3.305023 3.917092 10.997596 2.197736 35 H 2.808400 5.334568 7.110489 9.347193 2.829943 36 H 4.068597 5.512340 6.830478 11.091656 2.771301 37 H 3.275029 6.411620 7.883653 10.194442 3.500352 38 H 3.769385 1.992604 4.082461 9.652688 1.934929 39 H 5.246958 3.539901 4.826331 11.463883 2.713422 40 H 7.577861 5.922491 5.387747 15.027258 4.725764 41 H 7.554749 5.218167 5.569272 13.929837 4.711396 42 H 6.375056 3.227743 2.152829 12.896967 3.924981 43 H 3.356721 7.350450 8.732452 7.730759 5.807833 44 H 7.161898 2.101101 2.150392 12.001479 4.923955 45 H 4.091004 8.430917 10.131232 5.633759 7.126049 46 H 2.472444 5.646747 7.817633 5.649995 4.744241 47 H 5.836496 9.802064 11.669221 3.492064 8.899973 48 H 4.856359 7.560105 9.748488 3.492509 7.154067 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075525 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166958 3.088393 1.393893 3.837934 4.492072 17 C 3.567078 3.638466 1.394848 3.628317 4.912651 18 C 3.672788 4.411616 5.890163 4.293274 2.217671 19 C 4.447781 4.387819 2.448943 4.861001 5.831816 20 C 4.744646 4.798007 2.438514 4.689438 6.168601 21 C 4.829772 2.528393 3.456405 6.032853 5.414049 22 C 3.915460 4.551111 6.182001 4.770533 2.436316 23 C 5.075506 5.073313 2.792492 5.193671 6.529371 24 C 4.941022 5.523457 7.021079 5.352736 3.585954 25 C 5.612395 3.475155 4.082750 6.531269 6.171757 26 C 6.160050 6.702970 8.326554 6.588484 4.722503 27 C 5.225901 5.710154 7.008901 5.442216 4.126464 28 C 7.353928 7.816606 9.424302 7.674057 5.972485 29 C 6.587286 6.980523 8.277383 6.710096 5.511157 30 C 7.538318 7.938241 9.403747 7.727723 6.302813 31 C 8.919025 9.261870 10.705480 9.041725 7.719918 32 H 1.093368 2.820440 2.635097 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863235 4.224681 3.072408 35 H 2.167554 4.191487 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780720 3.754849 39 H 3.754689 3.880221 2.130412 3.633862 4.938890 40 H 5.160677 5.067999 3.424297 5.641548 6.474508 41 H 5.625712 5.706005 3.422495 5.392213 7.024276 42 H 4.987965 2.864162 3.752801 6.272083 5.569137 43 H 4.950313 5.421727 7.181568 5.813781 3.495954 44 H 6.467525 4.458264 4.880728 7.254567 7.021148 45 H 6.338554 6.920686 8.607352 6.861653 4.845957 46 H 4.582932 5.062963 6.147813 4.727787 3.726463 47 H 8.289246 8.742342 10.415581 8.629913 6.866057 48 H 7.054460 7.380030 8.513178 7.064673 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796717 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512281 4.146544 6.839060 4.231705 4.779637 22 C 6.655570 7.280651 1.367525 8.010993 8.550832 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900560 7.769792 1.475712 9.254078 9.142632 25 C 4.684465 4.172290 7.311645 5.295925 4.835150 26 C 9.124128 9.134326 2.510017 10.489402 10.501571 27 C 8.073746 7.529225 2.484027 9.380212 8.907348 28 C 10.313418 10.123087 3.780479 11.671384 11.503196 29 C 9.392534 8.694762 3.763652 10.680780 10.061232 30 C 10.435009 9.928204 4.269689 11.759727 11.305437 31 C 11.782743 11.147582 5.704849 13.092445 12.514351 32 H 2.751608 3.851138 4.310073 3.981717 4.821364 33 H 4.138241 4.472318 3.619742 5.461278 5.724283 34 H 2.923681 4.160078 4.698838 4.202640 5.157658 35 H 4.564354 3.834105 4.110074 5.586233 4.990224 36 H 3.375659 3.006519 5.356524 4.162630 3.855307 37 H 4.557291 4.631802 4.321662 5.525753 5.585542 38 H 3.997461 2.872344 4.913090 5.045455 4.186703 39 H 3.350802 1.082976 6.587389 3.865986 2.145375 40 H 2.151581 3.865431 8.647429 1.082440 3.409956 41 H 3.839261 2.163305 8.902047 3.399868 1.083115 42 H 3.413520 4.633190 7.090588 4.060037 5.146668 43 H 7.572860 8.317721 2.212360 8.918021 9.575064 44 H 5.568937 4.711322 8.037559 6.063934 5.265381 45 H 9.262040 9.535399 2.740324 10.627925 10.875488 46 H 7.296800 6.558428 2.673268 8.561103 7.928195 47 H 11.252775 11.158091 4.654791 12.618396 12.535916 48 H 9.717869 8.765482 4.630822 10.952267 10.099638 21 22 23 24 25 21 C 0.000000 22 C 6.887879 0.000000 23 C 4.793417 8.844294 0.000000 24 C 7.843007 2.537890 9.783418 0.000000 25 C 2.091290 7.716079 5.337623 8.015728 0.000000 26 C 8.968696 3.031559 11.090655 1.400533 9.218984 27 C 7.911889 3.763488 9.721620 1.400282 7.722798 28 C 9.999152 4.411651 12.189204 2.421700 10.037991 29 C 9.059676 4.946477 10.951970 2.422021 8.678050 30 C 10.041081 5.207925 12.127718 2.794161 9.793656 31 C 11.273079 6.619129 13.399414 4.229344 10.874240 32 H 4.832731 4.221098 4.846602 5.693979 5.970467 33 H 3.238946 3.841590 6.110543 4.617473 3.884539 34 H 2.644526 4.519291 5.146416 5.957398 4.136241 35 H 6.343435 4.880625 5.735279 4.918604 6.513560 36 H 6.019888 5.791768 4.337519 6.413353 6.495723 37 H 6.910561 4.657003 5.955660 5.393446 7.551916 38 H 3.704655 5.656261 5.087349 5.588745 3.184479 39 H 4.595839 7.261607 3.369155 7.389786 4.182829 40 H 4.722240 8.516207 2.161390 9.973714 6.026517 41 H 5.584045 9.420637 2.144255 9.811982 5.308933 42 H 1.080325 6.935644 4.875527 8.213651 3.150650 43 H 7.626902 1.079885 9.814546 2.942673 8.520668 44 H 3.135550 8.553159 5.900946 8.605785 1.080411 45 H 9.184381 2.744554 11.344309 2.162202 9.659438 46 H 7.222091 4.025521 8.807347 2.146585 6.913845 47 H 10.899298 5.074799 13.184722 3.404352 11.000542 48 H 9.327045 5.884771 11.093225 3.404991 8.707481 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149356 8.073741 7.527824 8.391052 33 H 5.757602 4.828380 6.832252 6.066980 6.965581 34 H 7.023562 6.362660 8.230835 7.672752 8.517492 35 H 6.212403 4.762336 7.163775 5.942903 7.048848 36 H 7.669822 6.423100 8.738896 7.661783 8.736560 37 H 6.492483 5.654686 7.606935 6.901313 7.786409 38 H 6.948230 5.177883 7.789913 6.254239 7.489513 39 H 8.782825 6.971206 9.663834 8.044078 9.336604 40 H 11.151023 10.207416 12.381737 11.535241 12.558777 41 H 11.193726 9.449261 12.122592 10.524523 11.819425 42 H 9.271006 8.448541 10.383648 9.653941 10.558273 43 H 2.929454 4.299333 4.257881 5.300031 5.282873 44 H 9.812796 8.162313 10.524522 8.998462 10.153316 45 H 1.084260 3.402124 2.131747 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279969 3.311363 0.000000 34 H 9.881797 2.593475 1.778241 0.000000 35 H 8.298194 3.058453 4.283875 4.731156 0.000000 36 H 10.024263 2.492571 4.743947 4.530550 1.775879 37 H 9.105306 2.474347 4.898132 4.856639 1.774418 38 H 8.656528 4.034875 2.572727 3.479122 3.481584 39 H 10.487011 4.307077 4.508512 4.617226 3.520240 40 H 13.918208 4.511742 6.141408 4.678046 6.461727 41 H 12.964780 5.797374 6.571421 6.157462 5.546201 42 H 11.838508 4.756461 3.632033 2.540595 6.742333 43 H 6.622785 5.156422 4.671943 5.293536 5.938727 44 H 11.138728 6.907505 4.774812 5.187908 7.120416 45 H 4.583627 6.828191 6.012233 7.076432 6.644656 46 H 4.597344 5.589877 4.283399 5.827695 3.960798 47 H 2.675814 8.947571 7.746803 9.088843 8.163840 48 H 2.675813 8.060003 6.517747 8.175815 6.188224 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980118 4.815739 0.000000 39 H 3.152698 4.691587 2.393514 0.000000 40 H 4.970409 6.179284 6.022933 4.948349 0.000000 41 H 4.520323 6.286946 4.733639 2.493933 4.298068 42 H 6.245951 7.042935 4.522038 5.253972 4.318947 43 H 6.830344 5.623612 6.644749 8.319434 9.355962 44 H 7.183448 8.308052 3.708321 4.557412 6.825451 45 H 7.949707 6.655126 7.500156 9.294539 11.201779 46 H 5.631654 5.100288 4.219324 5.944356 9.440613 47 H 9.706808 8.492874 8.836173 10.724668 13.291489 48 H 7.932221 7.349044 6.309649 8.009344 11.864013 41 42 43 44 45 41 H 0.000000 42 H 6.041801 0.000000 43 H 10.463840 7.606703 0.000000 44 H 5.539513 4.166573 9.360733 0.000000 45 H 11.637237 9.364791 2.295256 10.334979 0.000000 46 H 8.426137 7.827999 4.765977 7.323278 4.294927 47 H 13.175607 11.237191 4.714646 11.497331 2.454826 48 H 10.460091 10.014881 6.315961 8.904682 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627174 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9240391143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8819224081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000570 -0.000003474 -0.000002299 2 9 0.000000397 -0.000002257 -0.000000389 3 9 -0.000000321 0.000001978 0.000000474 4 8 -0.000000280 0.000001650 0.000000614 5 7 0.000000259 -0.000000882 0.000003300 6 7 0.000000112 -0.000000370 -0.000001660 7 7 -0.000000017 0.000000612 0.000004122 8 7 0.000000243 -0.000000802 0.000005664 9 7 -0.000000369 0.000001853 -0.000000525 10 6 -0.000000011 0.000000215 0.000000157 11 6 0.000000031 -0.000000398 -0.000001802 12 6 0.000000279 -0.000001317 0.000001527 13 6 -0.000000104 0.000000682 0.000000245 14 6 -0.000000269 0.000001158 -0.000003074 15 6 0.000000103 -0.000001237 -0.000001792 16 6 0.000000083 -0.000000580 -0.000000002 17 6 -0.000000426 0.000002423 0.000000564 18 6 0.000000282 -0.000001543 -0.000001758 19 6 0.000000034 -0.000000186 0.000000017 20 6 -0.000000491 0.000002876 0.000000679 21 6 0.000000370 -0.000001617 0.000004216 22 6 0.000000511 -0.000003239 -0.000002208 23 6 -0.000000281 0.000001578 0.000000376 24 6 0.000000104 -0.000000801 -0.000001549 25 6 -0.000000024 0.000000565 0.000005550 26 6 0.000000206 -0.000001895 -0.000002109 27 6 -0.000000198 0.000001010 -0.000000703 28 6 0.000000157 -0.000001252 -0.000001731 29 6 -0.000000400 0.000001735 -0.000000566 30 6 -0.000000184 0.000000596 -0.000001016 31 6 -0.000000091 0.000001446 -0.000000872 32 1 0.000000194 -0.000001396 -0.000002158 33 1 0.000000300 -0.000001483 0.000001611 34 1 0.000000469 -0.000002567 0.000001095 35 1 -0.000000436 0.000002173 -0.000002726 36 1 -0.000000370 0.000001743 -0.000003045 37 1 -0.000000213 0.000000702 -0.000004435 38 1 -0.000000278 0.000001794 0.000001916 39 1 -0.000000575 0.000003405 0.000000799 40 1 0.000000205 -0.000001180 -0.000000189 41 1 -0.000000714 0.000004225 0.000000950 42 1 0.000000584 -0.000002857 0.000003751 43 1 0.000000703 -0.000004372 -0.000002335 44 1 -0.000000154 0.000001624 0.000006572 45 1 0.000000495 -0.000003128 -0.000002652 46 1 -0.000000292 0.000001711 -0.000000441 47 1 0.000000304 -0.000001894 -0.000002175 48 1 -0.000000497 0.000002974 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000784 RMS 0.000000149 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 3.18D-11 DEPred=-1.09D-11 R=-2.92D+00 Trust test=-2.92D+00 RLast= 7.09D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.18319267D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58374 0.41626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 -0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 0.00000 0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 0.00000 0.00000 0.00000 0.00000 1.35576 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02794 0.00000 0.00000 -0.00000 -0.00000 -1.02795 D11 1.05841 0.00000 0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 0.00000 0.00000 -0.00000 -0.00000 3.12153 D13 1.97338 0.00000 0.00000 -0.00000 -0.00000 1.97337 D14 -2.22345 -0.00000 -0.00000 -0.00001 -0.00001 -2.22346 D15 -0.16033 0.00000 -0.00000 -0.00000 -0.00001 -0.16033 D16 -0.01599 0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00000 1.25051 D32 -2.98703 0.00000 -0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99199 0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 0.00000 -0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 0.00000 -0.00000 -0.00000 -0.00000 1.14876 D51 -1.99928 0.00000 -0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00000 -0.96994 D53 2.16521 -0.00000 -0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22227 0.00000 -0.00000 -0.00000 -0.00000 -1.22227 D65 -2.17095 0.00000 0.00000 0.00000 0.00000 -2.17095 D66 0.95997 -0.00000 -0.00000 -0.00000 -0.00000 0.95997 D67 -0.10475 0.00000 0.00000 0.00000 0.00000 -0.10475 D68 3.02617 -0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92630 0.00000 0.00000 0.00000 0.00000 -2.92630 D90 0.21692 0.00000 0.00000 0.00000 0.00000 0.21692 D91 0.22996 0.00000 0.00000 0.00000 0.00000 0.22996 D92 -2.91001 0.00000 0.00000 0.00000 0.00000 -2.91000 D93 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.297063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701265 2.596198 2 9 0 -3.549678 -0.999966 1.766491 3 9 0 -6.991854 -0.956902 -1.399012 4 8 0 -0.814833 0.236526 -1.265612 5 7 0 -2.119246 2.019140 0.700687 6 7 0 1.555788 -1.052660 0.249857 7 7 0 -1.848968 2.725773 -0.421581 8 7 0 -3.658829 3.572150 0.623466 9 7 0 8.633209 0.990220 -1.670500 10 6 0 -1.514161 -0.222349 -0.134561 11 6 0 -0.878707 -1.580823 0.288849 12 6 0 -1.367239 0.817534 1.004057 13 6 0 -2.998765 -0.433026 -0.467692 14 6 0 -0.818958 -2.561847 -0.886513 15 6 0 0.489516 -1.408357 0.897828 16 6 0 -3.943039 -0.806170 0.487320 17 6 0 -3.470919 -0.247428 -1.767009 18 6 0 2.659048 -0.984246 1.074822 19 6 0 -5.286130 -0.988499 0.208129 20 6 0 -4.810075 -0.419742 -2.100277 21 6 0 -3.203856 2.529764 1.300503 22 6 0 2.417617 -1.300346 2.383223 23 6 0 -5.695390 -0.787374 -1.100672 24 6 0 3.954102 -0.573980 0.498418 25 6 0 -2.799310 3.644590 -0.421996 26 6 0 5.152289 -0.726604 1.207325 27 6 0 3.990547 -0.017003 -0.785808 28 6 0 6.357727 -0.323930 0.655565 29 6 0 5.190587 0.387172 -1.349142 30 6 0 6.379796 0.236078 -0.627262 31 6 0 7.626001 0.652867 -1.204334 32 1 0 -1.530183 -1.997604 1.061718 33 1 0 -0.313096 1.081636 1.107596 34 1 0 -1.735289 0.429393 1.952633 35 1 0 -0.160355 -2.178878 -1.666806 36 1 0 -1.815120 -2.714654 -1.308421 37 1 0 -0.436391 -3.527054 -0.546634 38 1 0 -1.012756 1.183324 -1.366075 39 1 0 -2.758127 0.033453 -2.532430 40 1 0 -5.983025 -1.275023 0.985250 41 1 0 -5.163978 -0.273231 -3.113403 42 1 0 -3.613218 2.120654 2.212727 43 1 0 3.102535 -1.307173 3.218084 44 1 0 -2.866925 4.390552 -1.200621 45 1 0 5.152794 -1.174235 2.194870 46 1 0 3.064268 0.097173 -1.336132 47 1 0 7.280729 -0.446893 1.210473 48 1 0 5.210249 0.820079 -2.342824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599875 4.266373 6.292667 0.000000 5 N 5.073752 3.506719 6.083409 2.957285 0.000000 6 N 2.560113 5.326231 8.705752 3.094913 4.810933 7 N 5.960635 4.643405 6.400527 2.824566 1.353465 8 N 7.159264 4.714092 5.975934 4.773187 2.188177 9 N 9.348027 12.813918 15.748257 9.486701 11.058775 10 C 3.851062 2.891715 5.669526 1.406735 2.467395 11 C 2.834480 3.107234 6.372497 2.392318 3.829919 12 C 3.663073 2.940690 6.368647 2.407098 1.449622 13 C 5.014813 2.369915 4.133590 2.419615 2.855132 14 C 3.920861 4.115183 6.398683 2.823938 5.019501 15 C 1.745041 4.151681 7.839017 3.014538 4.311872 16 C 5.234252 1.352246 3.588348 3.734388 3.369588 17 C 6.251329 3.613604 3.610506 2.745980 3.613014 18 C 2.534341 6.247154 9.962957 4.362999 5.656182 19 C 6.542590 2.333214 2.343800 4.864678 4.395186 20 C 7.400050 4.108181 2.353821 4.133922 4.586295 21 C 5.942903 3.577113 5.813188 4.189429 1.340483 22 C 1.715558 6.006596 10.146990 5.111233 5.867967 23 C 7.497708 3.587463 1.341106 4.989530 4.889808 24 C 3.981609 7.622086 11.115792 5.148929 6.606871 25 C 7.097835 5.188876 6.301247 4.032956 2.089257 26 C 4.705624 8.724198 12.422811 6.530665 7.789160 27 C 4.968941 8.020938 11.039591 4.835925 6.609472 28 C 6.079611 9.992391 13.521585 7.446520 8.794947 29 C 6.287201 9.382087 12.256463 6.007890 7.765229 30 C 6.759435 10.288455 13.446926 7.222892 8.785014 31 C 8.190470 11.681329 14.707513 8.451317 10.023255 32 H 2.775270 2.360158 6.080140 3.304471 4.075730 33 H 3.334505 3.904187 7.419200 2.568670 2.075251 34 H 3.346103 2.317267 6.386456 3.352840 2.059632 35 H 4.387973 4.966375 6.945094 2.534458 5.202465 36 H 4.787570 3.924783 5.467767 3.116388 5.151486 37 H 3.827526 4.629176 7.092695 3.850284 5.928581 38 H 5.212920 4.584288 6.350690 0.972467 2.488858 39 H 6.458477 4.491685 4.493316 2.328617 3.847619 40 H 6.949000 2.570441 2.608380 5.836212 5.085398 41 H 8.352871 5.191095 2.597628 4.752815 5.391905 42 H 5.822996 3.153004 5.825049 4.845589 2.128032 43 H 2.452441 6.815676 11.105718 6.150798 6.683461 44 H 8.043879 6.190928 6.756454 4.633706 3.130110 45 H 4.439282 8.714752 12.667111 7.041147 8.081633 46 H 4.898208 7.387439 10.111410 3.882243 5.891638 47 H 6.780240 10.858764 14.518131 8.493302 9.731430 48 H 7.108251 9.845576 12.366882 6.148377 8.026345 6 7 8 9 10 6 N 0.000000 7 N 5.130278 0.000000 8 N 6.980020 2.254789 0.000000 9 N 7.612557 10.698037 12.768040 0.000000 10 C 3.203401 2.980923 4.424074 10.334339 0.000000 11 C 2.491434 4.471341 5.864655 10.046187 1.558373 12 C 3.551131 2.430202 3.603351 10.353359 1.548998 13 C 4.652180 3.361870 4.203301 11.780289 1.536037 14 C 3.034535 5.407033 6.926097 10.127946 2.553819 15 C 1.297429 4.929542 6.487642 8.869567 2.546991 16 C 5.509469 4.205455 4.389646 12.885854 2.574302 17 C 5.475759 3.644286 4.509862 12.167622 2.548415 18 C 1.379286 6.027078 7.802566 6.864831 4.411209 19 C 6.842346 5.099650 4.860054 14.184237 3.864217 20 C 6.815271 4.634699 4.967830 13.523852 3.842662 21 C 6.049118 2.199935 1.323611 12.300942 3.533922 22 C 2.314163 6.502331 7.985058 7.766142 4.791679 23 C 7.380642 5.253411 5.111329 14.449681 4.328429 24 C 2.458217 6.738724 8.669646 5.389338 5.515996 25 C 6.440685 1.321883 1.355364 11.802836 4.085027 26 C 3.736024 7.974324 9.821200 4.831787 6.818833 27 C 2.841345 6.461844 8.566273 4.832338 5.546900 28 C 4.873835 8.821042 10.747645 3.509328 7.912095 29 C 4.223941 7.475611 9.609757 3.509784 6.841079 30 C 5.069638 8.599619 10.652121 2.595178 7.922591 31 C 6.470778 9.730605 11.798748 1.159995 9.244077 32 H 3.327951 4.961058 5.978743 10.940140 2.140764 33 H 2.963725 2.720381 4.198925 9.368167 2.164691 34 H 3.990879 3.305023 3.917092 10.997608 2.197736 35 H 2.808400 5.334567 7.110485 9.347190 2.829943 36 H 4.068596 5.512339 6.830472 11.091654 2.771301 37 H 3.275027 6.411619 7.883650 10.194434 3.500352 38 H 3.769387 1.992604 4.082458 9.652700 1.934929 39 H 5.246963 3.539893 4.826316 11.463894 2.713423 40 H 7.577859 5.922497 5.387750 15.027263 4.725764 41 H 7.554752 5.218162 5.569256 13.929847 4.711396 42 H 6.375061 3.227743 2.152829 12.896988 3.924979 43 H 3.356721 7.350456 8.732462 7.730758 5.807835 44 H 7.161901 2.101101 2.150392 12.001505 4.923953 45 H 4.091004 8.430929 10.131248 5.633759 7.126052 46 H 2.472445 5.646754 7.817641 5.649995 4.744246 47 H 5.836496 9.802080 11.669242 3.492063 8.899978 48 H 4.856360 7.560119 9.748504 3.492509 7.154074 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900589 3.870920 2.495299 0.000000 16 C 3.166955 3.088394 1.393893 3.837929 4.492070 17 C 3.567080 3.638464 1.394848 3.628320 4.912653 18 C 3.672788 4.411622 5.890165 4.293272 2.217671 19 C 4.447778 4.387820 2.448943 4.860996 5.831814 20 C 4.744648 4.798006 2.438514 4.689440 6.168602 21 C 4.829771 2.528393 3.456400 6.032850 5.414051 22 C 3.915460 4.551115 6.182002 4.770532 2.436316 23 C 5.075505 5.073313 2.792492 5.193669 6.529371 24 C 4.941023 5.523464 7.021083 5.352734 3.585955 25 C 5.612393 3.475155 4.082747 6.531266 6.171758 26 C 6.160049 6.702979 8.326557 6.588480 4.722502 27 C 5.225903 5.710161 7.008906 5.442216 4.126465 28 C 7.353928 7.816617 9.424307 7.674054 5.972485 29 C 6.587287 6.980533 8.277389 6.710095 5.511158 30 C 7.538319 7.938251 9.403753 7.727720 6.302813 31 C 8.919026 9.261882 10.705487 9.041722 7.719918 32 H 1.093368 2.820440 2.635097 2.149375 2.110274 33 H 2.842350 1.091645 3.462449 4.184178 2.624549 34 H 2.746430 1.088995 2.863234 4.224681 3.072409 35 H 2.167554 4.191488 3.541532 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447505 37 H 2.163675 4.706014 4.018084 1.092474 2.726289 38 H 3.224477 2.424250 2.713652 3.780720 3.754849 39 H 3.754693 3.880218 2.130412 3.633868 4.938894 40 H 5.160673 5.068000 3.424297 5.641542 6.474505 41 H 5.625714 5.706003 3.422494 5.392217 7.024278 42 H 4.987964 2.864162 3.752796 6.272080 5.569138 43 H 4.950313 5.421732 7.181570 5.813780 3.495954 44 H 6.467523 4.458264 4.880725 7.254563 7.021149 45 H 6.338552 6.920695 8.607354 6.861648 4.845956 46 H 4.582934 5.062969 6.147818 4.727789 3.726465 47 H 8.289245 8.742353 10.415585 8.629908 6.866056 48 H 7.054462 7.380039 8.513185 7.064674 6.144353 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796720 0.000000 19 C 1.383866 2.783045 7.992310 0.000000 20 C 2.756217 1.390718 8.135583 2.424634 0.000000 21 C 3.512281 4.146534 6.839067 4.231705 4.779626 22 C 6.655569 7.280654 1.367525 8.010992 8.550834 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900562 7.769797 1.475712 9.254079 9.142637 25 C 4.684468 4.172280 7.311652 5.295927 4.835141 26 C 9.124129 9.134331 2.510017 10.489402 10.501575 27 C 8.073749 7.529232 2.484027 9.380216 8.907355 28 C 10.313421 10.123093 3.780479 11.671386 11.503202 29 C 9.392538 8.694770 3.763652 10.680784 10.061240 30 C 10.435012 9.928212 4.269689 11.759731 11.305444 31 C 11.782748 11.147590 5.704849 13.092450 12.514358 32 H 2.751604 3.851139 4.310072 3.981714 4.821364 33 H 4.138241 4.472317 3.619749 5.461279 5.724282 34 H 2.923683 4.160076 4.698843 4.202640 5.157656 35 H 4.564350 3.834108 4.110073 5.586229 4.990226 36 H 3.375653 3.006523 5.356523 4.162624 3.855310 37 H 4.557285 4.631806 4.321659 5.525748 5.585544 38 H 3.997463 2.872345 4.913093 5.045458 4.186705 39 H 3.350802 1.082976 6.587394 3.865986 2.145374 40 H 2.151581 3.865431 8.647427 1.082440 3.409956 41 H 3.839260 2.163305 8.902050 3.399868 1.083115 42 H 3.413519 4.633180 7.090595 4.060034 5.146657 43 H 7.572859 8.317723 2.212360 8.918020 9.575066 44 H 5.568939 4.711312 8.037566 6.063936 5.265372 45 H 9.262040 9.535402 2.740324 10.627924 10.875491 46 H 7.296804 6.558435 2.673269 8.561107 7.928202 47 H 11.252777 11.158097 4.654791 12.618398 12.535921 48 H 9.717875 8.765491 4.630823 10.952273 10.099647 21 22 23 24 25 21 C 0.000000 22 C 6.887887 0.000000 23 C 4.793411 8.844294 0.000000 24 C 7.843018 2.537890 9.783421 0.000000 25 C 2.091290 7.716086 5.337620 8.015739 0.000000 26 C 8.968711 3.031559 11.090657 1.400533 9.218999 27 C 7.911900 3.763488 9.721624 1.400282 7.722810 28 C 9.999170 4.411651 12.189207 2.421700 10.038009 29 C 9.059690 4.946477 10.951976 2.422021 8.678066 30 C 10.041098 5.207925 12.127723 2.794161 9.793675 31 C 11.273098 6.619129 13.399421 4.229344 10.874262 32 H 4.832729 4.221098 4.846600 5.693979 5.970465 33 H 3.238947 3.841596 6.110543 4.617483 3.884539 34 H 2.644527 4.519295 5.146415 5.957405 4.136242 35 H 6.343433 4.880625 5.735277 4.918603 6.513557 36 H 6.019883 5.791767 4.337517 6.413352 6.495719 37 H 6.910559 4.657000 5.955658 5.393442 7.551914 38 H 3.704654 5.656263 5.087351 5.588751 3.184477 39 H 4.595827 7.261611 3.369154 7.389793 4.182815 40 H 4.722242 8.516205 2.161390 9.973714 6.026522 41 H 5.584033 9.420639 2.144255 9.811987 5.308921 42 H 1.080325 6.935652 4.875519 8.213662 3.150650 43 H 7.626911 1.079885 9.814547 2.942673 8.520676 44 H 3.135550 8.553166 5.900943 8.605796 1.080411 45 H 9.184395 2.744554 11.344309 2.162202 9.659453 46 H 7.222099 4.025521 8.807353 2.146585 6.913853 47 H 10.899317 5.074799 13.184725 3.404352 11.000563 48 H 9.327059 5.884770 11.093233 3.404991 8.707496 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803828 6.149357 8.073740 7.527825 8.391052 33 H 5.757613 4.828388 6.832264 6.066990 6.965594 34 H 7.023570 6.362667 8.230844 7.672761 8.517501 35 H 6.212400 4.762337 7.163772 5.942903 7.048846 36 H 7.669818 6.423101 8.738893 7.661783 8.736558 37 H 6.492476 5.654683 7.606927 6.901309 7.786403 38 H 6.948237 5.177890 7.789921 6.254247 7.489522 39 H 8.782832 6.971215 9.663842 8.044087 9.336613 40 H 11.151022 10.207419 12.381738 11.535245 12.558780 41 H 11.193730 9.449269 12.122598 10.524531 11.819433 42 H 9.271020 8.448552 10.383664 9.653955 10.558289 43 H 2.929454 4.299332 4.257881 5.300030 5.282873 44 H 9.812812 8.162324 10.524542 8.998478 10.153336 45 H 1.084260 3.402124 2.131747 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279983 3.311364 0.000000 34 H 9.881807 2.593476 1.778241 0.000000 35 H 8.298192 3.058453 4.283876 4.731156 0.000000 36 H 10.024260 2.492570 4.743948 4.530549 1.775879 37 H 9.105299 2.474347 4.898133 4.856639 1.774418 38 H 8.656539 4.034875 2.572725 3.479122 3.481585 39 H 10.487021 4.307081 4.508510 4.617224 3.520246 40 H 13.918211 4.511737 6.141409 4.678047 6.461722 41 H 12.964789 5.797376 6.571420 6.157460 5.546204 42 H 11.838527 4.756459 3.632034 2.540596 6.742330 43 H 6.622785 5.156422 4.671949 5.293541 5.938727 44 H 11.138752 6.907503 4.774812 5.187908 7.120412 45 H 4.583627 6.828188 6.012244 7.076439 6.644652 46 H 4.597344 5.589880 4.283405 5.827700 3.960801 47 H 2.675813 8.947569 7.746816 9.088853 8.163837 48 H 2.675813 8.060005 6.517757 8.175823 6.188225 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980119 4.815739 0.000000 39 H 3.152706 4.691594 2.393513 0.000000 40 H 4.970402 6.179277 6.022937 4.948349 0.000000 41 H 4.520327 6.286950 4.733640 2.493933 4.298068 42 H 6.245946 7.042933 4.522036 5.253961 4.318947 43 H 6.830343 5.623608 6.644751 8.319438 9.355960 44 H 7.183444 8.308049 3.708319 4.557397 6.825456 45 H 7.949702 6.655118 7.500162 9.294544 11.201777 46 H 5.631658 5.100288 4.219330 5.944364 9.440616 47 H 9.706804 8.492865 8.836181 10.724676 13.291489 48 H 7.932222 7.349042 6.309658 8.009354 11.864018 41 42 43 44 45 41 H 0.000000 42 H 6.041788 0.000000 43 H 10.463843 7.606713 0.000000 44 H 5.539500 4.166573 9.360741 0.000000 45 H 11.637240 9.364805 2.295256 10.334994 0.000000 46 H 8.426145 7.828006 4.765977 7.323286 4.294927 47 H 13.175613 11.237209 4.714646 11.497353 2.454826 48 H 10.460101 10.014895 6.315961 8.904698 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627174 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237500691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816333598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000522 -0.000003433 -0.000002301 2 9 0.000000368 -0.000002247 -0.000000352 3 9 -0.000000311 0.000002028 0.000000473 4 8 -0.000000282 0.000001627 0.000000650 5 7 0.000000199 -0.000000982 0.000003208 6 7 0.000000035 -0.000000498 -0.000001605 7 7 -0.000000089 0.000000512 0.000004123 8 7 0.000000296 -0.000000760 0.000005690 9 7 -0.000000366 0.000002004 -0.000000574 10 6 -0.000000008 0.000000177 0.000000162 11 6 0.000000018 -0.000000386 -0.000001737 12 6 0.000000272 -0.000001313 0.000001504 13 6 -0.000000122 0.000000681 0.000000184 14 6 -0.000000254 0.000001146 -0.000003110 15 6 0.000000196 -0.000001234 -0.000001890 16 6 0.000000072 -0.000000539 -0.000000038 17 6 -0.000000385 0.000002360 0.000000615 18 6 0.000000187 -0.000001483 -0.000001810 19 6 0.000000064 -0.000000116 0.000000068 20 6 -0.000000478 0.000002836 0.000000671 21 6 0.000000416 -0.000001598 0.000004221 22 6 0.000000533 -0.000003287 -0.000002132 23 6 -0.000000312 0.000001595 0.000000360 24 6 0.000000124 -0.000000809 -0.000001547 25 6 0.000000031 0.000000663 0.000005617 26 6 0.000000320 -0.000001755 -0.000002020 27 6 -0.000000145 0.000000890 -0.000000907 28 6 0.000000117 -0.000001044 -0.000001806 29 6 -0.000000240 0.000001561 -0.000000511 30 6 -0.000000103 0.000000673 -0.000001092 31 6 -0.000000331 0.000001236 -0.000000706 32 1 0.000000212 -0.000001391 -0.000002155 33 1 0.000000309 -0.000001501 0.000001639 34 1 0.000000454 -0.000002566 0.000001066 35 1 -0.000000437 0.000002169 -0.000002717 36 1 -0.000000362 0.000001743 -0.000003052 37 1 -0.000000219 0.000000700 -0.000004445 38 1 -0.000000309 0.000001815 0.000001898 39 1 -0.000000546 0.000003363 0.000000789 40 1 0.000000189 -0.000001145 -0.000000185 41 1 -0.000000717 0.000004207 0.000000937 42 1 0.000000577 -0.000002844 0.000003753 43 1 0.000000720 -0.000004347 -0.000002321 44 1 -0.000000142 0.000001638 0.000006581 45 1 0.000000477 -0.000003075 -0.000002602 46 1 -0.000000301 0.000001630 -0.000000459 47 1 0.000000267 -0.000001815 -0.000002134 48 1 -0.000000517 0.000002914 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006581 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000075 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.96D-11 DEPred=-1.30D-11 R= 2.28D+00 Trust test= 2.28D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.06231657D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93193 0.06807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11332 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 -0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 0.00000 -0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75743 -0.00000 -0.00000 -0.00001 -0.00001 -0.75744 D7 1.35576 -0.00000 -0.00000 -0.00001 -0.00001 1.35575 D8 3.03744 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12153 -0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97337 0.00000 0.00000 0.00001 0.00001 1.97338 D14 -2.22346 0.00000 0.00000 0.00001 0.00001 -2.22344 D15 -0.16033 0.00000 0.00000 0.00001 0.00001 -0.16032 D16 -0.01599 -0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00001 -0.00001 -3.02903 D19 0.11911 -0.00000 -0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00001 -0.00001 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25051 0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98703 -0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 0.00000 0.00000 1.17485 D37 -2.93665 0.00000 0.00000 0.00000 0.00000 -2.93665 D38 -0.89100 -0.00000 0.00000 0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 -0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 -0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06358 0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00001 0.00001 1.14877 D51 -1.99929 0.00000 0.00000 0.00001 0.00001 -1.99928 D52 -0.96994 0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16520 0.00000 0.00000 0.00001 0.00001 2.16521 D54 1.11856 -0.00000 -0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00000 -0.00000 1.93000 D64 -1.22227 0.00000 0.00000 0.00000 0.00000 -1.22226 D65 -2.17095 -0.00000 -0.00000 -0.00000 -0.00000 -2.17095 D66 0.95997 0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10475 -0.00000 -0.00000 0.00000 0.00000 -0.10475 D68 3.02617 0.00000 0.00000 0.00000 0.00001 3.02618 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00001 -0.00001 3.13044 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92630 -0.00000 -0.00000 -0.00000 -0.00000 -2.92630 D90 0.21692 -0.00000 -0.00000 0.00000 -0.00000 0.21692 D91 0.22996 -0.00000 -0.00000 0.00000 0.00000 0.22996 D92 -2.91000 0.00000 -0.00000 0.00000 0.00000 -2.91000 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.473705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701278 2.596196 2 9 0 -3.549685 -0.999937 1.766496 3 9 0 -6.991857 -0.956884 -1.399010 4 8 0 -0.814832 0.236511 -1.265619 5 7 0 -2.119232 2.019134 0.700683 6 7 0 1.555784 -1.052674 0.249854 7 7 0 -1.848959 2.725764 -0.421589 8 7 0 -3.658799 3.572160 0.623480 9 7 0 8.633192 0.990265 -1.670489 10 6 0 -1.514159 -0.222359 -0.134565 11 6 0 -0.878711 -1.580835 0.288846 12 6 0 -1.367228 0.817525 1.004050 13 6 0 -2.998765 -0.433029 -0.467693 14 6 0 -0.818965 -2.561861 -0.886515 15 6 0 0.489513 -1.408372 0.897825 16 6 0 -3.943043 -0.806153 0.487323 17 6 0 -3.470917 -0.247445 -1.767013 18 6 0 2.659043 -0.984257 1.074820 19 6 0 -5.286134 -0.988474 0.208133 20 6 0 -4.810073 -0.419753 -2.100280 21 6 0 -3.203828 2.529771 1.300512 22 6 0 2.417613 -1.300358 2.383221 23 6 0 -5.695392 -0.787364 -1.100671 24 6 0 3.954096 -0.573983 0.498417 25 6 0 -2.799291 3.644592 -0.421992 26 6 0 5.152283 -0.726600 1.207326 27 6 0 3.990539 -0.017003 -0.785808 28 6 0 6.357719 -0.323916 0.655568 29 6 0 5.190576 0.387183 -1.349139 30 6 0 6.379785 0.236096 -0.627257 31 6 0 7.625987 0.652898 -1.204325 32 1 0 -1.530188 -1.997614 1.061716 33 1 0 -0.313084 1.081622 1.107586 34 1 0 -1.735277 0.429387 1.952628 35 1 0 -0.160358 -2.178895 -1.666808 36 1 0 -1.815126 -2.714664 -1.308425 37 1 0 -0.436402 -3.527069 -0.546635 38 1 0 -1.012758 1.183307 -1.366087 39 1 0 -2.758120 0.033420 -2.532438 40 1 0 -5.983033 -1.274981 0.985258 41 1 0 -5.163974 -0.273253 -3.113409 42 1 0 -3.613184 2.120665 2.212741 43 1 0 3.102531 -1.307183 3.218082 44 1 0 -2.866906 4.390554 -1.200616 45 1 0 5.152790 -1.174234 2.194870 46 1 0 3.064259 0.097168 -1.336132 47 1 0 7.280720 -0.446873 1.210477 48 1 0 5.210237 0.820092 -2.342819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755392 4.676626 0.000000 4 O 4.599876 4.266374 6.292664 0.000000 5 N 5.073748 3.506700 6.083410 2.957287 0.000000 6 N 2.560113 5.326237 8.705751 3.094912 4.810924 7 N 5.960635 4.643386 6.400520 2.824569 1.353465 8 N 7.159256 4.714071 5.975950 4.773196 2.188177 9 N 9.348026 12.813909 15.748246 9.486687 11.058736 10 C 3.851061 2.891717 5.669526 1.406735 2.467396 11 C 2.834481 3.107248 6.372498 2.392319 3.829919 12 C 3.663069 2.940682 6.368648 2.407097 1.449622 13 C 5.014812 2.369916 4.133589 2.419614 2.855133 14 C 3.920862 4.115204 6.398688 2.823937 5.019502 15 C 1.745041 4.151690 7.839017 3.014539 4.311869 16 C 5.234255 1.352246 3.588348 3.734388 3.369578 17 C 6.251325 3.613604 3.610506 2.745978 3.613026 18 C 2.534341 6.247157 9.962955 4.362996 5.656169 19 C 6.542593 2.333214 2.343799 4.864676 4.395177 20 C 7.400047 4.108181 2.353821 4.133919 4.586305 21 C 5.942893 3.577093 5.813204 4.189436 1.340483 22 C 1.715558 6.006600 10.146988 5.111232 5.867957 23 C 7.497708 3.587464 1.341106 4.989528 4.889808 24 C 3.981610 7.622086 11.115788 5.148922 6.606851 25 C 7.097831 5.188855 6.301250 4.032964 2.089257 26 C 4.705625 8.724198 12.422808 6.530658 7.789138 27 C 4.968941 8.020934 11.039584 4.835915 6.609448 28 C 6.079612 9.992388 13.521580 7.446511 8.794919 29 C 6.287201 9.382081 12.256455 6.007878 7.765199 30 C 6.759435 10.288449 13.446918 7.222881 8.784983 31 C 8.190470 11.681322 14.707504 8.451305 10.023220 32 H 2.775270 2.360178 6.080141 3.304472 4.075730 33 H 3.334503 3.904182 7.419201 2.568670 2.075251 34 H 3.346096 2.317259 6.386459 3.352839 2.059632 35 H 4.387972 4.966393 6.945100 2.534458 5.202466 36 H 4.787571 3.924808 5.467773 3.116384 5.151488 37 H 3.827528 4.629201 7.092699 3.850283 5.928582 38 H 5.212925 4.584281 6.350680 0.972467 2.488861 39 H 6.458470 4.491685 4.493316 2.328615 3.847637 40 H 6.949005 2.570441 2.608380 5.836211 5.085385 41 H 8.352866 5.191096 2.597629 4.752812 5.391919 42 H 5.822982 3.152986 5.825073 4.845595 2.128032 43 H 2.452441 6.815678 11.105716 6.150796 6.683448 44 H 8.043877 6.190908 6.756454 4.633715 3.130110 45 H 4.439284 8.714755 12.667110 7.041143 8.081614 46 H 4.898207 7.387434 10.111402 3.882233 5.891616 47 H 6.780241 10.858762 14.518127 8.493294 9.731402 48 H 7.108250 9.845568 12.366872 6.148364 8.026314 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.980012 2.254789 0.000000 9 N 7.612557 10.698000 12.767988 0.000000 10 C 3.203397 2.980923 4.424081 10.334324 0.000000 11 C 2.491434 4.471342 5.864659 10.046186 1.558374 12 C 3.551121 2.430203 3.603352 10.353328 1.548998 13 C 4.652177 3.361867 4.203313 11.780276 1.536037 14 C 3.034537 5.407035 6.926107 10.127955 2.553819 15 C 1.297429 4.929542 6.487639 8.869566 2.546990 16 C 5.509470 4.205442 4.389642 12.885843 2.574303 17 C 5.475753 3.644295 4.509893 12.167608 2.548414 18 C 1.379286 6.027070 7.802549 6.864831 4.411204 19 C 6.842347 5.099636 4.860053 14.184226 3.864217 20 C 6.815267 4.634703 4.967863 13.523840 3.842662 21 C 6.049108 2.199935 1.323611 12.300893 3.533928 22 C 2.314163 6.502326 7.985042 7.766141 4.791676 23 C 7.380641 5.253405 5.111346 14.449670 4.328429 24 C 2.458217 6.738709 8.669621 5.389338 5.515988 25 C 6.440680 1.321883 1.355364 11.802790 4.085032 26 C 3.736024 7.974307 9.821170 4.831787 6.818825 27 C 2.841344 6.461823 8.566245 4.832337 5.546890 28 C 4.873835 8.821019 10.747608 3.509329 7.912085 29 C 4.223941 7.475585 9.609721 3.509784 6.841067 30 C 5.069638 8.599591 10.652081 2.595178 7.922580 31 C 6.470778 9.730573 11.798701 1.159995 9.244064 32 H 3.327951 4.961059 5.978747 10.940140 2.140765 33 H 2.963712 2.720384 4.198922 9.368132 2.164691 34 H 3.990868 3.305023 3.917090 10.997577 2.197735 35 H 2.808400 5.334569 7.110495 9.347198 2.829943 36 H 4.068597 5.512339 6.830486 11.091661 2.771301 37 H 3.275032 6.411620 7.883658 10.194454 3.500353 38 H 3.769388 1.992607 4.082466 9.652682 1.934928 39 H 5.246954 3.539912 4.826357 11.463879 2.713421 40 H 7.577863 5.922478 5.387738 15.027254 4.725765 41 H 7.554746 5.218172 5.569299 13.929834 4.711396 42 H 6.375048 3.227743 2.152829 12.896938 3.924985 43 H 3.356721 7.350450 8.732441 7.730757 5.807832 44 H 7.161899 2.101101 2.150392 12.001459 4.923958 45 H 4.091004 8.430915 10.131220 5.633760 7.126047 46 H 2.472445 5.646735 7.817618 5.649994 4.744235 47 H 5.836496 9.802056 11.669202 3.492064 8.899969 48 H 4.856360 7.560090 9.748466 3.492508 7.154061 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900585 3.870919 2.495299 0.000000 16 C 3.166963 3.088391 1.393893 3.837943 4.492074 17 C 3.567074 3.638469 1.394848 3.628312 4.912649 18 C 3.672788 4.411609 5.890161 4.293275 2.217671 19 C 4.447784 4.387817 2.448943 4.861009 5.831817 20 C 4.744644 4.798010 2.438514 4.689435 6.168599 21 C 4.829774 2.528393 3.456412 6.032858 5.414046 22 C 3.915460 4.551106 6.182000 4.770534 2.436316 23 C 5.075507 5.073314 2.792492 5.193673 6.529371 24 C 4.941022 5.523446 7.021077 5.352738 3.585955 25 C 5.612397 3.475155 4.082753 6.531273 6.171758 26 C 6.160050 6.702960 8.326551 6.588486 4.722502 27 C 5.225901 5.710140 7.008897 5.442220 4.126464 28 C 7.353928 7.816594 9.424299 7.674061 5.972485 29 C 6.587286 6.980508 8.277379 6.710101 5.511157 30 C 7.538319 7.938226 9.403743 7.727727 6.302813 31 C 8.919025 9.261854 10.705476 9.041730 7.719918 32 H 1.093368 2.820441 2.635097 2.149376 2.110274 33 H 2.842349 1.091645 3.462450 4.184175 2.624545 34 H 2.746428 1.088995 2.863236 4.224680 3.072403 35 H 2.167554 4.191486 3.541536 1.090542 2.755608 36 H 2.171109 4.245529 2.704383 1.092563 3.447506 37 H 2.163675 4.706013 4.018086 1.092474 2.726290 38 H 3.224478 2.424252 2.713646 3.780718 3.754853 39 H 3.754682 3.880226 2.130411 3.633850 4.938885 40 H 5.160682 5.067996 3.424297 5.641560 6.474511 41 H 5.625708 5.706010 3.422494 5.392206 7.024272 42 H 4.987967 2.864161 3.752811 6.272088 5.569132 43 H 4.950313 5.421722 7.181566 5.813782 3.495954 44 H 6.467527 4.458265 4.880729 7.254571 7.021151 45 H 6.338553 6.920679 8.607350 6.861654 4.845957 46 H 4.582931 5.062948 6.147809 4.727792 3.726463 47 H 8.289246 8.742330 10.415578 8.629916 6.866057 48 H 7.054460 7.380013 8.513173 7.064680 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630567 6.796714 0.000000 19 C 1.383865 2.783045 7.992310 0.000000 20 C 2.756218 1.390718 8.135578 2.424634 0.000000 21 C 3.512279 4.146561 6.839049 4.231706 4.779654 22 C 6.655569 7.280649 1.367525 8.010992 8.550830 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900559 7.769789 1.475712 9.254077 9.142630 25 C 4.684458 4.172303 7.311641 5.295918 4.835162 26 C 9.124126 9.134323 2.510018 10.489401 10.501569 27 C 8.073743 7.529222 2.484027 9.380210 8.907346 28 C 10.313416 10.123084 3.780479 11.671382 11.503193 29 C 9.392530 8.694758 3.763652 10.680776 10.061229 30 C 10.435005 9.928201 4.269688 11.759724 11.305434 31 C 11.782739 11.147578 5.704849 13.092441 12.514347 32 H 2.751613 3.851133 4.310073 3.981721 4.821360 33 H 4.138239 4.472320 3.619733 5.461277 5.724285 34 H 2.923680 4.160081 4.698828 4.202640 5.157662 35 H 4.564362 3.834102 4.110074 5.586241 4.990224 36 H 3.375670 3.006512 5.356525 4.162640 3.855302 37 H 4.557300 4.631796 4.321666 5.525762 5.585537 38 H 3.997455 2.872340 4.913093 5.045448 4.186698 39 H 3.350802 1.082976 6.587384 3.865986 2.145375 40 H 2.151581 3.865431 8.647429 1.082440 3.409956 41 H 3.839261 2.163305 8.902044 3.399868 1.083115 42 H 3.413522 4.633209 7.090574 4.060044 5.146689 43 H 7.572858 8.317718 2.212360 8.918020 9.575062 44 H 5.568929 4.711334 8.037557 6.063924 5.265391 45 H 9.262039 9.535396 2.740324 10.627924 10.875486 46 H 7.296797 6.558425 2.673268 8.561100 7.928192 47 H 11.252773 11.158088 4.654791 12.618394 12.535914 48 H 9.717865 8.765478 4.630823 10.952263 10.099636 21 22 23 24 25 21 C 0.000000 22 C 6.887869 0.000000 23 C 4.793428 8.844292 0.000000 24 C 7.842992 2.537890 9.783416 0.000000 25 C 2.091290 7.716076 5.337624 8.015720 0.000000 26 C 8.968681 3.031559 11.090653 1.400533 9.218976 27 C 7.911871 3.763488 9.721617 1.400282 7.722786 28 C 9.999133 4.411651 12.189202 2.421700 10.037979 29 C 9.059655 4.946477 10.951967 2.422021 8.678035 30 C 10.041059 5.207924 12.127715 2.794161 9.793641 31 C 11.273054 6.619128 13.399411 4.229344 10.874221 32 H 4.832733 4.221098 4.846601 5.693980 5.970468 33 H 3.238944 3.841585 6.110544 4.617460 3.884539 34 H 2.644525 4.519283 5.146419 5.957386 4.136241 35 H 6.343440 4.880624 5.735283 4.918605 6.513565 36 H 6.019895 5.791769 4.337523 6.413355 6.495727 37 H 6.910565 4.657005 5.955662 5.393452 7.551920 38 H 3.704660 5.656266 5.087342 5.588747 3.184484 39 H 4.595860 7.261603 3.369155 7.389782 4.182851 40 H 4.722235 8.516208 2.161390 9.973713 6.026505 41 H 5.584067 9.420634 2.144255 9.811979 5.308951 42 H 1.080325 6.935630 4.875542 8.213633 3.150649 43 H 7.626890 1.079885 9.814544 2.942673 8.520663 44 H 3.135550 8.553158 5.900945 8.605779 1.080411 45 H 9.184367 2.744555 11.344307 2.162202 9.659433 46 H 7.222075 4.025521 8.807344 2.146585 6.913833 47 H 10.899279 5.074799 13.184720 3.404352 11.000530 48 H 9.327023 5.884770 11.093222 3.404991 8.707462 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803830 6.149356 8.073741 7.527824 8.391052 33 H 5.757590 4.828362 6.832237 6.066961 6.965564 34 H 7.023550 6.362645 8.230821 7.672736 8.517475 35 H 6.212403 4.762340 7.163777 5.942908 7.048852 36 H 7.669823 6.423103 8.738899 7.661787 8.736563 37 H 6.492489 5.654694 7.606942 6.901323 7.786419 38 H 6.948232 5.177881 7.789913 6.254235 7.489510 39 H 8.782821 6.971202 9.663829 8.044074 9.336600 40 H 11.151022 10.207415 12.381736 11.535239 12.558774 41 H 11.193723 9.449259 12.122589 10.524520 11.819422 42 H 9.270986 8.448521 10.383625 9.653918 10.558248 43 H 2.929454 4.299332 4.257880 5.300030 5.282872 44 H 9.812790 8.162303 10.524512 8.998448 10.153303 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279950 3.311366 0.000000 34 H 9.881779 2.593476 1.778241 0.000000 35 H 8.298199 3.058454 4.283872 4.731154 0.000000 36 H 10.024267 2.492572 4.743946 4.530551 1.775879 37 H 9.105317 2.474347 4.898131 4.856638 1.774418 38 H 8.656524 4.034875 2.572731 3.479123 3.481583 39 H 10.487007 4.307070 4.508515 4.617230 3.520231 40 H 13.918204 4.511748 6.141406 4.678045 6.461738 41 H 12.964777 5.797369 6.571424 6.157467 5.546197 42 H 11.838481 4.756464 3.632030 2.540593 6.742338 43 H 6.622783 5.156423 4.671938 5.293527 5.938727 44 H 11.138711 6.907507 4.774813 5.187907 7.120422 45 H 4.583627 6.828191 6.012225 7.076422 6.644655 46 H 4.597344 5.589877 4.283380 5.827680 3.960803 47 H 2.675813 8.947572 7.746789 9.088830 8.163842 48 H 2.675812 8.060003 6.517727 8.175798 6.188231 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980113 4.815738 0.000000 39 H 3.152683 4.691574 2.393513 0.000000 40 H 4.970424 6.179297 6.022926 4.948349 0.000000 41 H 4.520313 6.286937 4.733634 2.493934 4.298068 42 H 6.245960 7.042939 4.522042 5.253993 4.318947 43 H 6.830345 5.623614 6.644754 8.319431 9.355961 44 H 7.183452 8.308056 3.708326 4.557434 6.825436 45 H 7.949708 6.655130 7.500160 9.294534 11.201780 46 H 5.631657 5.100296 4.219320 5.944351 9.440611 47 H 9.706811 8.492881 8.836173 10.724664 13.291488 48 H 7.932225 7.349056 6.309643 8.009340 11.864009 41 42 43 44 45 41 H 0.000000 42 H 6.041826 0.000000 43 H 10.463837 7.606686 0.000000 44 H 5.539530 4.166573 9.360731 0.000000 45 H 11.637234 9.364773 2.295257 10.334976 0.000000 46 H 8.426134 7.827980 4.765976 7.323268 4.294927 47 H 13.175604 11.237167 4.714645 11.497321 2.454826 48 H 10.460089 10.014857 6.315960 8.904665 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627175 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9243121409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8821954382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000003 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3341 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2696 1919. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000003599 -0.000002291 2 9 0.000000409 -0.000002282 -0.000000442 3 9 -0.000000440 0.000001992 0.000000430 4 8 -0.000000200 0.000001775 0.000000574 5 7 0.000000239 -0.000000710 0.000003283 6 7 0.000000019 -0.000000345 -0.000001656 7 7 0.000000119 0.000000636 0.000004314 8 7 0.000000140 -0.000000627 0.000005724 9 7 -0.000000369 0.000001809 -0.000000531 10 6 -0.000000154 0.000000197 0.000000259 11 6 0.000000029 -0.000000389 -0.000001841 12 6 0.000000202 -0.000001301 0.000001505 13 6 -0.000000135 0.000000620 0.000000394 14 6 -0.000000291 0.000001196 -0.000003001 15 6 0.000000215 -0.000001165 -0.000001844 16 6 0.000000192 -0.000000612 -0.000000108 17 6 -0.000000436 0.000002435 0.000000549 18 6 0.000000279 -0.000001622 -0.000001815 19 6 -0.000000064 -0.000000213 -0.000000062 20 6 -0.000000509 0.000002924 0.000000653 21 6 0.000000423 -0.000001936 0.000004163 22 6 0.000000480 -0.000003108 -0.000002151 23 6 -0.000000126 0.000001547 0.000000504 24 6 0.000000095 -0.000000794 -0.000001558 25 6 0.000000053 0.000000445 0.000005377 26 6 0.000000174 -0.000001774 -0.000002022 27 6 -0.000000234 0.000000851 -0.000000669 28 6 0.000000188 -0.000001113 -0.000001680 29 6 -0.000000394 0.000001649 -0.000000689 30 6 -0.000000230 0.000000490 -0.000000922 31 6 0.000000027 0.000001577 -0.000000956 32 1 0.000000172 -0.000001415 -0.000002189 33 1 0.000000251 -0.000001469 0.000001567 34 1 0.000000513 -0.000002565 0.000001114 35 1 -0.000000439 0.000002175 -0.000002724 36 1 -0.000000378 0.000001746 -0.000003045 37 1 -0.000000208 0.000000699 -0.000004430 38 1 -0.000000181 0.000001781 0.000001934 39 1 -0.000000646 0.000003419 0.000000813 40 1 0.000000224 -0.000001201 -0.000000193 41 1 -0.000000713 0.000004248 0.000000960 42 1 0.000000550 -0.000002865 0.000003745 43 1 0.000000696 -0.000004387 -0.000002322 44 1 -0.000000166 0.000001649 0.000006556 45 1 0.000000488 -0.000003061 -0.000002648 46 1 -0.000000295 0.000001653 -0.000000462 47 1 0.000000295 -0.000001852 -0.000002166 48 1 -0.000000490 0.000002896 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006556 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000099 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -2.36D-11 DEPred=-1.47D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.89998465D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 -0.00000 0.00000 0.00002 0.00002 -2.84317 D6 -0.75744 0.00000 0.00000 0.00002 0.00002 -0.75742 D7 1.35575 0.00000 0.00000 0.00002 0.00002 1.35577 D8 3.03744 -0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02795 D11 1.05841 -0.00000 0.00000 -0.00001 -0.00001 1.05840 D12 3.12154 0.00000 0.00000 -0.00001 -0.00001 3.12153 D13 1.97338 -0.00000 0.00000 -0.00002 -0.00002 1.97336 D14 -2.22344 -0.00000 0.00000 -0.00003 -0.00003 -2.22347 D15 -0.16032 -0.00000 0.00000 -0.00003 -0.00003 -0.16035 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11910 0.00000 0.00000 0.00002 0.00002 0.11912 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00001 0.00001 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00001 -0.00001 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 -0.00000 0.00000 -0.00001 -0.00001 1.25050 D32 -2.98702 -0.00000 0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00001 -0.00001 1.22534 D36 1.17485 -0.00000 0.00000 -0.00001 -0.00001 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 0.00000 0.00000 -0.00001 -0.00001 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D40 -0.85400 0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00001 -0.00001 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07155 -0.00000 0.00000 -0.00002 -0.00002 -3.07157 D49 0.06359 -0.00000 0.00000 -0.00002 -0.00002 0.06357 D50 1.14877 -0.00000 0.00000 -0.00002 -0.00002 1.14875 D51 -1.99928 -0.00000 0.00000 -0.00002 -0.00002 -1.99930 D52 -0.96993 -0.00000 0.00000 -0.00002 -0.00002 -0.96995 D53 2.16521 -0.00000 0.00000 -0.00002 -0.00002 2.16519 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02058 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03103 D63 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.93000 D64 -1.22226 -0.00000 0.00000 -0.00001 -0.00001 -1.22228 D65 -2.17095 0.00000 0.00000 -0.00001 -0.00001 -2.17096 D66 0.95997 -0.00000 0.00000 -0.00001 -0.00001 0.95996 D67 -0.10475 -0.00000 0.00000 -0.00001 -0.00001 -0.10475 D68 3.02618 -0.00000 0.00000 -0.00001 -0.00001 3.02616 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92630 0.00000 0.00000 -0.00001 -0.00001 -2.92631 D90 0.21692 0.00000 0.00000 -0.00002 -0.00002 0.21691 D91 0.22996 0.00000 0.00000 -0.00002 -0.00002 0.22995 D92 -2.91000 -0.00000 0.00000 -0.00002 -0.00002 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00001 -0.00001 -3.13066 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.726367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763218 -1.701251 2.596203 2 9 0 -3.549679 -0.999997 1.766482 3 9 0 -6.991849 -0.956907 -1.399028 4 8 0 -0.814830 0.236541 -1.265598 5 7 0 -2.119258 2.019140 0.700699 6 7 0 1.555791 -1.052655 0.249859 7 7 0 -1.848968 2.725781 -0.421562 8 7 0 -3.658851 3.572140 0.623463 9 7 0 8.633217 0.990188 -1.670519 10 6 0 -1.514162 -0.222343 -0.134553 11 6 0 -0.878705 -1.580816 0.288853 12 6 0 -1.367250 0.817536 1.004070 13 6 0 -2.998764 -0.433024 -0.467691 14 6 0 -0.818954 -2.561838 -0.886511 15 6 0 0.489519 -1.408348 0.897831 16 6 0 -3.943038 -0.806186 0.487313 17 6 0 -3.470917 -0.247409 -1.767007 18 6 0 2.659051 -0.984238 1.074823 19 6 0 -5.286127 -0.988519 0.208116 20 6 0 -4.810071 -0.419725 -2.100280 21 6 0 -3.203880 2.529754 1.300501 22 6 0 2.417619 -1.300332 2.383226 23 6 0 -5.695386 -0.787377 -1.100682 24 6 0 3.954106 -0.573979 0.498417 25 6 0 -2.799317 3.644591 -0.421986 26 6 0 5.152291 -0.726585 1.207330 27 6 0 3.990554 -0.017028 -0.785821 28 6 0 6.357730 -0.323919 0.655566 29 6 0 5.190594 0.387140 -1.349159 30 6 0 6.379801 0.236063 -0.627272 31 6 0 7.626007 0.652843 -1.204349 32 1 0 -1.530179 -1.997602 1.061722 33 1 0 -0.313109 1.081641 1.107617 34 1 0 -1.735305 0.429390 1.952642 35 1 0 -0.160354 -2.178864 -1.666805 36 1 0 -1.815117 -2.714648 -1.308417 37 1 0 -0.436382 -3.527044 -0.546635 38 1 0 -1.012748 1.183340 -1.366053 39 1 0 -2.758125 0.033486 -2.532423 40 1 0 -5.983022 -1.275057 0.985233 41 1 0 -5.163973 -0.273201 -3.113404 42 1 0 -3.613253 2.120637 2.212718 43 1 0 3.102538 -1.307157 3.218087 44 1 0 -2.866926 4.390556 -1.200609 45 1 0 5.152795 -1.174196 2.194885 46 1 0 3.064276 0.097136 -1.336149 47 1 0 7.280730 -0.446869 1.210480 48 1 0 5.210259 0.820026 -2.342849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755397 4.676627 0.000000 4 O 4.599868 4.266373 6.292669 0.000000 5 N 5.073748 3.506735 6.083408 2.957283 0.000000 6 N 2.560113 5.326232 8.705753 3.094912 4.810943 7 N 5.960624 4.643423 6.400535 2.824563 1.353465 8 N 7.159263 4.714112 5.975919 4.773178 2.188177 9 N 9.348029 12.813929 15.748256 9.486703 11.058804 10 C 3.851059 2.891714 5.669527 1.406735 2.467395 11 C 2.834480 3.107224 6.372498 2.392318 3.829919 12 C 3.663068 2.940696 6.368644 2.407097 1.449622 13 C 5.014814 2.369915 4.133590 2.419616 2.855132 14 C 3.920864 4.115164 6.398680 2.823942 5.019501 15 C 1.745042 4.151678 7.839019 3.014534 4.311874 16 C 5.234253 1.352246 3.588348 3.734389 3.369596 17 C 6.251332 3.613604 3.610506 2.745982 3.613004 18 C 2.534341 6.247157 9.962959 4.362995 5.656191 19 C 6.542593 2.333214 2.343800 4.864679 4.395192 20 C 7.400055 4.108181 2.353821 4.133924 4.586286 21 C 5.942905 3.577130 5.813172 4.189422 1.340483 22 C 1.715557 6.006599 10.146994 5.111226 5.867968 23 C 7.497712 3.587463 1.341107 4.989532 4.889806 24 C 3.981610 7.622092 11.115794 5.148927 6.606886 25 C 7.097827 5.188896 6.301247 4.032949 2.089256 26 C 4.705624 8.724202 12.422813 6.530660 7.789166 27 C 4.968942 8.020947 11.039591 4.835928 6.609503 28 C 6.079612 9.992396 13.521586 7.446517 8.794959 29 C 6.287202 9.382097 12.256463 6.007894 7.765262 30 C 6.759436 10.288464 13.446926 7.222893 8.785038 31 C 8.190472 11.681339 14.707512 8.451319 10.023282 32 H 2.775270 2.360145 6.080146 3.304472 4.075729 33 H 3.334494 3.904191 7.419199 2.568671 2.075250 34 H 3.346105 2.317273 6.386451 3.352840 2.059633 35 H 4.387977 4.966358 6.945085 2.534460 5.202464 36 H 4.787571 3.924759 5.467762 3.116396 5.151485 37 H 3.827531 4.629157 7.092695 3.850285 5.928581 38 H 5.212907 4.584295 6.350700 0.972467 2.488854 39 H 6.458481 4.491685 4.493315 2.328620 3.847603 40 H 6.949002 2.570441 2.608381 5.836213 5.085408 41 H 8.352876 5.191095 2.597628 4.752817 5.391892 42 H 5.823005 3.153018 5.825023 4.845582 2.128032 43 H 2.452440 6.815680 11.105722 6.150790 6.683461 44 H 8.043869 6.190949 6.756458 4.633699 3.130110 45 H 4.439282 8.714754 12.667115 7.041141 8.081630 46 H 4.898209 7.387451 10.111410 3.882251 5.891679 47 H 6.780241 10.858769 14.518133 8.493298 9.731437 48 H 7.108252 9.845588 12.366880 6.148384 8.026387 6 7 8 9 10 6 N 0.000000 7 N 5.130280 0.000000 8 N 6.980029 2.254789 0.000000 9 N 7.612556 10.698055 12.768076 0.000000 10 C 3.203405 2.980923 4.424068 10.334347 0.000000 11 C 2.491435 4.471340 5.864651 10.046186 1.558373 12 C 3.551143 2.430201 3.603351 10.353385 1.548998 13 C 4.652182 3.361875 4.203293 11.780294 1.536038 14 C 3.034532 5.407034 6.926089 10.127937 2.553818 15 C 1.297429 4.929538 6.487643 8.869567 2.546991 16 C 5.509469 4.205469 4.389652 12.885860 2.574302 17 C 5.475761 3.644283 4.509836 12.167622 2.548416 18 C 1.379286 6.027077 7.802576 6.864832 4.411211 19 C 6.842347 5.099665 4.860057 14.184241 3.864217 20 C 6.815273 4.634698 4.967803 13.523851 3.842663 21 C 6.049130 2.199935 1.323611 12.300980 3.533917 22 C 2.314163 6.502322 7.985063 7.766144 4.791678 23 C 7.380643 5.253419 5.111315 14.449682 4.328429 24 C 2.458216 6.738728 8.669663 5.389339 5.516000 25 C 6.440688 1.321883 1.355364 11.802861 4.085024 26 C 3.736026 7.974318 9.821209 4.831788 6.818835 27 C 2.841342 6.461865 8.566306 4.832338 5.546909 28 C 4.873836 8.821042 10.747661 3.509329 7.912098 29 C 4.223939 7.475635 9.609794 3.509785 6.841089 30 C 5.069638 8.599632 10.652149 2.595178 7.922598 31 C 6.470778 9.730621 11.798780 1.159995 9.244085 32 H 3.327951 4.961058 5.978741 10.940139 2.140764 33 H 2.963740 2.720377 4.198926 9.368199 2.164691 34 H 3.990895 3.305023 3.917094 10.997638 2.197736 35 H 2.808398 5.334566 7.110476 9.347181 2.829941 36 H 4.068595 5.512343 6.830462 11.091646 2.771302 37 H 3.275020 6.411619 7.883644 10.194416 3.500352 38 H 3.769382 1.992599 4.082450 9.652702 1.934930 39 H 5.246967 3.539880 4.826282 11.463892 2.713424 40 H 7.577859 5.922515 5.387761 15.027269 4.725763 41 H 7.554755 5.218157 5.569220 13.929843 4.711397 42 H 6.375077 3.227744 2.152829 12.897033 3.924974 43 H 3.356721 7.350445 8.732467 7.730762 5.807834 44 H 7.161901 2.101101 2.150392 12.001525 4.923950 45 H 4.091007 8.430913 10.131247 5.633759 7.126052 46 H 2.472441 5.646788 7.817683 5.649996 4.744259 47 H 5.836497 9.802074 11.669252 3.492064 8.899981 48 H 4.856357 7.560155 9.748551 3.492510 7.154086 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532140 3.910894 3.075521 0.000000 15 C 1.507526 2.900593 3.870921 2.495299 0.000000 16 C 3.166951 3.088396 1.393892 3.837916 4.492069 17 C 3.567085 3.638459 1.394848 3.628327 4.912657 18 C 3.672788 4.411632 5.890167 4.293271 2.217671 19 C 4.447776 4.387821 2.448943 4.860985 5.831814 20 C 4.744652 4.798001 2.438514 4.689445 6.168606 21 C 4.829768 2.528393 3.456390 6.032844 5.414055 22 C 3.915460 4.551118 6.182003 4.770533 2.436316 23 C 5.075507 5.073311 2.792492 5.193665 6.529373 24 C 4.941022 5.523481 7.021086 5.352730 3.585954 25 C 5.612390 3.475154 4.082745 6.531261 6.171755 26 C 6.160051 6.702988 8.326559 6.588482 4.722503 27 C 5.225901 5.710190 7.008911 5.442203 4.126464 28 C 7.353929 7.816630 9.424309 7.674053 5.972486 29 C 6.587285 6.980563 8.277394 6.710081 5.511157 30 C 7.538319 7.938274 9.403757 7.727712 6.302813 31 C 8.919026 9.261907 10.705491 9.041713 7.719918 32 H 1.093368 2.820437 2.635100 2.149375 2.110274 33 H 2.842349 1.091645 3.462449 4.184180 2.624551 34 H 2.746431 1.088995 2.863232 4.224681 3.072418 35 H 2.167554 4.191490 3.541526 1.090542 2.755610 36 H 2.171109 4.245527 2.704376 1.092563 3.447505 37 H 2.163675 4.706014 4.018083 1.092474 2.726288 38 H 3.224476 2.424246 2.713659 3.780724 3.754841 39 H 3.754702 3.880212 2.130412 3.633884 4.938899 40 H 5.160667 5.068002 3.424296 5.641527 6.474504 41 H 5.625721 5.705997 3.422495 5.392226 7.024282 42 H 4.987962 2.864163 3.752782 6.272072 5.569147 43 H 4.950312 5.421734 7.181571 5.813781 3.495954 44 H 6.467519 4.458263 4.880725 7.254559 7.021144 45 H 6.338556 6.920695 8.607355 6.861657 4.845959 46 H 4.582931 5.063006 6.147824 4.727768 3.726463 47 H 8.289247 8.742362 10.415587 8.629910 6.866057 48 H 7.054458 7.380075 8.513191 7.064654 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630570 6.796722 0.000000 19 C 1.383866 2.783046 7.992313 0.000000 20 C 2.756217 1.390718 8.135585 2.424634 0.000000 21 C 3.512283 4.146511 6.839082 4.231702 4.779601 22 C 6.655572 7.280655 1.367525 8.010995 8.550836 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900565 7.769798 1.475712 9.254082 9.142637 25 C 4.684479 4.172264 7.311654 5.295938 4.835128 26 C 9.124132 9.134331 2.510018 10.489405 10.501576 27 C 8.073755 7.529233 2.484027 9.380220 8.907355 28 C 10.313424 10.123094 3.780480 11.671389 11.503202 29 C 9.392545 8.694770 3.763652 10.680789 10.061238 30 C 10.435018 9.928212 4.269689 11.759735 11.305443 31 C 11.782754 11.147590 5.704850 13.092454 12.514357 32 H 2.751601 3.851148 4.310072 3.981714 4.821373 33 H 4.138243 4.472313 3.619761 5.461280 5.724279 34 H 2.923683 4.160071 4.698859 4.202639 5.157650 35 H 4.564337 3.834109 4.110073 5.586216 4.990224 36 H 3.375636 3.006534 5.356522 4.162609 3.855317 37 H 4.557274 4.631815 4.321654 5.525739 5.585552 38 H 3.997472 2.872351 4.913083 5.045469 4.186713 39 H 3.350802 1.082976 6.587396 3.865986 2.145374 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839260 2.163305 8.902052 3.399868 1.083115 42 H 3.413514 4.633153 7.090617 4.060023 5.146626 43 H 7.572862 8.317724 2.212360 8.918024 9.575068 44 H 5.568952 4.711299 8.037563 6.063950 5.265361 45 H 9.262041 9.535404 2.740325 10.627927 10.875493 46 H 7.296811 6.558437 2.673269 8.561112 7.928201 47 H 11.252780 11.158097 4.654792 12.618400 12.535922 48 H 9.717882 8.765491 4.630822 10.952278 10.099645 21 22 23 24 25 21 C 0.000000 22 C 6.887896 0.000000 23 C 4.793396 8.844297 0.000000 24 C 7.843040 2.537891 9.783422 0.000000 25 C 2.091291 7.716081 5.337620 8.015747 0.000000 26 C 8.968725 3.031558 11.090659 1.400533 9.218998 27 C 7.911935 3.763489 9.721626 1.400282 7.722835 28 C 9.999190 4.411651 12.189209 2.421701 10.038013 29 C 9.059730 4.946479 10.951977 2.422021 8.678094 30 C 10.041130 5.207926 12.127724 2.794162 9.793693 31 C 11.273133 6.619131 13.399421 4.229345 10.874283 32 H 4.832726 4.221098 4.846605 5.693979 5.970464 33 H 3.238950 3.841595 6.110541 4.617503 3.884538 34 H 2.644528 4.519306 5.146411 5.957426 4.136242 35 H 6.343426 4.880627 5.735269 4.918600 6.513550 36 H 6.019873 5.791768 4.337512 6.413349 6.495716 37 H 6.910554 4.657001 5.955657 5.393432 7.551910 38 H 3.704647 5.656248 5.087361 5.588744 3.184470 39 H 4.595798 7.261612 3.369154 7.389794 4.182788 40 H 4.722247 8.516208 2.161390 9.973717 6.026540 41 H 5.584002 9.420642 2.144255 9.811987 5.308900 42 H 1.080325 6.935670 4.875494 8.213690 3.150650 43 H 7.626921 1.079885 9.814550 2.942674 8.520671 44 H 3.135550 8.553157 5.900946 8.605799 1.080411 45 H 9.184399 2.744552 11.344312 2.162202 9.659441 46 H 7.222143 4.025523 8.807354 2.146585 6.913889 47 H 10.899332 5.074799 13.184726 3.404353 11.000561 48 H 9.327106 5.884772 11.093233 3.404991 8.707536 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720271 2.453951 2.454140 1.435184 32 H 6.803829 6.149356 8.073740 7.527823 8.391051 33 H 5.757623 4.828426 6.832280 6.067028 6.965622 34 H 7.023585 6.362698 8.230863 7.672794 8.517528 35 H 6.212405 4.762322 7.163774 5.942889 7.048839 36 H 7.669821 6.423089 8.738892 7.661771 8.736552 37 H 6.492475 5.654661 7.606922 6.901286 7.786388 38 H 6.948225 5.177894 7.789912 6.254253 7.489521 39 H 8.782832 6.971215 9.663841 8.044086 9.336612 40 H 11.151025 10.207423 12.381741 11.535250 12.558784 41 H 11.193731 9.449266 12.122597 10.524527 11.819430 42 H 9.271043 8.448593 10.383693 9.653999 10.558328 43 H 2.929453 4.299336 4.257881 5.300034 5.282876 44 H 9.812805 8.162345 10.524540 8.998502 10.153349 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872368 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280014 3.311359 0.000000 34 H 9.881837 2.593473 1.778241 0.000000 35 H 8.298184 3.058453 4.283882 4.731158 0.000000 36 H 10.024253 2.492569 4.743949 4.530546 1.775879 37 H 9.105282 2.474347 4.898134 4.856640 1.774418 38 H 8.656539 4.034875 2.572719 3.479119 3.481587 39 H 10.487020 4.307092 4.508505 4.617218 3.520256 40 H 13.918217 4.511733 6.141410 4.678046 6.461706 41 H 12.964785 5.797387 6.571415 6.157452 5.546207 42 H 11.838570 4.756456 3.632039 2.540599 6.742323 43 H 6.622788 5.156422 4.671946 5.293550 5.938730 44 H 11.138768 6.907503 4.774810 5.187908 7.120404 45 H 4.583627 6.828191 6.012242 7.076446 6.644664 46 H 4.597344 5.589877 4.283454 5.827737 3.960776 47 H 2.675814 8.947570 7.746826 9.088869 8.163842 48 H 2.675813 8.060002 6.517803 8.175861 6.188204 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980129 4.815741 0.000000 39 H 3.152728 4.691611 2.393517 0.000000 40 H 4.970381 6.179262 6.022947 4.948349 0.000000 41 H 4.520341 6.286964 4.733647 2.493933 4.298068 42 H 6.245931 7.042927 4.522030 5.253932 4.318943 43 H 6.830344 5.623610 6.644735 8.319438 9.355964 44 H 7.183443 8.308045 3.708312 4.557370 6.825477 45 H 7.949711 6.655128 7.500145 9.294546 11.201779 46 H 5.631640 5.100256 4.219344 5.944365 9.440622 47 H 9.706806 8.492865 8.836169 10.724676 13.291492 48 H 7.932205 7.349011 6.309671 8.009352 11.864023 41 42 43 44 45 41 H 0.000000 42 H 6.041752 0.000000 43 H 10.463845 7.606732 0.000000 44 H 5.539480 4.166574 9.360732 0.000000 45 H 11.637243 9.364819 2.295251 10.334977 0.000000 46 H 8.426142 7.828052 4.765981 7.323318 4.294927 47 H 13.175613 11.237234 4.714645 11.497345 2.454825 48 H 10.460095 10.014946 6.315965 8.904735 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833777 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234717121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8813549979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000005 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2638 203. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000003237 -0.000002274 2 9 0.000000369 -0.000002285 -0.000000289 3 9 -0.000000132 0.000002006 0.000000536 4 8 -0.000000368 0.000001393 0.000000732 5 7 0.000000299 -0.000001165 0.000003260 6 7 0.000000026 -0.000000435 -0.000001588 7 7 -0.000000239 0.000000562 0.000004067 8 7 0.000000356 -0.000000953 0.000005577 9 7 -0.000000364 0.000002032 -0.000000573 10 6 0.000000147 0.000000214 -0.000000017 11 6 0.000000023 -0.000000444 -0.000001673 12 6 0.000000377 -0.000001318 0.000001621 13 6 -0.000000015 0.000000739 -0.000000038 14 6 -0.000000237 0.000001137 -0.000003183 15 6 0.000000177 -0.000001360 -0.000001905 16 6 -0.000000126 -0.000000512 0.000000035 17 6 -0.000000311 0.000002371 0.000000734 18 6 0.000000051 -0.000001441 -0.000001850 19 6 0.000000281 -0.000000144 0.000000241 20 6 -0.000000488 0.000002841 0.000000712 21 6 0.000000274 -0.000001295 0.000004179 22 6 0.000000593 -0.000003464 -0.000002129 23 6 -0.000000564 0.000001638 0.000000121 24 6 0.000000186 -0.000000751 -0.000001491 25 6 -0.000000053 0.000000870 0.000005774 26 6 0.000000406 -0.000001798 -0.000002021 27 6 -0.000000093 0.000001000 -0.000001047 28 6 0.000000122 -0.000001055 -0.000001827 29 6 -0.000000258 0.000001550 -0.000000471 30 6 -0.000000117 0.000000729 -0.000001120 31 6 -0.000000426 0.000001105 -0.000000645 32 1 0.000000227 -0.000001344 -0.000002160 33 1 0.000000356 -0.000001530 0.000001707 34 1 0.000000414 -0.000002549 0.000001038 35 1 -0.000000424 0.000002173 -0.000002741 36 1 -0.000000345 0.000001743 -0.000003050 37 1 -0.000000225 0.000000709 -0.000004448 38 1 -0.000000461 0.000001791 0.000001886 39 1 -0.000000485 0.000003384 0.000000765 40 1 0.000000145 -0.000001152 -0.000000199 41 1 -0.000000715 0.000004205 0.000000924 42 1 0.000000630 -0.000002863 0.000003727 43 1 0.000000753 -0.000004355 -0.000002318 44 1 -0.000000114 0.000001609 0.000006608 45 1 0.000000464 -0.000003107 -0.000002593 46 1 -0.000000301 0.000001642 -0.000000445 47 1 0.000000261 -0.000001828 -0.000002144 48 1 -0.000000518 0.000002944 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006608 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000094 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -1.36D-11 DEPred=-3.73D-11 R= 3.66D-01 Trust test= 3.66D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.29538562D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987536D-03 Quartic linear search produced a step of -0.38265. Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 -0.00000 0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11332 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 0.00000 -0.00000 3.12249 D5 -2.84317 0.00000 -0.00001 -0.00000 -0.00001 -2.84318 D6 -0.75742 -0.00000 -0.00001 -0.00000 -0.00001 -0.75743 D7 1.35577 -0.00000 -0.00001 -0.00000 -0.00001 1.35576 D8 3.03743 0.00000 0.00001 0.00000 0.00001 3.03744 D9 0.00983 0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00000 0.00000 -1.02795 D11 1.05840 0.00000 0.00000 -0.00000 0.00000 1.05841 D12 3.12153 -0.00000 0.00000 -0.00000 0.00000 3.12153 D13 1.97336 0.00000 0.00001 -0.00000 0.00001 1.97337 D14 -2.22347 0.00000 0.00001 -0.00000 0.00001 -2.22346 D15 -0.16035 0.00000 0.00001 -0.00000 0.00001 -0.16034 D16 -0.01600 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 -0.00001 -0.00000 -0.00001 -3.02902 D19 0.11912 -0.00000 -0.00001 0.00000 -0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00000 -0.00000 0.00000 -0.92119 D31 1.25050 0.00000 0.00000 -0.00000 0.00000 1.25050 D32 -2.98703 0.00000 0.00000 -0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 -0.00000 0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 -0.00000 0.00000 -0.82031 D35 1.22534 -0.00000 0.00000 -0.00000 0.00000 1.22535 D36 1.17484 -0.00000 0.00000 -0.00000 0.00000 1.17484 D37 -2.93666 -0.00000 0.00000 -0.00000 0.00000 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00000 0.00000 -0.89100 D39 1.23014 0.00000 0.00000 -0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 -0.00000 0.00000 -0.88804 D46 -2.97218 0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 -0.00000 0.00000 1.20380 D48 -3.07157 0.00000 0.00001 -0.00000 0.00001 -3.07156 D49 0.06357 0.00000 0.00001 -0.00000 0.00001 0.06358 D50 1.14875 0.00000 0.00001 -0.00000 0.00001 1.14876 D51 -1.99930 0.00000 0.00001 -0.00000 0.00001 -1.99929 D52 -0.96995 0.00000 0.00001 -0.00000 0.00001 -0.96994 D53 2.16519 0.00000 0.00001 -0.00000 0.00001 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 0.00000 3.10827 D59 1.02058 0.00000 0.00000 -0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 0.00000 1.05666 D62 -1.03103 0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00000 0.00000 1.93000 D64 -1.22228 0.00000 0.00000 -0.00000 0.00000 -1.22227 D65 -2.17096 -0.00000 0.00000 -0.00000 0.00000 -2.17096 D66 0.95996 0.00000 0.00000 -0.00000 0.00000 0.95996 D67 -0.10475 0.00000 0.00000 -0.00000 0.00000 -0.10475 D68 3.02616 0.00000 0.00001 -0.00000 0.00001 3.02617 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 0.00000 -0.00000 0.00410 D89 -2.92631 0.00000 0.00000 0.00001 0.00001 -2.92630 D90 0.21691 0.00000 0.00001 0.00001 0.00001 0.21692 D91 0.22995 0.00000 0.00001 0.00001 0.00001 0.22996 D92 -2.91002 0.00000 0.00001 0.00001 0.00001 -2.91001 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 0.00000 -0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13066 0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 -0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.950794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701256 2.596203 2 9 0 -3.549684 -0.999975 1.766487 3 9 0 -6.991850 -0.956902 -1.399026 4 8 0 -0.814831 0.236528 -1.265604 5 7 0 -2.119249 2.019139 0.700694 6 7 0 1.555788 -1.052661 0.249858 7 7 0 -1.848964 2.725776 -0.421570 8 7 0 -3.658832 3.572149 0.623469 9 7 0 8.633207 0.990214 -1.670511 10 6 0 -1.514161 -0.222349 -0.134556 11 6 0 -0.878707 -1.580823 0.288853 12 6 0 -1.367244 0.817532 1.004064 13 6 0 -2.998764 -0.433026 -0.467692 14 6 0 -0.818958 -2.561847 -0.886509 15 6 0 0.489517 -1.408356 0.897831 16 6 0 -3.943041 -0.806174 0.487315 17 6 0 -3.470915 -0.247424 -1.767010 18 6 0 2.659048 -0.984244 1.074822 19 6 0 -5.286130 -0.988503 0.208120 20 6 0 -4.810069 -0.419738 -2.100282 21 6 0 -3.203863 2.529761 1.300504 22 6 0 2.417618 -1.300339 2.383225 23 6 0 -5.695387 -0.787374 -1.100681 24 6 0 3.954103 -0.573980 0.498417 25 6 0 -2.799306 3.644594 -0.421987 26 6 0 5.152289 -0.726596 1.207325 27 6 0 3.990547 -0.017012 -0.785814 28 6 0 6.357727 -0.323924 0.655563 29 6 0 5.190586 0.387161 -1.349150 30 6 0 6.379795 0.236075 -0.627268 31 6 0 7.625999 0.652862 -1.204343 32 1 0 -1.530182 -1.997605 1.061723 33 1 0 -0.313101 1.081634 1.107608 34 1 0 -1.735297 0.429390 1.952638 35 1 0 -0.160356 -2.178877 -1.666803 36 1 0 -1.815121 -2.714655 -1.308416 37 1 0 -0.436389 -3.527053 -0.546631 38 1 0 -1.012753 1.183326 -1.366066 39 1 0 -2.758120 0.033460 -2.532428 40 1 0 -5.983028 -1.275030 0.985239 41 1 0 -5.163969 -0.273223 -3.113409 42 1 0 -3.613230 2.120647 2.212725 43 1 0 3.102536 -1.307163 3.218086 44 1 0 -2.866915 4.390559 -1.200609 45 1 0 5.152795 -1.174220 2.194874 46 1 0 3.064267 0.097159 -1.336139 47 1 0 7.280728 -0.446882 1.210472 48 1 0 5.210248 0.820061 -2.342835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755397 4.676627 0.000000 4 O 4.599869 4.266373 6.292666 0.000000 5 N 5.073746 3.506723 6.083411 2.957285 0.000000 6 N 2.560113 5.326235 8.705751 3.094910 4.810936 7 N 5.960626 4.643411 6.400532 2.824567 1.353465 8 N 7.159259 4.714098 5.975935 4.773186 2.188177 9 N 9.348027 12.813924 15.748250 9.486697 11.058780 10 C 3.851059 2.891715 5.669526 1.406735 2.467396 11 C 2.834480 3.107234 6.372498 2.392318 3.829919 12 C 3.663067 2.940691 6.368646 2.407098 1.449622 13 C 5.014814 2.369915 4.133590 2.419614 2.855134 14 C 3.920864 4.115179 6.398681 2.823940 5.019502 15 C 1.745041 4.151684 7.839018 3.014535 4.311872 16 C 5.234256 1.352246 3.588348 3.734388 3.369591 17 C 6.251329 3.613604 3.610506 2.745979 3.613014 18 C 2.534341 6.247160 9.962957 4.362994 5.656183 19 C 6.542595 2.333214 2.343800 4.864677 4.395188 20 C 7.400052 4.108181 2.353821 4.133921 4.586295 21 C 5.942900 3.577117 5.813186 4.189428 1.340483 22 C 1.715558 6.006602 10.146993 5.111227 5.867964 23 C 7.497712 3.587464 1.341106 4.989529 4.889809 24 C 3.981610 7.622092 11.115790 5.148924 6.606874 25 C 7.097827 5.188883 6.301254 4.032957 2.089257 26 C 4.705625 8.724204 12.422810 6.530659 7.789159 27 C 4.968941 8.020944 11.039586 4.835921 6.609480 28 C 6.079612 9.992396 13.521583 7.446514 8.794948 29 C 6.287201 9.382092 12.256457 6.007887 7.765237 30 C 6.759435 10.288461 13.446921 7.222888 8.785018 31 C 8.190470 11.681335 14.707507 8.451313 10.023260 32 H 2.775271 2.360158 6.080145 3.304471 4.075730 33 H 3.334494 3.904188 7.419200 2.568672 2.075251 34 H 3.346102 2.317268 6.386454 3.352840 2.059632 35 H 4.387975 4.966370 6.945087 2.534459 5.202465 36 H 4.787572 3.924776 5.467763 3.116392 5.151487 37 H 3.827531 4.629173 7.092695 3.850284 5.928582 38 H 5.212913 4.584289 6.350690 0.972467 2.488858 39 H 6.458475 4.491685 4.493316 2.328616 3.847617 40 H 6.949006 2.570441 2.608380 5.836211 5.085401 41 H 8.352872 5.191095 2.597628 4.752813 5.391904 42 H 5.822996 3.153006 5.825043 4.845587 2.128032 43 H 2.452441 6.815683 11.105721 6.150791 6.683456 44 H 8.043870 6.190936 6.756463 4.633708 3.130111 45 H 4.439283 8.714758 12.667112 7.041141 8.081629 46 H 4.898208 7.387445 10.111404 3.882242 5.891650 47 H 6.780241 10.858770 14.518130 8.493296 9.731429 48 H 7.108251 9.845581 12.366874 6.148375 8.026356 6 7 8 9 10 6 N 0.000000 7 N 5.130277 0.000000 8 N 6.980023 2.254789 0.000000 9 N 7.612557 10.698035 12.768044 0.000000 10 C 3.203401 2.980925 4.424074 10.334338 0.000000 11 C 2.491434 4.471342 5.864655 10.046186 1.558373 12 C 3.551136 2.430202 3.603352 10.353366 1.548998 13 C 4.652179 3.361875 4.203303 11.780286 1.536037 14 C 3.034533 5.407036 6.926097 10.127943 2.553819 15 C 1.297429 4.929540 6.487642 8.869567 2.546990 16 C 5.509470 4.205461 4.389650 12.885854 2.574302 17 C 5.475756 3.644290 4.509860 12.167614 2.548415 18 C 1.379286 6.027074 7.802567 6.864831 4.411208 19 C 6.842347 5.099656 4.860058 14.184235 3.864217 20 C 6.815269 4.634703 4.967829 13.523843 3.842662 21 C 6.049123 2.199935 1.323611 12.300950 3.533922 22 C 2.314163 6.502323 7.985056 7.766142 4.791677 23 C 7.380642 5.253417 5.111330 14.449676 4.328429 24 C 2.458217 6.738720 8.669648 5.389339 5.515995 25 C 6.440685 1.321883 1.355364 11.802834 4.085029 26 C 3.736025 7.974316 9.821199 4.831787 6.818832 27 C 2.841344 6.461846 8.566280 4.832338 5.546901 28 C 4.873835 8.821036 10.747645 3.509329 7.912094 29 C 4.223940 7.475613 9.609764 3.509784 6.841080 30 C 5.069638 8.599616 10.652125 2.595178 7.922591 31 C 6.470778 9.730603 11.798752 1.159995 9.244077 32 H 3.327951 4.961060 5.978744 10.940139 2.140764 33 H 2.963730 2.720380 4.198925 9.368177 2.164692 34 H 3.990887 3.305023 3.917092 10.997619 2.197736 35 H 2.808399 5.334569 7.110484 9.347187 2.829942 36 H 4.068595 5.512344 6.830473 11.091651 2.771302 37 H 3.275024 6.411621 7.883650 10.194429 3.500352 38 H 3.769384 1.992605 4.082457 9.652695 1.934929 39 H 5.246959 3.539895 4.826312 11.463883 2.713423 40 H 7.577861 5.922503 5.387756 15.027264 4.725764 41 H 7.554749 5.218166 5.569254 13.929835 4.711396 42 H 6.375067 3.227743 2.152829 12.897001 3.924978 43 H 3.356721 7.350446 8.732458 7.730759 5.807833 44 H 7.161900 2.101101 2.150392 12.001499 4.923955 45 H 4.091005 8.430918 10.131243 5.633759 7.126051 46 H 2.472444 5.646761 7.817652 5.649995 4.744248 47 H 5.836496 9.802071 11.669240 3.492063 8.899977 48 H 4.856359 7.560125 9.748514 3.492509 7.154076 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910893 3.075522 0.000000 15 C 1.507526 2.900590 3.870920 2.495299 0.000000 16 C 3.166955 3.088395 1.393893 3.837925 4.492072 17 C 3.567081 3.638463 1.394848 3.628320 4.912653 18 C 3.672788 4.411625 5.890164 4.293272 2.217671 19 C 4.447779 4.387820 2.448943 4.860992 5.831816 20 C 4.744649 4.798005 2.438514 4.689439 6.168602 21 C 4.829771 2.528393 3.456399 6.032849 5.414052 22 C 3.915460 4.551114 6.182002 4.770533 2.436316 23 C 5.075506 5.073313 2.792492 5.193667 6.529372 24 C 4.941022 5.523469 7.021082 5.352732 3.585955 25 C 5.612395 3.475155 4.082752 6.531268 6.171756 26 C 6.160050 6.702981 8.326556 6.588481 4.722502 27 C 5.225902 5.710171 7.008904 5.442211 4.126465 28 C 7.353928 7.816620 9.424305 7.674053 5.972485 29 C 6.587286 6.980542 8.277387 6.710090 5.511158 30 C 7.538319 7.938258 9.403751 7.727717 6.302813 31 C 8.919026 9.261889 10.705485 9.041719 7.719918 32 H 1.093368 2.820438 2.635099 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184178 2.624548 34 H 2.746430 1.088995 2.863233 4.224681 3.072414 35 H 2.167554 4.191489 3.541528 1.090542 2.755610 36 H 2.171109 4.245528 2.704378 1.092563 3.447505 37 H 2.163675 4.706014 4.018084 1.092474 2.726288 38 H 3.224476 2.424250 2.713653 3.780721 3.754845 39 H 3.754694 3.880217 2.130412 3.633870 4.938892 40 H 5.160673 5.068001 3.424296 5.641538 6.474507 41 H 5.625716 5.706002 3.422494 5.392217 7.024277 42 H 4.987963 2.864162 3.752792 6.272077 5.569142 43 H 4.950313 5.421730 7.181570 5.813781 3.495954 44 H 6.467524 4.458264 4.880730 7.254566 7.021147 45 H 6.338553 6.920694 8.607354 6.861652 4.845957 46 H 4.582933 5.062981 6.147816 4.727782 3.726464 47 H 8.289246 8.742355 10.415584 8.629909 6.866056 48 H 7.054460 7.380050 8.513182 7.064667 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630570 6.796717 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512282 4.146531 6.839071 4.231705 4.779623 22 C 6.655573 7.280652 1.367525 8.010996 8.550833 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900564 7.769793 1.475712 9.254081 9.142632 25 C 4.684474 4.172283 7.311649 5.295934 4.835146 26 C 9.124131 9.134326 2.510018 10.489404 10.501571 27 C 8.073751 7.529226 2.484027 9.380215 8.907348 28 C 10.313423 10.123088 3.780479 11.671387 11.503196 29 C 9.392539 8.694763 3.763652 10.680783 10.061232 30 C 10.435014 9.928205 4.269689 11.759731 11.305437 31 C 11.782749 11.147583 5.704849 13.092449 12.514350 32 H 2.751606 3.851143 4.310072 3.981717 4.821369 33 H 4.138242 4.472316 3.619751 5.461279 5.724282 34 H 2.923682 4.160075 4.698850 4.202639 5.157654 35 H 4.564345 3.834104 4.110073 5.586223 4.990221 36 H 3.375647 3.006525 5.356523 4.162618 3.855310 37 H 4.557283 4.631807 4.321658 5.525746 5.585545 38 H 3.997464 2.872344 4.913086 5.045459 4.186705 39 H 3.350802 1.082976 6.587389 3.865986 2.145374 40 H 2.151581 3.865431 8.647431 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413517 4.633174 7.090603 4.060031 5.146650 43 H 7.572863 8.317721 2.212360 8.918025 9.575066 44 H 5.568947 4.711317 8.037560 6.063945 5.265379 45 H 9.262043 9.535399 2.740324 10.627927 10.875489 46 H 7.296805 6.558429 2.673269 8.561106 7.928195 47 H 11.252779 11.158092 4.654791 12.618399 12.535917 48 H 9.717875 8.765483 4.630823 10.952271 10.099638 21 22 23 24 25 21 C 0.000000 22 C 6.887887 0.000000 23 C 4.793409 8.844296 0.000000 24 C 7.843024 2.537890 9.783419 0.000000 25 C 2.091290 7.716079 5.337626 8.015737 0.000000 26 C 8.968713 3.031559 11.090656 1.400533 9.218992 27 C 7.911909 3.763488 9.721621 1.400282 7.722812 28 C 9.999173 4.411651 12.189205 2.421700 10.038003 29 C 9.059701 4.946477 10.951971 2.422021 8.678068 30 C 10.041105 5.207925 12.127719 2.794161 9.793673 31 C 11.273106 6.619130 13.399416 4.229344 10.874260 32 H 4.832729 4.221098 4.846605 5.693979 5.970467 33 H 3.238948 3.841591 6.110543 4.617488 3.884539 34 H 2.644527 4.519300 5.146414 5.957414 4.136242 35 H 6.343431 4.880626 5.735271 4.918602 6.513558 36 H 6.019881 5.791768 4.337514 6.413351 6.495724 37 H 6.910558 4.657002 5.955658 5.393439 7.551916 38 H 3.704652 5.656255 5.087352 5.588745 3.184477 39 H 4.595822 7.261606 3.369154 7.389786 4.182816 40 H 4.722244 8.516211 2.161390 9.973717 6.026530 41 H 5.584028 9.420638 2.144255 9.811981 5.308924 42 H 1.080325 6.935657 4.875513 8.213671 3.150650 43 H 7.626911 1.079885 9.814549 2.942673 8.520667 44 H 3.135550 8.553156 5.900952 8.605790 1.080411 45 H 9.184394 2.744554 11.344310 2.162202 9.659442 46 H 7.222112 4.025521 8.807348 2.146585 6.913860 47 H 10.899319 5.074799 13.184723 3.404352 11.000554 48 H 9.327072 5.884771 11.093226 3.404991 8.707503 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149357 8.073740 7.527825 8.391052 33 H 5.757614 4.828401 6.832268 6.067003 6.965603 34 H 7.023577 6.362679 8.230852 7.672773 8.517512 35 H 6.212402 4.762331 7.163773 5.942898 7.048844 36 H 7.669819 6.423096 8.738893 7.661779 8.736556 37 H 6.492476 5.654676 7.606926 6.901301 7.786398 38 H 6.948229 5.177887 7.789914 6.254245 7.489517 39 H 8.782825 6.971206 9.663833 8.044077 9.336604 40 H 11.151026 10.207420 12.381741 11.535246 12.558781 41 H 11.193725 9.449260 12.122590 10.524520 11.819423 42 H 9.271027 8.448565 10.383673 9.653968 10.558301 43 H 2.929454 4.299333 4.257881 5.300031 5.282873 44 H 9.812801 8.162324 10.524531 8.998477 10.153330 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279992 3.311360 0.000000 34 H 9.881819 2.593473 1.778241 0.000000 35 H 8.298189 3.058453 4.283879 4.731157 0.000000 36 H 10.024258 2.492570 4.743948 4.530547 1.775879 37 H 9.105294 2.474348 4.898133 4.856639 1.774418 38 H 8.656534 4.034875 2.572726 3.479121 3.481585 39 H 10.487011 4.307084 4.508509 4.617222 3.520244 40 H 13.918213 4.511740 6.141409 4.678047 6.461716 41 H 12.964778 5.797381 6.571419 6.157458 5.546199 42 H 11.838540 4.756458 3.632036 2.540596 6.742328 43 H 6.622785 5.156422 4.671942 5.293544 5.938728 44 H 11.138745 6.907506 4.774811 5.187908 7.120413 45 H 4.583627 6.828190 6.012241 7.076444 6.644656 46 H 4.597344 5.589878 4.283422 5.827714 3.960792 47 H 2.675814 8.947570 7.746817 9.088860 8.163838 48 H 2.675813 8.060004 6.517773 8.175837 6.188218 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980123 4.815739 0.000000 39 H 3.152711 4.691596 2.393512 0.000000 40 H 4.970394 6.179274 6.022938 4.948349 0.000000 41 H 4.520329 6.286952 4.733639 2.493933 4.298068 42 H 6.245941 7.042931 4.522034 5.253955 4.318945 43 H 6.830344 5.623611 6.644742 8.319434 9.355967 44 H 7.183451 8.308052 3.708320 4.557400 6.825466 45 H 7.949706 6.655122 7.500153 9.294538 11.201782 46 H 5.631651 5.100277 4.219331 5.944355 9.440617 47 H 9.706805 8.492866 8.836173 10.724668 13.291493 48 H 7.932216 7.349032 6.309658 8.009343 11.864017 41 42 43 44 45 41 H 0.000000 42 H 6.041780 0.000000 43 H 10.463841 7.606718 0.000000 44 H 5.539506 4.166573 9.360730 0.000000 45 H 11.637237 9.364810 2.295255 10.334980 0.000000 46 H 8.426135 7.828021 4.765978 7.323291 4.294927 47 H 13.175606 11.237217 4.714646 11.497339 2.454825 48 H 10.460088 10.014910 6.315962 8.904702 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9236664446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815497392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3234 564. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2866 1258. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000581 -0.000003551 -0.000002299 2 9 0.000000387 -0.000002287 -0.000000400 3 9 -0.000000335 0.000002015 0.000000471 4 8 -0.000000233 0.000001769 0.000000682 5 7 0.000000155 -0.000000962 0.000002965 6 7 0.000000074 -0.000000455 -0.000001646 7 7 0.000000099 0.000000640 0.000004378 8 7 0.000000113 -0.000000727 0.000005709 9 7 -0.000000292 0.000001926 -0.000000600 10 6 -0.000000099 0.000000214 0.000000226 11 6 0.000000020 -0.000000404 -0.000001797 12 6 0.000000260 -0.000001220 0.000001521 13 6 -0.000000147 0.000000690 0.000000235 14 6 -0.000000261 0.000001136 -0.000003092 15 6 0.000000184 -0.000001158 -0.000001826 16 6 0.000000062 -0.000000552 -0.000000038 17 6 -0.000000391 0.000002411 0.000000617 18 6 0.000000180 -0.000001572 -0.000001802 19 6 0.000000084 -0.000000187 0.000000024 20 6 -0.000000525 0.000002880 0.000000687 21 6 0.000000541 -0.000001736 0.000004320 22 6 0.000000509 -0.000003176 -0.000002114 23 6 -0.000000251 0.000001563 0.000000390 24 6 0.000000124 -0.000000795 -0.000001534 25 6 0.000000091 0.000000433 0.000005427 26 6 0.000000303 -0.000001754 -0.000002011 27 6 -0.000000169 0.000000907 -0.000000873 28 6 0.000000136 -0.000001006 -0.000001856 29 6 -0.000000179 0.000001545 -0.000000513 30 6 -0.000000037 0.000000660 -0.000001119 31 6 -0.000000489 0.000001270 -0.000000649 32 1 0.000000197 -0.000001402 -0.000002166 33 1 0.000000275 -0.000001479 0.000001628 34 1 0.000000472 -0.000002595 0.000001056 35 1 -0.000000433 0.000002173 -0.000002714 36 1 -0.000000358 0.000001744 -0.000003044 37 1 -0.000000216 0.000000703 -0.000004443 38 1 -0.000000265 0.000001811 0.000001895 39 1 -0.000000611 0.000003411 0.000000794 40 1 0.000000200 -0.000001192 -0.000000204 41 1 -0.000000722 0.000004251 0.000000945 42 1 0.000000519 -0.000002868 0.000003745 43 1 0.000000708 -0.000004356 -0.000002336 44 1 -0.000000164 0.000001662 0.000006564 45 1 0.000000468 -0.000003047 -0.000002596 46 1 -0.000000309 0.000001608 -0.000000471 47 1 0.000000259 -0.000001809 -0.000002130 48 1 -0.000000518 0.000002869 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000072 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 1.55D-11 DEPred=-1.95D-11 R=-7.93D-01 Trust test=-7.93D-01 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.34768692D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987531D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 -0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 0.00002 0.00002 -2.84316 D6 -0.75743 0.00000 0.00000 0.00002 0.00002 -0.75741 D7 1.35576 -0.00000 0.00000 0.00001 0.00001 1.35577 D8 3.03744 -0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 -0.00000 0.00000 -0.00001 -0.00001 -1.02796 D11 1.05841 -0.00000 0.00000 -0.00001 -0.00001 1.05840 D12 3.12153 0.00000 0.00000 -0.00001 -0.00001 3.12153 D13 1.97337 -0.00000 0.00000 -0.00001 -0.00001 1.97335 D14 -2.22346 -0.00000 0.00000 -0.00001 -0.00001 -2.22347 D15 -0.16034 0.00000 0.00000 -0.00001 -0.00001 -0.16035 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13214 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11911 -0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00001 -0.00001 -3.12642 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13411 0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00001 -0.00001 -0.92120 D31 1.25050 -0.00000 0.00000 -0.00001 -0.00001 1.25049 D32 -2.98703 -0.00000 0.00000 -0.00001 -0.00001 -2.98704 D33 -2.99200 -0.00000 0.00000 -0.00001 -0.00001 -2.99201 D34 -0.82031 -0.00000 0.00000 -0.00001 -0.00001 -0.82032 D35 1.22535 -0.00000 0.00000 -0.00001 -0.00001 1.22534 D36 1.17484 0.00000 0.00000 -0.00001 -0.00001 1.17483 D37 -2.93666 0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 0.00000 0.00000 -0.00001 -0.00001 -0.89101 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85401 D41 -2.96120 -0.00000 0.00000 -0.00001 -0.00001 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99825 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20079 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90641 D45 -0.88804 0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97219 D47 1.20380 -0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 -0.00000 0.00000 -0.00001 -0.00001 -3.07157 D49 0.06358 -0.00000 0.00000 -0.00002 -0.00002 0.06356 D50 1.14876 -0.00000 0.00000 -0.00001 -0.00001 1.14874 D51 -1.99929 -0.00000 0.00000 -0.00002 -0.00002 -1.99931 D52 -0.96994 -0.00000 0.00000 -0.00002 -0.00002 -0.96996 D53 2.16520 -0.00000 0.00000 -0.00002 -0.00002 2.16518 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02058 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00002 -0.00002 1.92998 D64 -1.22227 -0.00000 0.00000 -0.00002 -0.00002 -1.22229 D65 -2.17096 -0.00000 0.00000 -0.00002 -0.00002 -2.17097 D66 0.95996 -0.00000 0.00000 -0.00002 -0.00002 0.95994 D67 -0.10475 -0.00000 0.00000 -0.00002 -0.00002 -0.10477 D68 3.02617 -0.00000 0.00000 -0.00002 -0.00002 3.02614 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00001 -0.00001 -3.12335 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13046 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92630 -0.00000 0.00000 -0.00007 -0.00007 -2.92637 D90 0.21692 -0.00000 0.00000 -0.00007 -0.00007 0.21685 D91 0.22996 -0.00000 0.00000 -0.00008 -0.00008 0.22988 D92 -2.91001 -0.00000 0.00000 -0.00008 -0.00008 -2.91009 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D102 0.02402 -0.00000 0.00000 -0.00001 -0.00001 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00001 -0.00001 -3.11920 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00620 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.449269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763220 -1.701230 2.596205 2 9 0 -3.549684 -1.000039 1.766468 3 9 0 -6.991843 -0.956896 -1.399053 4 8 0 -0.814829 0.236564 -1.265581 5 7 0 -2.119278 2.019135 0.700725 6 7 0 1.555797 -1.052654 0.249857 7 7 0 -1.848978 2.725790 -0.421525 8 7 0 -3.658882 3.572123 0.623485 9 7 0 8.633227 0.990144 -1.670547 10 6 0 -1.514163 -0.222337 -0.134544 11 6 0 -0.878700 -1.580811 0.288852 12 6 0 -1.367266 0.817531 1.004090 13 6 0 -2.998763 -0.433020 -0.467693 14 6 0 -0.818945 -2.561822 -0.886521 15 6 0 0.489524 -1.408341 0.897830 16 6 0 -3.943039 -0.806204 0.487301 17 6 0 -3.470912 -0.247380 -1.767005 18 6 0 2.659056 -0.984230 1.074823 19 6 0 -5.286127 -0.988536 0.208096 20 6 0 -4.810064 -0.419693 -2.100287 21 6 0 -3.203911 2.529734 1.300519 22 6 0 2.417622 -1.300314 2.383228 23 6 0 -5.695381 -0.787369 -1.100699 24 6 0 3.954113 -0.573981 0.498412 25 6 0 -2.799334 3.644593 -0.421951 26 6 0 5.152289 -0.726516 1.207355 27 6 0 3.990572 -0.017109 -0.785860 28 6 0 6.357730 -0.323862 0.655585 29 6 0 5.190614 0.387046 -1.349203 30 6 0 6.379811 0.236039 -0.627288 31 6 0 7.626018 0.652807 -1.204371 32 1 0 -1.530171 -1.997606 1.061717 33 1 0 -0.313127 1.081641 1.107651 34 1 0 -1.735328 0.429374 1.952655 35 1 0 -0.160347 -2.178839 -1.666813 36 1 0 -1.815107 -2.714634 -1.308428 37 1 0 -0.436368 -3.527029 -0.546654 38 1 0 -1.012747 1.183364 -1.366024 39 1 0 -2.758118 0.033534 -2.532413 40 1 0 -5.983023 -1.275093 0.985205 41 1 0 -5.163964 -0.273148 -3.113409 42 1 0 -3.613293 2.120604 2.212726 43 1 0 3.102538 -1.307137 3.218090 44 1 0 -2.866938 4.390566 -1.200566 45 1 0 5.152786 -1.174060 2.194940 46 1 0 3.064301 0.097001 -1.336212 47 1 0 7.280722 -0.446757 1.210523 48 1 0 5.210286 0.819870 -2.342921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755405 4.676627 0.000000 4 O 4.599855 4.266374 6.292667 0.000000 5 N 5.073732 3.506748 6.083396 2.957280 0.000000 6 N 2.560112 5.326239 8.705758 3.094915 4.810961 7 N 5.960602 4.643438 6.400530 2.824560 1.353465 8 N 7.159250 4.714127 5.975893 4.773171 2.188177 9 N 9.348031 12.813947 15.748253 9.486709 11.058848 10 C 3.851050 2.891715 5.669526 1.406735 2.467394 11 C 2.834481 3.107218 6.372504 2.392319 3.829919 12 C 3.663053 2.940702 6.368638 2.407097 1.449622 13 C 5.014812 2.369916 4.133590 2.419615 2.855128 14 C 3.920873 4.115150 6.398683 2.823945 5.019500 15 C 1.745041 4.151679 7.839025 3.014530 4.311877 16 C 5.234254 1.352245 3.588348 3.734389 3.369598 17 C 6.251332 3.613604 3.610506 2.745980 3.612989 18 C 2.534342 6.247166 9.962964 4.362992 5.656203 19 C 6.542598 2.333214 2.343800 4.864679 4.395190 20 C 7.400058 4.108181 2.353821 4.133922 4.586270 21 C 5.942894 3.577145 5.813149 4.189417 1.340483 22 C 1.715558 6.006605 10.147000 5.111216 5.867965 23 C 7.497717 3.587463 1.341107 4.989530 4.889796 24 C 3.981611 7.622104 11.115797 5.148928 6.606910 25 C 7.097808 5.188912 6.301235 4.032944 2.089256 26 C 4.705624 8.724206 12.422817 6.530653 7.789157 27 C 4.968946 8.020972 11.039594 4.835944 6.609575 28 C 6.079612 9.992403 13.521588 7.446513 8.794961 29 C 6.287206 9.382123 12.256464 6.007909 7.765335 30 C 6.759439 10.288481 13.446927 7.222899 8.785077 31 C 8.190474 11.681357 14.707511 8.451325 10.023324 32 H 2.775271 2.360138 6.080158 3.304473 4.075729 33 H 3.334470 3.904195 7.419194 2.568674 2.075250 34 H 3.346098 2.317277 6.386441 3.352840 2.059632 35 H 4.387984 4.966346 6.945083 2.534463 5.202463 36 H 4.787579 3.924739 5.467764 3.116401 5.151483 37 H 3.827547 4.629142 7.092702 3.850288 5.928581 38 H 5.212888 4.584300 6.350700 0.972467 2.488849 39 H 6.458479 4.491685 4.493315 2.328617 3.847584 40 H 6.949008 2.570440 2.608381 5.836212 5.085409 41 H 8.352880 5.191095 2.597628 4.752815 5.391872 42 H 5.823001 3.153031 5.824993 4.845578 2.128033 43 H 2.452440 6.815686 11.105728 6.150779 6.683455 44 H 8.043848 6.190966 6.756448 4.633694 3.130110 45 H 4.439281 8.714750 12.667121 7.041129 8.081590 46 H 4.898215 7.387484 10.111413 3.882282 5.891791 47 H 6.780239 10.858771 14.518135 8.493289 9.731419 48 H 7.108256 9.845620 12.366880 6.148407 8.026489 6 7 8 9 10 6 N 0.000000 7 N 5.130291 0.000000 8 N 6.980045 2.254790 0.000000 9 N 7.612555 10.698092 12.768130 0.000000 10 C 3.203412 2.980924 4.424065 10.334358 0.000000 11 C 2.491434 4.471340 5.864649 10.046184 1.558374 12 C 3.551163 2.430201 3.603351 10.353422 1.548997 13 C 4.652187 3.361877 4.203284 11.780299 1.536038 14 C 3.034525 5.407035 6.926084 10.127918 2.553819 15 C 1.297429 4.929536 6.487646 8.869566 2.546991 16 C 5.509475 4.205477 4.389651 12.885870 2.574301 17 C 5.475765 3.644273 4.509809 12.167619 2.548416 18 C 1.379286 6.027079 7.802589 6.864833 4.411214 19 C 6.842352 5.099669 4.860049 14.184248 3.864217 20 C 6.815277 4.634688 4.967771 13.523845 3.842662 21 C 6.049150 2.199936 1.323611 12.301033 3.533914 22 C 2.314162 6.502309 7.985063 7.766147 4.791674 23 C 7.380648 5.253415 5.111292 14.449681 4.328429 24 C 2.458216 6.738742 8.669689 5.389340 5.516007 25 C 6.440700 1.321883 1.355364 11.802904 4.085023 26 C 3.736031 7.974297 9.821198 4.831788 6.818833 27 C 2.841336 6.461933 8.566386 4.832337 5.546931 28 C 4.873839 8.821032 10.747662 3.509330 7.912099 29 C 4.223934 7.475705 9.609879 3.509783 6.841110 30 C 5.069638 8.599662 10.652195 2.595178 7.922610 31 C 6.470777 9.730656 11.798831 1.159995 9.244097 32 H 3.327949 4.961059 5.978740 10.940136 2.140765 33 H 2.963765 2.720375 4.198927 9.368245 2.164693 34 H 3.990919 3.305022 3.917093 10.997682 2.197735 35 H 2.808392 5.334567 7.110469 9.347161 2.829941 36 H 4.068590 5.512345 6.830454 11.091627 2.771302 37 H 3.275009 6.411620 7.883640 10.194388 3.500353 38 H 3.769386 1.992596 4.082443 9.652714 1.934931 39 H 5.246970 3.539862 4.826249 11.463885 2.713424 40 H 7.577864 5.922523 5.387761 15.027278 4.725763 41 H 7.554758 5.218141 5.569179 13.929833 4.711397 42 H 6.375101 3.227744 2.152828 12.897093 3.924970 43 H 3.356721 7.350429 8.732465 7.730770 5.807829 44 H 7.161910 2.101101 2.150392 12.001565 4.923949 45 H 4.091017 8.430862 10.131200 5.633759 7.126043 46 H 2.472429 5.646901 7.817804 5.649993 4.744293 47 H 5.836502 9.802044 11.669230 3.492066 8.899976 48 H 4.856350 7.560258 9.748671 3.492508 7.154114 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526747 2.528202 0.000000 14 C 1.532141 3.910895 3.075520 0.000000 15 C 1.507526 2.900597 3.870923 2.495299 0.000000 16 C 3.166950 3.088396 1.393893 3.837909 4.492072 17 C 3.567093 3.638452 1.394848 3.628336 4.912660 18 C 3.672789 4.411646 5.890170 4.293269 2.217672 19 C 4.447777 4.387819 2.448943 4.860980 5.831818 20 C 4.744660 4.797993 2.438514 4.689453 6.168610 21 C 4.829768 2.528393 3.456381 6.032840 5.414060 22 C 3.915460 4.551117 6.182004 4.770537 2.436317 23 C 5.075511 5.073305 2.792491 5.193667 6.529377 24 C 4.941022 5.523504 7.021090 5.352722 3.585955 25 C 5.612390 3.475153 4.082743 6.531260 6.171754 26 C 6.160057 6.702985 8.326559 6.588498 4.722507 27 C 5.225894 5.710252 7.008924 5.442164 4.126460 28 C 7.353932 7.816636 9.424310 7.674061 5.972489 29 C 6.587279 6.980623 8.277406 6.710044 5.511154 30 C 7.538318 7.938309 9.403764 7.727698 6.302814 31 C 8.919024 9.261943 10.705498 9.041696 7.719918 32 H 1.093368 2.820435 2.635106 2.149375 2.110274 33 H 2.842350 1.091645 3.462448 4.184184 2.624554 34 H 2.746433 1.088995 2.863227 4.224681 3.072428 35 H 2.167554 4.191493 3.541522 1.090542 2.755611 36 H 2.171109 4.245526 2.704374 1.092563 3.447506 37 H 2.163676 4.706016 4.018083 1.092474 2.726289 38 H 3.224476 2.424244 2.713661 3.780728 3.754835 39 H 3.754711 3.880203 2.130412 3.633899 4.938901 40 H 5.160667 5.068002 3.424296 5.641518 6.474507 41 H 5.625730 5.705988 3.422494 5.392239 7.024288 42 H 4.987962 2.864164 3.752770 6.272067 5.569157 43 H 4.950312 5.421730 7.181570 5.813786 3.495954 44 H 6.467519 4.458262 4.880724 7.254557 7.021141 45 H 6.338568 6.920668 8.607352 6.861695 4.845968 46 H 4.582918 5.063098 6.147844 4.727702 3.726456 47 H 8.289253 8.742353 10.415585 8.629931 6.866061 48 H 7.054448 7.380155 8.513207 7.064599 6.144346 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630576 6.796723 0.000000 19 C 1.383866 2.783046 7.992319 0.000000 20 C 2.756217 1.390718 8.135587 2.424634 0.000000 21 C 3.512281 4.146487 6.839099 4.231694 4.779574 22 C 6.655575 7.280655 1.367525 8.011001 8.550838 23 C 2.364911 2.384075 8.635292 1.385967 1.384972 24 C 7.900573 7.769799 1.475712 9.254089 9.142638 25 C 4.684485 4.172247 7.311659 5.295940 4.835108 26 C 9.124134 9.134330 2.510018 10.489409 10.501577 27 C 8.073771 7.529237 2.484028 9.380232 8.907355 28 C 10.313428 10.123092 3.780480 11.671393 11.503201 29 C 9.392561 8.694773 3.763653 10.680800 10.061238 30 C 10.435028 9.928212 4.269690 11.759743 11.305442 31 C 11.782765 11.147589 5.704851 13.092461 12.514354 32 H 2.751604 3.851161 4.310072 3.981720 4.821387 33 H 4.138243 4.472309 3.619776 5.461278 5.724273 34 H 2.923679 4.160062 4.698881 4.202632 5.157640 35 H 4.564328 3.834112 4.110071 5.586208 4.990227 36 H 3.375624 3.006547 5.356521 4.162600 3.855329 37 H 4.557268 4.631826 4.321650 5.525736 5.585564 38 H 3.997475 2.872349 4.913078 5.045471 4.186711 39 H 3.350802 1.082976 6.587395 3.865986 2.145374 40 H 2.151581 3.865431 8.647437 1.082440 3.409956 41 H 3.839260 2.163305 8.902054 3.399868 1.083115 42 H 3.413507 4.633128 7.090641 4.060008 5.146595 43 H 7.572866 8.317723 2.212361 8.918030 9.575070 44 H 5.568960 4.711283 8.037564 6.063955 5.265343 45 H 9.262040 9.535404 2.740326 10.627929 10.875496 46 H 7.296834 6.558444 2.673270 8.561128 7.928203 47 H 11.252780 11.158094 4.654792 12.618402 12.535920 48 H 9.717902 8.765495 4.630823 10.952292 10.099643 21 22 23 24 25 21 C 0.000000 22 C 6.887899 0.000000 23 C 4.793375 8.844302 0.000000 24 C 7.843069 2.537892 9.783426 0.000000 25 C 2.091290 7.716071 5.337610 8.015764 0.000000 26 C 8.968719 3.031555 11.090661 1.400534 9.218977 27 C 7.912014 3.763496 9.721630 1.400282 7.722908 28 C 9.999196 4.411650 12.189210 2.421701 10.038004 29 C 9.059812 4.946485 10.951981 2.422021 8.678172 30 C 10.041176 5.207930 12.127726 2.794162 9.793728 31 C 11.273185 6.619134 13.399422 4.229345 10.874324 32 H 4.832726 4.221098 4.846617 5.693978 5.970465 33 H 3.238951 3.841588 6.110537 4.617531 3.884537 34 H 2.644528 4.519315 5.146402 5.957456 4.136242 35 H 6.343422 4.880631 5.735266 4.918592 6.513547 36 H 6.019865 5.791771 4.337514 6.413342 6.495715 37 H 6.910552 4.657008 5.955663 5.393420 7.551908 38 H 3.704641 5.656233 5.087361 5.588746 3.184464 39 H 4.595772 7.261608 3.369154 7.389791 4.182762 40 H 4.722245 8.516216 2.161390 9.973725 6.026547 41 H 5.583970 9.420643 2.144255 9.811986 5.308872 42 H 1.080325 6.935682 4.875467 8.213726 3.150649 43 H 7.626923 1.079885 9.814554 2.942677 8.520658 44 H 3.135550 8.553144 5.900939 8.605811 1.080411 45 H 9.184360 2.744543 11.344316 2.162203 9.659387 46 H 7.222259 4.025533 8.807361 2.146585 6.914007 47 H 10.899318 5.074794 13.184726 3.404353 11.000529 48 H 9.327218 5.884780 11.093236 3.404991 8.707651 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407841 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454139 1.435183 32 H 6.803833 6.149350 8.073743 7.527818 8.391050 33 H 5.757617 4.828505 6.832286 6.067105 6.965665 34 H 7.023591 6.362762 8.230877 7.672857 8.517569 35 H 6.212422 4.762276 7.163783 5.942846 7.048824 36 H 7.669836 6.423054 8.738901 7.661736 8.736538 37 H 6.492496 5.654604 7.606932 6.901231 7.786365 38 H 6.948208 5.177927 7.789901 6.254286 7.489531 39 H 8.782829 6.971214 9.663837 8.044084 9.336609 40 H 11.151030 10.207437 12.381747 11.535264 12.558795 41 H 11.193731 9.449262 12.122595 10.524521 11.819425 42 H 9.271046 8.448674 10.383708 9.654084 10.558381 43 H 2.929446 4.299348 4.257879 5.300046 5.282882 44 H 9.812778 8.162415 10.524525 8.998578 10.153380 45 H 1.084260 3.402124 2.131745 3.872910 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797736 0.000000 33 H 8.280058 3.311354 0.000000 34 H 9.881879 2.593471 1.778241 0.000000 35 H 8.298165 3.058453 4.283891 4.731161 0.000000 36 H 10.024237 2.492570 4.743952 4.530542 1.775879 37 H 9.105256 2.474348 4.898138 4.856641 1.774418 38 H 8.656552 4.034876 2.572719 3.479117 3.481590 39 H 10.487014 4.307105 4.508500 4.617209 3.520266 40 H 13.918227 4.511737 6.141409 4.678042 6.461696 41 H 12.964777 5.797403 6.571409 6.157441 5.546213 42 H 11.838627 4.756456 3.632042 2.540600 6.742319 43 H 6.622795 5.156422 4.671936 5.293557 5.938734 44 H 11.138805 6.907504 4.774809 5.187908 7.120401 45 H 4.583626 6.828201 6.012204 7.076428 6.644704 46 H 4.597343 5.589867 4.283573 5.827826 3.960694 47 H 2.675815 8.947575 7.746814 9.088869 8.163864 48 H 2.675812 8.059993 6.517903 8.175941 6.188140 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980136 4.815743 0.000000 39 H 3.152750 4.691628 2.393510 0.000000 40 H 4.970367 6.179255 6.022950 4.948349 0.000000 41 H 4.520359 6.286981 4.733644 2.493934 4.298068 42 H 6.245920 7.042925 4.522025 5.253906 4.318933 43 H 6.830347 5.623618 6.644718 8.319434 9.355972 44 H 7.183443 8.308043 3.708308 4.557345 6.825487 45 H 7.949747 6.655182 7.500114 9.294544 11.201782 46 H 5.631579 5.100165 4.219407 5.944366 9.440640 47 H 9.706826 8.492892 8.836149 10.724671 13.291495 48 H 7.932152 7.348932 6.309722 8.009350 11.864040 41 42 43 44 45 41 H 0.000000 42 H 6.041717 0.000000 43 H 10.463846 7.606744 0.000000 44 H 5.539452 4.166573 9.360715 0.000000 45 H 11.637248 9.364790 2.295227 10.334917 0.000000 46 H 8.426137 7.828166 4.765998 7.323435 4.294927 47 H 13.175611 11.237229 4.714637 11.497306 2.454823 48 H 10.460086 10.015057 6.315980 8.904852 4.956939 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478155 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833782 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9231195990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8810028836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000005 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2599 192. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000581 -0.000003228 -0.000002139 2 9 0.000000430 -0.000002254 -0.000000322 3 9 -0.000000080 0.000001991 0.000000562 4 8 -0.000000091 0.000001272 0.000000851 5 7 0.000000685 -0.000001012 0.000003388 6 7 0.000000081 -0.000000218 -0.000001809 7 7 -0.000000427 0.000000676 0.000004382 8 7 0.000000571 -0.000000489 0.000005856 9 7 -0.000000217 0.000002030 -0.000000577 10 6 0.000000109 0.000000261 -0.000000256 11 6 -0.000000020 -0.000000491 -0.000001802 12 6 0.000000336 -0.000001345 0.000001883 13 6 -0.000000018 0.000000630 0.000000260 14 6 -0.000000256 0.000001276 -0.000003030 15 6 0.000000116 -0.000001422 -0.000001940 16 6 -0.000000265 -0.000000617 -0.000000171 17 6 -0.000000289 0.000002288 0.000000712 18 6 0.000000139 -0.000001652 -0.000001910 19 6 0.000000447 -0.000000148 0.000000367 20 6 -0.000000535 0.000002879 0.000000697 21 6 -0.000000005 -0.000001637 0.000003975 22 6 0.000000454 -0.000003324 -0.000002150 23 6 -0.000000706 0.000001644 0.000000033 24 6 0.000000110 -0.000000661 -0.000001505 25 6 -0.000000218 0.000000762 0.000005232 26 6 0.000000271 -0.000001919 -0.000001912 27 6 -0.000000132 0.000000930 -0.000000818 28 6 0.000000353 -0.000001014 -0.000001785 29 6 -0.000000456 0.000001685 -0.000000721 30 6 -0.000000147 0.000000596 -0.000000900 31 6 -0.000000390 0.000001190 -0.000000784 32 1 0.000000134 -0.000001301 -0.000002235 33 1 0.000000319 -0.000001535 0.000001672 34 1 0.000000492 -0.000002573 0.000001107 35 1 -0.000000404 0.000002181 -0.000002799 36 1 -0.000000339 0.000001760 -0.000003044 37 1 -0.000000219 0.000000716 -0.000004421 38 1 -0.000000458 0.000001726 0.000001889 39 1 -0.000000613 0.000003344 0.000000741 40 1 0.000000107 -0.000001142 -0.000000227 41 1 -0.000000683 0.000004192 0.000000920 42 1 0.000000721 -0.000002940 0.000003709 43 1 0.000000717 -0.000004365 -0.000002306 44 1 -0.000000114 0.000001628 0.000006616 45 1 0.000000474 -0.000003114 -0.000002697 46 1 -0.000000313 0.000001663 -0.000000447 47 1 0.000000258 -0.000001857 -0.000002177 48 1 -0.000000508 0.000002935 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006616 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000702 RMS 0.000000121 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -1.86D-10 DEPred=-5.45D-11 R= 3.41D+00 Trust test= 3.41D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.31246150D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45836 0.54164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92108 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 -0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25128 -0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 0.00000 -0.00000 3.12250 D5 -2.84316 -0.00000 -0.00001 -0.00000 -0.00001 -2.84317 D6 -0.75741 -0.00000 -0.00001 -0.00000 -0.00001 -0.75742 D7 1.35577 0.00000 -0.00001 -0.00000 -0.00001 1.35576 D8 3.03743 0.00000 0.00000 0.00000 0.00000 3.03743 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02796 0.00000 0.00000 0.00000 0.00001 -1.02795 D11 1.05840 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12153 -0.00000 0.00000 0.00000 0.00000 3.12153 D13 1.97335 0.00000 0.00001 0.00000 0.00001 1.97336 D14 -2.22347 0.00000 0.00001 0.00000 0.00001 -2.22347 D15 -0.16035 -0.00000 0.00001 0.00000 0.00001 -0.16034 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13214 0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 -0.00000 -0.00000 -0.00001 -3.02901 D19 0.11912 -0.00000 -0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12642 0.00000 0.00000 -0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 -0.00000 0.00000 0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13411 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92120 0.00000 0.00001 -0.00000 0.00000 -0.92119 D31 1.25049 0.00000 0.00000 -0.00000 0.00000 1.25050 D32 -2.98704 0.00000 0.00001 -0.00000 0.00000 -2.98704 D33 -2.99201 0.00000 0.00001 -0.00000 0.00000 -2.99200 D34 -0.82032 0.00000 0.00001 -0.00000 0.00000 -0.82031 D35 1.22534 0.00000 0.00001 -0.00000 0.00000 1.22534 D36 1.17483 -0.00000 0.00000 -0.00000 0.00000 1.17483 D37 -2.93666 -0.00000 0.00000 -0.00000 0.00000 -2.93666 D38 -0.89101 -0.00000 0.00000 -0.00000 0.00000 -0.89101 D39 1.23014 0.00000 0.00000 0.00000 0.00000 1.23014 D40 -0.85401 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99825 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20079 -0.00000 0.00000 0.00000 0.00000 1.20079 D44 -0.90641 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 -0.00000 0.00000 0.00000 0.00000 -0.88804 D46 -2.97219 -0.00000 0.00000 -0.00000 0.00000 -2.97219 D47 1.20380 0.00000 0.00000 0.00000 0.00000 1.20380 D48 -3.07157 -0.00000 0.00001 0.00000 0.00001 -3.07156 D49 0.06356 -0.00000 0.00001 0.00000 0.00001 0.06357 D50 1.14874 0.00000 0.00001 0.00000 0.00001 1.14875 D51 -1.99931 0.00000 0.00001 0.00000 0.00001 -1.99930 D52 -0.96996 0.00000 0.00001 0.00000 0.00001 -0.96995 D53 2.16518 0.00000 0.00001 0.00000 0.00001 2.16519 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02058 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92998 0.00000 0.00001 -0.00000 0.00001 1.92998 D64 -1.22229 0.00000 0.00001 -0.00000 0.00001 -1.22228 D65 -2.17097 -0.00000 0.00001 -0.00000 0.00001 -2.17097 D66 0.95994 0.00000 0.00001 -0.00000 0.00001 0.95995 D67 -0.10477 0.00000 0.00001 -0.00000 0.00001 -0.10476 D68 3.02614 0.00000 0.00001 -0.00000 0.00001 3.02615 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12335 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13046 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 0.00000 -0.00000 0.00410 D89 -2.92637 0.00000 0.00004 -0.00000 0.00004 -2.92633 D90 0.21685 0.00000 0.00004 -0.00000 0.00004 0.21688 D91 0.22988 0.00000 0.00004 -0.00000 0.00004 0.22992 D92 -2.91009 0.00000 0.00004 -0.00000 0.00004 -2.91004 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13066 0.00000 0.00000 -0.00000 0.00000 -3.13066 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 0.00000 -0.00000 3.13283 D106 -0.00620 -0.00000 -0.00000 0.00000 -0.00000 -0.00620 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01140 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.489268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763217 -1.701236 2.596205 2 9 0 -3.549687 -1.000003 1.766477 3 9 0 -6.991844 -0.956906 -1.399046 4 8 0 -0.814829 0.236549 -1.265591 5 7 0 -2.119266 2.019138 0.700713 6 7 0 1.555793 -1.052656 0.249858 7 7 0 -1.848975 2.725786 -0.421543 8 7 0 -3.658858 3.572138 0.623486 9 7 0 8.633219 0.990170 -1.670533 10 6 0 -1.514162 -0.222341 -0.134549 11 6 0 -0.878704 -1.580815 0.288853 12 6 0 -1.367256 0.817533 1.004079 13 6 0 -2.998763 -0.433023 -0.467693 14 6 0 -0.818951 -2.561832 -0.886515 15 6 0 0.489520 -1.408346 0.897831 16 6 0 -3.943041 -0.806188 0.487306 17 6 0 -3.470911 -0.247405 -1.767010 18 6 0 2.659052 -0.984234 1.074823 19 6 0 -5.286129 -0.988520 0.208104 20 6 0 -4.810063 -0.419721 -2.100289 21 6 0 -3.203888 2.529748 1.300518 22 6 0 2.417619 -1.300320 2.383227 23 6 0 -5.695382 -0.787376 -1.100695 24 6 0 3.954108 -0.573979 0.498414 25 6 0 -2.799323 3.644596 -0.421962 26 6 0 5.152289 -0.726556 1.207339 27 6 0 3.990560 -0.017061 -0.785838 28 6 0 6.357729 -0.323896 0.655572 29 6 0 5.190601 0.387101 -1.349179 30 6 0 6.379804 0.236053 -0.627280 31 6 0 7.626010 0.652828 -1.204360 32 1 0 -1.530177 -1.997603 1.061720 33 1 0 -0.313116 1.081639 1.107632 34 1 0 -1.735314 0.429381 1.952648 35 1 0 -0.160350 -2.178856 -1.666807 36 1 0 -1.815112 -2.714642 -1.308422 37 1 0 -0.436378 -3.527039 -0.546642 38 1 0 -1.012753 1.183347 -1.366045 39 1 0 -2.758115 0.033492 -2.532423 40 1 0 -5.983027 -1.275061 0.985217 41 1 0 -5.163961 -0.273195 -3.113415 42 1 0 -3.613261 2.120625 2.212731 43 1 0 3.102536 -1.307142 3.218089 44 1 0 -2.866931 4.390567 -1.200579 45 1 0 5.152791 -1.174140 2.194906 46 1 0 3.064284 0.097081 -1.336175 47 1 0 7.280726 -0.446823 1.210495 48 1 0 5.210268 0.819962 -2.342880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755400 4.676627 0.000000 4 O 4.599859 4.266373 6.292667 0.000000 5 N 5.073734 3.506732 6.083407 2.957284 0.000000 6 N 2.560113 5.326239 8.705753 3.094912 4.810950 7 N 5.960610 4.643420 6.400533 2.824566 1.353465 8 N 7.159249 4.714109 5.975924 4.773182 2.188177 9 N 9.348029 12.813938 15.748250 9.486703 11.058820 10 C 3.851053 2.891715 5.669526 1.406735 2.467396 11 C 2.834481 3.107228 6.372499 2.392318 3.829919 12 C 3.663056 2.940695 6.368644 2.407098 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855132 14 C 3.920870 4.115166 6.398678 2.823942 5.019502 15 C 1.745042 4.151684 7.839021 3.014531 4.311874 16 C 5.234255 1.352246 3.588348 3.734389 3.369594 17 C 6.251329 3.613604 3.610506 2.745980 3.613007 18 C 2.534341 6.247165 9.962960 4.362991 5.656193 19 C 6.542597 2.333214 2.343800 4.864678 4.395190 20 C 7.400054 4.108181 2.353821 4.133922 4.586288 21 C 5.942891 3.577127 5.813175 4.189425 1.340483 22 C 1.715558 6.006606 10.146996 5.111219 5.867962 23 C 7.497714 3.587463 1.341106 4.989530 4.889806 24 C 3.981610 7.622100 11.115792 5.148925 6.606894 25 C 7.097813 5.188893 6.301249 4.032954 2.089257 26 C 4.705624 8.724208 12.422813 6.530655 7.789160 27 C 4.968943 8.020960 11.039589 4.835932 6.609531 28 C 6.079612 9.992403 13.521584 7.446513 8.794958 29 C 6.287203 9.382110 12.256459 6.007898 7.765291 30 C 6.759437 10.288474 13.446923 7.222893 8.785052 31 C 8.190472 11.681349 14.707508 8.451319 10.023298 32 H 2.775272 2.360150 6.080150 3.304472 4.075728 33 H 3.334477 3.904190 7.419199 2.568673 2.075251 34 H 3.346096 2.317271 6.386450 3.352840 2.059632 35 H 4.387980 4.966360 6.945082 2.534461 5.202466 36 H 4.787577 3.924760 5.467759 3.116396 5.151485 37 H 3.827542 4.629160 7.092694 3.850286 5.928581 38 H 5.212899 4.584293 6.350693 0.972467 2.488856 39 H 6.458474 4.491685 4.493315 2.328617 3.847608 40 H 6.949008 2.570441 2.608380 5.836212 5.085405 41 H 8.352874 5.191095 2.597628 4.752814 5.391895 42 H 5.822992 3.153015 5.825028 4.845584 2.128032 43 H 2.452440 6.815687 11.105724 6.150782 6.683453 44 H 8.043855 6.190947 6.756461 4.633704 3.130110 45 H 4.439282 8.714757 12.667116 7.041134 8.081611 46 H 4.898211 7.387466 10.111407 3.882261 5.891724 47 H 6.780240 10.858774 14.518131 8.493292 9.731428 48 H 7.108253 9.845603 12.366875 6.148391 8.026428 6 7 8 9 10 6 N 0.000000 7 N 5.130287 0.000000 8 N 6.980036 2.254789 0.000000 9 N 7.612556 10.698071 12.768095 0.000000 10 C 3.203407 2.980925 4.424072 10.334350 0.000000 11 C 2.491434 4.471342 5.864654 10.046185 1.558373 12 C 3.551151 2.430202 3.603351 10.353399 1.548998 13 C 4.652183 3.361876 4.203298 11.780293 1.536037 14 C 3.034528 5.407037 6.926093 10.127928 2.553819 15 C 1.297429 4.929539 6.487644 8.869566 2.546990 16 C 5.509473 4.205467 4.389652 12.885864 2.574302 17 C 5.475759 3.644286 4.509845 12.167615 2.548415 18 C 1.379286 6.027078 7.802578 6.864832 4.411211 19 C 6.842349 5.099662 4.860057 14.184242 3.864217 20 C 6.815271 4.634699 4.967812 13.523843 3.842662 21 C 6.049138 2.199935 1.323611 12.300998 3.533919 22 C 2.314163 6.502315 7.985056 7.766144 4.791675 23 C 7.380644 5.253417 5.111320 14.449678 4.328429 24 C 2.458216 6.738735 8.669671 5.389339 5.516002 25 C 6.440696 1.321883 1.355364 11.802878 4.085028 26 C 3.736028 7.974311 9.821201 4.831787 6.818833 27 C 2.841340 6.461895 8.566337 4.832337 5.546916 28 C 4.873837 8.821039 10.747657 3.509329 7.912097 29 C 4.223937 7.475666 9.609828 3.509784 6.841096 30 C 5.069638 8.599645 10.652165 2.595178 7.922601 31 C 6.470777 9.730637 11.798798 1.159995 9.244088 32 H 3.327950 4.961059 5.978742 10.940137 2.140764 33 H 2.963750 2.720379 4.198926 9.368216 2.164692 34 H 3.990904 3.305023 3.917092 10.997654 2.197736 35 H 2.808393 5.334570 7.110480 9.347170 2.829942 36 H 4.068591 5.512345 6.830466 11.091636 2.771301 37 H 3.275015 6.411622 7.883647 10.194405 3.500352 38 H 3.769387 1.992603 4.082454 9.652709 1.934930 39 H 5.246962 3.539886 4.826294 11.463882 2.713424 40 H 7.577864 5.922511 5.387759 15.027273 4.725764 41 H 7.554750 5.218159 5.569232 13.929831 4.711396 42 H 6.375084 3.227743 2.152829 12.897052 3.924975 43 H 3.356721 7.350435 8.732457 7.730764 5.807830 44 H 7.161908 2.101101 2.150392 12.001542 4.923954 45 H 4.091010 8.430893 10.131223 5.633759 7.126047 46 H 2.472437 5.646836 7.817733 5.649994 4.744271 47 H 5.836499 9.802063 11.669239 3.492064 8.899977 48 H 4.856355 7.560199 9.748600 3.492509 7.154096 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075520 0.000000 15 C 1.507526 2.900593 3.870921 2.495299 0.000000 16 C 3.166953 3.088396 1.393893 3.837917 4.492073 17 C 3.567084 3.638460 1.394848 3.628324 4.912654 18 C 3.672788 4.411636 5.890167 4.293270 2.217671 19 C 4.447778 4.387820 2.448943 4.860985 5.831817 20 C 4.744652 4.798001 2.438514 4.689442 6.168605 21 C 4.829770 2.528393 3.456394 6.032846 5.414056 22 C 3.915460 4.551114 6.182002 4.770536 2.436317 23 C 5.075508 5.073310 2.792492 5.193664 6.529374 24 C 4.941022 5.523488 7.021086 5.352726 3.585955 25 C 5.612393 3.475154 4.082750 6.531266 6.171756 26 C 6.160053 6.702985 8.326557 6.588488 4.722505 27 C 5.225898 5.710214 7.008914 5.442186 4.126463 28 C 7.353930 7.816631 9.424308 7.674055 5.972487 29 C 6.587283 6.980586 8.277397 6.710065 5.511156 30 C 7.538318 7.938287 9.403757 7.727705 6.302813 31 C 8.919024 9.261920 10.705491 9.041705 7.719918 32 H 1.093368 2.820436 2.635102 2.149376 2.110275 33 H 2.842349 1.091645 3.462449 4.184181 2.624550 34 H 2.746431 1.088995 2.863232 4.224680 3.072420 35 H 2.167554 4.191491 3.541525 1.090542 2.755610 36 H 2.171109 4.245527 2.704374 1.092563 3.447505 37 H 2.163675 4.706015 4.018082 1.092474 2.726289 38 H 3.224476 2.424249 2.713655 3.780724 3.754841 39 H 3.754700 3.880213 2.130412 3.633879 4.938894 40 H 5.160671 5.068002 3.424297 5.641528 6.474509 41 H 5.625720 5.705998 3.422494 5.392222 7.024280 42 H 4.987962 2.864162 3.752785 6.272073 5.569148 43 H 4.950313 5.421728 7.181569 5.813784 3.495954 44 H 6.467523 4.458264 4.880729 7.254565 7.021145 45 H 6.338560 6.920682 8.607353 6.861672 4.845962 46 H 4.582925 5.063042 6.147830 4.727740 3.726460 47 H 8.289249 8.742357 10.415585 8.629918 6.866059 48 H 7.054454 7.380107 8.513195 7.064631 6.144349 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630574 6.796718 0.000000 19 C 1.383866 2.783045 7.992316 0.000000 20 C 2.756217 1.390718 8.135582 2.424634 0.000000 21 C 3.512283 4.146518 6.839085 4.231702 4.779608 22 C 6.655575 7.280651 1.367525 8.010999 8.550834 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900570 7.769794 1.475712 9.254085 9.142633 25 C 4.684479 4.172273 7.311655 5.295938 4.835135 26 C 9.124134 9.134327 2.510018 10.489407 10.501572 27 C 8.073762 7.529230 2.484028 9.380224 8.907350 28 C 10.313427 10.123088 3.780480 11.671391 11.503197 29 C 9.392551 8.694766 3.763652 10.680792 10.061233 30 C 10.435022 9.928207 4.269689 11.759738 11.305437 31 C 11.782758 11.147585 5.704850 13.092456 12.514350 32 H 2.751606 3.851150 4.310073 3.981719 4.821376 33 H 4.138242 4.472314 3.619764 5.461279 5.724279 34 H 2.923681 4.160071 4.698866 4.202637 5.157650 35 H 4.564337 3.834104 4.110070 5.586215 4.990220 36 H 3.375636 3.006531 5.356521 4.162607 3.855314 37 H 4.557275 4.631812 4.321654 5.525739 5.585549 38 H 3.997468 2.872345 4.913084 5.045463 4.186706 39 H 3.350802 1.082976 6.587389 3.865986 2.145374 40 H 2.151581 3.865431 8.647435 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413514 4.633160 7.090620 4.060024 5.146633 43 H 7.572865 8.317720 2.212361 8.918028 9.575066 44 H 5.568953 4.711308 8.037563 6.063950 5.265369 45 H 9.262043 9.535399 2.740325 10.627929 10.875491 46 H 7.296820 6.558435 2.673269 8.561117 7.928197 47 H 11.252781 11.158091 4.654792 12.618401 12.535917 48 H 9.717890 8.765487 4.630823 10.952282 10.099638 21 22 23 24 25 21 C 0.000000 22 C 6.887890 0.000000 23 C 4.793399 8.844299 0.000000 24 C 7.843048 2.537891 9.783422 0.000000 25 C 2.091290 7.716073 5.337623 8.015754 0.000000 26 C 8.968718 3.031557 11.090658 1.400534 9.218988 27 C 7.911965 3.763492 9.721625 1.400282 7.722865 28 C 9.999188 4.411651 12.189207 2.421701 10.038009 29 C 9.059761 4.946481 10.951975 2.422021 8.678127 30 C 10.041145 5.207927 12.127722 2.794162 9.793707 31 C 11.273151 6.619132 13.399418 4.229345 10.874300 32 H 4.832726 4.221099 4.846610 5.693979 5.970466 33 H 3.238949 3.841587 6.110541 4.617512 3.884538 34 H 2.644527 4.519306 5.146410 5.957437 4.136242 35 H 6.343429 4.880628 5.735266 4.918594 6.513556 36 H 6.019875 5.791770 4.337510 6.413345 6.495721 37 H 6.910555 4.657006 5.955657 5.393428 7.551914 38 H 3.704649 5.656244 5.087355 5.588748 3.184474 39 H 4.595807 7.261605 3.369154 7.389786 4.182800 40 H 4.722245 8.516215 2.161390 9.973722 6.026537 41 H 5.584010 9.420638 2.144255 9.811980 5.308909 42 H 1.080325 6.935665 4.875499 8.213699 3.150650 43 H 7.626913 1.079885 9.814552 2.942675 8.520659 44 H 3.135550 8.553148 5.900950 8.605804 1.080411 45 H 9.184378 2.744549 11.344312 2.162202 9.659417 46 H 7.222189 4.025527 8.807353 2.146585 6.913939 47 H 10.899322 5.074797 13.184724 3.404353 11.000546 48 H 9.327151 5.884775 11.093230 3.404991 8.707585 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803831 6.149353 8.073742 7.527821 8.391051 33 H 5.757618 4.828457 6.832280 6.067058 6.965638 34 H 7.023586 6.362723 8.230868 7.672818 8.517543 35 H 6.212409 4.762301 7.163775 5.942869 7.048830 36 H 7.669826 6.423073 8.738894 7.661755 8.736544 37 H 6.492485 5.654639 7.606927 6.901264 7.786379 38 H 6.948221 5.177910 7.789911 6.254269 7.489528 39 H 8.782824 6.971207 9.663832 8.044078 9.336604 40 H 11.151030 10.207430 12.381746 11.535256 12.558789 41 H 11.193725 9.449258 12.122590 10.524517 11.819421 42 H 9.271037 8.448622 10.383692 9.654029 10.558344 43 H 2.929451 4.299340 4.257880 5.300038 5.282878 44 H 9.812793 8.162375 10.524533 8.998535 10.153362 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280030 3.311356 0.000000 34 H 9.881853 2.593470 1.778241 0.000000 35 H 8.298173 3.058453 4.283885 4.731159 0.000000 36 H 10.024244 2.492570 4.743950 4.530544 1.775879 37 H 9.105272 2.474348 4.898135 4.856639 1.774418 38 H 8.656547 4.034875 2.572725 3.479121 3.481588 39 H 10.487010 4.307092 4.508507 4.617219 3.520250 40 H 13.918221 4.511739 6.141410 4.678045 6.461706 41 H 12.964774 5.797389 6.571416 6.157452 5.546201 42 H 11.838587 4.756456 3.632037 2.540597 6.742325 43 H 6.622790 5.156423 4.671936 5.293548 5.938731 44 H 11.138784 6.907505 4.774810 5.187908 7.120412 45 H 4.583627 6.828196 6.012224 7.076437 6.644678 46 H 4.597344 5.589873 4.283501 5.827772 3.960741 47 H 2.675814 8.947573 7.746819 9.088867 8.163848 48 H 2.675812 8.059998 6.517843 8.175893 6.188175 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980128 4.815741 0.000000 39 H 3.152724 4.691606 2.393511 0.000000 40 H 4.970380 6.179264 6.022942 4.948349 0.000000 41 H 4.520337 6.286960 4.733640 2.493933 4.298068 42 H 6.245931 7.042927 4.522032 5.253940 4.318942 43 H 6.830346 5.623616 6.644729 8.319431 9.355972 44 H 7.183449 8.308050 3.708317 4.557384 6.825475 45 H 7.949725 6.655150 7.500136 9.294539 11.201784 46 H 5.631613 5.100220 4.219372 5.944358 9.440629 47 H 9.706813 8.492877 8.836164 10.724667 13.291496 48 H 7.932181 7.348980 6.309694 8.009344 11.864030 41 42 43 44 45 41 H 0.000000 42 H 6.041760 0.000000 43 H 10.463841 7.606725 0.000000 44 H 5.539491 4.166573 9.360719 0.000000 45 H 11.637239 9.364799 2.295242 10.334951 0.000000 46 H 8.426132 7.828096 4.765987 7.323368 4.294927 47 H 13.175606 11.237225 4.714642 11.497328 2.454824 48 H 10.460083 10.014988 6.315971 8.904786 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627171 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9232436068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8811269037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3594 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3448 3027. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000555 -0.000003471 -0.000002296 2 9 0.000000387 -0.000002238 -0.000000334 3 9 -0.000000287 0.000002018 0.000000493 4 8 -0.000000231 0.000001647 0.000000697 5 7 0.000000242 -0.000001074 0.000003219 6 7 -0.000000027 -0.000000483 -0.000001643 7 7 0.000000012 0.000000621 0.000004130 8 7 0.000000378 -0.000000822 0.000005691 9 7 -0.000000424 0.000001927 -0.000000535 10 6 -0.000000034 0.000000253 0.000000157 11 6 0.000000059 -0.000000433 -0.000001808 12 6 0.000000299 -0.000001364 0.000001535 13 6 -0.000000100 0.000000693 0.000000234 14 6 -0.000000256 0.000001179 -0.000003087 15 6 0.000000226 -0.000001173 -0.000001865 16 6 0.000000024 -0.000000572 -0.000000050 17 6 -0.000000389 0.000002390 0.000000591 18 6 0.000000174 -0.000001559 -0.000001851 19 6 0.000000078 -0.000000143 0.000000051 20 6 -0.000000516 0.000002848 0.000000691 21 6 0.000000306 -0.000001487 0.000004218 22 6 0.000000508 -0.000003222 -0.000002077 23 6 -0.000000325 0.000001571 0.000000346 24 6 0.000000166 -0.000000786 -0.000001524 25 6 -0.000000112 0.000000623 0.000005566 26 6 0.000000310 -0.000001815 -0.000002022 27 6 -0.000000190 0.000000943 -0.000000853 28 6 0.000000110 -0.000001077 -0.000001781 29 6 -0.000000288 0.000001600 -0.000000552 30 6 -0.000000158 0.000000625 -0.000001039 31 6 -0.000000141 0.000001351 -0.000000816 32 1 0.000000196 -0.000001407 -0.000002157 33 1 0.000000310 -0.000001484 0.000001619 34 1 0.000000464 -0.000002561 0.000001070 35 1 -0.000000441 0.000002165 -0.000002717 36 1 -0.000000354 0.000001738 -0.000003047 37 1 -0.000000213 0.000000705 -0.000004445 38 1 -0.000000312 0.000001791 0.000001904 39 1 -0.000000586 0.000003385 0.000000788 40 1 0.000000192 -0.000001163 -0.000000196 41 1 -0.000000708 0.000004221 0.000000940 42 1 0.000000583 -0.000002873 0.000003733 43 1 0.000000726 -0.000004351 -0.000002330 44 1 -0.000000143 0.000001628 0.000006581 45 1 0.000000469 -0.000003071 -0.000002616 46 1 -0.000000315 0.000001621 -0.000000470 47 1 0.000000285 -0.000001814 -0.000002133 48 1 -0.000000508 0.000002903 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006581 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000029 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 2.21D-10 DEPred=-5.49D-11 R=-4.03D+00 Trust test=-4.03D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.28325989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987533D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 -0.00000 0.00000 0.00000 0.00000 1.92108 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84317 0.00000 0.00000 -0.00001 -0.00001 -2.84318 D6 -0.75742 -0.00000 0.00000 -0.00001 -0.00001 -0.75743 D7 1.35576 -0.00000 0.00000 -0.00001 -0.00001 1.35576 D8 3.03743 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 0.00000 0.00000 0.00000 0.00000 -1.02795 D11 1.05841 0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12153 0.00000 0.00000 0.00000 0.00000 3.12153 D13 1.97336 0.00000 0.00000 0.00001 0.00001 1.97337 D14 -2.22347 0.00000 0.00000 0.00001 0.00001 -2.22346 D15 -0.16034 0.00000 0.00000 0.00001 0.00001 -0.16034 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00000 0.00000 0.00000 -0.92119 D31 1.25050 0.00000 0.00000 0.00000 0.00000 1.25050 D32 -2.98704 -0.00000 0.00000 0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 0.00000 0.00000 -0.82031 D35 1.22534 0.00000 0.00000 0.00000 0.00000 1.22534 D36 1.17483 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 0.00000 0.00000 0.00000 0.00000 -2.93666 D38 -0.89101 0.00000 0.00000 0.00000 0.00000 -0.89101 D39 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20079 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97219 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 0.00000 0.00000 1.20380 D48 -3.07156 0.00000 0.00000 0.00001 0.00001 -3.07156 D49 0.06357 0.00000 0.00000 0.00001 0.00001 0.06358 D50 1.14875 0.00000 0.00000 0.00001 0.00001 1.14876 D51 -1.99930 0.00000 0.00000 0.00001 0.00001 -1.99929 D52 -0.96995 0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16519 0.00000 0.00000 0.00001 0.00001 2.16520 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92998 -0.00000 0.00000 -0.00000 -0.00000 1.92998 D64 -1.22228 -0.00000 0.00000 -0.00000 -0.00000 -1.22229 D65 -2.17097 -0.00000 0.00000 -0.00000 -0.00000 -2.17097 D66 0.95995 -0.00000 0.00000 -0.00000 -0.00000 0.95995 D67 -0.10476 -0.00000 0.00000 -0.00000 -0.00000 -0.10477 D68 3.02615 0.00000 0.00000 -0.00000 -0.00000 3.02615 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92633 -0.00000 0.00000 -0.00000 -0.00000 -2.92634 D90 0.21688 -0.00000 0.00000 -0.00000 -0.00000 0.21688 D91 0.22992 -0.00000 0.00000 0.00000 0.00000 0.22992 D92 -2.91004 0.00000 0.00000 0.00000 0.00000 -2.91004 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.273346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701237 2.596203 2 9 0 -3.549687 -0.999990 1.766479 3 9 0 -6.991845 -0.956902 -1.399043 4 8 0 -0.814829 0.236547 -1.265594 5 7 0 -2.119263 2.019136 0.700712 6 7 0 1.555793 -1.052660 0.249855 7 7 0 -1.848979 2.725782 -0.421547 8 7 0 -3.658854 3.572139 0.623494 9 7 0 8.633218 0.990179 -1.670526 10 6 0 -1.514162 -0.222343 -0.134552 11 6 0 -0.878704 -1.580817 0.288850 12 6 0 -1.367253 0.817531 1.004076 13 6 0 -2.998763 -0.433023 -0.467694 14 6 0 -0.818951 -2.561834 -0.886519 15 6 0 0.489519 -1.408349 0.897829 16 6 0 -3.943041 -0.806181 0.487308 17 6 0 -3.470911 -0.247411 -1.767011 18 6 0 2.659051 -0.984237 1.074821 19 6 0 -5.286130 -0.988512 0.208107 20 6 0 -4.810064 -0.419726 -2.100289 21 6 0 -3.203880 2.529749 1.300524 22 6 0 2.417617 -1.300322 2.383226 23 6 0 -5.695383 -0.787373 -1.100693 24 6 0 3.954107 -0.573981 0.498414 25 6 0 -2.799326 3.644595 -0.421960 26 6 0 5.152288 -0.726555 1.207341 27 6 0 3.990560 -0.017063 -0.785838 28 6 0 6.357727 -0.323893 0.655575 29 6 0 5.190601 0.387101 -1.349178 30 6 0 6.379803 0.236055 -0.627277 31 6 0 7.626009 0.652833 -1.204355 32 1 0 -1.530178 -1.997606 1.061716 33 1 0 -0.313111 1.081638 1.107626 34 1 0 -1.735307 0.429380 1.952646 35 1 0 -0.160349 -2.178857 -1.666810 36 1 0 -1.815112 -2.714642 -1.308428 37 1 0 -0.436380 -3.527041 -0.546646 38 1 0 -1.012756 1.183344 -1.366050 39 1 0 -2.758115 0.033481 -2.532426 40 1 0 -5.983028 -1.275047 0.985222 41 1 0 -5.163962 -0.273204 -3.113416 42 1 0 -3.613248 2.120627 2.212740 43 1 0 3.102534 -1.307142 3.218089 44 1 0 -2.866937 4.390565 -1.200577 45 1 0 5.152789 -1.174139 2.194908 46 1 0 3.064285 0.097076 -1.336178 47 1 0 7.280724 -0.446817 1.210500 48 1 0 5.210269 0.819961 -2.342880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755398 4.676627 0.000000 4 O 4.599860 4.266373 6.292667 0.000000 5 N 5.073731 3.506721 6.083406 2.957285 0.000000 6 N 2.560113 5.326241 8.705753 3.094914 4.810950 7 N 5.960610 4.643409 6.400526 2.824567 1.353465 8 N 7.159243 4.714095 5.975926 4.773186 2.188177 9 N 9.348029 12.813936 15.748251 9.486703 11.058814 10 C 3.851052 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107234 6.372499 2.392318 3.829919 12 C 3.663053 2.940691 6.368645 2.407098 1.449622 13 C 5.014810 2.369916 4.133590 2.419615 2.855131 14 C 3.920871 4.115176 6.398680 2.823942 5.019501 15 C 1.745042 4.151687 7.839020 3.014532 4.311873 16 C 5.234254 1.352246 3.588348 3.734388 3.369588 17 C 6.251326 3.613604 3.610506 2.745980 3.613011 18 C 2.534341 6.247165 9.962959 4.362992 5.656191 19 C 6.542595 2.333214 2.343800 4.864678 4.395184 20 C 7.400051 4.108181 2.353821 4.133922 4.586291 21 C 5.942884 3.577115 5.813181 4.189428 1.340483 22 C 1.715558 6.006605 10.146994 5.111220 5.867959 23 C 7.497712 3.587464 1.341106 4.989530 4.889805 24 C 3.981610 7.622100 11.115793 5.148926 6.606891 25 C 7.097811 5.188880 6.301244 4.032956 2.089256 26 C 4.705624 8.724206 12.422812 6.530656 7.789156 27 C 4.968943 8.020960 11.039589 4.835933 6.609529 28 C 6.079612 9.992401 13.521584 7.446513 8.794953 29 C 6.287203 9.382109 12.256460 6.007898 7.765288 30 C 6.759437 10.288472 13.446923 7.222893 8.785047 31 C 8.190472 11.681347 14.707508 8.451319 10.023292 32 H 2.775272 2.360158 6.080149 3.304472 4.075728 33 H 3.334476 3.904188 7.419199 2.568671 2.075251 34 H 3.346089 2.317268 6.386453 3.352840 2.059632 35 H 4.387981 4.966369 6.945086 2.534461 5.202466 36 H 4.787578 3.924772 5.467762 3.116394 5.151485 37 H 3.827544 4.629170 7.092695 3.850286 5.928581 38 H 5.212901 4.584289 6.350688 0.972467 2.488858 39 H 6.458471 4.491685 4.493315 2.328617 3.847615 40 H 6.949007 2.570441 2.608380 5.836212 5.085397 41 H 8.352871 5.191095 2.597628 4.752814 5.391900 42 H 5.822982 3.153005 5.825039 4.845587 2.128032 43 H 2.452440 6.815685 11.105722 6.150782 6.683448 44 H 8.043854 6.190933 6.756453 4.633707 3.130110 45 H 4.439282 8.714756 12.667115 7.041134 8.081606 46 H 4.898211 7.387467 10.111408 3.882262 5.891723 47 H 6.780240 10.858772 14.518131 8.493292 9.731421 48 H 7.108253 9.845602 12.366877 6.148392 8.026426 6 7 8 9 10 6 N 0.000000 7 N 5.130291 0.000000 8 N 6.980036 2.254789 0.000000 9 N 7.612556 10.698071 12.768088 0.000000 10 C 3.203407 2.980924 4.424073 10.334348 0.000000 11 C 2.491434 4.471342 5.864654 10.046185 1.558374 12 C 3.551149 2.430202 3.603351 10.353391 1.548998 13 C 4.652183 3.361872 4.203300 11.780292 1.536038 14 C 3.034527 5.407036 6.926096 10.127929 2.553819 15 C 1.297429 4.929540 6.487643 8.869566 2.546990 16 C 5.509474 4.205458 4.389646 12.885862 2.574302 17 C 5.475758 3.644286 4.509856 12.167616 2.548415 18 C 1.379286 6.027080 7.802575 6.864832 4.411210 19 C 6.842350 5.099652 4.860052 14.184242 3.864217 20 C 6.815270 4.634698 4.967823 13.523844 3.842662 21 C 6.049136 2.199935 1.323611 12.300988 3.533921 22 C 2.314163 6.502316 7.985050 7.766144 4.791673 23 C 7.380644 5.253411 5.111323 14.449678 4.328429 24 C 2.458217 6.738737 8.669667 5.389339 5.516001 25 C 6.440698 1.321883 1.355364 11.802876 4.085028 26 C 3.736028 7.974312 9.821195 4.831787 6.818831 27 C 2.841340 6.461898 8.566336 4.832337 5.546916 28 C 4.873837 8.821040 10.747650 3.509329 7.912095 29 C 4.223938 7.475668 9.609825 3.509784 6.841095 30 C 5.069638 8.599646 10.652160 2.595178 7.922600 31 C 6.470778 9.730637 11.798792 1.159995 9.244086 32 H 3.327950 4.961058 5.978742 10.940138 2.140764 33 H 2.963748 2.720380 4.198925 9.368207 2.164692 34 H 3.990899 3.305023 3.917092 10.997645 2.197735 35 H 2.808392 5.334570 7.110484 9.347171 2.829942 36 H 4.068590 5.512343 6.830469 11.091637 2.771301 37 H 3.275015 6.411621 7.883649 10.194409 3.500352 38 H 3.769391 1.992604 4.082457 9.652711 1.934929 39 H 5.246960 3.539891 4.826309 11.463883 2.713423 40 H 7.577865 5.922499 5.387749 15.027272 4.725764 41 H 7.554750 5.218160 5.569246 13.929832 4.711396 42 H 6.375080 3.227743 2.152829 12.897038 3.924978 43 H 3.356721 7.350436 8.732449 7.730763 5.807828 44 H 7.161913 2.101101 2.150392 12.001543 4.923954 45 H 4.091010 8.430894 10.131216 5.633759 7.126046 46 H 2.472437 5.646841 7.817734 5.649994 4.744271 47 H 5.836499 9.802063 11.669230 3.492064 8.899976 48 H 4.856355 7.560202 9.748599 3.492508 7.154095 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075521 0.000000 15 C 1.507526 2.900592 3.870921 2.495299 0.000000 16 C 3.166956 3.088394 1.393893 3.837924 4.492074 17 C 3.567082 3.638462 1.394848 3.628321 4.912653 18 C 3.672788 4.411632 5.890166 4.293270 2.217671 19 C 4.447780 4.387819 2.448943 4.860991 5.831818 20 C 4.744650 4.798004 2.438514 4.689440 6.168603 21 C 4.829771 2.528393 3.456398 6.032848 5.414054 22 C 3.915460 4.551109 6.182001 4.770537 2.436317 23 C 5.075508 5.073311 2.792492 5.193666 6.529373 24 C 4.941022 5.523484 7.021086 5.352727 3.585955 25 C 5.612394 3.475154 4.082748 6.531267 6.171757 26 C 6.160053 6.702979 8.326556 6.588489 4.722505 27 C 5.225898 5.710210 7.008914 5.442186 4.126463 28 C 7.353930 7.816624 9.424307 7.674057 5.972487 29 C 6.587283 6.980581 8.277397 6.710065 5.511156 30 C 7.538318 7.938281 9.403757 7.727707 6.302813 31 C 8.919024 9.261914 10.705491 9.041706 7.719918 32 H 1.093368 2.820437 2.635101 2.149376 2.110275 33 H 2.842350 1.091645 3.462449 4.184181 2.624550 34 H 2.746430 1.088995 2.863233 4.224680 3.072416 35 H 2.167554 4.191491 3.541527 1.090542 2.755609 36 H 2.171109 4.245527 2.704376 1.092563 3.447505 37 H 2.163675 4.706014 4.018083 1.092474 2.726289 38 H 3.224477 2.424250 2.713652 3.780723 3.754844 39 H 3.754696 3.880217 2.130412 3.633872 4.938891 40 H 5.160674 5.068000 3.424297 5.641536 6.474510 41 H 5.625717 5.706001 3.422495 5.392218 7.024278 42 H 4.987963 2.864162 3.752792 6.272076 5.569144 43 H 4.950313 5.421723 7.181567 5.813785 3.495954 44 H 6.467524 4.458264 4.880726 7.254565 7.021147 45 H 6.338560 6.920677 8.607351 6.861673 4.845962 46 H 4.582925 5.063039 6.147831 4.727739 3.726460 47 H 8.289250 8.742350 10.415584 8.629920 6.866059 48 H 7.054454 7.380102 8.513195 7.064631 6.144349 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630573 6.796717 0.000000 19 C 1.383866 2.783045 7.992316 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512279 4.146528 6.839079 4.231701 4.779619 22 C 6.655573 7.280650 1.367525 8.010998 8.550832 23 C 2.364911 2.384075 8.635287 1.385967 1.384972 24 C 7.900569 7.769794 1.475712 9.254085 9.142633 25 C 4.684470 4.172278 7.311656 5.295928 4.835138 26 C 9.124133 9.134326 2.510018 10.489407 10.501572 27 C 8.073762 7.529230 2.484028 9.380224 8.907350 28 C 10.313426 10.123088 3.780480 11.671390 11.503197 29 C 9.392551 8.694767 3.763652 10.680792 10.061234 30 C 10.435021 9.928207 4.269689 11.759737 11.305438 31 C 11.782757 11.147585 5.704850 13.092455 12.514351 32 H 2.751608 3.851146 4.310073 3.981720 4.821373 33 H 4.138242 4.472316 3.619760 5.461278 5.724281 34 H 2.923682 4.160074 4.698859 4.202638 5.157653 35 H 4.564343 3.834103 4.110070 5.586221 4.990220 36 H 3.375644 3.006525 5.356521 4.162615 3.855310 37 H 4.557282 4.631808 4.321655 5.525745 5.585546 38 H 3.997464 2.872343 4.913088 5.045458 4.186703 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647435 1.082440 3.409956 41 H 3.839260 2.163305 8.902046 3.399868 1.083115 42 H 3.413515 4.633172 7.090612 4.060028 5.146648 43 H 7.572863 8.317718 2.212361 8.918026 9.575064 44 H 5.568942 4.711311 8.037567 6.063938 5.265370 45 H 9.262041 9.535398 2.740325 10.627928 10.875490 46 H 7.296821 6.558435 2.673269 8.561118 7.928198 47 H 11.252780 11.158091 4.654792 12.618400 12.535917 48 H 9.717890 8.765488 4.630823 10.952282 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887882 0.000000 23 C 4.793405 8.844297 0.000000 24 C 7.843042 2.537891 9.783422 0.000000 25 C 2.091290 7.716072 5.337618 8.015755 0.000000 26 C 8.968710 3.031557 11.090658 1.400534 9.218988 27 C 7.911961 3.763492 9.721625 1.400282 7.722868 28 C 9.999179 4.411651 12.189207 2.421701 10.038008 29 C 9.059756 4.946481 10.951976 2.422021 8.678129 30 C 10.041137 5.207927 12.127722 2.794162 9.793707 31 C 11.273142 6.619131 13.399419 4.229345 10.874299 32 H 4.832727 4.221099 4.846608 5.693979 5.970465 33 H 3.238948 3.841584 6.110542 4.617507 3.884539 34 H 2.644526 4.519298 5.146413 5.957429 4.136241 35 H 6.343432 4.880628 5.735270 4.918594 6.513558 36 H 6.019879 5.791771 4.337513 6.413345 6.495721 37 H 6.910557 4.657009 5.955658 5.393430 7.551915 38 H 3.704653 5.656247 5.087350 5.588752 3.184477 39 H 4.595821 7.261603 3.369154 7.389786 4.182811 40 H 4.722240 8.516214 2.161390 9.973722 6.026524 41 H 5.584024 9.420636 2.144255 9.811980 5.308916 42 H 1.080325 6.935654 4.875510 8.213689 3.150649 43 H 7.626903 1.079885 9.814549 2.942675 8.520657 44 H 3.135550 8.553149 5.900943 8.605808 1.080411 45 H 9.184368 2.744549 11.344311 2.162202 9.659415 46 H 7.222187 4.025527 8.807354 2.146585 6.913943 47 H 10.899311 5.074797 13.184724 3.404352 11.000544 48 H 9.327147 5.884775 11.093232 3.404991 8.707588 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803831 6.149353 8.073742 7.527821 8.391051 33 H 5.757612 4.828451 6.832273 6.067051 6.965630 34 H 7.023577 6.362717 8.230858 7.672811 8.517535 35 H 6.212410 4.762300 7.163776 5.942869 7.048831 36 H 7.669827 6.423072 8.738896 7.661754 8.736545 37 H 6.492488 5.654640 7.606930 6.901266 7.786382 38 H 6.948225 5.177914 7.789914 6.254272 7.489531 39 H 8.782824 6.971208 9.663832 8.044079 9.336604 40 H 11.151029 10.207430 12.381745 11.535256 12.558789 41 H 11.193725 9.449259 12.122590 10.524519 11.819422 42 H 9.271025 8.448614 10.383679 9.654021 10.558332 43 H 2.929450 4.299340 4.257880 5.300038 5.282877 44 H 9.812796 8.162381 10.524536 8.998540 10.153365 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280022 3.311359 0.000000 34 H 9.881843 2.593471 1.778241 0.000000 35 H 8.298174 3.058454 4.283883 4.731158 0.000000 36 H 10.024245 2.492571 4.743949 4.530545 1.775879 37 H 9.105275 2.474347 4.898135 4.856639 1.774418 38 H 8.656549 4.034875 2.572726 3.479121 3.481587 39 H 10.487011 4.307087 4.508509 4.617222 3.520244 40 H 13.918220 4.511743 6.141409 4.678046 6.461714 41 H 12.964776 5.797385 6.571418 6.157457 5.546199 42 H 11.838575 4.756456 3.632035 2.540595 6.742328 43 H 6.622789 5.156423 4.671933 5.293540 5.938731 44 H 11.138787 6.907504 4.774811 5.187907 7.120414 45 H 4.583627 6.828196 6.012219 7.076428 6.644678 46 H 4.597344 5.589872 4.283497 5.827767 3.960739 47 H 2.675814 8.947573 7.746812 9.088857 8.163849 48 H 2.675812 8.059998 6.517836 8.175886 6.188175 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980124 4.815741 0.000000 39 H 3.152714 4.691598 2.393511 0.000000 40 H 4.970391 6.179272 6.022937 4.948349 0.000000 41 H 4.520331 6.286954 4.733638 2.493933 4.298068 42 H 6.245938 7.042929 4.522035 5.253954 4.318942 43 H 6.830348 5.623619 6.644732 8.319429 9.355969 44 H 7.183448 8.308051 3.708319 4.557394 6.825459 45 H 7.949727 6.655154 7.500139 9.294538 11.201783 46 H 5.631611 5.100219 4.219376 5.944359 9.440630 47 H 9.706815 8.492881 8.836167 10.724667 13.291495 48 H 7.932180 7.348981 6.309697 8.009346 11.864030 41 42 43 44 45 41 H 0.000000 42 H 6.041778 0.000000 43 H 10.463839 7.606711 0.000000 44 H 5.539496 4.166573 9.360719 0.000000 45 H 11.637238 9.364785 2.295241 10.334952 0.000000 46 H 8.426134 7.828092 4.765987 7.323376 4.294927 47 H 13.175606 11.237209 4.714641 11.497329 2.454824 48 H 10.460086 10.014981 6.315970 8.904792 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833776 0.0627171 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234272755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8813105684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 3029 1925. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3448 3027. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000568 -0.000003501 -0.000002310 2 9 0.000000391 -0.000002303 -0.000000374 3 9 -0.000000345 0.000001997 0.000000457 4 8 -0.000000224 0.000001637 0.000000626 5 7 0.000000241 -0.000000900 0.000003393 6 7 -0.000000025 -0.000000380 -0.000001626 7 7 0.000000051 0.000000683 0.000004138 8 7 0.000000316 -0.000000831 0.000005669 9 7 -0.000000325 0.000001891 -0.000000581 10 6 -0.000000051 0.000000207 0.000000171 11 6 0.000000030 -0.000000392 -0.000001797 12 6 0.000000319 -0.000001399 0.000001517 13 6 -0.000000092 0.000000654 0.000000314 14 6 -0.000000276 0.000001190 -0.000003050 15 6 0.000000223 -0.000001207 -0.000001863 16 6 0.000000095 -0.000000581 -0.000000056 17 6 -0.000000441 0.000002425 0.000000543 18 6 0.000000223 -0.000001561 -0.000001833 19 6 0.000000003 -0.000000203 -0.000000016 20 6 -0.000000507 0.000002907 0.000000685 21 6 0.000000214 -0.000001650 0.000004103 22 6 0.000000491 -0.000003220 -0.000002123 23 6 -0.000000240 0.000001577 0.000000422 24 6 0.000000135 -0.000000782 -0.000001532 25 6 -0.000000025 0.000000656 0.000005568 26 6 0.000000285 -0.000001771 -0.000002021 27 6 -0.000000177 0.000000913 -0.000000811 28 6 0.000000152 -0.000001050 -0.000001877 29 6 -0.000000219 0.000001616 -0.000000548 30 6 -0.000000097 0.000000592 -0.000001024 31 6 -0.000000353 0.000001361 -0.000000742 32 1 0.000000199 -0.000001413 -0.000002170 33 1 0.000000289 -0.000001488 0.000001607 34 1 0.000000463 -0.000002558 0.000001108 35 1 -0.000000438 0.000002169 -0.000002730 36 1 -0.000000367 0.000001738 -0.000003046 37 1 -0.000000207 0.000000701 -0.000004441 38 1 -0.000000272 0.000001798 0.000001917 39 1 -0.000000585 0.000003417 0.000000807 40 1 0.000000213 -0.000001187 -0.000000189 41 1 -0.000000707 0.000004237 0.000000959 42 1 0.000000581 -0.000002881 0.000003721 43 1 0.000000726 -0.000004370 -0.000002321 44 1 -0.000000136 0.000001644 0.000006573 45 1 0.000000476 -0.000003100 -0.000002624 46 1 -0.000000320 0.000001663 -0.000000456 47 1 0.000000267 -0.000001861 -0.000002159 48 1 -0.000000520 0.000002919 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000062 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -2.27D-12 DEPred=-2.27D-12 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-8.14851436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987531D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92108 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84318 -0.00000 0.00000 0.00001 0.00001 -2.84316 D6 -0.75743 0.00000 0.00000 0.00001 0.00001 -0.75741 D7 1.35576 0.00000 0.00000 0.00001 0.00001 1.35577 D8 3.03744 0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00001 -0.00001 -1.02796 D11 1.05841 -0.00000 0.00000 -0.00001 -0.00001 1.05840 D12 3.12153 -0.00000 0.00000 -0.00001 -0.00001 3.12152 D13 1.97337 -0.00000 0.00000 -0.00002 -0.00002 1.97335 D14 -2.22346 -0.00000 0.00000 -0.00002 -0.00002 -2.22348 D15 -0.16034 -0.00000 0.00000 -0.00002 -0.00002 -0.16036 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13214 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11911 -0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00001 -0.00001 -0.92120 D31 1.25050 -0.00000 0.00000 -0.00001 -0.00001 1.25049 D32 -2.98703 -0.00000 0.00000 -0.00001 -0.00001 -2.98704 D33 -2.99200 -0.00000 0.00000 -0.00001 -0.00001 -2.99201 D34 -0.82031 -0.00000 0.00000 -0.00001 -0.00001 -0.82032 D35 1.22534 -0.00000 0.00000 -0.00001 -0.00001 1.22533 D36 1.17484 -0.00000 0.00000 -0.00001 -0.00001 1.17483 D37 -2.93666 -0.00000 0.00000 -0.00001 -0.00001 -2.93667 D38 -0.89101 0.00000 0.00000 -0.00001 -0.00001 -0.89101 D39 1.23015 -0.00000 0.00000 -0.00001 -0.00001 1.23014 D40 -0.85400 -0.00000 0.00000 -0.00001 -0.00001 -0.85401 D41 -2.96120 -0.00000 0.00000 -0.00001 -0.00001 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00001 -0.00001 -2.99825 D43 1.20080 0.00000 0.00000 -0.00001 -0.00001 1.20079 D44 -0.90640 -0.00000 0.00000 -0.00001 -0.00001 -0.90641 D45 -0.88803 -0.00000 0.00000 -0.00001 -0.00001 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00001 -0.00001 -2.97219 D47 1.20380 -0.00000 0.00000 -0.00001 -0.00001 1.20380 D48 -3.07156 -0.00000 0.00000 -0.00001 -0.00001 -3.07157 D49 0.06358 -0.00000 0.00000 -0.00001 -0.00001 0.06356 D50 1.14876 -0.00000 0.00000 -0.00001 -0.00001 1.14874 D51 -1.99929 -0.00000 0.00000 -0.00001 -0.00001 -1.99931 D52 -0.96994 -0.00000 0.00000 -0.00001 -0.00001 -0.96995 D53 2.16520 -0.00000 0.00000 -0.00001 -0.00001 2.16518 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02058 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03103 D63 1.92998 0.00000 0.00000 0.00000 0.00000 1.92998 D64 -1.22229 -0.00000 0.00000 -0.00000 -0.00000 -1.22229 D65 -2.17097 0.00000 0.00000 -0.00000 -0.00000 -2.17097 D66 0.95995 -0.00000 0.00000 -0.00000 -0.00000 0.95995 D67 -0.10477 -0.00000 0.00000 -0.00000 -0.00000 -0.10477 D68 3.02615 -0.00000 0.00000 -0.00000 -0.00000 3.02615 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92634 0.00000 0.00000 0.00001 0.00001 -2.92632 D90 0.21688 0.00000 0.00000 0.00001 0.00001 0.21690 D91 0.22992 0.00000 0.00000 0.00001 0.00001 0.22994 D92 -2.91004 0.00000 0.00000 0.00001 0.00001 -2.91003 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00620 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.805309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763220 -1.701224 2.596212 2 9 0 -3.549689 -1.000023 1.766473 3 9 0 -6.991840 -0.956915 -1.399056 4 8 0 -0.814826 0.236552 -1.265581 5 7 0 -2.119270 2.019140 0.700716 6 7 0 1.555793 -1.052653 0.249861 7 7 0 -1.848963 2.725793 -0.421534 8 7 0 -3.658866 3.572136 0.623469 9 7 0 8.633220 0.990153 -1.670547 10 6 0 -1.514164 -0.222340 -0.134543 11 6 0 -0.878703 -1.580812 0.288861 12 6 0 -1.367264 0.817534 1.004087 13 6 0 -2.998763 -0.433024 -0.467692 14 6 0 -0.818950 -2.561830 -0.886505 15 6 0 0.489521 -1.408340 0.897837 16 6 0 -3.943041 -0.806200 0.487303 17 6 0 -3.470909 -0.247397 -1.767007 18 6 0 2.659053 -0.984228 1.074825 19 6 0 -5.286128 -0.988536 0.208097 20 6 0 -4.810060 -0.419715 -2.100290 21 6 0 -3.203905 2.529744 1.300504 22 6 0 2.417621 -1.300309 2.383232 23 6 0 -5.695379 -0.787382 -1.100702 24 6 0 3.954109 -0.573976 0.498414 25 6 0 -2.799314 3.644601 -0.421965 26 6 0 5.152293 -0.726566 1.207332 27 6 0 3.990557 -0.017049 -0.785834 28 6 0 6.357732 -0.323910 0.655561 29 6 0 5.190598 0.387108 -1.349179 30 6 0 6.379804 0.236047 -0.627287 31 6 0 7.626010 0.652817 -1.204371 32 1 0 -1.530175 -1.997601 1.061729 33 1 0 -0.313124 1.081640 1.107647 34 1 0 -1.735329 0.429382 1.952653 35 1 0 -0.160352 -2.178853 -1.666800 36 1 0 -1.815112 -2.714644 -1.308410 37 1 0 -0.436373 -3.527035 -0.546632 38 1 0 -1.012745 1.183352 -1.366032 39 1 0 -2.758114 0.033509 -2.532417 40 1 0 -5.983026 -1.275086 0.985206 41 1 0 -5.163957 -0.273181 -3.113415 42 1 0 -3.613292 2.120616 2.212709 43 1 0 3.102540 -1.307126 3.218093 44 1 0 -2.866911 4.390575 -1.200580 45 1 0 5.152796 -1.174157 2.194895 46 1 0 3.064280 0.097102 -1.336167 47 1 0 7.280731 -0.446847 1.210479 48 1 0 5.210263 0.819976 -2.342878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755405 4.676627 0.000000 4 O 4.599854 4.266373 6.292668 0.000000 5 N 5.073733 3.506748 6.083410 2.957282 0.000000 6 N 2.560113 5.326239 8.705752 3.094907 4.810953 7 N 5.960602 4.643441 6.400552 2.824567 1.353465 8 N 7.159252 4.714130 5.975921 4.773174 2.188177 9 N 9.348029 12.813944 15.748246 9.486700 11.058831 10 C 3.851052 2.891715 5.669527 1.406735 2.467396 11 C 2.834481 3.107220 6.372500 2.392317 3.829920 12 C 3.663055 2.940701 6.368643 2.407098 1.449622 13 C 5.014814 2.369915 4.133590 2.419616 2.855134 14 C 3.920871 4.115151 6.398674 2.823944 5.019502 15 C 1.745042 4.151682 7.839022 3.014526 4.311875 16 C 5.234258 1.352246 3.588348 3.734389 3.369604 17 C 6.251332 3.613604 3.610506 2.745981 3.613001 18 C 2.534341 6.247167 9.962960 4.362985 5.656196 19 C 6.542601 2.333214 2.343800 4.864679 4.395199 20 C 7.400058 4.108181 2.353821 4.133923 4.586284 21 C 5.942898 3.577143 5.813163 4.189417 1.340483 22 C 1.715557 6.006609 10.146999 5.111212 5.867963 23 C 7.497719 3.587463 1.341107 4.989532 4.889809 24 C 3.981610 7.622104 11.115792 5.148919 6.606899 25 C 7.097809 5.188917 6.301264 4.032949 2.089257 26 C 4.705625 8.724213 12.422813 6.530651 7.789171 27 C 4.968943 8.020961 11.039585 4.835926 6.609530 28 C 6.079612 9.992409 13.521583 7.446509 8.794969 29 C 6.287203 9.382112 12.256455 6.007893 7.765293 30 C 6.759437 10.288478 13.446920 7.222889 8.785060 31 C 8.190472 11.681354 14.707504 8.451316 10.023307 32 H 2.775273 2.360140 6.080154 3.304472 4.075729 33 H 3.334468 3.904193 7.419199 2.568675 2.075250 34 H 3.346102 2.317275 6.386445 3.352841 2.059633 35 H 4.387982 4.966347 6.945074 2.534461 5.202464 36 H 4.787577 3.924741 5.467755 3.116403 5.151486 37 H 3.827543 4.629145 7.092693 3.850286 5.928582 38 H 5.212889 4.584299 6.350702 0.972467 2.488853 39 H 6.458478 4.491685 4.493315 2.328619 3.847596 40 H 6.949012 2.570441 2.608380 5.836213 5.085418 41 H 8.352879 5.191095 2.597628 4.752816 5.391887 42 H 5.823005 3.153024 5.825001 4.845576 2.128032 43 H 2.452440 6.815692 11.105729 6.150775 6.683452 44 H 8.043848 6.190972 6.756484 4.633701 3.130111 45 H 4.439283 8.714764 12.667117 7.041130 8.081625 46 H 4.898210 7.387465 10.111402 3.882254 5.891716 47 H 6.780241 10.858781 14.518131 8.493289 9.731442 48 H 7.108253 9.845604 12.366869 6.148386 8.026426 6 7 8 9 10 6 N 0.000000 7 N 5.130282 0.000000 8 N 6.980037 2.254789 0.000000 9 N 7.612555 10.698067 12.768106 0.000000 10 C 3.203407 2.980930 4.424068 10.334352 0.000000 11 C 2.491434 4.471343 5.864652 10.046184 1.558373 12 C 3.551157 2.430202 3.603351 10.353413 1.548998 13 C 4.652182 3.361889 4.203293 11.780293 1.536038 14 C 3.034526 5.407041 6.926088 10.127923 2.553818 15 C 1.297429 4.929534 6.487645 8.869566 2.546990 16 C 5.509473 4.205487 4.389662 12.885866 2.574302 17 C 5.475758 3.644293 4.509827 12.167612 2.548416 18 C 1.379286 6.027069 7.802582 6.864832 4.411211 19 C 6.842348 5.099684 4.860067 14.184243 3.864217 20 C 6.815270 4.634710 4.967795 13.523838 3.842662 21 C 6.049144 2.199935 1.323611 12.301016 3.533914 22 C 2.314163 6.502303 7.985060 7.766145 4.791674 23 C 7.380643 5.253436 5.111316 14.449675 4.328429 24 C 2.458216 6.738726 8.669675 5.389339 5.516002 25 C 6.440691 1.321883 1.355364 11.802876 4.085028 26 C 3.736027 7.974307 9.821215 4.831787 6.818835 27 C 2.841341 6.461881 8.566333 4.832338 5.546916 28 C 4.873836 8.821036 10.747671 3.509328 7.912100 29 C 4.223938 7.475654 9.609826 3.509784 6.841096 30 C 5.069637 8.599639 10.652172 2.595178 7.922603 31 C 6.470777 9.730631 11.798807 1.159995 9.244090 32 H 3.327950 4.961063 5.978743 10.940137 2.140765 33 H 2.963756 2.720374 4.198927 9.368234 2.164692 34 H 3.990916 3.305023 3.917094 10.997675 2.197736 35 H 2.808393 5.334571 7.110472 9.347166 2.829941 36 H 4.068590 5.512355 6.830461 11.091632 2.771302 37 H 3.275011 6.411624 7.883643 10.194395 3.500352 38 H 3.769378 1.992602 4.082446 9.652704 1.934930 39 H 5.246962 3.539883 4.826267 11.463877 2.713424 40 H 7.577862 5.922536 5.387777 15.027274 4.725764 41 H 7.554750 5.218166 5.569207 13.929823 4.711397 42 H 6.375095 3.227743 2.152829 12.897080 3.924967 43 H 3.356721 7.350422 8.732462 7.730764 5.807829 44 H 7.161900 2.101101 2.150393 12.001531 4.923956 45 H 4.091009 8.430892 10.131242 5.633758 7.126050 46 H 2.472439 5.646816 7.817719 5.649995 4.744269 47 H 5.836498 9.802063 11.669258 3.492063 8.899981 48 H 4.856355 7.560184 9.748593 3.492509 7.154095 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528204 0.000000 14 C 1.532140 3.910894 3.075517 0.000000 15 C 1.507526 2.900596 3.870922 2.495299 0.000000 16 C 3.166949 3.088398 1.393893 3.837907 4.492072 17 C 3.567089 3.638456 1.394848 3.628329 4.912656 18 C 3.672788 4.411642 5.890167 4.293268 2.217671 19 C 4.447775 4.387822 2.448943 4.860976 5.831817 20 C 4.744656 4.797998 2.438514 4.689445 6.168607 21 C 4.829768 2.528394 3.456384 6.032840 5.414060 22 C 3.915460 4.551116 6.182003 4.770536 2.436317 23 C 5.075508 5.073310 2.792492 5.193661 6.529375 24 C 4.941022 5.523497 7.021086 5.352724 3.585955 25 C 5.612393 3.475154 4.082756 6.531266 6.171752 26 C 6.160052 6.702998 8.326559 6.588481 4.722504 27 C 5.225899 5.710219 7.008912 5.442188 4.126463 28 C 7.353929 7.816645 9.424309 7.674049 5.972486 29 C 6.587283 6.980594 8.277395 6.710065 5.511156 30 C 7.538318 7.938298 9.403757 7.727702 6.302813 31 C 8.919024 9.261933 10.705491 9.041700 7.719917 32 H 1.093368 2.820433 2.635105 2.149375 2.110275 33 H 2.842347 1.091645 3.462449 4.184182 2.624549 34 H 2.746433 1.088995 2.863229 4.224681 3.072428 35 H 2.167554 4.191493 3.541519 1.090542 2.755610 36 H 2.171109 4.245526 2.704372 1.092563 3.447505 37 H 2.163675 4.706014 4.018082 1.092474 2.726287 38 H 3.224475 2.424247 2.713661 3.780726 3.754833 39 H 3.754707 3.880209 2.130412 3.633892 4.938897 40 H 5.160666 5.068004 3.424297 5.641515 6.474508 41 H 5.625725 5.705993 3.422495 5.392229 7.024282 42 H 4.987959 2.864162 3.752768 6.272063 5.569155 43 H 4.950313 5.421729 7.181570 5.813784 3.495954 44 H 6.467524 4.458264 4.880739 7.254566 7.021139 45 H 6.338558 6.920697 8.607355 6.861663 4.845961 46 H 4.582928 5.063043 6.147827 4.727747 3.726461 47 H 8.289247 8.742373 10.415587 8.629909 6.866058 48 H 7.054455 7.380112 8.513192 7.064633 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630575 6.796718 0.000000 19 C 1.383866 2.783046 7.992317 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512285 4.146496 6.839094 4.231702 4.779586 22 C 6.655577 7.280652 1.367525 8.011002 8.550836 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900571 7.769793 1.475712 9.254086 9.142632 25 C 4.684497 4.172269 7.311649 5.295959 4.835136 26 C 9.124137 9.134326 2.510018 10.489410 10.501571 27 C 8.073761 7.529226 2.484027 9.380222 8.907346 28 C 10.313430 10.123087 3.780480 11.671393 11.503194 29 C 9.392551 8.694762 3.763652 10.680791 10.061228 30 C 10.435024 9.928204 4.269689 11.759738 11.305433 31 C 11.782760 11.147581 5.704850 13.092456 12.514345 32 H 2.751603 3.851157 4.310073 3.981718 4.821383 33 H 4.138244 4.472313 3.619769 5.461280 5.724278 34 H 2.923680 4.160065 4.698880 4.202635 5.157644 35 H 4.564326 3.834104 4.110071 5.586204 4.990217 36 H 3.375622 3.006540 5.356520 4.162595 3.855320 37 H 4.557267 4.631819 4.321650 5.525732 5.585556 38 H 3.997475 2.872350 4.913073 5.045471 4.186713 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647436 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413505 4.633131 7.090638 4.060009 5.146600 43 H 7.572869 8.317721 2.212361 8.918033 9.575068 44 H 5.568975 4.711310 8.037552 6.063977 5.265377 45 H 9.262047 9.535400 2.740325 10.627932 10.875491 46 H 7.296817 6.558430 2.673268 8.561114 7.928191 47 H 11.252785 11.158090 4.654792 12.618405 12.535915 48 H 9.717888 8.765482 4.630822 10.952279 10.099632 21 22 23 24 25 21 C 0.000000 22 C 6.887900 0.000000 23 C 4.793387 8.844301 0.000000 24 C 7.843060 2.537891 9.783421 0.000000 25 C 2.091291 7.716066 5.337636 8.015748 0.000000 26 C 8.968739 3.031559 11.090658 1.400534 9.218989 27 C 7.911969 3.763491 9.721622 1.400282 7.722852 28 C 9.999210 4.411652 12.189207 2.421701 10.038010 29 C 9.059767 4.946480 10.951971 2.422021 8.678115 30 C 10.041160 5.207927 12.127720 2.794162 9.793703 31 C 11.273168 6.619132 13.399415 4.229345 10.874296 32 H 4.832726 4.221100 4.846613 5.693979 5.970469 33 H 3.238952 3.841584 6.110541 4.617522 3.884536 34 H 2.644529 4.519317 5.146405 5.957453 4.136243 35 H 6.343421 4.880629 5.735258 4.918594 6.513552 36 H 6.019866 5.791769 4.337506 6.413344 6.495725 37 H 6.910551 4.657005 5.955656 5.393423 7.551914 38 H 3.704642 5.656232 5.087363 5.588738 3.184469 39 H 4.595781 7.261605 3.369154 7.389784 4.182785 40 H 4.722252 8.516219 2.161390 9.973724 6.026564 41 H 5.583984 9.420639 2.144255 9.811978 5.308904 42 H 1.080325 6.935684 4.875472 8.213719 3.150650 43 H 7.626924 1.079885 9.814555 2.942675 8.520651 44 H 3.135550 8.553136 5.900970 8.605792 1.080411 45 H 9.184404 2.744552 11.344314 2.162202 9.659422 46 H 7.222183 4.025524 8.807349 2.146585 6.913918 47 H 10.899348 5.074799 13.184724 3.404352 11.000551 48 H 9.327152 5.884774 11.093225 3.404991 8.707568 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454139 1.435183 32 H 6.803830 6.149354 8.073741 7.527822 8.391050 33 H 5.757632 4.828464 6.832297 6.067069 6.965653 34 H 7.023607 6.362735 8.230889 7.672832 8.517562 35 H 6.212404 4.762304 7.163770 5.942870 7.048827 36 H 7.669820 6.423076 8.738889 7.661756 8.736541 37 H 6.492473 5.654638 7.606915 6.901261 7.786371 38 H 6.948214 5.177898 7.789904 6.254259 7.489520 39 H 8.782822 6.971203 9.663830 8.044073 9.336599 40 H 11.151033 10.207429 12.381749 11.535255 12.558791 41 H 11.193723 9.449253 12.122586 10.524511 11.819415 42 H 9.271068 8.448633 10.383724 9.654044 10.558368 43 H 2.929453 4.299338 4.257882 5.300037 5.282878 44 H 9.812787 8.162355 10.524526 8.998515 10.153349 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280047 3.311350 0.000000 34 H 9.881872 2.593469 1.778241 0.000000 35 H 8.298170 3.058453 4.283889 4.731161 0.000000 36 H 10.024240 2.492569 4.743951 4.530541 1.775879 37 H 9.105262 2.474348 4.898134 4.856640 1.774418 38 H 8.656540 4.034875 2.572723 3.479119 3.481588 39 H 10.487005 4.307102 4.508505 4.617213 3.520257 40 H 13.918222 4.511736 6.141411 4.678044 6.461692 41 H 12.964767 5.797398 6.571414 6.157445 5.546201 42 H 11.838613 4.756452 3.632043 2.540599 6.742315 43 H 6.622790 5.156423 4.671931 5.293560 5.938732 44 H 11.138771 6.907509 4.774808 5.187909 7.120408 45 H 4.583627 6.828193 6.012238 7.076460 6.644670 46 H 4.597344 5.589875 4.283504 5.827778 3.960750 47 H 2.675814 8.947571 7.746837 9.088891 8.163840 48 H 2.675812 8.059999 6.517853 8.175904 6.188179 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980136 4.815741 0.000000 39 H 3.152744 4.691620 2.393513 0.000000 40 H 4.970363 6.179252 6.022951 4.948349 0.000000 41 H 4.520348 6.286970 4.733646 2.493933 4.298068 42 H 6.245916 7.042921 4.522023 5.253909 4.318935 43 H 6.830346 5.623615 6.644716 8.319430 9.355977 44 H 7.183456 8.308051 3.708313 4.557373 6.825508 45 H 7.949716 6.655135 7.500129 9.294538 11.201788 46 H 5.631621 5.100226 4.219356 5.944353 9.440626 47 H 9.706805 8.492861 8.836159 10.724664 13.291500 48 H 7.932185 7.348980 6.309683 8.009338 11.864028 41 42 43 44 45 41 H 0.000000 42 H 6.041724 0.000000 43 H 10.463843 7.606747 0.000000 44 H 5.539493 4.166574 9.360705 0.000000 45 H 11.637238 9.364835 2.295248 10.334950 0.000000 46 H 8.426127 7.828096 4.765984 7.323341 4.294927 47 H 13.175602 11.237262 4.714645 11.497325 2.454825 48 H 10.460075 10.014996 6.315968 8.904761 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627171 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9230627264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8809460224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1630 980. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000477 -0.000003388 -0.000002333 2 9 0.000000352 -0.000002243 -0.000000368 3 9 -0.000000258 0.000002013 0.000000508 4 8 -0.000000392 0.000001705 0.000000707 5 7 0.000000082 -0.000001110 0.000002991 6 7 0.000000201 -0.000000477 -0.000001579 7 7 -0.000000041 0.000000474 0.000004122 8 7 0.000000188 -0.000000898 0.000005634 9 7 -0.000000456 0.000001977 -0.000000532 10 6 0.000000002 0.000000195 0.000000134 11 6 0.000000028 -0.000000442 -0.000001762 12 6 0.000000278 -0.000001217 0.000001531 13 6 -0.000000108 0.000000747 -0.000000016 14 6 -0.000000268 0.000001107 -0.000003171 15 6 0.000000093 -0.000001251 -0.000001733 16 6 0.000000037 -0.000000549 0.000000068 17 6 -0.000000277 0.000002402 0.000000773 18 6 0.000000136 -0.000001498 -0.000001803 19 6 0.000000202 -0.000000123 0.000000180 20 6 -0.000000516 0.000002828 0.000000682 21 6 0.000000607 -0.000001429 0.000004383 22 6 0.000000607 -0.000003290 -0.000002197 23 6 -0.000000404 0.000001616 0.000000195 24 6 0.000000134 -0.000000806 -0.000001528 25 6 0.000000069 0.000000633 0.000005694 26 6 0.000000298 -0.000001773 -0.000002067 27 6 -0.000000149 0.000000956 -0.000000946 28 6 0.000000068 -0.000001140 -0.000001624 29 6 -0.000000452 0.000001541 -0.000000531 30 6 -0.000000191 0.000000688 -0.000001102 31 6 -0.000000021 0.000001294 -0.000000825 32 1 0.000000226 -0.000001374 -0.000002158 33 1 0.000000312 -0.000001473 0.000001659 34 1 0.000000436 -0.000002568 0.000001051 35 1 -0.000000428 0.000002177 -0.000002719 36 1 -0.000000353 0.000001741 -0.000003052 37 1 -0.000000220 0.000000698 -0.000004453 38 1 -0.000000328 0.000001769 0.000001898 39 1 -0.000000547 0.000003358 0.000000768 40 1 0.000000160 -0.000001157 -0.000000189 41 1 -0.000000722 0.000004207 0.000000924 42 1 0.000000552 -0.000002836 0.000003758 43 1 0.000000733 -0.000004359 -0.000002341 44 1 -0.000000159 0.000001609 0.000006576 45 1 0.000000476 -0.000003092 -0.000002588 46 1 -0.000000263 0.000001634 -0.000000447 47 1 0.000000304 -0.000001821 -0.000002133 48 1 -0.000000500 0.000002944 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006576 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000061 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -1.14D-11 DEPred=-1.81D-11 R= 6.30D-01 Trust test= 6.30D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-7.48774270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987537D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92108 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84316 0.00000 0.00000 -0.00002 -0.00002 -2.84318 D6 -0.75741 -0.00000 0.00000 -0.00002 -0.00002 -0.75743 D7 1.35577 -0.00000 0.00000 -0.00002 -0.00002 1.35575 D8 3.03743 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02796 0.00000 0.00000 0.00001 0.00001 -1.02795 D11 1.05840 0.00000 0.00000 0.00001 0.00001 1.05841 D12 3.12152 0.00000 0.00000 0.00001 0.00001 3.12154 D13 1.97335 0.00000 0.00000 0.00003 0.00003 1.97338 D14 -2.22348 0.00000 0.00000 0.00003 0.00003 -2.22345 D15 -0.16036 0.00000 0.00000 0.00003 0.00003 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13214 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11912 -0.00000 0.00000 -0.00001 -0.00001 0.11911 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13411 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92120 0.00000 0.00000 0.00001 0.00001 -0.92119 D31 1.25049 0.00000 0.00000 0.00001 0.00001 1.25050 D32 -2.98704 0.00000 0.00000 0.00001 0.00001 -2.98703 D33 -2.99201 0.00000 0.00000 0.00001 0.00001 -2.99200 D34 -0.82032 0.00000 0.00000 0.00001 0.00001 -0.82031 D35 1.22533 0.00000 0.00000 0.00001 0.00001 1.22534 D36 1.17483 0.00000 0.00000 0.00001 0.00001 1.17484 D37 -2.93667 0.00000 0.00000 0.00001 0.00001 -2.93666 D38 -0.89101 -0.00000 0.00000 0.00001 0.00001 -0.89101 D39 1.23014 0.00000 0.00000 0.00001 0.00001 1.23015 D40 -0.85401 -0.00000 0.00000 0.00001 0.00001 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00001 0.00001 -2.96120 D42 -2.99825 0.00000 0.00000 0.00001 0.00001 -2.99824 D43 1.20079 -0.00000 0.00000 0.00001 0.00001 1.20080 D44 -0.90641 -0.00000 0.00000 0.00001 0.00001 -0.90640 D45 -0.88804 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97219 0.00000 0.00000 0.00001 0.00001 -2.97218 D47 1.20380 0.00000 0.00000 0.00001 0.00001 1.20380 D48 -3.07157 0.00000 0.00000 0.00002 0.00002 -3.07156 D49 0.06356 0.00000 0.00000 0.00002 0.00002 0.06358 D50 1.14874 0.00000 0.00000 0.00001 0.00001 1.14876 D51 -1.99931 0.00000 0.00000 0.00002 0.00002 -1.99929 D52 -0.96995 0.00000 0.00000 0.00001 0.00001 -0.96994 D53 2.16518 0.00000 0.00000 0.00002 0.00002 2.16520 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02058 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03103 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92998 -0.00000 0.00000 -0.00000 -0.00000 1.92998 D64 -1.22229 0.00000 0.00000 0.00000 0.00000 -1.22229 D65 -2.17097 -0.00000 0.00000 -0.00000 -0.00000 -2.17097 D66 0.95995 0.00000 0.00000 0.00000 0.00000 0.95995 D67 -0.10477 0.00000 0.00000 0.00000 0.00000 -0.10476 D68 3.02615 0.00000 0.00000 0.00000 0.00000 3.02615 D69 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92632 -0.00000 0.00000 0.00001 0.00001 -2.92631 D90 0.21690 -0.00000 0.00000 0.00001 0.00001 0.21690 D91 0.22994 -0.00000 0.00000 0.00001 0.00001 0.22994 D92 -2.91003 0.00000 0.00000 0.00001 0.00001 -2.91002 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.980170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701232 2.596206 2 9 0 -3.549688 -0.999984 1.766481 3 9 0 -6.991845 -0.956907 -1.399042 4 8 0 -0.814830 0.236544 -1.265596 5 7 0 -2.119264 2.019137 0.700707 6 7 0 1.555792 -1.052660 0.249857 7 7 0 -1.848982 2.725780 -0.421555 8 7 0 -3.658851 3.572143 0.623490 9 7 0 8.633218 0.990180 -1.670524 10 6 0 -1.514162 -0.222343 -0.134552 11 6 0 -0.878704 -1.580817 0.288852 12 6 0 -1.367253 0.817533 1.004073 13 6 0 -2.998763 -0.433024 -0.467694 14 6 0 -0.818950 -2.561835 -0.886515 15 6 0 0.489519 -1.408347 0.897831 16 6 0 -3.943042 -0.806179 0.487309 17 6 0 -3.470911 -0.247418 -1.767012 18 6 0 2.659051 -0.984235 1.074822 19 6 0 -5.286130 -0.988510 0.208109 20 6 0 -4.810063 -0.419734 -2.100290 21 6 0 -3.203877 2.529754 1.300522 22 6 0 2.417618 -1.300319 2.383228 23 6 0 -5.695383 -0.787377 -1.100693 24 6 0 3.954107 -0.573980 0.498414 25 6 0 -2.799327 3.644594 -0.421967 26 6 0 5.152290 -0.726577 1.207333 27 6 0 3.990557 -0.017041 -0.785828 28 6 0 6.357730 -0.323914 0.655567 29 6 0 5.190598 0.387124 -1.349167 30 6 0 6.379803 0.236056 -0.627276 31 6 0 7.626009 0.652834 -1.204353 32 1 0 -1.530178 -1.997604 1.061719 33 1 0 -0.313112 1.081640 1.107623 34 1 0 -1.735308 0.429384 1.952644 35 1 0 -0.160348 -2.178860 -1.666806 36 1 0 -1.815112 -2.714644 -1.308424 37 1 0 -0.436380 -3.527042 -0.546641 38 1 0 -1.012760 1.183340 -1.366055 39 1 0 -2.758114 0.033471 -2.532428 40 1 0 -5.983029 -1.275043 0.985224 41 1 0 -5.163961 -0.273216 -3.113417 42 1 0 -3.613242 2.120635 2.212741 43 1 0 3.102535 -1.307137 3.218090 44 1 0 -2.866940 4.390562 -1.200586 45 1 0 5.152792 -1.174178 2.194891 46 1 0 3.064280 0.097115 -1.336160 47 1 0 7.280729 -0.446856 1.210485 48 1 0 5.210264 0.820001 -2.342862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755397 4.676626 0.000000 4 O 4.599860 4.266373 6.292666 0.000000 5 N 5.073731 3.506719 6.083406 2.957285 0.000000 6 N 2.560113 5.326242 8.705753 3.094914 4.810950 7 N 5.960611 4.643406 6.400523 2.824566 1.353465 8 N 7.159243 4.714094 5.975933 4.773188 2.188177 9 N 9.348028 12.813936 15.748251 9.486703 11.058813 10 C 3.851052 2.891716 5.669526 1.406734 2.467395 11 C 2.834481 3.107235 6.372499 2.392318 3.829919 12 C 3.663053 2.940690 6.368645 2.407098 1.449622 13 C 5.014810 2.369916 4.133589 2.419614 2.855131 14 C 3.920871 4.115179 6.398680 2.823941 5.019501 15 C 1.745041 4.151687 7.839019 3.014532 4.311873 16 C 5.234254 1.352246 3.588348 3.734388 3.369586 17 C 6.251325 3.613604 3.610506 2.745979 3.613012 18 C 2.534341 6.247166 9.962958 4.362993 5.656191 19 C 6.542595 2.333214 2.343800 4.864677 4.395183 20 C 7.400050 4.108181 2.353821 4.133921 4.586291 21 C 5.942883 3.577115 5.813188 4.189430 1.340483 22 C 1.715558 6.006606 10.146993 5.111220 5.867960 23 C 7.497712 3.587464 1.341106 4.989529 4.889804 24 C 3.981610 7.622100 11.115792 5.148926 6.606891 25 C 7.097811 5.188877 6.301245 4.032958 2.089256 26 C 4.705624 8.724209 12.422812 6.530658 7.789166 27 C 4.968942 8.020957 11.039589 4.835930 6.609517 28 C 6.079612 9.992404 13.521584 7.446516 8.794962 29 C 6.287202 9.382107 12.256460 6.007896 7.765277 30 C 6.759436 10.288472 13.446923 7.222893 8.785047 31 C 8.190471 11.681347 14.707509 8.451320 10.023292 32 H 2.775273 2.360160 6.080148 3.304471 4.075728 33 H 3.334477 3.904187 7.419199 2.568672 2.075251 34 H 3.346089 2.317266 6.386453 3.352840 2.059632 35 H 4.387980 4.966371 6.945086 2.534461 5.202466 36 H 4.787579 3.924775 5.467762 3.116393 5.151485 37 H 3.827544 4.629173 7.092694 3.850286 5.928581 38 H 5.212903 4.584288 6.350685 0.972467 2.488858 39 H 6.458470 4.491685 4.493315 2.328617 3.847617 40 H 6.949008 2.570441 2.608379 5.836212 5.085396 41 H 8.352870 5.191096 2.597629 4.752814 5.391901 42 H 5.822980 3.153007 5.825049 4.845590 2.128032 43 H 2.452441 6.815686 11.105722 6.150783 6.683449 44 H 8.043855 6.190930 6.756452 4.633708 3.130110 45 H 4.439282 8.714760 12.667114 7.041138 8.081624 46 H 4.898209 7.387461 10.111407 3.882256 5.891699 47 H 6.780240 10.858775 14.518131 8.493296 9.731436 48 H 7.108252 9.845598 12.366877 6.148388 8.026407 6 7 8 9 10 6 N 0.000000 7 N 5.130291 0.000000 8 N 6.980036 2.254789 0.000000 9 N 7.612556 10.698072 12.768085 0.000000 10 C 3.203407 2.980923 4.424075 10.334347 0.000000 11 C 2.491434 4.471341 5.864656 10.046185 1.558374 12 C 3.551149 2.430203 3.603351 10.353390 1.548998 13 C 4.652183 3.361869 4.203303 11.780292 1.536037 14 C 3.034527 5.407035 6.926098 10.127930 2.553819 15 C 1.297429 4.929541 6.487643 8.869566 2.546990 16 C 5.509475 4.205454 4.389648 12.885862 2.574302 17 C 5.475757 3.644284 4.509863 12.167616 2.548415 18 C 1.379286 6.027082 7.802575 6.864831 4.411210 19 C 6.842350 5.099648 4.860055 14.184242 3.864217 20 C 6.815270 4.634696 4.967831 13.523844 3.842662 21 C 6.049136 2.199935 1.323611 12.300985 3.533924 22 C 2.314163 6.502319 7.985050 7.766143 4.791674 23 C 7.380644 5.253408 5.111329 14.449678 4.328429 24 C 2.458217 6.738739 8.669666 5.389338 5.516000 25 C 6.440699 1.321883 1.355364 11.802876 4.085029 26 C 3.736026 7.974325 9.821205 4.831787 6.818834 27 C 2.841343 6.461886 8.566321 4.832337 5.546912 28 C 4.873836 8.821052 10.747659 3.509329 7.912098 29 C 4.223939 7.475658 9.609811 3.509784 6.841092 30 C 5.069638 8.599648 10.652158 2.595178 7.922600 31 C 6.470778 9.730639 11.798790 1.159995 9.244086 32 H 3.327950 4.961057 5.978743 10.940138 2.140764 33 H 2.963748 2.720382 4.198924 9.368206 2.164692 34 H 3.990899 3.305023 3.917091 10.997643 2.197735 35 H 2.808391 5.334570 7.110487 9.347172 2.829943 36 H 4.068590 5.512340 6.830473 11.091637 2.771301 37 H 3.275016 6.411620 7.883651 10.194411 3.500352 38 H 3.769393 1.992604 4.082459 9.652714 1.934929 39 H 5.246959 3.539891 4.826318 11.463883 2.713423 40 H 7.577865 5.922495 5.387751 15.027272 4.725764 41 H 7.554748 5.218158 5.569256 13.929833 4.711396 42 H 6.375079 3.227743 2.152829 12.897033 3.924981 43 H 3.356721 7.350439 8.732448 7.730761 5.807829 44 H 7.161913 2.101101 2.150392 12.001544 4.923954 45 H 4.091007 8.430914 10.131235 5.633759 7.126049 46 H 2.472441 5.646815 7.817706 5.649994 4.744264 47 H 5.836497 9.802081 11.669247 3.492064 8.899979 48 H 4.856357 7.560183 9.748576 3.492508 7.154091 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532141 3.910894 3.075521 0.000000 15 C 1.507526 2.900592 3.870921 2.495299 0.000000 16 C 3.166957 3.088393 1.393893 3.837925 4.492074 17 C 3.567081 3.638463 1.394848 3.628319 4.912652 18 C 3.672788 4.411632 5.890166 4.293269 2.217671 19 C 4.447780 4.387818 2.448943 4.860992 5.831818 20 C 4.744649 4.798004 2.438514 4.689438 6.168602 21 C 4.829772 2.528393 3.456402 6.032851 5.414054 22 C 3.915460 4.551110 6.182001 4.770536 2.436317 23 C 5.075507 5.073311 2.792492 5.193666 6.529373 24 C 4.941022 5.523484 7.021085 5.352726 3.585955 25 C 5.612395 3.475155 4.082748 6.531268 6.171757 26 C 6.160051 6.702987 8.326558 6.588482 4.722503 27 C 5.225900 5.710200 7.008912 5.442194 4.126464 28 C 7.353928 7.816631 9.424308 7.674051 5.972486 29 C 6.587284 6.980573 8.277395 6.710073 5.511157 30 C 7.538318 7.938280 9.403756 7.727707 6.302813 31 C 8.919024 9.261913 10.705491 9.041707 7.719918 32 H 1.093368 2.820437 2.635101 2.149376 2.110275 33 H 2.842351 1.091645 3.462449 4.184181 2.624550 34 H 2.746431 1.088995 2.863233 4.224681 3.072416 35 H 2.167554 4.191491 3.541528 1.090542 2.755609 36 H 2.171109 4.245527 2.704376 1.092563 3.447506 37 H 2.163675 4.706015 4.018083 1.092474 2.726290 38 H 3.224477 2.424251 2.713650 3.780722 3.754845 39 H 3.754694 3.880218 2.130412 3.633868 4.938890 40 H 5.160675 5.067999 3.424297 5.641538 6.474510 41 H 5.625716 5.706002 3.422494 5.392215 7.024277 42 H 4.987965 2.864162 3.752798 6.272080 5.569143 43 H 4.950313 5.421724 7.181567 5.813785 3.495954 44 H 6.467524 4.458264 4.880726 7.254566 7.021148 45 H 6.338556 6.920690 8.607353 6.861659 4.845959 46 H 4.582929 5.063020 6.147826 4.727756 3.726463 47 H 8.289247 8.742360 10.415586 8.629910 6.866057 48 H 7.054457 7.380088 8.513193 7.064643 6.144351 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630573 6.796716 0.000000 19 C 1.383865 2.783045 7.992316 0.000000 20 C 2.756218 1.390718 8.135580 2.424634 0.000000 21 C 3.512282 4.146535 6.839078 4.231705 4.779627 22 C 6.655574 7.280649 1.367525 8.010998 8.550832 23 C 2.364911 2.384075 8.635287 1.385967 1.384972 24 C 7.900569 7.769793 1.475712 9.254085 9.142633 25 C 4.684468 4.172281 7.311657 5.295926 4.835141 26 C 9.124135 9.134326 2.510018 10.489408 10.501572 27 C 8.073760 7.529229 2.484028 9.380223 8.907350 28 C 10.313427 10.123088 3.780479 11.671391 11.503197 29 C 9.392549 8.694766 3.763652 10.680791 10.061233 30 C 10.435021 9.928207 4.269689 11.759737 11.305438 31 C 11.782757 11.147585 5.704849 13.092455 12.514351 32 H 2.751609 3.851144 4.310073 3.981720 4.821371 33 H 4.138241 4.472316 3.619761 5.461278 5.724281 34 H 2.923680 4.160074 4.698860 4.202637 5.157654 35 H 4.564345 3.834102 4.110069 5.586223 4.990219 36 H 3.375646 3.006523 5.356520 4.162617 3.855308 37 H 4.557283 4.631805 4.321655 5.525746 5.585544 38 H 3.997461 2.872341 4.913091 5.045455 4.186700 39 H 3.350802 1.082976 6.587386 3.865986 2.145374 40 H 2.151581 3.865431 8.647436 1.082440 3.409956 41 H 3.839261 2.163305 8.902045 3.399868 1.083115 42 H 3.413521 4.633181 7.090610 4.060036 5.146658 43 H 7.572864 8.317718 2.212360 8.918027 9.575064 44 H 5.568940 4.711313 8.037568 6.063935 5.265371 45 H 9.262044 9.535398 2.740325 10.627929 10.875489 46 H 7.296817 6.558433 2.673269 8.561115 7.928197 47 H 11.252782 11.158092 4.654792 12.618402 12.535917 48 H 9.717887 8.765488 4.630823 10.952280 10.099640 21 22 23 24 25 21 C 0.000000 22 C 6.887882 0.000000 23 C 4.793411 8.844297 0.000000 24 C 7.843040 2.537891 9.783422 0.000000 25 C 2.091290 7.716073 5.337619 8.015756 0.000000 26 C 8.968719 3.031558 11.090658 1.400534 9.219000 27 C 7.911947 3.763490 9.721624 1.400282 7.722855 28 C 9.999186 4.411651 12.189207 2.421700 10.038019 29 C 9.059742 4.946479 10.951975 2.422021 8.678117 30 C 10.041134 5.207926 12.127722 2.794161 9.793707 31 C 11.273139 6.619130 13.399419 4.229344 10.874299 32 H 4.832729 4.221099 4.846608 5.693979 5.970466 33 H 3.238946 3.841585 6.110542 4.617507 3.884539 34 H 2.644526 4.519299 5.146413 5.957429 4.136241 35 H 6.343435 4.880627 5.735270 4.918593 6.513560 36 H 6.019882 5.791771 4.337513 6.413345 6.495721 37 H 6.910560 4.657008 5.955657 5.393430 7.551916 38 H 3.704654 5.656251 5.087347 5.588755 3.184478 39 H 4.595828 7.261602 3.369154 7.389785 4.182817 40 H 4.722243 8.516215 2.161390 9.973723 6.026522 41 H 5.584033 9.420635 2.144255 9.811980 5.308920 42 H 1.080325 6.935651 4.875519 8.213686 3.150649 43 H 7.626902 1.079885 9.814550 2.942674 8.520658 44 H 3.135550 8.553151 5.900942 8.605810 1.080411 45 H 9.184386 2.744552 11.344311 2.162202 9.659437 46 H 7.222161 4.025524 8.807352 2.146585 6.913916 47 H 10.899324 5.074798 13.184725 3.404352 11.000563 48 H 9.327125 5.884773 11.093231 3.404991 8.707566 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803829 6.149355 8.073741 7.527823 8.391051 33 H 5.757622 4.828438 6.832281 6.067041 6.965629 34 H 7.023585 6.362708 8.230864 7.672803 8.517534 35 H 6.212401 4.762310 7.163769 5.942877 7.048831 36 H 7.669820 6.423080 8.738890 7.661761 8.736545 37 H 6.492477 5.654652 7.606922 6.901276 7.786383 38 H 6.948234 5.177910 7.789922 6.254269 7.489534 39 H 8.782823 6.971207 9.663832 8.044078 9.336604 40 H 11.151030 10.207429 12.381747 11.535255 12.558789 41 H 11.193724 9.449258 12.122589 10.524519 11.819422 42 H 9.271031 8.448599 10.383684 9.654007 10.558327 43 H 2.929452 4.299336 4.257880 5.300034 5.282875 44 H 9.812810 8.162368 10.524549 8.998528 10.153367 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147714 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280021 3.311359 0.000000 34 H 9.881842 2.593472 1.778241 0.000000 35 H 8.298175 3.058454 4.283883 4.731158 0.000000 36 H 10.024245 2.492571 4.743950 4.530546 1.775879 37 H 9.105277 2.474347 4.898136 4.856639 1.774418 38 H 8.656553 4.034875 2.572729 3.479122 3.481587 39 H 10.487011 4.307085 4.508510 4.617223 3.520242 40 H 13.918221 4.511743 6.141408 4.678045 6.461716 41 H 12.964776 5.797383 6.571419 6.157457 5.546198 42 H 11.838570 4.756459 3.632032 2.540594 6.742332 43 H 6.622787 5.156424 4.671934 5.293541 5.938730 44 H 11.138788 6.907504 4.774812 5.187907 7.120415 45 H 4.583627 6.828192 6.012236 7.076441 6.644663 46 H 4.597344 5.589876 4.283472 5.827750 3.960759 47 H 2.675814 8.947571 7.746825 9.088867 8.163838 48 H 2.675812 8.060001 6.517820 8.175874 6.188189 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980122 4.815740 0.000000 39 H 3.152709 4.691594 2.393509 0.000000 40 H 4.970393 6.179274 6.022934 4.948349 0.000000 41 H 4.520327 6.286950 4.733635 2.493933 4.298068 42 H 6.245943 7.042933 4.522037 5.253963 4.318949 43 H 6.830348 5.623619 6.644735 8.319428 9.355971 44 H 7.183448 8.308051 3.708320 4.557399 6.825456 45 H 7.949713 6.655134 7.500151 9.294536 11.201785 46 H 5.631627 5.100243 4.219363 5.944357 9.440627 47 H 9.706805 8.492868 8.836178 10.724667 13.291497 48 H 7.932192 7.348998 6.309690 8.009345 11.864028 41 42 43 44 45 41 H 0.000000 42 H 6.041789 0.000000 43 H 10.463838 7.606708 0.000000 44 H 5.539499 4.166573 9.360721 0.000000 45 H 11.637236 9.364800 2.295249 10.334975 0.000000 46 H 8.426134 7.828067 4.765981 7.323348 4.294927 47 H 13.175605 11.237221 4.714643 11.497350 2.454825 48 H 10.460087 10.014960 6.315965 8.904769 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833776 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234112841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8812945821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2791 2491. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2246 2122. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000664 -0.000003590 -0.000002278 2 9 0.000000393 -0.000002269 -0.000000365 3 9 -0.000000479 0.000002012 0.000000417 4 8 -0.000000179 0.000001687 0.000000578 5 7 0.000000397 -0.000000762 0.000003306 6 7 -0.000000102 -0.000000468 -0.000001679 7 7 -0.000000097 0.000000541 0.000004570 8 7 0.000000158 -0.000000417 0.000005572 9 7 -0.000000368 0.000001851 -0.000000546 10 6 -0.000000186 0.000000188 0.000000336 11 6 0.000000005 -0.000000315 -0.000001829 12 6 0.000000178 -0.000001248 0.000001451 13 6 -0.000000199 0.000000568 0.000000442 14 6 -0.000000265 0.000001207 -0.000002985 15 6 0.000000253 -0.000001155 -0.000001969 16 6 0.000000233 -0.000000535 -0.000000317 17 6 -0.000000401 0.000002393 0.000000597 18 6 0.000000283 -0.000001570 -0.000001736 19 6 -0.000000105 -0.000000187 -0.000000101 20 6 -0.000000495 0.000002899 0.000000632 21 6 0.000000559 -0.000002128 0.000004033 22 6 0.000000455 -0.000003149 -0.000002103 23 6 -0.000000083 0.000001515 0.000000644 24 6 0.000000085 -0.000000799 -0.000001604 25 6 0.000000003 0.000000593 0.000005359 26 6 0.000000244 -0.000001751 -0.000002030 27 6 -0.000000208 0.000000831 -0.000000699 28 6 0.000000195 -0.000001010 -0.000001896 29 6 -0.000000209 0.000001623 -0.000000595 30 6 -0.000000176 0.000000503 -0.000000893 31 6 -0.000000167 0.000001493 -0.000000860 32 1 0.000000214 -0.000001447 -0.000002175 33 1 0.000000259 -0.000001521 0.000001584 34 1 0.000000527 -0.000002551 0.000001066 35 1 -0.000000442 0.000002165 -0.000002723 36 1 -0.000000369 0.000001738 -0.000003047 37 1 -0.000000197 0.000000688 -0.000004445 38 1 -0.000000210 0.000001811 0.000001900 39 1 -0.000000624 0.000003425 0.000000816 40 1 0.000000233 -0.000001178 -0.000000194 41 1 -0.000000720 0.000004243 0.000000945 42 1 0.000000509 -0.000002887 0.000003801 43 1 0.000000685 -0.000004358 -0.000002328 44 1 -0.000000162 0.000001686 0.000006588 45 1 0.000000479 -0.000003066 -0.000002609 46 1 -0.000000327 0.000001638 -0.000000479 47 1 0.000000258 -0.000001828 -0.000002160 48 1 -0.000000499 0.000002890 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006588 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000069 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 2.09D-11 DEPred=-1.98D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-9.01535002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92108 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00000 0.00002 0.00002 -2.84316 D6 -0.75743 0.00000 0.00000 0.00002 0.00002 -0.75741 D7 1.35575 0.00000 0.00000 0.00002 0.00002 1.35577 D8 3.03744 -0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00002 -0.00002 -1.02796 D11 1.05841 -0.00000 0.00000 -0.00002 -0.00002 1.05839 D12 3.12154 -0.00000 0.00000 -0.00002 -0.00002 3.12152 D13 1.97338 -0.00000 0.00000 -0.00003 -0.00003 1.97335 D14 -2.22345 -0.00000 0.00000 -0.00003 -0.00003 -2.22348 D15 -0.16033 -0.00000 0.00000 -0.00003 -0.00003 -0.16036 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11911 0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00001 -0.00001 -0.92120 D31 1.25050 -0.00000 0.00000 -0.00001 -0.00001 1.25049 D32 -2.98703 -0.00000 0.00000 -0.00001 -0.00001 -2.98704 D33 -2.99200 -0.00000 0.00000 -0.00001 -0.00001 -2.99201 D34 -0.82031 -0.00000 0.00000 -0.00001 -0.00001 -0.82032 D35 1.22534 -0.00000 0.00000 -0.00001 -0.00001 1.22533 D36 1.17484 -0.00000 0.00000 -0.00001 -0.00001 1.17483 D37 -2.93666 -0.00000 0.00000 -0.00001 -0.00001 -2.93667 D38 -0.89101 -0.00000 0.00000 -0.00001 -0.00001 -0.89101 D39 1.23015 -0.00000 0.00000 -0.00001 -0.00001 1.23014 D40 -0.85400 -0.00000 0.00000 -0.00001 -0.00001 -0.85401 D41 -2.96120 0.00000 0.00000 -0.00001 -0.00001 -2.96121 D42 -2.99824 -0.00000 0.00000 -0.00001 -0.00001 -2.99825 D43 1.20080 -0.00000 0.00000 -0.00001 -0.00001 1.20079 D44 -0.90640 -0.00000 0.00000 -0.00001 -0.00001 -0.90641 D45 -0.88803 -0.00000 0.00000 -0.00001 -0.00001 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00001 -0.00001 -2.97219 D47 1.20380 -0.00000 0.00000 -0.00001 -0.00001 1.20380 D48 -3.07156 -0.00000 0.00000 -0.00001 -0.00001 -3.07157 D49 0.06358 -0.00000 0.00000 -0.00002 -0.00002 0.06356 D50 1.14876 -0.00000 0.00000 -0.00001 -0.00001 1.14874 D51 -1.99929 -0.00000 0.00000 -0.00002 -0.00002 -1.99931 D52 -0.96994 -0.00000 0.00000 -0.00001 -0.00001 -0.96995 D53 2.16520 -0.00000 0.00000 -0.00002 -0.00002 2.16518 D54 1.11856 0.00000 0.00000 -0.00001 -0.00001 1.11855 D55 -0.98382 0.00000 0.00000 -0.00001 -0.00001 -0.98383 D56 -3.07150 0.00000 0.00000 -0.00001 -0.00001 -3.07151 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02058 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05665 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03103 D63 1.92998 -0.00000 0.00000 -0.00001 -0.00001 1.92997 D64 -1.22229 -0.00000 0.00000 -0.00001 -0.00001 -1.22230 D65 -2.17097 -0.00000 0.00000 -0.00001 -0.00001 -2.17098 D66 0.95995 -0.00000 0.00000 -0.00001 -0.00001 0.95994 D67 -0.10476 -0.00000 0.00000 -0.00001 -0.00001 -0.10477 D68 3.02615 -0.00000 0.00000 -0.00001 -0.00001 3.02614 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13046 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92631 -0.00000 0.00000 -0.00003 -0.00003 -2.92635 D90 0.21690 -0.00000 0.00000 -0.00003 -0.00003 0.21687 D91 0.22994 -0.00000 0.00000 -0.00003 -0.00003 0.22991 D92 -2.91002 -0.00000 0.00000 -0.00003 -0.00003 -2.91006 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00620 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.018020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763220 -1.701215 2.596213 2 9 0 -3.549692 -1.000034 1.766468 3 9 0 -6.991838 -0.956909 -1.399066 4 8 0 -0.814826 0.236562 -1.265574 5 7 0 -2.119277 2.019137 0.700727 6 7 0 1.555796 -1.052655 0.249860 7 7 0 -1.848967 2.725797 -0.421517 8 7 0 -3.658878 3.572128 0.623480 9 7 0 8.633224 0.990139 -1.670556 10 6 0 -1.514164 -0.222337 -0.134539 11 6 0 -0.878701 -1.580810 0.288859 12 6 0 -1.367270 0.817532 1.004095 13 6 0 -2.998763 -0.433022 -0.467692 14 6 0 -0.818946 -2.561824 -0.886511 15 6 0 0.489523 -1.408338 0.897836 16 6 0 -3.943042 -0.806205 0.487299 17 6 0 -3.470907 -0.247388 -1.767007 18 6 0 2.659055 -0.984226 1.074824 19 6 0 -5.286128 -0.988539 0.208090 20 6 0 -4.810057 -0.419705 -2.100293 21 6 0 -3.203917 2.529735 1.300512 22 6 0 2.417622 -1.300301 2.383232 23 6 0 -5.695378 -0.787378 -1.100708 24 6 0 3.954111 -0.573979 0.498411 25 6 0 -2.799320 3.644602 -0.421948 26 6 0 5.152292 -0.726537 1.207343 27 6 0 3.990565 -0.017086 -0.785852 28 6 0 6.357731 -0.323884 0.655570 29 6 0 5.190606 0.387068 -1.349198 30 6 0 6.379808 0.236038 -0.627293 31 6 0 7.626014 0.652805 -1.204379 32 1 0 -1.530172 -1.997604 1.061726 33 1 0 -0.313131 1.081639 1.107660 34 1 0 -1.735336 0.429375 1.952659 35 1 0 -0.160350 -2.178842 -1.666804 36 1 0 -1.815108 -2.714639 -1.308416 37 1 0 -0.436367 -3.527030 -0.546642 38 1 0 -1.012744 1.183362 -1.366020 39 1 0 -2.758110 0.033524 -2.532414 40 1 0 -5.983027 -1.275094 0.985196 41 1 0 -5.163953 -0.273165 -3.113418 42 1 0 -3.613308 2.120600 2.212713 43 1 0 3.102539 -1.307116 3.218094 44 1 0 -2.866915 4.390580 -1.200559 45 1 0 5.152792 -1.174100 2.194919 46 1 0 3.064291 0.097042 -1.336194 47 1 0 7.280727 -0.446797 1.210499 48 1 0 5.210275 0.819909 -2.342908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755408 4.676627 0.000000 4 O 4.599848 4.266374 6.292668 0.000000 5 N 5.073724 3.506748 6.083406 2.957281 0.000000 6 N 2.560113 5.326244 8.705755 3.094910 4.810962 7 N 5.960591 4.643443 6.400551 2.824566 1.353465 8 N 7.159244 4.714129 5.975909 4.773171 2.188177 9 N 9.348030 12.813952 15.748246 9.486703 11.058847 10 C 3.851047 2.891715 5.669527 1.406735 2.467395 11 C 2.834481 3.107221 6.372502 2.392318 3.829920 12 C 3.663047 2.940701 6.368641 2.407098 1.449622 13 C 5.014812 2.369915 4.133590 2.419615 2.855133 14 C 3.920875 4.115150 6.398676 2.823946 5.019501 15 C 1.745042 4.151685 7.839024 3.014525 4.311876 16 C 5.234259 1.352246 3.588348 3.734389 3.369603 17 C 6.251331 3.613604 3.610506 2.745980 3.612997 18 C 2.534341 6.247173 9.962962 4.362985 5.656200 19 C 6.542603 2.333214 2.343800 4.864679 4.395196 20 C 7.400058 4.108181 2.353821 4.133922 4.586279 21 C 5.942891 3.577142 5.813153 4.189415 1.340483 22 C 1.715558 6.006613 10.147001 5.111208 5.867959 23 C 7.497720 3.587463 1.341107 4.989531 4.889805 24 C 3.981610 7.622110 11.115793 5.148920 6.606908 25 C 7.097799 5.188918 6.301259 4.032947 2.089257 26 C 4.705625 8.724216 12.422814 6.530648 7.789166 27 C 4.968944 8.020973 11.039587 4.835933 6.609561 28 C 6.079612 9.992413 13.521585 7.446508 8.794968 29 C 6.287204 9.382124 12.256456 6.007900 7.765323 30 C 6.759438 10.288486 13.446921 7.222892 8.785075 31 C 8.190473 11.681362 14.707504 8.451319 10.023323 32 H 2.775273 2.360142 6.080160 3.304472 4.075729 33 H 3.334457 3.904193 7.419197 2.568675 2.075250 34 H 3.346096 2.317275 6.386443 3.352840 2.059633 35 H 4.387986 4.966346 6.945073 2.534462 5.202464 36 H 4.787581 3.924737 5.467757 3.116406 5.151486 37 H 3.827551 4.629145 7.092697 3.850287 5.928582 38 H 5.212880 4.584300 6.350702 0.972467 2.488851 39 H 6.458475 4.491685 4.493315 2.328618 3.847592 40 H 6.949015 2.570440 2.608381 5.836212 5.085415 41 H 8.352879 5.191095 2.597628 4.752815 5.391882 42 H 5.823001 3.153021 5.824987 4.845573 2.128032 43 H 2.452440 6.815695 11.105731 6.150769 6.683446 44 H 8.043837 6.190974 6.756480 4.633699 3.130111 45 H 4.439282 8.714763 12.667120 7.041125 8.081606 46 H 4.898212 7.387480 10.111404 3.882268 5.891764 47 H 6.780240 10.858782 14.518132 8.493285 9.731433 48 H 7.108254 9.845618 12.366870 6.148397 8.026469 6 7 8 9 10 6 N 0.000000 7 N 5.130288 0.000000 8 N 6.980046 2.254789 0.000000 9 N 7.612555 10.698080 12.768126 0.000000 10 C 3.203411 2.980930 4.424066 10.334357 0.000000 11 C 2.491434 4.471344 5.864651 10.046184 1.558374 12 C 3.551167 2.430201 3.603351 10.353426 1.548998 13 C 4.652185 3.361890 4.203289 11.780296 1.536037 14 C 3.034523 5.407042 6.926085 10.127917 2.553819 15 C 1.297429 4.929533 6.487646 8.869566 2.546990 16 C 5.509476 4.205488 4.389658 12.885870 2.574302 17 C 5.475760 3.644292 4.509819 12.167611 2.548416 18 C 1.379286 6.027070 7.802587 6.864833 4.411212 19 C 6.842352 5.099684 4.860060 14.184246 3.864217 20 C 6.815272 4.634709 4.967784 13.523836 3.842662 21 C 6.049153 2.199935 1.323612 12.301037 3.533912 22 C 2.314163 6.502296 7.985057 7.766146 4.791672 23 C 7.380645 5.253435 5.111306 14.449675 4.328429 24 C 2.458216 6.738731 8.669686 5.389339 5.516005 25 C 6.440698 1.321883 1.355364 11.802892 4.085027 26 C 3.736029 7.974297 9.821208 4.831788 6.818834 27 C 2.841339 6.461909 8.566368 4.832338 5.546925 28 C 4.873838 8.821030 10.747670 3.509329 7.912100 29 C 4.223936 7.475682 9.609862 3.509784 6.841105 30 C 5.069638 8.599650 10.652190 2.595178 7.922608 31 C 6.470777 9.730644 11.798827 1.159995 9.244095 32 H 3.327950 4.961063 5.978743 10.940136 2.140765 33 H 2.963768 2.720372 4.198927 9.368251 2.164693 34 H 3.990926 3.305022 3.917094 10.997690 2.197735 35 H 2.808390 5.334571 7.110468 9.347160 2.829940 36 H 4.068587 5.512357 6.830457 11.091626 2.771303 37 H 3.275004 6.411625 7.883642 10.194385 3.500353 38 H 3.769381 1.992601 4.082443 9.652708 1.934931 39 H 5.246963 3.539882 4.826258 11.463874 2.713424 40 H 7.577866 5.922536 5.387771 15.027279 4.725763 41 H 7.554751 5.218164 5.569195 13.929819 4.711397 42 H 6.375106 3.227743 2.152829 12.897103 3.924965 43 H 3.356721 7.350412 8.732457 7.730767 5.807826 44 H 7.161906 2.101102 2.150392 12.001545 4.923955 45 H 4.091013 8.430869 10.131221 5.633759 7.126046 46 H 2.472434 5.646865 7.817772 5.649994 4.744284 47 H 5.836500 9.802047 11.669247 3.492065 8.899979 48 H 4.856353 7.560228 9.748643 3.492508 7.154108 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528203 0.000000 14 C 1.532141 3.910895 3.075517 0.000000 15 C 1.507526 2.900597 3.870923 2.495299 0.000000 16 C 3.166951 3.088397 1.393892 3.837907 4.492074 17 C 3.567090 3.638455 1.394848 3.628331 4.912657 18 C 3.672788 4.411647 5.890168 4.293268 2.217672 19 C 4.447777 4.387820 2.448943 4.860976 5.831820 20 C 4.744658 4.797996 2.438514 4.689447 6.168608 21 C 4.829767 2.528393 3.456380 6.032837 5.414061 22 C 3.915460 4.551114 6.182003 4.770538 2.436317 23 C 5.075510 5.073308 2.792492 5.193662 6.529377 24 C 4.941022 5.523506 7.021088 5.352721 3.585955 25 C 5.612393 3.475154 4.082755 6.531265 6.171752 26 C 6.160054 6.702995 8.326558 6.588489 4.722506 27 C 5.225896 5.710245 7.008918 5.442171 4.126462 28 C 7.353931 7.816646 9.424309 7.674053 5.972487 29 C 6.587281 6.980618 8.277401 6.710050 5.511155 30 C 7.538318 7.938311 9.403760 7.727697 6.302813 31 C 8.919024 9.261947 10.705495 9.041695 7.719918 32 H 1.093368 2.820433 2.635108 2.149375 2.110275 33 H 2.842348 1.091645 3.462449 4.184184 2.624551 34 H 2.746434 1.088995 2.863228 4.224681 3.072432 35 H 2.167554 4.191493 3.541517 1.090542 2.755611 36 H 2.171109 4.245526 2.704372 1.092563 3.447505 37 H 2.163676 4.706015 4.018082 1.092474 2.726287 38 H 3.224475 2.424246 2.713662 3.780728 3.754831 39 H 3.754709 3.880207 2.130412 3.633894 4.938897 40 H 5.160668 5.068003 3.424296 5.641515 6.474511 41 H 5.625727 5.705991 3.422494 5.392231 7.024284 42 H 4.987958 2.864163 3.752762 6.272061 5.569158 43 H 4.950313 5.421725 7.181569 5.813787 3.495954 44 H 6.467523 4.458263 4.880739 7.254566 7.021138 45 H 6.338563 6.920684 8.607353 6.861679 4.845964 46 H 4.582922 5.063082 6.147836 4.727718 3.726458 47 H 8.289250 8.742367 10.415586 8.629919 6.866060 48 H 7.054451 7.380145 8.513200 7.064611 6.144348 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630578 6.796718 0.000000 19 C 1.383866 2.783046 7.992320 0.000000 20 C 2.756217 1.390718 8.135582 2.424634 0.000000 21 C 3.512280 4.146489 6.839100 4.231695 4.779577 22 C 6.655579 7.280651 1.367525 8.011005 8.550836 23 C 2.364911 2.384075 8.635290 1.385967 1.384972 24 C 7.900575 7.769793 1.475712 9.254090 9.142632 25 C 4.684497 4.172265 7.311651 5.295957 4.835131 26 C 9.124138 9.134325 2.510018 10.489412 10.501571 27 C 8.073769 7.529228 2.484028 9.380228 8.907346 28 C 10.313432 10.123086 3.780480 11.671395 11.503194 29 C 9.392558 8.694763 3.763653 10.680796 10.061227 30 C 10.435028 9.928204 4.269690 11.759742 11.305433 31 C 11.782765 11.147581 5.704850 13.092460 12.514344 32 H 2.751607 3.851161 4.310073 3.981723 4.821388 33 H 4.138243 4.472312 3.619775 5.461279 5.724277 34 H 2.923679 4.160064 4.698887 4.202633 5.157641 35 H 4.564324 3.834103 4.110070 5.586202 4.990216 36 H 3.375620 3.006543 5.356519 4.162594 3.855322 37 H 4.557268 4.631822 4.321648 5.525734 5.585559 38 H 3.997476 2.872351 4.913071 5.045472 4.186713 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865431 8.647441 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413498 4.633122 7.090647 4.059999 5.146589 43 H 7.572870 8.317719 2.212361 8.918035 9.575067 44 H 5.568975 4.711307 8.037553 6.063976 5.265374 45 H 9.262046 9.535399 2.740326 10.627934 10.875491 46 H 7.296828 6.558433 2.673269 8.561121 7.928192 47 H 11.252785 11.158089 4.654792 12.618406 12.535914 48 H 9.717897 8.765483 4.630823 10.952285 10.099631 21 22 23 24 25 21 C 0.000000 22 C 6.887899 0.000000 23 C 4.793378 8.844303 0.000000 24 C 7.843071 2.537892 9.783423 0.000000 25 C 2.091291 7.716060 5.337632 8.015754 0.000000 26 C 8.968735 3.031557 11.090660 1.400534 9.218979 27 C 7.912002 3.763493 9.721624 1.400282 7.722883 28 C 9.999210 4.411651 12.189208 2.421701 10.038004 29 C 9.059801 4.946482 10.951973 2.422021 8.678147 30 C 10.041178 5.207928 12.127721 2.794162 9.793716 31 C 11.273187 6.619133 13.399416 4.229345 10.874311 32 H 4.832725 4.221100 4.846618 5.693979 5.970470 33 H 3.238953 3.841579 6.110540 4.617533 3.884535 34 H 2.644529 4.519318 5.146403 5.957463 4.136242 35 H 6.343419 4.880632 5.735257 4.918591 6.513550 36 H 6.019863 5.791772 4.337507 6.413341 6.495725 37 H 6.910550 4.657009 5.955659 5.393417 7.551913 38 H 3.704639 5.656224 5.087363 5.588738 3.184467 39 H 4.595773 7.261602 3.369154 7.389782 4.182780 40 H 4.722245 8.516222 2.161390 9.973728 6.026562 41 H 5.583974 9.420639 2.144255 9.811977 5.308897 42 H 1.080325 6.935687 4.875460 8.213734 3.150650 43 H 7.626921 1.079885 9.814556 2.942676 8.520643 44 H 3.135550 8.553128 5.900968 8.605797 1.080411 45 H 9.184385 2.744548 11.344315 2.162202 9.659398 46 H 7.222233 4.025528 8.807352 2.146585 6.913969 47 H 10.899339 5.074797 13.184725 3.404353 11.000536 48 H 9.327199 5.884777 11.093227 3.404991 8.707617 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803832 6.149352 8.073742 7.527820 8.391050 33 H 5.757628 4.828497 6.832297 6.067100 6.965668 34 H 7.023606 6.362760 8.230892 7.672856 8.517576 35 H 6.212413 4.762285 7.163775 5.942853 7.048823 36 H 7.669827 6.423061 8.738893 7.661742 8.736537 37 H 6.492482 5.654613 7.606919 6.901238 7.786361 38 H 6.948206 5.177911 7.789899 6.254272 7.489524 39 H 8.782820 6.971202 9.663827 8.044072 9.336597 40 H 11.151035 10.207436 12.381752 11.535262 12.558796 41 H 11.193722 9.449250 12.122584 10.524508 11.819413 42 H 9.271068 8.448667 10.383729 9.654079 10.558389 43 H 2.929450 4.299343 4.257881 5.300041 5.282880 44 H 9.812775 8.162385 10.524518 8.998547 10.153361 45 H 1.084260 3.402124 2.131746 3.872911 3.385105 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797736 0.000000 33 H 8.280063 3.311349 0.000000 34 H 9.881887 2.593469 1.778241 0.000000 35 H 8.298164 3.058453 4.283892 4.731162 0.000000 36 H 10.024236 2.492569 4.743952 4.530540 1.775879 37 H 9.105253 2.474349 4.898135 4.856641 1.774418 38 H 8.656544 4.034876 2.572721 3.479118 3.481589 39 H 10.487003 4.307105 4.508504 4.617211 3.520256 40 H 13.918227 4.511740 6.141410 4.678042 6.461690 41 H 12.964764 5.797403 6.571412 6.157443 5.546200 42 H 11.838636 4.756451 3.632045 2.540600 6.742312 43 H 6.622793 5.156423 4.671925 5.293558 5.938736 44 H 11.138785 6.907511 4.774806 5.187909 7.120406 45 H 4.583627 6.828198 6.012221 7.076449 6.644689 46 H 4.597344 5.589870 4.283554 5.827814 3.960715 47 H 2.675814 8.947573 7.746830 9.088887 8.163852 48 H 2.675812 8.059996 6.517893 8.175936 6.188153 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980140 4.815743 0.000000 39 H 3.152749 4.691623 2.393514 0.000000 40 H 4.970362 6.179254 6.022951 4.948349 0.000000 41 H 4.520353 6.286974 4.733646 2.493933 4.298068 42 H 6.245911 7.042920 4.522021 5.253901 4.318924 43 H 6.830349 5.623620 6.644706 8.319427 9.355980 44 H 7.183457 8.308051 3.708311 4.557369 6.825507 45 H 7.949732 6.655158 7.500116 9.294536 11.201790 46 H 5.631595 5.100186 4.219383 5.944353 9.440635 47 H 9.706815 8.492874 8.836149 10.724661 13.291502 48 H 7.932163 7.348946 6.309704 8.009337 11.864035 41 42 43 44 45 41 H 0.000000 42 H 6.041712 0.000000 43 H 10.463841 7.606749 0.000000 44 H 5.539487 4.166573 9.360695 0.000000 45 H 11.637239 9.364821 2.295238 10.334923 0.000000 46 H 8.426124 7.828145 4.765990 7.323392 4.294927 47 H 13.175601 11.237258 4.714641 11.497306 2.454824 48 H 10.460071 10.015043 6.315974 8.904810 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833776 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9229714886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8808547796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3167. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2294 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3448 3027. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000471 -0.000003319 -0.000002262 2 9 0.000000400 -0.000002262 -0.000000382 3 9 -0.000000140 0.000001989 0.000000540 4 8 -0.000000231 0.000001554 0.000000732 5 7 0.000000135 -0.000000929 0.000003128 6 7 0.000000219 -0.000000267 -0.000001658 7 7 -0.000000049 0.000000593 0.000003968 8 7 0.000000385 -0.000000911 0.000005920 9 7 -0.000000321 0.000002012 -0.000000565 10 6 0.000000079 0.000000240 -0.000000066 11 6 0.000000033 -0.000000493 -0.000001780 12 6 0.000000312 -0.000001348 0.000001698 13 6 0.000000004 0.000000744 0.000000092 14 6 -0.000000274 0.000001170 -0.000003140 15 6 0.000000094 -0.000001358 -0.000001728 16 6 -0.000000138 -0.000000617 0.000000173 17 6 -0.000000356 0.000002356 0.000000625 18 6 0.000000139 -0.000001598 -0.000001938 19 6 0.000000298 -0.000000151 0.000000274 20 6 -0.000000524 0.000002861 0.000000708 21 6 0.000000194 -0.000001444 0.000004364 22 6 0.000000535 -0.000003290 -0.000002198 23 6 -0.000000559 0.000001674 0.000000023 24 6 0.000000163 -0.000000739 -0.000001468 25 6 0.000000031 0.000000595 0.000005504 26 6 0.000000258 -0.000001836 -0.000002008 27 6 -0.000000120 0.000000961 -0.000000897 28 6 0.000000161 -0.000001117 -0.000001636 29 6 -0.000000452 0.000001616 -0.000000621 30 6 -0.000000158 0.000000682 -0.000001096 31 6 -0.000000273 0.000001212 -0.000000763 32 1 0.000000160 -0.000001338 -0.000002180 33 1 0.000000334 -0.000001487 0.000001647 34 1 0.000000443 -0.000002586 0.000001123 35 1 -0.000000420 0.000002181 -0.000002749 36 1 -0.000000355 0.000001753 -0.000003048 37 1 -0.000000230 0.000000724 -0.000004425 38 1 -0.000000384 0.000001741 0.000001932 39 1 -0.000000576 0.000003343 0.000000759 40 1 0.000000138 -0.000001153 -0.000000198 41 1 -0.000000695 0.000004192 0.000000947 42 1 0.000000671 -0.000002824 0.000003659 43 1 0.000000741 -0.000004375 -0.000002309 44 1 -0.000000142 0.000001608 0.000006558 45 1 0.000000483 -0.000003103 -0.000002662 46 1 -0.000000280 0.000001653 -0.000000448 47 1 0.000000299 -0.000001848 -0.000002153 48 1 -0.000000504 0.000002938 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006558 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000071 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -2.46D-11 DEPred=-3.02D-11 R= 8.14D-01 Trust test= 8.14D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.09546809D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987538D-03 Quartic linear search produced a step of -0.27153. Iteration 1 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92108 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 -0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 -0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 0.00000 -0.00000 3.12250 D5 -2.84316 -0.00000 -0.00001 0.00000 -0.00000 -2.84316 D6 -0.75741 -0.00000 -0.00001 0.00000 -0.00000 -0.75741 D7 1.35577 -0.00000 -0.00001 0.00000 -0.00000 1.35577 D8 3.03743 0.00000 0.00000 -0.00000 0.00000 3.03743 D9 0.00983 -0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02796 0.00000 0.00000 -0.00000 0.00000 -1.02796 D11 1.05839 0.00000 0.00000 -0.00000 0.00000 1.05840 D12 3.12152 0.00000 0.00000 -0.00000 0.00000 3.12152 D13 1.97335 0.00000 0.00001 -0.00000 0.00000 1.97335 D14 -2.22348 0.00000 0.00001 -0.00000 0.00000 -2.22348 D15 -0.16036 0.00000 0.00001 -0.00001 0.00000 -0.16036 D16 -0.01600 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 -0.00000 0.00000 0.00000 3.13214 D18 -3.02901 -0.00000 -0.00000 0.00000 -0.00000 -3.02901 D19 0.11912 -0.00000 -0.00000 0.00000 -0.00000 0.11912 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 0.00000 3.13552 D26 0.01436 0.00000 -0.00000 0.00000 0.00000 0.01436 D27 -3.13411 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92120 0.00000 0.00000 0.00000 0.00000 -0.92120 D31 1.25049 0.00000 0.00000 0.00000 0.00000 1.25049 D32 -2.98704 0.00000 0.00000 0.00000 0.00000 -2.98704 D33 -2.99201 0.00000 0.00000 0.00000 0.00000 -2.99201 D34 -0.82032 0.00000 0.00000 0.00000 0.00000 -0.82032 D35 1.22533 0.00000 0.00000 0.00000 0.00000 1.22534 D36 1.17483 0.00000 0.00000 0.00000 0.00000 1.17483 D37 -2.93667 0.00000 0.00000 -0.00000 0.00000 -2.93667 D38 -0.89101 0.00000 0.00000 0.00000 0.00000 -0.89101 D39 1.23014 0.00000 0.00000 -0.00000 0.00000 1.23014 D40 -0.85401 0.00000 0.00000 0.00000 0.00000 -0.85401 D41 -2.96121 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99825 -0.00000 0.00000 -0.00000 0.00000 -2.99825 D43 1.20079 -0.00000 0.00000 -0.00000 0.00000 1.20079 D44 -0.90641 0.00000 0.00000 -0.00000 0.00000 -0.90641 D45 -0.88804 0.00000 0.00000 -0.00000 0.00000 -0.88804 D46 -2.97219 0.00000 0.00000 -0.00000 0.00000 -2.97219 D47 1.20380 0.00000 0.00000 0.00000 0.00000 1.20380 D48 -3.07157 0.00000 0.00000 0.00000 0.00000 -3.07157 D49 0.06356 0.00000 0.00000 0.00000 0.00001 0.06357 D50 1.14874 0.00000 0.00000 0.00000 0.00000 1.14875 D51 -1.99931 0.00000 0.00000 0.00000 0.00001 -1.99930 D52 -0.96995 0.00000 0.00000 0.00000 0.00000 -0.96995 D53 2.16518 0.00000 0.00000 0.00000 0.00001 2.16519 D54 1.11855 -0.00000 0.00000 -0.00000 -0.00000 1.11855 D55 -0.98383 -0.00000 0.00000 -0.00000 -0.00000 -0.98383 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10826 D59 1.02058 0.00000 0.00000 -0.00000 -0.00000 1.02058 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05665 -0.00000 0.00000 -0.00000 -0.00000 1.05665 D62 -1.03103 -0.00000 0.00000 -0.00000 -0.00000 -1.03103 D63 1.92997 0.00000 0.00000 -0.00000 0.00000 1.92998 D64 -1.22230 0.00000 0.00000 0.00000 0.00000 -1.22229 D65 -2.17098 -0.00000 0.00000 -0.00000 0.00000 -2.17098 D66 0.95994 0.00000 0.00000 -0.00000 0.00000 0.95994 D67 -0.10477 0.00000 0.00000 -0.00000 0.00000 -0.10477 D68 3.02614 0.00000 0.00000 0.00000 0.00000 3.02615 D69 -0.00454 0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D72 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 -0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13046 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00410 D89 -2.92635 0.00000 0.00001 -0.00000 0.00001 -2.92634 D90 0.21687 0.00000 0.00001 -0.00000 0.00001 0.21688 D91 0.22991 0.00000 0.00001 0.00000 0.00001 0.22992 D92 -2.91006 0.00000 0.00001 0.00000 0.00001 -2.91005 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13066 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13283 D106 -0.00620 -0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01140 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 -0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.726888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763218 -1.701219 2.596211 2 9 0 -3.549692 -1.000017 1.766473 3 9 0 -6.991840 -0.956910 -1.399059 4 8 0 -0.814827 0.236555 -1.265580 5 7 0 -2.119271 2.019138 0.700721 6 7 0 1.555794 -1.052657 0.249858 7 7 0 -1.848968 2.725794 -0.421527 8 7 0 -3.658869 3.572132 0.623481 9 7 0 8.633221 0.990155 -1.670545 10 6 0 -1.514164 -0.222339 -0.134542 11 6 0 -0.878703 -1.580812 0.288857 12 6 0 -1.367264 0.817532 1.004089 13 6 0 -2.998763 -0.433023 -0.467692 14 6 0 -0.818949 -2.561827 -0.886512 15 6 0 0.489521 -1.408341 0.897834 16 6 0 -3.943042 -0.806196 0.487303 17 6 0 -3.470908 -0.247398 -1.767008 18 6 0 2.659054 -0.984230 1.074823 19 6 0 -5.286129 -0.988530 0.208096 20 6 0 -4.810059 -0.419715 -2.100292 21 6 0 -3.203905 2.529740 1.300513 22 6 0 2.417621 -1.300308 2.383230 23 6 0 -5.695379 -0.787378 -1.100703 24 6 0 3.954110 -0.573980 0.498411 25 6 0 -2.799319 3.644601 -0.421954 26 6 0 5.152291 -0.726550 1.207339 27 6 0 3.990562 -0.017073 -0.785845 28 6 0 6.357730 -0.323893 0.655570 29 6 0 5.190603 0.387086 -1.349189 30 6 0 6.379806 0.236045 -0.627288 31 6 0 7.626012 0.652816 -1.204370 32 1 0 -1.530174 -1.997604 1.061724 33 1 0 -0.313124 1.081638 1.107648 34 1 0 -1.735327 0.429379 1.952655 35 1 0 -0.160353 -2.178845 -1.666807 36 1 0 -1.815111 -2.714643 -1.308416 37 1 0 -0.436368 -3.527032 -0.546643 38 1 0 -1.012747 1.183355 -1.366029 39 1 0 -2.758112 0.033506 -2.532418 40 1 0 -5.983028 -1.275078 0.985205 41 1 0 -5.163955 -0.273182 -3.113418 42 1 0 -3.613289 2.120610 2.212718 43 1 0 3.102538 -1.307124 3.218091 44 1 0 -2.866918 4.390576 -1.200567 45 1 0 5.152791 -1.174124 2.194910 46 1 0 3.064287 0.097063 -1.336185 47 1 0 7.280727 -0.446815 1.210495 48 1 0 5.210271 0.819938 -2.342894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755404 4.676627 0.000000 4 O 4.599851 4.266373 6.292667 0.000000 5 N 5.073725 3.506740 6.083409 2.957282 0.000000 6 N 2.560113 5.326244 8.705753 3.094910 4.810957 7 N 5.960596 4.643433 6.400547 2.824567 1.353465 8 N 7.159243 4.714118 5.975917 4.773175 2.188177 9 N 9.348029 12.813947 15.748247 9.486703 11.058834 10 C 3.851048 2.891715 5.669526 1.406735 2.467395 11 C 2.834481 3.107226 6.372500 2.392317 3.829920 12 C 3.663047 2.940698 6.368643 2.407098 1.449622 13 C 5.014811 2.369915 4.133590 2.419615 2.855134 14 C 3.920875 4.115160 6.398676 2.823943 5.019501 15 C 1.745042 4.151686 7.839022 3.014527 4.311875 16 C 5.234257 1.352246 3.588348 3.734388 3.369600 17 C 6.251328 3.613604 3.610506 2.745980 3.613004 18 C 2.534341 6.247171 9.962960 4.362987 5.656197 19 C 6.542600 2.333214 2.343800 4.864678 4.395195 20 C 7.400055 4.108181 2.353821 4.133922 4.586286 21 C 5.942888 3.577132 5.813163 4.189418 1.340483 22 C 1.715558 6.006611 10.146998 5.111211 5.867959 23 C 7.497717 3.587463 1.341106 4.989530 4.889807 24 C 3.981610 7.622107 11.115792 5.148922 6.606901 25 C 7.097801 5.188906 6.301259 4.032950 2.089257 26 C 4.705624 8.724214 12.422813 6.530651 7.789164 27 C 4.968943 8.020968 11.039587 4.835932 6.609546 28 C 6.079612 9.992410 13.521584 7.446510 8.794964 29 C 6.287203 9.382119 12.256456 6.007898 7.765307 30 C 6.759437 10.288482 13.446921 7.222892 8.785063 31 C 8.190472 11.681358 14.707505 8.451319 10.023310 32 H 2.775273 2.360148 6.080155 3.304472 4.075730 33 H 3.334461 3.904191 7.419198 2.568673 2.075250 34 H 3.346093 2.317274 6.386448 3.352840 2.059632 35 H 4.387987 4.966353 6.945072 2.534458 5.202462 36 H 4.787579 3.924749 5.467757 3.116404 5.151488 37 H 3.827549 4.629157 7.092697 3.850285 5.928582 38 H 5.212885 4.584296 6.350699 0.972467 2.488852 39 H 6.458473 4.491685 4.493315 2.328618 3.847602 40 H 6.949013 2.570441 2.608380 5.836212 5.085411 41 H 8.352875 5.191095 2.597628 4.752814 5.391891 42 H 5.822995 3.153013 5.825003 4.845576 2.128032 43 H 2.452440 6.815693 11.105728 6.150773 6.683447 44 H 8.043841 6.190962 6.756477 4.633702 3.130111 45 H 4.439282 8.714762 12.667117 7.041128 8.081610 46 H 4.898211 7.387475 10.111404 3.882264 5.891743 47 H 6.780240 10.858780 14.518131 8.493288 9.731431 48 H 7.108253 9.845612 12.366872 6.148394 8.026448 6 7 8 9 10 6 N 0.000000 7 N 5.130287 0.000000 8 N 6.980042 2.254789 0.000000 9 N 7.612556 10.698073 12.768110 0.000000 10 C 3.203410 2.980929 4.424068 10.334354 0.000000 11 C 2.491434 4.471344 5.864652 10.046185 1.558373 12 C 3.551161 2.430202 3.603351 10.353414 1.548998 13 C 4.652184 3.361887 4.203292 11.780295 1.536037 14 C 3.034524 5.407040 6.926088 10.127922 2.553818 15 C 1.297429 4.929534 6.487644 8.869566 2.546990 16 C 5.509476 4.205481 4.389654 12.885868 2.574302 17 C 5.475758 3.644294 4.509831 12.167612 2.548415 18 C 1.379286 6.027072 7.802583 6.864832 4.411212 19 C 6.842351 5.099677 4.860058 14.184245 3.864217 20 C 6.815270 4.634710 4.967798 13.523838 3.842662 21 C 6.049147 2.199935 1.323611 12.301019 3.533914 22 C 2.314163 6.502301 7.985056 7.766144 4.791672 23 C 7.380644 5.253432 5.111313 14.449676 4.328429 24 C 2.458217 6.738731 8.669679 5.389339 5.516004 25 C 6.440697 1.321883 1.355364 11.802883 4.085028 26 C 3.736028 7.974302 9.821206 4.831788 6.818834 27 C 2.841340 6.461900 8.566352 4.832338 5.546922 28 C 4.873837 8.821033 10.747665 3.509329 7.912099 29 C 4.223937 7.475671 9.609844 3.509784 6.841101 30 C 5.069638 8.599645 10.652178 2.595178 7.922605 31 C 6.470778 9.730638 11.798813 1.159995 9.244092 32 H 3.327950 4.961063 5.978742 10.940137 2.140765 33 H 2.963760 2.720374 4.198927 9.368234 2.164692 34 H 3.990918 3.305023 3.917093 10.997674 2.197736 35 H 2.808392 5.334569 7.110469 9.347167 2.829939 36 H 4.068589 5.512356 6.830462 11.091632 2.771304 37 H 3.275005 6.411624 7.883644 10.194390 3.500352 38 H 3.769383 1.992603 4.082446 9.652707 1.934930 39 H 5.246960 3.539889 4.826276 11.463876 2.713424 40 H 7.577866 5.922527 5.387765 15.027277 4.725764 41 H 7.554749 5.218168 5.569214 13.929823 4.711396 42 H 6.375097 3.227743 2.152829 12.897080 3.924967 43 H 3.356721 7.350418 8.732455 7.730764 5.807827 44 H 7.161906 2.101102 2.150392 12.001539 4.923956 45 H 4.091011 8.430880 10.131224 5.633759 7.126046 46 H 2.472436 5.646848 7.817751 5.649994 4.744278 47 H 5.836499 9.802054 11.669245 3.492064 8.899979 48 H 4.856354 7.560210 9.748620 3.492509 7.154102 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528204 0.000000 14 C 1.532141 3.910894 3.075518 0.000000 15 C 1.507526 2.900595 3.870922 2.495299 0.000000 16 C 3.166952 3.088397 1.393893 3.837912 4.492074 17 C 3.567087 3.638458 1.394848 3.628325 4.912654 18 C 3.672788 4.411642 5.890167 4.293268 2.217671 19 C 4.447778 4.387820 2.448943 4.860980 5.831819 20 C 4.744654 4.797999 2.438514 4.689442 6.168605 21 C 4.829767 2.528393 3.456385 6.032840 5.414058 22 C 3.915460 4.551113 6.182002 4.770537 2.436316 23 C 5.075509 5.073310 2.792492 5.193662 6.529375 24 C 4.941022 5.523499 7.021087 5.352722 3.585955 25 C 5.612394 3.475154 4.082755 6.531266 6.171752 26 C 6.160053 6.702991 8.326558 6.588487 4.722505 27 C 5.225898 5.710231 7.008916 5.442178 4.126462 28 C 7.353930 7.816640 9.424309 7.674053 5.972487 29 C 6.587282 6.980603 8.277399 6.710057 5.511156 30 C 7.538318 7.938300 9.403759 7.727700 6.302813 31 C 8.919024 9.261935 10.705493 9.041699 7.719918 32 H 1.093368 2.820435 2.635105 2.149376 2.110275 33 H 2.842348 1.091645 3.462449 4.184182 2.624549 34 H 2.746433 1.088995 2.863230 4.224682 3.072427 35 H 2.167554 4.191491 3.541517 1.090542 2.755612 36 H 2.171109 4.245528 2.704374 1.092563 3.447505 37 H 2.163675 4.706015 4.018083 1.092474 2.726286 38 H 3.224475 2.424246 2.713659 3.780725 3.754833 39 H 3.754703 3.880211 2.130412 3.633884 4.938894 40 H 5.160670 5.068003 3.424297 5.641522 6.474511 41 H 5.625723 5.705995 3.422494 5.392224 7.024280 42 H 4.987959 2.864162 3.752770 6.272064 5.569153 43 H 4.950313 5.421725 7.181568 5.813786 3.495954 44 H 6.467524 4.458264 4.880737 7.254565 7.021140 45 H 6.338561 6.920685 8.607353 6.861673 4.845962 46 H 4.582924 5.063063 6.147833 4.727729 3.726460 47 H 8.289250 8.742364 10.415585 8.629917 6.866059 48 H 7.054454 7.380127 8.513197 7.064621 6.144349 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630577 6.796717 0.000000 19 C 1.383866 2.783045 7.992319 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512279 4.146501 6.839094 4.231697 4.779591 22 C 6.655578 7.280650 1.367525 8.011003 8.550834 23 C 2.364911 2.384075 8.635289 1.385967 1.384972 24 C 7.900573 7.769792 1.475712 9.254088 9.142631 25 C 4.684490 4.172272 7.311652 5.295950 4.835137 26 C 9.124137 9.134325 2.510018 10.489410 10.501570 27 C 8.073766 7.529227 2.484028 9.380226 8.907346 28 C 10.313430 10.123086 3.780480 11.671394 11.503194 29 C 9.392555 8.694764 3.763652 10.680794 10.061229 30 C 10.435026 9.928204 4.269689 11.759740 11.305434 31 C 11.782762 11.147582 5.704850 13.092458 12.514346 32 H 2.751607 3.851155 4.310073 3.981722 4.821382 33 H 4.138243 4.472313 3.619769 5.461279 5.724278 34 H 2.923681 4.160068 4.698878 4.202636 5.157647 35 H 4.564328 3.834097 4.110072 5.586205 4.990212 36 H 3.375628 3.006538 5.356520 4.162600 3.855318 37 H 4.557275 4.631817 4.321646 5.525740 5.585554 38 H 3.997472 2.872350 4.913075 5.045468 4.186711 39 H 3.350802 1.082976 6.587386 3.865986 2.145374 40 H 2.151581 3.865431 8.647439 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413501 4.633137 7.090636 4.060006 5.146607 43 H 7.572868 8.317718 2.212361 8.918033 9.575066 44 H 5.568967 4.711312 8.037556 6.063967 5.265377 45 H 9.262045 9.535398 2.740325 10.627932 10.875490 46 H 7.296825 6.558433 2.673269 8.561119 7.928193 47 H 11.252784 11.158089 4.654792 12.618404 12.535914 48 H 9.717894 8.765484 4.630823 10.952284 10.099634 21 22 23 24 25 21 C 0.000000 22 C 6.887894 0.000000 23 C 4.793387 8.844301 0.000000 24 C 7.843062 2.537891 9.783422 0.000000 25 C 2.091291 7.716063 5.337631 8.015753 0.000000 26 C 8.968730 3.031557 11.090659 1.400534 9.218983 27 C 7.911985 3.763492 9.721624 1.400282 7.722872 28 C 9.999202 4.411651 12.189207 2.421701 10.038005 29 C 9.059782 4.946481 10.951973 2.422021 8.678135 30 C 10.041164 5.207927 12.127721 2.794162 9.793710 31 C 11.273171 6.619132 13.399417 4.229345 10.874303 32 H 4.832726 4.221099 4.846615 5.693979 5.970469 33 H 3.238952 3.841581 6.110541 4.617524 3.884537 34 H 2.644528 4.519312 5.146408 5.957453 4.136242 35 H 6.343419 4.880632 5.735256 4.918594 6.513549 36 H 6.019868 5.791771 4.337508 6.413343 6.495726 37 H 6.910552 4.657006 5.955660 5.393417 7.551914 38 H 3.704642 5.656230 5.087360 5.588741 3.184470 39 H 4.595789 7.261601 3.369154 7.389782 4.182793 40 H 4.722244 8.516220 2.161390 9.973727 6.026553 41 H 5.583991 9.420637 2.144255 9.811977 5.308908 42 H 1.080325 6.935678 4.875475 8.213720 3.150650 43 H 7.626917 1.079885 9.814554 2.942675 8.520647 44 H 3.135550 8.553134 5.900964 8.605798 1.080411 45 H 9.184385 2.744548 11.344314 2.162202 9.659407 46 H 7.222210 4.025527 8.807352 2.146585 6.913951 47 H 10.899334 5.074797 13.184724 3.404353 11.000541 48 H 9.327175 5.884775 11.093228 3.404991 8.707598 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788814 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803831 6.149353 8.073742 7.527821 8.391050 33 H 5.757624 4.828478 6.832290 6.067080 6.965654 34 H 7.023599 6.362743 8.230882 7.672839 8.517562 35 H 6.212412 4.762295 7.163777 5.942863 7.048828 36 H 7.669826 6.423068 8.738893 7.661750 8.736541 37 H 6.492478 5.654621 7.606917 6.901246 7.786365 38 H 6.948212 5.177909 7.789903 6.254269 7.489524 39 H 8.782820 6.971203 9.663828 8.044073 9.336599 40 H 11.151034 10.207434 12.381750 11.535260 12.558794 41 H 11.193722 9.449252 12.122585 10.524510 11.819415 42 H 9.271057 8.448646 10.383715 9.654056 10.558370 43 H 2.929450 4.299340 4.257880 5.300038 5.282877 44 H 9.812782 8.162377 10.524524 8.998537 10.153358 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280048 3.311352 0.000000 34 H 9.881872 2.593471 1.778241 0.000000 35 H 8.298171 3.058454 4.283887 4.731160 0.000000 36 H 10.024241 2.492569 4.743952 4.530543 1.775879 37 H 9.105257 2.474350 4.898133 4.856642 1.774418 38 H 8.656544 4.034875 2.572722 3.479119 3.481585 39 H 10.487005 4.307098 4.508506 4.617216 3.520246 40 H 13.918225 4.511741 6.141410 4.678045 6.461696 41 H 12.964767 5.797396 6.571415 6.157449 5.546193 42 H 11.838615 4.756452 3.632043 2.540598 6.742314 43 H 6.622790 5.156423 4.671927 5.293553 5.938736 44 H 11.138781 6.907509 4.774808 5.187908 7.120405 45 H 4.583627 6.828196 6.012224 7.076446 6.644684 46 H 4.597344 5.589872 4.283528 5.827795 3.960729 47 H 2.675814 8.947573 7.746826 9.088880 8.163851 48 H 2.675812 8.059998 6.517869 8.175916 6.188166 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980137 4.815740 0.000000 39 H 3.152737 4.691612 2.393514 0.000000 40 H 4.970370 6.179263 6.022947 4.948349 0.000000 41 H 4.520344 6.286966 4.733645 2.493933 4.298068 42 H 6.245918 7.042922 4.522024 5.253917 4.318929 43 H 6.830347 5.623617 6.644713 8.319427 9.355978 44 H 7.183457 8.308051 3.708314 4.557381 6.825495 45 H 7.949726 6.655148 7.500124 9.294535 11.201788 46 H 5.631606 5.100199 4.219375 5.944354 9.440632 47 H 9.706813 8.492869 8.836155 10.724662 13.291500 48 H 7.932175 7.348959 6.309698 8.009339 11.864033 41 42 43 44 45 41 H 0.000000 42 H 6.041732 0.000000 43 H 10.463840 7.606739 0.000000 44 H 5.539496 4.166574 9.360702 0.000000 45 H 11.637237 9.364815 2.295240 10.334936 0.000000 46 H 8.426126 7.828121 4.765987 7.323376 4.294927 47 H 13.175601 11.237247 4.714641 11.497316 2.454824 48 H 10.460075 10.015017 6.315971 8.904793 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833776 0.0627171 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9231563424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8810396321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2002 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3420 3117. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000579 -0.000003517 -0.000002341 2 9 0.000000398 -0.000002289 -0.000000392 3 9 -0.000000321 0.000002021 0.000000483 4 8 -0.000000205 0.000001728 0.000000658 5 7 0.000000179 -0.000001196 0.000003153 6 7 0.000000020 -0.000000477 -0.000001629 7 7 0.000000120 0.000000658 0.000004031 8 7 0.000000360 -0.000000832 0.000005583 9 7 -0.000000317 0.000001929 -0.000000596 10 6 -0.000000007 0.000000167 0.000000161 11 6 0.000000047 -0.000000433 -0.000001754 12 6 0.000000383 -0.000001357 0.000001551 13 6 -0.000000105 0.000000765 0.000000220 14 6 -0.000000245 0.000001143 -0.000003084 15 6 0.000000176 -0.000001209 -0.000001846 16 6 -0.000000010 -0.000000522 0.000000036 17 6 -0.000000401 0.000002347 0.000000560 18 6 0.000000160 -0.000001565 -0.000001821 19 6 0.000000062 -0.000000169 0.000000005 20 6 -0.000000543 0.000002868 0.000000712 21 6 0.000000318 -0.000001327 0.000004262 22 6 0.000000515 -0.000003148 -0.000002063 23 6 -0.000000245 0.000001558 0.000000384 24 6 0.000000122 -0.000000776 -0.000001531 25 6 -0.000000212 0.000000583 0.000005752 26 6 0.000000343 -0.000001805 -0.000002032 27 6 -0.000000190 0.000000964 -0.000000855 28 6 0.000000145 -0.000001006 -0.000001836 29 6 -0.000000179 0.000001558 -0.000000532 30 6 -0.000000075 0.000000632 -0.000001086 31 6 -0.000000413 0.000001299 -0.000000684 32 1 0.000000189 -0.000001399 -0.000002181 33 1 0.000000293 -0.000001443 0.000001660 34 1 0.000000439 -0.000002602 0.000001055 35 1 -0.000000430 0.000002160 -0.000002700 36 1 -0.000000368 0.000001757 -0.000003051 37 1 -0.000000234 0.000000697 -0.000004437 38 1 -0.000000325 0.000001820 0.000001845 39 1 -0.000000568 0.000003412 0.000000804 40 1 0.000000201 -0.000001177 -0.000000202 41 1 -0.000000717 0.000004237 0.000000947 42 1 0.000000554 -0.000002904 0.000003756 43 1 0.000000711 -0.000004359 -0.000002331 44 1 -0.000000112 0.000001597 0.000006596 45 1 0.000000470 -0.000003055 -0.000002604 46 1 -0.000000305 0.000001601 -0.000000471 47 1 0.000000253 -0.000001805 -0.000002143 48 1 -0.000000511 0.000002870 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006596 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000054 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -1.36D-11 DEPred=-1.73D-11 R= 7.90D-01 Trust test= 7.90D-01 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-6.21475170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987537D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64663 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92108 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 -0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84316 0.00000 0.00000 0.00000 0.00000 -2.84316 D6 -0.75741 -0.00000 0.00000 0.00000 0.00000 -0.75741 D7 1.35577 -0.00000 0.00000 -0.00000 -0.00000 1.35577 D8 3.03743 -0.00000 0.00000 0.00000 0.00000 3.03743 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 -0.00000 0.00000 0.00000 0.00000 -1.02796 D11 1.05840 0.00000 0.00000 0.00000 0.00000 1.05840 D12 3.12152 0.00000 0.00000 0.00000 0.00000 3.12152 D13 1.97335 -0.00000 0.00000 0.00001 0.00001 1.97336 D14 -2.22348 0.00000 0.00000 0.00001 0.00001 -2.22347 D15 -0.16036 0.00000 0.00000 0.00001 0.00001 -0.16035 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13214 -0.00000 0.00000 -0.00000 -0.00000 3.13214 D18 -3.02901 -0.00000 0.00000 -0.00000 -0.00000 -3.02901 D19 0.11912 -0.00000 0.00000 -0.00000 -0.00000 0.11912 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92120 -0.00000 0.00000 -0.00000 -0.00000 -0.92120 D31 1.25049 0.00000 0.00000 -0.00000 -0.00000 1.25049 D32 -2.98704 -0.00000 0.00000 -0.00000 -0.00000 -2.98704 D33 -2.99201 -0.00000 0.00000 -0.00000 -0.00000 -2.99201 D34 -0.82032 -0.00000 0.00000 -0.00000 -0.00000 -0.82032 D35 1.22534 -0.00000 0.00000 -0.00000 -0.00000 1.22533 D36 1.17483 0.00000 0.00000 -0.00000 -0.00000 1.17483 D37 -2.93667 0.00000 0.00000 -0.00000 -0.00000 -2.93667 D38 -0.89101 0.00000 0.00000 -0.00000 -0.00000 -0.89101 D39 1.23014 0.00000 0.00000 0.00000 0.00000 1.23014 D40 -0.85401 -0.00000 0.00000 -0.00000 -0.00000 -0.85401 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99825 0.00000 0.00000 0.00000 0.00000 -2.99825 D43 1.20079 0.00000 0.00000 0.00000 0.00000 1.20079 D44 -0.90641 0.00000 0.00000 -0.00000 -0.00000 -0.90641 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88804 D46 -2.97219 0.00000 0.00000 0.00000 0.00000 -2.97219 D47 1.20380 0.00000 0.00000 0.00000 0.00000 1.20380 D48 -3.07157 0.00000 0.00000 -0.00000 -0.00000 -3.07157 D49 0.06357 0.00000 0.00000 -0.00000 -0.00000 0.06356 D50 1.14875 -0.00000 0.00000 -0.00000 -0.00000 1.14874 D51 -1.99930 -0.00000 0.00000 -0.00001 -0.00001 -1.99931 D52 -0.96995 0.00000 0.00000 -0.00000 -0.00000 -0.96995 D53 2.16519 0.00000 0.00000 -0.00001 -0.00001 2.16518 D54 1.11855 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98383 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07151 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10826 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02058 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05665 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03103 -0.00000 0.00000 0.00000 0.00000 -1.03103 D63 1.92998 -0.00000 0.00000 -0.00001 -0.00001 1.92996 D64 -1.22229 -0.00000 0.00000 -0.00001 -0.00001 -1.22230 D65 -2.17098 -0.00000 0.00000 -0.00001 -0.00001 -2.17099 D66 0.95994 -0.00000 0.00000 -0.00001 -0.00001 0.95993 D67 -0.10477 -0.00000 0.00000 -0.00001 -0.00001 -0.10478 D68 3.02615 -0.00000 0.00000 -0.00001 -0.00001 3.02613 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00452 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13277 D74 0.01625 -0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13046 D88 0.00410 -0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92634 -0.00000 0.00000 -0.00004 -0.00004 -2.92638 D90 0.21688 -0.00000 0.00000 -0.00004 -0.00004 0.21684 D91 0.22992 -0.00000 0.00000 -0.00004 -0.00004 0.22988 D92 -2.91005 -0.00000 0.00000 -0.00004 -0.00004 -2.91009 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13066 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11920 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00620 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.818303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763218 -1.701204 2.596210 2 9 0 -3.549692 -1.000043 1.766463 3 9 0 -6.991837 -0.956903 -1.399073 4 8 0 -0.814827 0.236573 -1.265572 5 7 0 -2.119287 2.019133 0.700738 6 7 0 1.555799 -1.052655 0.249856 7 7 0 -1.848985 2.725796 -0.421506 8 7 0 -3.658891 3.572122 0.623505 9 7 0 8.633232 0.990118 -1.670562 10 6 0 -1.514164 -0.222334 -0.134539 11 6 0 -0.878698 -1.580808 0.288853 12 6 0 -1.367274 0.817530 1.004100 13 6 0 -2.998762 -0.433020 -0.467694 14 6 0 -0.818941 -2.561816 -0.886523 15 6 0 0.489524 -1.408335 0.897832 16 6 0 -3.943042 -0.806207 0.487295 17 6 0 -3.470906 -0.247379 -1.767009 18 6 0 2.659057 -0.984222 1.074822 19 6 0 -5.286128 -0.988541 0.208084 20 6 0 -4.810056 -0.419695 -2.100297 21 6 0 -3.203922 2.529728 1.300533 22 6 0 2.417621 -1.300292 2.383231 23 6 0 -5.695377 -0.787373 -1.100714 24 6 0 3.954115 -0.573980 0.498409 25 6 0 -2.799341 3.644599 -0.421928 26 6 0 5.152290 -0.726502 1.207358 27 6 0 3.990576 -0.017128 -0.785871 28 6 0 6.357731 -0.323856 0.655585 29 6 0 5.190619 0.387020 -1.349218 30 6 0 6.379815 0.236026 -0.627296 31 6 0 7.626022 0.652787 -1.204383 32 1 0 -1.530168 -1.997606 1.061717 33 1 0 -0.313136 1.081642 1.107665 34 1 0 -1.735338 0.429367 1.952661 35 1 0 -0.160343 -2.178829 -1.666813 36 1 0 -1.815102 -2.714629 -1.308430 37 1 0 -0.436361 -3.527022 -0.546658 38 1 0 -1.012750 1.183372 -1.366014 39 1 0 -2.758109 0.033537 -2.532414 40 1 0 -5.983027 -1.275100 0.985189 41 1 0 -5.163951 -0.273150 -3.113421 42 1 0 -3.613306 2.120592 2.212735 43 1 0 3.102536 -1.307106 3.218095 44 1 0 -2.866942 4.390578 -1.200538 45 1 0 5.152785 -1.174032 2.194949 46 1 0 3.064307 0.096973 -1.336227 47 1 0 7.280722 -0.446741 1.210528 48 1 0 5.210293 0.819829 -2.342942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755407 4.676627 0.000000 4 O 4.599844 4.266374 6.292667 0.000000 5 N 5.073713 3.506744 6.083398 2.957281 0.000000 6 N 2.560112 5.326247 8.705757 3.094915 4.810970 7 N 5.960583 4.643436 6.400534 2.824564 1.353465 8 N 7.159231 4.714124 5.975903 4.773175 2.188177 9 N 9.348031 12.813959 15.748250 9.486710 11.058870 10 C 3.851042 2.891715 5.669526 1.406735 2.467394 11 C 2.834481 3.107222 6.372504 2.392318 3.829919 12 C 3.663036 2.940701 6.368639 2.407098 1.449622 13 C 5.014808 2.369916 4.133590 2.419615 2.855129 14 C 3.920881 4.115152 6.398679 2.823946 5.019501 15 C 1.745042 4.151686 7.839026 3.014526 4.311877 16 C 5.234255 1.352246 3.588348 3.734389 3.369597 17 C 6.251327 3.613604 3.610506 2.745980 3.612994 18 C 2.534342 6.247174 9.962964 4.362987 5.656205 19 C 6.542601 2.333214 2.343800 4.864678 4.395189 20 C 7.400056 4.108181 2.353821 4.133922 4.586274 21 C 5.942876 3.577141 5.813154 4.189419 1.340483 22 C 1.715558 6.006611 10.147001 5.111206 5.867955 23 C 7.497718 3.587463 1.341107 4.989530 4.889797 24 C 3.981611 7.622114 11.115796 5.148925 6.606919 25 C 7.097789 5.188910 6.301243 4.032949 2.089256 26 C 4.705624 8.724214 12.422816 6.530649 7.789160 27 C 4.968946 8.020984 11.039592 4.835946 6.609599 28 C 6.079612 9.992413 13.521587 7.446510 8.794968 29 C 6.287206 9.382135 12.256461 6.007912 7.765362 30 C 6.759439 10.288492 13.446925 7.222899 8.785095 31 C 8.190474 11.681369 14.707509 8.451326 10.023345 32 H 2.775274 2.360143 6.080162 3.304473 4.075728 33 H 3.334447 3.904193 7.419194 2.568675 2.075250 34 H 3.346084 2.317275 6.386442 3.352840 2.059632 35 H 4.387990 4.966348 6.945077 2.534464 5.202465 36 H 4.787585 3.924739 5.467760 3.116405 5.151483 37 H 3.827561 4.629145 7.092699 3.850289 5.928581 38 H 5.212875 4.584299 6.350696 0.972467 2.488852 39 H 6.458472 4.491685 4.493315 2.328617 3.847591 40 H 6.949013 2.570441 2.608380 5.836212 5.085408 41 H 8.352877 5.191095 2.597628 4.752814 5.391877 42 H 5.822984 3.153025 5.824998 4.845579 2.128033 43 H 2.452440 6.815692 11.105730 6.150767 6.683441 44 H 8.043829 6.190965 6.756458 4.633699 3.130110 45 H 4.439281 8.714757 12.667122 7.041122 8.081584 46 H 4.898215 7.387497 10.111410 3.882288 5.891822 47 H 6.780240 10.858779 14.518134 8.493285 9.731423 48 H 7.108256 9.845633 12.366877 6.148413 8.026523 6 7 8 9 10 6 N 0.000000 7 N 5.130300 0.000000 8 N 6.980055 2.254790 0.000000 9 N 7.612555 10.698112 12.768155 0.000000 10 C 3.203415 2.980927 4.424068 10.334363 0.000000 11 C 2.491434 4.471342 5.864652 10.046183 1.558374 12 C 3.551173 2.430202 3.603351 10.353440 1.548997 13 C 4.652188 3.361880 4.203290 11.780302 1.536037 14 C 3.034520 5.407039 6.926088 10.127908 2.553819 15 C 1.297429 4.929535 6.487646 8.869566 2.546990 16 C 5.509479 4.205477 4.389653 12.885876 2.574302 17 C 5.475763 3.644280 4.509821 12.167615 2.548415 18 C 1.379286 6.027079 7.802591 6.864833 4.411214 19 C 6.842354 5.099670 4.860053 14.184251 3.864217 20 C 6.815274 4.634694 4.967784 13.523840 3.842662 21 C 6.049160 2.199935 1.323611 12.301058 3.533916 22 C 2.314162 6.502296 7.985051 7.766147 4.791669 23 C 7.380648 5.253419 5.111301 14.449680 4.328429 24 C 2.458216 6.738749 8.669698 5.389339 5.516009 25 C 6.440709 1.321883 1.355364 11.802927 4.085027 26 C 3.736031 7.974297 9.821199 4.831788 6.818833 27 C 2.841336 6.461955 8.566411 4.832337 5.546937 28 C 4.873840 8.821037 10.747669 3.509330 7.912101 29 C 4.223934 7.475731 9.609908 3.509783 6.841117 30 C 5.069638 8.599678 10.652214 2.595178 7.922614 31 C 6.470777 9.730675 11.798854 1.159995 9.244102 32 H 3.327949 4.961061 5.978742 10.940135 2.140765 33 H 2.963777 2.720375 4.198926 9.368267 2.164693 34 H 3.990930 3.305023 3.917093 10.997702 2.197735 35 H 2.808386 5.334571 7.110473 9.347150 2.829941 36 H 4.068585 5.512350 6.830458 11.091618 2.771302 37 H 3.275001 6.411623 7.883643 10.194373 3.500353 38 H 3.769390 1.992600 4.082447 9.652724 1.934931 39 H 5.246965 3.539873 4.826263 11.463878 2.713424 40 H 7.577869 5.922522 5.387762 15.027284 4.725764 41 H 7.554754 5.218149 5.569195 13.929823 4.711397 42 H 6.375111 3.227744 2.152828 12.897119 3.924971 43 H 3.356721 7.350412 8.732448 7.730770 5.807823 44 H 7.161918 2.101101 2.150392 12.001586 4.923954 45 H 4.091018 8.430853 10.131191 5.633759 7.126041 46 H 2.472428 5.646934 7.817838 5.649993 4.744303 47 H 5.836503 9.802044 11.669232 3.492066 8.899977 48 H 4.856349 7.560293 9.748710 3.492507 7.154123 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526747 2.528202 0.000000 14 C 1.532141 3.910895 3.075518 0.000000 15 C 1.507526 2.900597 3.870923 2.495300 0.000000 16 C 3.166952 3.088396 1.393893 3.837909 4.492075 17 C 3.567091 3.638454 1.394848 3.628332 4.912657 18 C 3.672788 4.411650 5.890170 4.293267 2.217672 19 C 4.447779 4.387818 2.448943 4.860979 5.831821 20 C 4.744659 4.797994 2.438514 4.689449 6.168609 21 C 4.829769 2.528393 3.456385 6.032841 5.414061 22 C 3.915460 4.551109 6.182001 4.770541 2.436317 23 C 5.075512 5.073305 2.792492 5.193665 6.529378 24 C 4.941022 5.523513 7.021091 5.352718 3.585955 25 C 5.612393 3.475154 4.082749 6.531265 6.171754 26 C 6.160057 6.702989 8.326559 6.588498 4.722508 27 C 5.225893 5.710272 7.008927 5.442152 4.126460 28 C 7.353933 7.816644 9.424311 7.674059 5.972489 29 C 6.587278 6.980645 8.277410 6.710032 5.511154 30 C 7.538317 7.938324 9.403765 7.727690 6.302814 31 C 8.919023 9.261961 10.705500 9.041687 7.719918 32 H 1.093368 2.820433 2.635109 2.149376 2.110274 33 H 2.842350 1.091645 3.462448 4.184185 2.624553 34 H 2.746433 1.088995 2.863228 4.224681 3.072430 35 H 2.167554 4.191494 3.541519 1.090542 2.755611 36 H 2.171109 4.245526 2.704372 1.092563 3.447506 37 H 2.163676 4.706016 4.018083 1.092474 2.726289 38 H 3.224476 2.424246 2.713659 3.780728 3.754833 39 H 3.754709 3.880206 2.130412 3.633894 4.938897 40 H 5.160670 5.068001 3.424296 5.641518 6.474512 41 H 5.625729 5.705989 3.422494 5.392233 7.024285 42 H 4.987962 2.864163 3.752772 6.272067 5.569157 43 H 4.950313 5.421720 7.181567 5.813790 3.495954 44 H 6.467523 4.458263 4.880731 7.254564 7.021141 45 H 6.338569 6.920665 8.607351 6.861699 4.845968 46 H 4.582916 5.063125 6.147849 4.727685 3.726456 47 H 8.289254 8.742358 10.415585 8.629930 6.866062 48 H 7.054447 7.380182 8.513212 7.064583 6.144346 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630579 6.796719 0.000000 19 C 1.383866 2.783046 7.992322 0.000000 20 C 2.756217 1.390718 8.135583 2.424634 0.000000 21 C 3.512281 4.146495 6.839102 4.231695 4.779582 22 C 6.655578 7.280650 1.367525 8.011004 8.550835 23 C 2.364911 2.384075 8.635292 1.385967 1.384972 24 C 7.900578 7.769795 1.475712 9.254093 9.142634 25 C 4.684487 4.172259 7.311659 5.295943 4.835120 26 C 9.124138 9.134326 2.510019 10.489412 10.501573 27 C 8.073778 7.529234 2.484028 9.380236 8.907351 28 C 10.313433 10.123088 3.780480 11.671397 11.503196 29 C 9.392568 8.694770 3.763653 10.680804 10.061233 30 C 10.435034 9.928209 4.269690 11.759747 11.305437 31 C 11.782770 11.147586 5.704851 13.092465 12.514349 32 H 2.751608 3.851162 4.310073 3.981725 4.821389 33 H 4.138242 4.472310 3.619780 5.461277 5.724275 34 H 2.923679 4.160064 4.698888 4.202632 5.157641 35 H 4.564327 3.834105 4.110069 5.586205 4.990219 36 H 3.375622 3.006543 5.356519 4.162597 3.855324 37 H 4.557269 4.631822 4.321648 5.525736 5.585560 38 H 3.997473 2.872347 4.913076 5.045468 4.186708 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865431 8.647443 1.082440 3.409956 41 H 3.839260 2.163305 8.902048 3.399868 1.083115 42 H 3.413506 4.633134 7.090646 4.060008 5.146602 43 H 7.572868 8.317717 2.212361 8.918033 9.575066 44 H 5.568963 4.711296 8.037563 6.063959 5.265357 45 H 9.262043 9.535399 2.740327 10.627932 10.875493 46 H 7.296841 6.558441 2.673269 8.561132 7.928199 47 H 11.252784 11.158090 4.654792 12.618405 12.535916 48 H 9.717910 8.765492 4.630823 10.952296 10.099638 21 22 23 24 25 21 C 0.000000 22 C 6.887890 0.000000 23 C 4.793380 8.844302 0.000000 24 C 7.843080 2.537892 9.783426 0.000000 25 C 2.091290 7.716058 5.337617 8.015771 0.000000 26 C 8.968723 3.031555 11.090661 1.400534 9.218976 27 C 7.912039 3.763497 9.721630 1.400282 7.722931 28 C 9.999205 4.411650 12.189210 2.421701 10.038009 29 C 9.059840 4.946485 10.951980 2.422021 8.678199 30 C 10.041196 5.207930 12.127725 2.794162 9.793745 31 C 11.273208 6.619134 13.399421 4.229345 10.874345 32 H 4.832726 4.221100 4.846620 5.693978 5.970467 33 H 3.238950 3.841576 6.110538 4.617543 3.884536 34 H 2.644528 4.519312 5.146403 5.957469 4.136241 35 H 6.343424 4.880633 5.735260 4.918587 6.513552 36 H 6.019866 5.791774 4.337510 6.413338 6.495721 37 H 6.910553 4.657015 5.955661 5.393413 7.551913 38 H 3.704643 5.656224 5.087358 5.588748 3.184469 39 H 4.595781 7.261600 3.369154 7.389784 4.182777 40 H 4.722244 8.516222 2.161390 9.973731 6.026548 41 H 5.583979 9.420638 2.144255 9.811979 5.308886 42 H 1.080325 6.935675 4.875471 8.213738 3.150649 43 H 7.626910 1.079885 9.814555 2.942677 8.520639 44 H 3.135550 8.553128 5.900948 8.605816 1.080411 45 H 9.184355 2.744543 11.344316 2.162203 9.659376 46 H 7.222291 4.025533 8.807360 2.146585 6.914040 47 H 10.899323 5.074794 13.184726 3.404353 11.000529 48 H 9.327255 5.884781 11.093235 3.404991 8.707690 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454139 1.435183 32 H 6.803834 6.149349 8.073744 7.527817 8.391050 33 H 5.757621 4.828531 6.832295 6.067132 6.965684 34 H 7.023598 6.362784 8.230888 7.672880 8.517586 35 H 6.212421 4.762262 7.163780 5.942831 7.048815 36 H 7.669836 6.423043 8.738898 7.661724 8.736531 37 H 6.492496 5.654587 7.606928 6.901213 7.786353 38 H 6.948207 5.177938 7.789903 6.254298 7.489539 39 H 8.782822 6.971207 9.663829 8.044077 9.336602 40 H 11.151036 10.207444 12.381753 11.535270 12.558801 41 H 11.193725 9.449254 12.122588 10.524512 11.819417 42 H 9.271052 8.448699 10.383719 9.654112 10.558402 43 H 2.929446 4.299349 4.257879 5.300047 5.282883 44 H 9.812775 8.162437 10.524527 8.998604 10.153395 45 H 1.084260 3.402124 2.131745 3.872910 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797735 0.000000 33 H 8.280079 3.311351 0.000000 34 H 9.881899 2.593468 1.778241 0.000000 35 H 8.298155 3.058453 4.283894 4.731162 0.000000 36 H 10.024228 2.492570 4.743953 4.530540 1.775879 37 H 9.105242 2.474348 4.898138 4.856641 1.774418 38 H 8.656560 4.034876 2.572722 3.479118 3.481591 39 H 10.487007 4.307105 4.508502 4.617211 3.520257 40 H 13.918233 4.511743 6.141409 4.678042 6.461694 41 H 12.964768 5.797404 6.571410 6.157443 5.546204 42 H 11.838651 4.756454 3.632041 2.540599 6.742319 43 H 6.622795 5.156423 4.671920 5.293551 5.938737 44 H 11.138824 6.907507 4.774808 5.187908 7.120408 45 H 4.583626 6.828203 6.012199 7.076428 6.644709 46 H 4.597343 5.589865 4.283608 5.827852 3.960673 47 H 2.675815 8.947576 7.746819 9.088876 8.163864 48 H 2.675812 8.059992 6.517937 8.175969 6.188121 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980138 4.815744 0.000000 39 H 3.152747 4.691622 2.393509 0.000000 40 H 4.970365 6.179257 6.022947 4.948349 0.000000 41 H 4.520354 6.286976 4.733641 2.493933 4.298068 42 H 6.245919 7.042924 4.522026 5.253913 4.318932 43 H 6.830352 5.623627 6.644706 8.319425 9.355979 44 H 7.183452 8.308050 3.708313 4.557363 6.825489 45 H 7.949751 6.655188 7.500109 9.294537 11.201788 46 H 5.631563 5.100141 4.219425 5.944360 9.440646 47 H 9.706826 8.492892 8.836148 10.724663 13.291501 48 H 7.932136 7.348909 6.309740 8.009344 11.864047 41 42 43 44 45 41 H 0.000000 42 H 6.041725 0.000000 43 H 10.463840 7.606733 0.000000 44 H 5.539471 4.166573 9.360693 0.000000 45 H 11.637243 9.364786 2.295225 10.334904 0.000000 46 H 8.426128 7.828198 4.765999 7.323467 4.294927 47 H 13.175604 11.237236 4.714636 11.497303 2.454823 48 H 10.460076 10.015093 6.315982 8.904890 4.956939 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833781 0.0627169 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9228318718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8807151664 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2244 2099. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2901 1144. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000600 -0.000003379 -0.000002163 2 9 0.000000410 -0.000002237 -0.000000374 3 9 -0.000000223 0.000001988 0.000000513 4 8 -0.000000099 0.000001448 0.000000786 5 7 0.000000455 -0.000000820 0.000003358 6 7 0.000000143 -0.000000291 -0.000001796 7 7 -0.000000373 0.000000627 0.000004374 8 7 0.000000385 -0.000000494 0.000005885 9 7 -0.000000257 0.000001981 -0.000000561 10 6 -0.000000010 0.000000301 -0.000000087 11 6 -0.000000009 -0.000000448 -0.000001867 12 6 0.000000304 -0.000001314 0.000001744 13 6 -0.000000082 0.000000603 0.000000365 14 6 -0.000000262 0.000001260 -0.000003001 15 6 0.000000095 -0.000001306 -0.000001866 16 6 -0.000000032 -0.000000620 -0.000000147 17 6 -0.000000375 0.000002324 0.000000607 18 6 0.000000285 -0.000001615 -0.000001834 19 6 0.000000222 -0.000000152 0.000000206 20 6 -0.000000483 0.000002881 0.000000669 21 6 0.000000239 -0.000001870 0.000004123 22 6 0.000000443 -0.000003246 -0.000002237 23 6 -0.000000506 0.000001621 0.000000216 24 6 0.000000066 -0.000000717 -0.000001547 25 6 0.000000049 0.000000623 0.000005128 26 6 0.000000156 -0.000001883 -0.000001981 27 6 -0.000000150 0.000000870 -0.000000687 28 6 0.000000298 -0.000001052 -0.000001764 29 6 -0.000000455 0.000001683 -0.000000717 30 6 -0.000000150 0.000000575 -0.000000916 31 6 -0.000000281 0.000001300 -0.000000840 32 1 0.000000139 -0.000001347 -0.000002199 33 1 0.000000301 -0.000001519 0.000001633 34 1 0.000000503 -0.000002575 0.000001103 35 1 -0.000000410 0.000002178 -0.000002786 36 1 -0.000000349 0.000001755 -0.000003047 37 1 -0.000000211 0.000000705 -0.000004425 38 1 -0.000000377 0.000001709 0.000001930 39 1 -0.000000632 0.000003346 0.000000773 40 1 0.000000149 -0.000001148 -0.000000198 41 1 -0.000000689 0.000004196 0.000000940 42 1 0.000000674 -0.000002900 0.000003717 43 1 0.000000702 -0.000004364 -0.000002314 44 1 -0.000000165 0.000001668 0.000006565 45 1 0.000000488 -0.000003097 -0.000002680 46 1 -0.000000304 0.000001669 -0.000000465 47 1 0.000000279 -0.000001848 -0.000002163 48 1 -0.000000502 0.000002930 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000081 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -1.82D-10 DEPred=-1.82D-11 R= 1.00D+01 Trust test= 1.00D+01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.23724166D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987534D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84316 -0.00000 0.00000 -0.00002 -0.00002 -2.84318 D6 -0.75741 -0.00000 0.00000 -0.00002 -0.00002 -0.75743 D7 1.35577 0.00000 0.00000 -0.00002 -0.00002 1.35575 D8 3.03743 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02796 0.00000 0.00000 0.00001 0.00001 -1.02795 D11 1.05840 0.00000 0.00000 0.00001 0.00001 1.05841 D12 3.12152 0.00000 0.00000 0.00001 0.00001 3.12153 D13 1.97336 0.00000 0.00000 0.00002 0.00002 1.97337 D14 -2.22347 0.00000 0.00000 0.00001 0.00001 -2.22346 D15 -0.16035 -0.00000 0.00000 0.00001 0.00001 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13214 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 -0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11912 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12642 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92120 0.00000 0.00000 0.00001 0.00001 -0.92119 D31 1.25049 0.00000 0.00000 0.00001 0.00001 1.25050 D32 -2.98704 0.00000 0.00000 0.00001 0.00001 -2.98703 D33 -2.99201 0.00000 0.00000 0.00001 0.00001 -2.99200 D34 -0.82032 0.00000 0.00000 0.00001 0.00001 -0.82031 D35 1.22533 0.00000 0.00000 0.00001 0.00001 1.22534 D36 1.17483 0.00000 0.00000 0.00001 0.00001 1.17484 D37 -2.93667 -0.00000 0.00000 0.00001 0.00001 -2.93666 D38 -0.89101 -0.00000 0.00000 0.00001 0.00001 -0.89101 D39 1.23014 0.00000 0.00000 0.00001 0.00001 1.23015 D40 -0.85401 0.00000 0.00000 0.00001 0.00001 -0.85400 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96120 D42 -2.99825 -0.00000 0.00000 0.00001 0.00001 -2.99824 D43 1.20079 -0.00000 0.00000 0.00001 0.00001 1.20080 D44 -0.90641 0.00000 0.00000 0.00001 0.00001 -0.90640 D45 -0.88804 -0.00000 0.00000 0.00000 0.00000 -0.88804 D46 -2.97219 -0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 -0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07157 -0.00000 0.00000 0.00001 0.00001 -3.07156 D49 0.06356 -0.00000 0.00000 0.00002 0.00002 0.06358 D50 1.14874 0.00000 0.00000 0.00002 0.00002 1.14876 D51 -1.99931 0.00000 0.00000 0.00002 0.00002 -1.99928 D52 -0.96995 0.00000 0.00000 0.00002 0.00002 -0.96994 D53 2.16518 0.00000 0.00000 0.00002 0.00002 2.16521 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03103 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92996 0.00000 0.00000 0.00001 0.00001 1.92997 D64 -1.22230 0.00000 0.00000 0.00001 0.00001 -1.22229 D65 -2.17099 0.00000 0.00000 0.00001 0.00001 -2.17098 D66 0.95993 0.00000 0.00000 0.00001 0.00001 0.95994 D67 -0.10478 0.00000 0.00000 0.00001 0.00001 -0.10477 D68 3.02613 0.00000 0.00000 0.00002 0.00002 3.02615 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 0.00000 -0.00001 -0.00001 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13046 -0.00000 0.00000 -0.00001 -0.00001 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92638 0.00000 0.00000 0.00007 0.00007 -2.92631 D90 0.21684 0.00000 0.00000 0.00006 0.00006 0.21691 D91 0.22988 0.00000 0.00000 0.00007 0.00007 0.22995 D92 -2.91009 0.00000 0.00000 0.00007 0.00007 -2.91002 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13066 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 0.00000 0.00000 0.00001 0.00001 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01140 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.830034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701216 2.596209 2 9 0 -3.549692 -0.999981 1.766479 3 9 0 -6.991840 -0.956923 -1.399053 4 8 0 -0.814828 0.236550 -1.265591 5 7 0 -2.119268 2.019140 0.700715 6 7 0 1.555793 -1.052657 0.249856 7 7 0 -1.848987 2.725787 -0.421544 8 7 0 -3.658858 3.572144 0.623502 9 7 0 8.633224 0.990159 -1.670530 10 6 0 -1.514163 -0.222339 -0.134550 11 6 0 -0.878704 -1.580812 0.288853 12 6 0 -1.367256 0.817536 1.004078 13 6 0 -2.998763 -0.433023 -0.467695 14 6 0 -0.818949 -2.561829 -0.886515 15 6 0 0.489519 -1.408341 0.897831 16 6 0 -3.943043 -0.806179 0.487306 17 6 0 -3.470908 -0.247422 -1.767015 18 6 0 2.659051 -0.984229 1.074822 19 6 0 -5.286130 -0.988516 0.208102 20 6 0 -4.810059 -0.419743 -2.100296 21 6 0 -3.203884 2.529753 1.300529 22 6 0 2.417616 -1.300305 2.383229 23 6 0 -5.695380 -0.787387 -1.100701 24 6 0 3.954108 -0.573978 0.498413 25 6 0 -2.799333 3.644600 -0.421954 26 6 0 5.152291 -0.726578 1.207331 27 6 0 3.990559 -0.017042 -0.785830 28 6 0 6.357732 -0.323920 0.655564 29 6 0 5.190600 0.387117 -1.349171 30 6 0 6.379805 0.236047 -0.627280 31 6 0 7.626013 0.652819 -1.204359 32 1 0 -1.530178 -1.997600 1.061719 33 1 0 -0.313115 1.081643 1.107627 34 1 0 -1.735310 0.429384 1.952648 35 1 0 -0.160347 -2.178853 -1.666806 36 1 0 -1.815110 -2.714639 -1.308424 37 1 0 -0.436377 -3.527036 -0.546641 38 1 0 -1.012761 1.183345 -1.366052 39 1 0 -2.758111 0.033467 -2.532430 40 1 0 -5.983030 -1.275049 0.985216 41 1 0 -5.163953 -0.273229 -3.113425 42 1 0 -3.613248 2.120629 2.212747 43 1 0 3.102533 -1.307118 3.218092 44 1 0 -2.866946 4.390570 -1.200571 45 1 0 5.152792 -1.174178 2.194890 46 1 0 3.064281 0.097116 -1.336162 47 1 0 7.280731 -0.446864 1.210481 48 1 0 5.210267 0.819992 -2.342867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755396 4.676626 0.000000 4 O 4.599854 4.266373 6.292668 0.000000 5 N 5.073721 3.506716 6.083415 2.957288 0.000000 6 N 2.560114 5.326246 8.705751 3.094912 4.810954 7 N 5.960602 4.643403 6.400532 2.824571 1.353465 8 N 7.159233 4.714089 5.975948 4.773193 2.188177 9 N 9.348027 12.813942 15.748252 9.486706 11.058828 10 C 3.851048 2.891715 5.669527 1.406734 2.467397 11 C 2.834481 3.107237 6.372496 2.392317 3.829919 12 C 3.663044 2.940688 6.368649 2.407098 1.449622 13 C 5.014807 2.369915 4.133590 2.419615 2.855135 14 C 3.920874 4.115180 6.398672 2.823941 5.019502 15 C 1.745042 4.151690 7.839017 3.014529 4.311873 16 C 5.234254 1.352246 3.588348 3.734389 3.369589 17 C 6.251322 3.613604 3.610506 2.745981 3.613021 18 C 2.534341 6.247169 9.962957 4.362989 5.656193 19 C 6.542595 2.333214 2.343799 4.864678 4.395188 20 C 7.400047 4.108181 2.353821 4.133923 4.586302 21 C 5.942873 3.577109 5.813197 4.189432 1.340483 22 C 1.715557 6.006608 10.146992 5.111214 5.867954 23 C 7.497710 3.587464 1.341106 4.989531 4.889813 24 C 3.981610 7.622105 11.115791 5.148924 6.606897 25 C 7.097802 5.188873 6.301257 4.032963 2.089257 26 C 4.705624 8.724214 12.422811 6.530657 7.789172 27 C 4.968942 8.020962 11.039588 4.835930 6.609526 28 C 6.079612 9.992409 13.521584 7.446515 8.794970 29 C 6.287202 9.382112 12.256459 6.007897 7.765288 30 C 6.759435 10.288477 13.446922 7.222894 8.785058 31 C 8.190470 11.681353 14.707508 8.451321 10.023305 32 H 2.775274 2.360162 6.080145 3.304470 4.075727 33 H 3.334466 3.904187 7.419203 2.568670 2.075251 34 H 3.346079 2.317267 6.386459 3.352840 2.059632 35 H 4.387983 4.966372 6.945078 2.534461 5.202468 36 H 4.787581 3.924775 5.467753 3.116395 5.151487 37 H 3.827550 4.629175 7.092686 3.850285 5.928582 38 H 5.212897 4.584286 6.350687 0.972467 2.488862 39 H 6.458466 4.491685 4.493315 2.328620 3.847628 40 H 6.949009 2.570442 2.608379 5.836212 5.085399 41 H 8.352866 5.191095 2.597629 4.752815 5.391913 42 H 5.822968 3.152998 5.825058 4.845590 2.128032 43 H 2.452440 6.815688 11.105721 6.150776 6.683441 44 H 8.043846 6.190926 6.756465 4.633714 3.130111 45 H 4.439282 8.714764 12.667112 7.041135 8.081627 46 H 4.898209 7.387465 10.111406 3.882256 5.891708 47 H 6.780241 10.858781 14.518130 8.493295 9.731444 48 H 7.108252 9.845604 12.366877 6.148390 8.026421 6 7 8 9 10 6 N 0.000000 7 N 5.130296 0.000000 8 N 6.980041 2.254789 0.000000 9 N 7.612556 10.698089 12.768105 0.000000 10 C 3.203408 2.980926 4.424077 10.334352 0.000000 11 C 2.491434 4.471343 5.864657 10.046185 1.558373 12 C 3.551153 2.430203 3.603352 10.353401 1.548998 13 C 4.652183 3.361874 4.203308 11.780296 1.536037 14 C 3.034524 5.407038 6.926100 10.127925 2.553818 15 C 1.297429 4.929541 6.487643 8.869566 2.546989 16 C 5.509476 4.205456 4.389650 12.885867 2.574303 17 C 5.475754 3.644295 4.509876 12.167617 2.548415 18 C 1.379286 6.027084 7.802577 6.864831 4.411210 19 C 6.842350 5.099652 4.860061 14.184245 3.864217 20 C 6.815267 4.634707 4.967847 13.523844 3.842662 21 C 6.049140 2.199935 1.323611 12.301003 3.533924 22 C 2.314163 6.502313 7.985044 7.766142 4.791671 23 C 7.380642 5.253416 5.111342 14.449680 4.328430 24 C 2.458217 6.738745 8.669673 5.389338 5.516002 25 C 6.440704 1.321883 1.355364 11.802896 4.085031 26 C 3.736026 7.974331 9.821212 4.831787 6.818835 27 C 2.841343 6.461897 8.566332 4.832338 5.546915 28 C 4.873836 8.821061 10.747670 3.509328 7.912100 29 C 4.223939 7.475671 9.609825 3.509784 6.841096 30 C 5.069638 8.599660 10.652171 2.595178 7.922603 31 C 6.470777 9.730654 11.798807 1.159995 9.244090 32 H 3.327950 4.961058 5.978742 10.940138 2.140764 33 H 2.963752 2.720382 4.198924 9.368218 2.164692 34 H 3.990902 3.305023 3.917092 10.997653 2.197736 35 H 2.808389 5.334574 7.110490 9.347167 2.829942 36 H 4.068588 5.512345 6.830475 11.091633 2.771301 37 H 3.275011 6.411623 7.883652 10.194402 3.500352 38 H 3.769394 1.992610 4.082464 9.652723 1.934928 39 H 5.246956 3.539905 4.826333 11.463884 2.713424 40 H 7.577867 5.922497 5.387754 15.027276 4.725765 41 H 7.554744 5.218172 5.569276 13.929831 4.711396 42 H 6.375082 3.227743 2.152829 12.897049 3.924979 43 H 3.356721 7.350430 8.732439 7.730760 5.807825 44 H 7.161919 2.101101 2.150393 12.001565 4.923957 45 H 4.091006 8.430918 10.131239 5.633758 7.126050 46 H 2.472442 5.646826 7.817717 5.649995 4.744268 47 H 5.836497 9.802090 11.669257 3.492062 8.899981 48 H 4.856358 7.560199 9.748593 3.492510 7.154095 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910894 3.075519 0.000000 15 C 1.507526 2.900591 3.870920 2.495299 0.000000 16 C 3.166956 3.088395 1.393893 3.837923 4.492075 17 C 3.567077 3.638467 1.394848 3.628312 4.912649 18 C 3.672787 4.411634 5.890165 4.293267 2.217671 19 C 4.447779 4.387821 2.448943 4.860988 5.831818 20 C 4.744646 4.798009 2.438515 4.689430 6.168599 21 C 4.829771 2.528393 3.456404 6.032850 5.414053 22 C 3.915460 4.551106 6.181999 4.770537 2.436316 23 C 5.075505 5.073316 2.792492 5.193660 6.529371 24 C 4.941022 5.523488 7.021086 5.352723 3.585955 25 C 5.612396 3.475155 4.082753 6.531271 6.171758 26 C 6.160050 6.702991 8.326558 6.588478 4.722503 27 C 5.225901 5.710207 7.008913 5.442191 4.126464 28 C 7.353928 7.816637 9.424310 7.674047 5.972486 29 C 6.587285 6.980582 8.277397 6.710068 5.511157 30 C 7.538318 7.938288 9.403758 7.727702 6.302813 31 C 8.919024 9.261923 10.705493 9.041701 7.719917 32 H 1.093368 2.820435 2.635100 2.149376 2.110275 33 H 2.842349 1.091645 3.462450 4.184180 2.624549 34 H 2.746430 1.088995 2.863236 4.224680 3.072415 35 H 2.167554 4.191491 3.541525 1.090542 2.755609 36 H 2.171108 4.245527 2.704373 1.092563 3.447505 37 H 2.163675 4.706014 4.018080 1.092474 2.726289 38 H 3.224476 2.424252 2.713650 3.780721 3.754844 39 H 3.754691 3.880223 2.130412 3.633861 4.938887 40 H 5.160674 5.068002 3.424297 5.641535 6.474511 41 H 5.625711 5.706007 3.422495 5.392206 7.024273 42 H 4.987962 2.864160 3.752799 6.272076 5.569141 43 H 4.950313 5.421718 7.181565 5.813786 3.495954 44 H 6.467526 4.458265 4.880731 7.254570 7.021148 45 H 6.338555 6.920693 8.607353 6.861656 4.845958 46 H 4.582930 5.063028 6.147828 4.727753 3.726463 47 H 8.289246 8.742367 10.415587 8.629906 6.866057 48 H 7.054458 7.380099 8.513195 7.064639 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630575 6.796713 0.000000 19 C 1.383865 2.783045 7.992316 0.000000 20 C 2.756217 1.390718 8.135577 2.424634 0.000000 21 C 3.512283 4.146544 6.839080 4.231708 4.779637 22 C 6.655574 7.280646 1.367525 8.010998 8.550829 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900572 7.769791 1.475712 9.254086 9.142631 25 C 4.684470 4.172293 7.311659 5.295931 4.835155 26 C 9.124137 9.134324 2.510018 10.489409 10.501569 27 C 8.073763 7.529228 2.484027 9.380224 8.907348 28 C 10.313430 10.123087 3.780480 11.671393 11.503195 29 C 9.392552 8.694766 3.763652 10.680793 10.061232 30 C 10.435024 9.928207 4.269689 11.759739 11.305437 31 C 11.782761 11.147585 5.704849 13.092458 12.514350 32 H 2.751609 3.851142 4.310073 3.981719 4.821368 33 H 4.138242 4.472319 3.619762 5.461280 5.724285 34 H 2.923684 4.160079 4.698860 4.202642 5.157660 35 H 4.564342 3.834094 4.110067 5.586218 4.990211 36 H 3.375643 3.006515 5.356519 4.162611 3.855299 37 H 4.557281 4.631799 4.321652 5.525742 5.585536 38 H 3.997461 2.872342 4.913090 5.045455 4.186702 39 H 3.350802 1.082976 6.587383 3.865986 2.145374 40 H 2.151581 3.865430 8.647437 1.082440 3.409955 41 H 3.839260 2.163305 8.902041 3.399868 1.083115 42 H 3.413520 4.633188 7.090610 4.060038 5.146667 43 H 7.572864 8.317714 2.212360 8.918027 9.575061 44 H 5.568942 4.711327 8.037570 6.063941 5.265387 45 H 9.262045 9.535396 2.740325 10.627930 10.875486 46 H 7.296819 6.558432 2.673268 8.561116 7.928195 47 H 11.252785 11.158090 4.654792 12.618404 12.535915 48 H 9.717891 8.765488 4.630822 10.952283 10.099639 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793420 8.844295 0.000000 24 C 7.843047 2.537890 9.783421 0.000000 25 C 2.091291 7.716067 5.337629 8.015763 0.000000 26 C 8.968725 3.031558 11.090657 1.400534 9.219008 27 C 7.911957 3.763489 9.721624 1.400282 7.722866 28 C 9.999196 4.411651 12.189207 2.421701 10.038030 29 C 9.059755 4.946478 10.951975 2.422021 8.678131 30 C 10.041147 5.207925 12.127722 2.794161 9.793721 31 C 11.273154 6.619130 13.399419 4.229344 10.874316 32 H 4.832726 4.221100 4.846605 5.693980 5.970465 33 H 3.238947 3.841579 6.110545 4.617512 3.884539 34 H 2.644526 4.519294 5.146419 5.957433 4.136242 35 H 6.343435 4.880628 5.735263 4.918591 6.513563 36 H 6.019882 5.791771 4.337505 6.413343 6.495725 37 H 6.910558 4.657010 5.955651 5.393425 7.551918 38 H 3.704657 5.656246 5.087348 5.588757 3.184483 39 H 4.595839 7.261598 3.369154 7.389782 4.182832 40 H 4.722244 8.516216 2.161390 9.973725 6.026524 41 H 5.584046 9.420631 2.144255 9.811976 5.308938 42 H 1.080325 6.935645 4.875527 8.213691 3.150650 43 H 7.626894 1.079885 9.814548 2.942673 8.520650 44 H 3.135550 8.553145 5.900954 8.605816 1.080411 45 H 9.184390 2.744552 11.344310 2.162202 9.659441 46 H 7.222172 4.025522 8.807352 2.146585 6.913928 47 H 10.899335 5.074798 13.184725 3.404353 11.000573 48 H 9.327141 5.884772 11.093232 3.404991 8.707584 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435183 32 H 6.803829 6.149356 8.073741 7.527824 8.391051 33 H 5.757627 4.828447 6.832289 6.067051 6.965639 34 H 7.023588 6.362714 8.230870 7.672811 8.517541 35 H 6.212398 4.762306 7.163765 5.942872 7.048826 36 H 7.669817 6.423077 8.738886 7.661758 8.736541 37 H 6.492472 5.654646 7.606915 6.901269 7.786375 38 H 6.948236 5.177914 7.789926 6.254275 7.489539 39 H 8.782821 6.971205 9.663831 8.044077 9.336603 40 H 11.151033 10.207432 12.381750 11.535258 12.558792 41 H 11.193720 9.449255 12.122586 10.524516 11.819418 42 H 9.271037 8.448608 10.383693 9.654018 10.558339 43 H 2.929453 4.299335 4.257881 5.300033 5.282874 44 H 9.812817 8.162379 10.524559 8.998543 10.153381 45 H 1.084260 3.402124 2.131746 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146743 3.872369 1.083962 3.408224 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280032 3.311357 0.000000 34 H 9.881851 2.593469 1.778240 0.000000 35 H 8.298170 3.058454 4.283883 4.731158 0.000000 36 H 10.024241 2.492571 4.743949 4.530545 1.775879 37 H 9.105268 2.474348 4.898134 4.856637 1.774418 38 H 8.656559 4.034874 2.572730 3.479124 3.481586 39 H 10.487011 4.307082 4.508514 4.617228 3.520233 40 H 13.918224 4.511743 6.141410 4.678049 6.461712 41 H 12.964773 5.797379 6.571422 6.157464 5.546187 42 H 11.838584 4.756454 3.632032 2.540593 6.742329 43 H 6.622786 5.156425 4.671926 5.293534 5.938731 44 H 11.138806 6.907505 4.774812 5.187908 7.120420 45 H 4.583627 6.828191 6.012239 7.076443 6.644661 46 H 4.597344 5.589877 4.283481 5.827757 3.960756 47 H 2.675813 8.947571 7.746832 9.088872 8.163835 48 H 2.675813 8.060002 6.517831 8.175883 6.188184 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980122 4.815739 0.000000 39 H 3.152702 4.691587 2.393513 0.000000 40 H 4.970389 6.179271 6.022934 4.948348 0.000000 41 H 4.520317 6.286940 4.733637 2.493932 4.298068 42 H 6.245940 7.042929 4.522038 5.253970 4.318950 43 H 6.830349 5.623621 6.644729 8.319424 9.355972 44 H 7.183453 8.308055 3.708326 4.557416 6.825459 45 H 7.949710 6.655129 7.500152 9.294533 11.201787 46 H 5.631625 5.100238 4.219368 5.944355 9.440629 47 H 9.706801 8.492860 8.836182 10.724665 13.291500 48 H 7.932189 7.348991 6.309697 8.009345 11.864031 41 42 43 44 45 41 H 0.000000 42 H 6.041800 0.000000 43 H 10.463834 7.606700 0.000000 44 H 5.539520 4.166574 9.360711 0.000000 45 H 11.637232 9.364803 2.295251 10.334979 0.000000 46 H 8.426130 7.828075 4.765980 7.323360 4.294927 47 H 13.175601 11.237230 4.714645 11.497360 2.454825 48 H 10.460084 10.014974 6.315964 8.904788 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627171 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9230974704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8809807758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000004 0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3029 1925. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2383 722. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000505 -0.000003645 -0.000002455 2 9 0.000000329 -0.000002251 -0.000000334 3 9 -0.000000503 0.000002037 0.000000410 4 8 -0.000000428 0.000001948 0.000000490 5 7 -0.000000165 -0.000001008 0.000003242 6 7 -0.000000084 -0.000000661 -0.000001436 7 7 0.000000236 0.000000479 0.000003841 8 7 0.000000164 -0.000001116 0.000005463 9 7 -0.000000571 0.000001845 -0.000000515 10 6 -0.000000122 0.000000178 0.000000477 11 6 0.000000092 -0.000000343 -0.000001749 12 6 0.000000272 -0.000001381 0.000001179 13 6 -0.000000189 0.000000737 0.000000193 14 6 -0.000000262 0.000001076 -0.000003146 15 6 0.000000252 -0.000001056 -0.000001813 16 6 0.000000410 -0.000000473 0.000000052 17 6 -0.000000493 0.000002482 0.000000493 18 6 0.000000288 -0.000001432 -0.000001707 19 6 -0.000000346 -0.000000148 -0.000000252 20 6 -0.000000421 0.000002838 0.000000663 21 6 0.000000639 -0.000001423 0.000004347 22 6 0.000000585 -0.000003175 -0.000002119 23 6 0.000000023 0.000001499 0.000000668 24 6 0.000000141 -0.000000918 -0.000001581 25 6 0.000000079 0.000000627 0.000005955 26 6 0.000000329 -0.000001671 -0.000002161 27 6 -0.000000208 0.000000934 -0.000000873 28 6 -0.000000093 -0.000001140 -0.000001815 29 6 -0.000000153 0.000001519 -0.000000363 30 6 -0.000000122 0.000000655 -0.000001160 31 6 -0.000000005 0.000001475 -0.000000809 32 1 0.000000290 -0.000001514 -0.000002080 33 1 0.000000325 -0.000001460 0.000001589 34 1 0.000000419 -0.000002546 0.000001056 35 1 -0.000000471 0.000002154 -0.000002643 36 1 -0.000000375 0.000001716 -0.000003053 37 1 -0.000000204 0.000000685 -0.000004467 38 1 -0.000000195 0.000001845 0.000001901 39 1 -0.000000502 0.000003425 0.000000849 40 1 0.000000276 -0.000001173 -0.000000145 41 1 -0.000000741 0.000004228 0.000000965 42 1 0.000000469 -0.000002778 0.000003774 43 1 0.000000735 -0.000004341 -0.000002343 44 1 -0.000000173 0.000001616 0.000006574 45 1 0.000000480 -0.000003072 -0.000002530 46 1 -0.000000300 0.000001624 -0.000000474 47 1 0.000000299 -0.000001811 -0.000002118 48 1 -0.000000509 0.000002917 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006574 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000088 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 1.89D-10 DEPred=-4.83D-11 R=-3.92D+00 Trust test=-3.92D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-9.29480514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987529D-03 Quartic linear search produced a step of -0.92819. Iteration 1 RMS(Cart)= 0.00005055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 0.00000 3.24193 R3 2.55537 0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64663 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92108 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11085 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 -0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 0.00000 0.00002 -0.00000 0.00002 -2.84317 D6 -0.75743 0.00000 0.00002 -0.00000 0.00002 -0.75742 D7 1.35575 -0.00000 0.00002 0.00000 0.00002 1.35577 D8 3.03744 -0.00000 -0.00000 0.00000 -0.00000 3.03743 D9 0.00983 -0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 -0.00001 0.00000 -0.00001 -1.02796 D11 1.05841 -0.00000 -0.00001 0.00000 -0.00001 1.05840 D12 3.12153 0.00000 -0.00001 0.00000 -0.00001 3.12152 D13 1.97337 0.00000 -0.00001 -0.00000 -0.00001 1.97336 D14 -2.22346 -0.00000 -0.00001 -0.00000 -0.00001 -2.22347 D15 -0.16033 0.00000 -0.00001 -0.00000 -0.00001 -0.16035 D16 -0.01600 0.00000 0.00000 -0.00000 0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00001 -0.00000 0.00001 -3.02901 D19 0.11911 -0.00000 0.00000 0.00000 0.00001 0.11912 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 -0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12642 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 -0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92119 -0.00000 -0.00001 0.00000 -0.00001 -0.92120 D31 1.25050 0.00000 -0.00001 0.00000 -0.00001 1.25049 D32 -2.98703 -0.00000 -0.00001 0.00000 -0.00001 -2.98704 D33 -2.99200 -0.00000 -0.00001 0.00000 -0.00001 -2.99201 D34 -0.82031 0.00000 -0.00001 0.00000 -0.00001 -0.82032 D35 1.22534 -0.00000 -0.00001 0.00000 -0.00001 1.22533 D36 1.17484 0.00000 -0.00001 0.00000 -0.00001 1.17483 D37 -2.93666 0.00000 -0.00001 0.00000 -0.00001 -2.93667 D38 -0.89101 0.00000 -0.00001 0.00000 -0.00001 -0.89101 D39 1.23015 -0.00000 -0.00001 -0.00000 -0.00001 1.23014 D40 -0.85400 -0.00000 -0.00001 -0.00000 -0.00001 -0.85401 D41 -2.96120 -0.00000 -0.00001 0.00000 -0.00001 -2.96120 D42 -2.99824 0.00000 -0.00001 -0.00000 -0.00001 -2.99825 D43 1.20080 0.00000 -0.00001 -0.00000 -0.00001 1.20079 D44 -0.90640 -0.00000 -0.00001 -0.00000 -0.00001 -0.90641 D45 -0.88804 0.00000 -0.00000 -0.00000 -0.00001 -0.88804 D46 -2.97218 0.00000 -0.00000 -0.00000 -0.00000 -2.97219 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00001 1.20380 D48 -3.07156 0.00000 -0.00001 0.00000 -0.00001 -3.07157 D49 0.06358 0.00000 -0.00002 0.00000 -0.00002 0.06357 D50 1.14876 -0.00000 -0.00001 0.00000 -0.00001 1.14875 D51 -1.99928 -0.00000 -0.00002 0.00000 -0.00002 -1.99930 D52 -0.96994 -0.00000 -0.00002 0.00000 -0.00001 -0.96995 D53 2.16521 -0.00000 -0.00002 0.00000 -0.00002 2.16519 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11855 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98383 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07254 -0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02058 D60 -3.12415 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05665 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03103 D63 1.92997 -0.00000 -0.00001 0.00000 -0.00001 1.92997 D64 -1.22229 -0.00000 -0.00001 -0.00000 -0.00001 -1.22230 D65 -2.17098 0.00000 -0.00001 0.00000 -0.00001 -2.17099 D66 0.95994 0.00000 -0.00001 -0.00000 -0.00001 0.95993 D67 -0.10477 -0.00000 -0.00001 0.00000 -0.00001 -0.10478 D68 3.02615 -0.00000 -0.00001 -0.00000 -0.00002 3.02613 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 0.00000 -3.13277 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00001 -0.00000 -0.00001 -3.12335 D87 3.13045 0.00000 0.00001 -0.00000 0.00000 3.13046 D88 0.00410 -0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92631 -0.00000 -0.00006 -0.00001 -0.00007 -2.92638 D90 0.21691 -0.00000 -0.00006 -0.00001 -0.00007 0.21683 D91 0.22995 -0.00000 -0.00007 -0.00001 -0.00008 0.22987 D92 -2.91002 -0.00000 -0.00007 -0.00001 -0.00008 -2.91010 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13066 0.00000 -0.00000 -0.00000 -0.00000 -3.13066 D102 0.02402 0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00001 -0.00000 -0.00001 -3.11920 D105 3.13283 -0.00000 0.00000 -0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00620 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00001 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 -0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00320 0.00000 -0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-9.610029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763218 -1.701209 2.596207 2 9 0 -3.549694 -1.000033 1.766466 3 9 0 -6.991837 -0.956912 -1.399071 4 8 0 -0.814829 0.236573 -1.265573 5 7 0 -2.119285 2.019137 0.700738 6 7 0 1.555798 -1.052652 0.249855 7 7 0 -1.848986 2.725799 -0.421507 8 7 0 -3.658886 3.572129 0.623510 9 7 0 8.633233 0.990123 -1.670556 10 6 0 -1.514166 -0.222332 -0.134540 11 6 0 -0.878699 -1.580806 0.288851 12 6 0 -1.367273 0.817532 1.004099 13 6 0 -2.998764 -0.433020 -0.467694 14 6 0 -0.818940 -2.561812 -0.886526 15 6 0 0.489523 -1.408333 0.897830 16 6 0 -3.943043 -0.806204 0.487297 17 6 0 -3.470907 -0.247386 -1.767009 18 6 0 2.659057 -0.984225 1.074821 19 6 0 -5.286129 -0.988540 0.208086 20 6 0 -4.810057 -0.419704 -2.100297 21 6 0 -3.203918 2.529734 1.300536 22 6 0 2.417621 -1.300301 2.383228 23 6 0 -5.695378 -0.787379 -1.100713 24 6 0 3.954115 -0.573982 0.498409 25 6 0 -2.799339 3.644605 -0.421926 26 6 0 5.152288 -0.726501 1.207360 27 6 0 3.990577 -0.017132 -0.785873 28 6 0 6.357730 -0.323853 0.655588 29 6 0 5.190620 0.387018 -1.349218 30 6 0 6.379815 0.236027 -0.627294 31 6 0 7.626022 0.652790 -1.204379 32 1 0 -1.530169 -1.997605 1.061714 33 1 0 -0.313134 1.081643 1.107662 34 1 0 -1.735336 0.429371 1.952661 35 1 0 -0.160344 -2.178822 -1.666816 36 1 0 -1.815101 -2.714627 -1.308432 37 1 0 -0.436358 -3.527018 -0.546663 38 1 0 -1.012754 1.183372 -1.366017 39 1 0 -2.758111 0.033527 -2.532416 40 1 0 -5.983029 -1.275096 0.985192 41 1 0 -5.163951 -0.273165 -3.113422 42 1 0 -3.613299 2.120597 2.212739 43 1 0 3.102537 -1.307121 3.218091 44 1 0 -2.866942 4.390584 -1.200536 45 1 0 5.152783 -1.174028 2.194952 46 1 0 3.064308 0.096966 -1.336230 47 1 0 7.280720 -0.446735 1.210532 48 1 0 5.210294 0.819825 -2.342943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755405 4.676627 0.000000 4 O 4.599846 4.266374 6.292667 0.000000 5 N 5.073717 3.506741 6.083406 2.957282 0.000000 6 N 2.560113 5.326249 8.705756 3.094915 4.810968 7 N 5.960589 4.643433 6.400540 2.824566 1.353465 8 N 7.159234 4.714121 5.975919 4.773178 2.188177 9 N 9.348031 12.813959 15.748253 9.486713 11.058867 10 C 3.851044 2.891716 5.669526 1.406734 2.467396 11 C 2.834481 3.107227 6.372502 2.392317 3.829920 12 C 3.663040 2.940699 6.368642 2.407098 1.449622 13 C 5.014808 2.369916 4.133590 2.419615 2.855133 14 C 3.920879 4.115159 6.398677 2.823942 5.019501 15 C 1.745042 4.151688 7.839024 3.014526 4.311876 16 C 5.234256 1.352246 3.588348 3.734389 3.369599 17 C 6.251326 3.613604 3.610506 2.745980 3.613002 18 C 2.534342 6.247176 9.962963 4.362989 5.656207 19 C 6.542600 2.333214 2.343800 4.864678 4.395193 20 C 7.400054 4.108181 2.353821 4.133921 4.586283 21 C 5.942879 3.577137 5.813167 4.189421 1.340483 22 C 1.715557 6.006614 10.147000 5.111210 5.867961 23 C 7.497717 3.587464 1.341106 4.989530 4.889805 24 C 3.981611 7.622115 11.115796 5.148928 6.606920 25 C 7.097794 5.188907 6.301254 4.032952 2.089257 26 C 4.705624 8.724215 12.422816 6.530651 7.789157 27 C 4.968946 8.020986 11.039593 4.835949 6.609600 28 C 6.079612 9.992413 13.521588 7.446512 8.794966 29 C 6.287206 9.382136 12.256463 6.007915 7.765361 30 C 6.759438 10.288493 13.446926 7.222901 8.785093 31 C 8.190473 11.681369 14.707511 8.451329 10.023342 32 H 2.775274 2.360149 6.080158 3.304472 4.075731 33 H 3.334452 3.904192 7.419197 2.568674 2.075250 34 H 3.346087 2.317274 6.386446 3.352840 2.059632 35 H 4.387990 4.966353 6.945074 2.534459 5.202463 36 H 4.787584 3.924748 5.467757 3.116402 5.151486 37 H 3.827557 4.629155 7.092697 3.850284 5.928582 38 H 5.212879 4.584296 6.350696 0.972467 2.488853 39 H 6.458470 4.491685 4.493315 2.328617 3.847600 40 H 6.949013 2.570441 2.608380 5.836212 5.085410 41 H 8.352875 5.191095 2.597628 4.752814 5.391888 42 H 5.822985 3.153021 5.825012 4.845580 2.128032 43 H 2.452439 6.815695 11.105729 6.150772 6.683449 44 H 8.043834 6.190962 6.756470 4.633703 3.130111 45 H 4.439280 8.714756 12.667120 7.041124 8.081581 46 H 4.898215 7.387500 10.111412 3.882291 5.891826 47 H 6.780239 10.858779 14.518134 8.493287 9.731419 48 H 7.108256 9.845635 12.366879 6.148416 8.026523 6 7 8 9 10 6 N 0.000000 7 N 5.130300 0.000000 8 N 6.980053 2.254789 0.000000 9 N 7.612555 10.698112 12.768151 0.000000 10 C 3.203415 2.980928 4.424070 10.334365 0.000000 11 C 2.491434 4.471343 5.864654 10.046183 1.558374 12 C 3.551171 2.430202 3.603351 10.353438 1.548998 13 C 4.652188 3.361883 4.203297 11.780304 1.536037 14 C 3.034519 5.407039 6.926091 10.127908 2.553818 15 C 1.297429 4.929536 6.487646 8.869566 2.546990 16 C 5.509480 4.205478 4.389658 12.885877 2.574302 17 C 5.475761 3.644288 4.509835 12.167618 2.548415 18 C 1.379286 6.027083 7.802592 6.864833 4.411215 19 C 6.842354 5.099672 4.860061 14.184253 3.864217 20 C 6.815273 4.634702 4.967801 13.523843 3.842662 21 C 6.049158 2.199935 1.323611 12.301054 3.533917 22 C 2.314162 6.502304 7.985056 7.766147 4.791672 23 C 7.380647 5.253425 5.111316 14.449682 4.328429 24 C 2.458216 6.738752 8.669698 5.389339 5.516011 25 C 6.440709 1.321883 1.355364 11.802926 4.085029 26 C 3.736032 7.974298 9.821196 4.831788 6.818834 27 C 2.841335 6.461960 8.566413 4.832337 5.546939 28 C 4.873840 8.821037 10.747665 3.509329 7.912102 29 C 4.223933 7.475734 9.609908 3.509784 6.841118 30 C 5.069638 8.599679 10.652211 2.595178 7.922615 31 C 6.470777 9.730675 11.798851 1.159995 9.244103 32 H 3.327949 4.961063 5.978746 10.940136 2.140765 33 H 2.963774 2.720377 4.198926 9.368263 2.164692 34 H 3.990928 3.305023 3.917093 10.997698 2.197736 35 H 2.808386 5.334568 7.110473 9.347151 2.829939 36 H 4.068585 5.512351 6.830464 11.091618 2.771302 37 H 3.274998 6.411623 7.883646 10.194370 3.500352 38 H 3.769391 1.992602 4.082449 9.652728 1.934930 39 H 5.246963 3.539883 4.826279 11.463882 2.713424 40 H 7.577869 5.922523 5.387768 15.027286 4.725764 41 H 7.554751 5.218159 5.569216 13.929826 4.711396 42 H 6.375107 3.227743 2.152829 12.897112 3.924971 43 H 3.356721 7.350422 8.732455 7.730769 5.807826 44 H 7.161919 2.101102 2.150392 12.001586 4.923956 45 H 4.091019 8.430853 10.131187 5.633758 7.126041 46 H 2.472426 5.646940 7.817843 5.649994 4.744305 47 H 5.836504 9.802044 11.669227 3.492065 8.899978 48 H 4.856348 7.560297 9.748712 3.492508 7.154125 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526746 2.528204 0.000000 14 C 1.532141 3.910895 3.075517 0.000000 15 C 1.507526 2.900597 3.870922 2.495299 0.000000 16 C 3.166953 3.088397 1.393893 3.837912 4.492076 17 C 3.567087 3.638457 1.394848 3.628326 4.912655 18 C 3.672788 4.411651 5.890170 4.293265 2.217672 19 C 4.447779 4.387820 2.448943 4.860981 5.831821 20 C 4.744655 4.797998 2.438514 4.689443 6.168606 21 C 4.829770 2.528393 3.456390 6.032843 5.414060 22 C 3.915460 4.551114 6.182002 4.770537 2.436316 23 C 5.075510 5.073309 2.792492 5.193663 6.529377 24 C 4.941022 5.523513 7.021093 5.352716 3.585955 25 C 5.612395 3.475155 4.082755 6.531266 6.171755 26 C 6.160057 6.702987 8.326559 6.588497 4.722508 27 C 5.225893 5.710273 7.008929 5.442148 4.126460 28 C 7.353933 7.816642 9.424312 7.674058 5.972489 29 C 6.587278 6.980644 8.277412 6.710029 5.511154 30 C 7.538317 7.938322 9.403767 7.727689 6.302814 31 C 8.919023 9.261959 10.705502 9.041686 7.719918 32 H 1.093368 2.820435 2.635107 2.149376 2.110275 33 H 2.842349 1.091645 3.462449 4.184183 2.624551 34 H 2.746434 1.088995 2.863230 4.224682 3.072430 35 H 2.167554 4.191492 3.541517 1.090542 2.755611 36 H 2.171109 4.245527 2.704372 1.092563 3.447505 37 H 2.163675 4.706015 4.018082 1.092474 2.726287 38 H 3.224474 2.424246 2.713658 3.780724 3.754834 39 H 3.754704 3.880210 2.130412 3.633885 4.938894 40 H 5.160671 5.068003 3.424297 5.641522 6.474513 41 H 5.625724 5.705994 3.422494 5.392225 7.024281 42 H 4.987962 2.864162 3.752777 6.272069 5.569155 43 H 4.950312 5.421726 7.181569 5.813786 3.495954 44 H 6.467525 4.458264 4.880736 7.254565 7.021142 45 H 6.338570 6.920663 8.607351 6.861700 4.845969 46 H 4.582915 5.063128 6.147851 4.727679 3.726455 47 H 8.289255 8.742355 10.415585 8.629931 6.866062 48 H 7.054446 7.380182 8.513214 7.064580 6.144345 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630580 6.796719 0.000000 19 C 1.383866 2.783045 7.992323 0.000000 20 C 2.756217 1.390718 8.135583 2.424634 0.000000 21 C 3.512285 4.146505 6.839103 4.231702 4.779595 22 C 6.655579 7.280650 1.367525 8.011005 8.550835 23 C 2.364911 2.384075 8.635292 1.385967 1.384972 24 C 7.900579 7.769796 1.475712 9.254093 9.142635 25 C 4.684490 4.172270 7.311662 5.295948 4.835134 26 C 9.124138 9.134327 2.510019 10.489412 10.501573 27 C 8.073780 7.529236 2.484028 9.380237 8.907352 28 C 10.313433 10.123089 3.780480 11.671397 11.503197 29 C 9.392569 8.694772 3.763653 10.680806 10.061235 30 C 10.435035 9.928210 4.269690 11.759748 11.305439 31 C 11.782772 11.147588 5.704850 13.092466 12.514351 32 H 2.751609 3.851157 4.310073 3.981724 4.821384 33 H 4.138243 4.472313 3.619780 5.461279 5.724278 34 H 2.923681 4.160067 4.698888 4.202635 5.157645 35 H 4.564328 3.834099 4.110068 5.586206 4.990213 36 H 3.375627 3.006537 5.356517 4.162600 3.855318 37 H 4.557273 4.631816 4.321643 5.525739 5.585554 38 H 3.997471 2.872347 4.913081 5.045466 4.186708 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865431 8.647443 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413510 4.633144 7.090644 4.060016 5.146615 43 H 7.572870 8.317718 2.212361 8.918034 9.575066 44 H 5.568965 4.711308 8.037567 6.063964 5.265372 45 H 9.262043 9.535399 2.740327 10.627931 10.875493 46 H 7.296844 6.558444 2.673269 8.561135 7.928201 47 H 11.252784 11.158091 4.654792 12.618405 12.535917 48 H 9.717912 8.765495 4.630823 10.952298 10.099641 21 22 23 24 25 21 C 0.000000 22 C 6.887895 0.000000 23 C 4.793392 8.844302 0.000000 24 C 7.843079 2.537892 9.783426 0.000000 25 C 2.091290 7.716065 5.337628 8.015774 0.000000 26 C 8.968719 3.031554 11.090661 1.400534 9.218976 27 C 7.912040 3.763497 9.721632 1.400282 7.722936 28 C 9.999201 4.411649 12.189210 2.421701 10.038008 29 C 9.059839 4.946485 10.951982 2.422021 8.678202 30 C 10.041193 5.207929 12.127727 2.794162 9.793745 31 C 11.273204 6.619134 13.399423 4.229345 10.874344 32 H 4.832729 4.221099 4.846617 5.693978 5.970470 33 H 3.238950 3.841582 6.110540 4.617542 3.884537 34 H 2.644527 4.519315 5.146407 5.957467 4.136242 35 H 6.343423 4.880631 5.735258 4.918586 6.513551 36 H 6.019871 5.791771 4.337508 6.413337 6.495725 37 H 6.910555 4.657008 5.955660 5.393408 7.551914 38 H 3.704644 5.656230 5.087358 5.588753 3.184472 39 H 4.595792 7.261601 3.369154 7.389785 4.182792 40 H 4.722248 8.516223 2.161390 9.973732 6.026551 41 H 5.583994 9.420637 2.144255 9.811979 5.308904 42 H 1.080325 6.935677 4.875484 8.213735 3.150650 43 H 7.626916 1.079885 9.814555 2.942677 8.520649 44 H 3.135550 8.553136 5.900959 8.605820 1.080411 45 H 9.184350 2.744541 11.344315 2.162203 9.659375 46 H 7.222295 4.025534 8.807362 2.146585 6.914047 47 H 10.899317 5.074793 13.184726 3.404353 11.000526 48 H 9.327255 5.884781 11.093238 3.404991 8.707693 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788814 1.385928 2.426258 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454139 1.435183 32 H 6.803834 6.149349 8.073744 7.527817 8.391050 33 H 5.757618 4.828531 6.832292 6.067130 6.965681 34 H 7.023595 6.362783 8.230884 7.672878 8.517583 35 H 6.212423 4.762259 7.163782 5.942829 7.048814 36 H 7.669836 6.423040 8.738898 7.661722 8.736530 37 H 6.492493 5.654580 7.606925 6.901206 7.786348 38 H 6.948211 5.177944 7.789907 6.254303 7.489543 39 H 8.782823 6.971209 9.663831 8.044080 9.336604 40 H 11.151036 10.207446 12.381754 11.535272 12.558802 41 H 11.193725 9.449255 12.122588 10.524514 11.819418 42 H 9.271045 8.448698 10.383712 9.654109 10.558396 43 H 2.929443 4.299350 4.257877 5.300047 5.282882 44 H 9.812776 8.162443 10.524527 8.998608 10.153397 45 H 1.084260 3.402124 2.131745 3.872911 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797736 0.000000 33 H 8.280076 3.311352 0.000000 34 H 9.881895 2.593472 1.778241 0.000000 35 H 8.298155 3.058454 4.283889 4.731161 0.000000 36 H 10.024228 2.492569 4.743952 4.530542 1.775879 37 H 9.105238 2.474349 4.898135 4.856643 1.774418 38 H 8.656565 4.034875 2.572723 3.479119 3.481585 39 H 10.487010 4.307100 4.508505 4.617215 3.520247 40 H 13.918234 4.511744 6.141410 4.678044 6.461696 41 H 12.964770 5.797398 6.571414 6.157447 5.546195 42 H 11.838645 4.756457 3.632040 2.540597 6.742319 43 H 6.622795 5.156423 4.671928 5.293556 5.938735 44 H 11.138825 6.907510 4.774809 5.187908 7.120406 45 H 4.583626 6.828203 6.012196 7.076424 6.644711 46 H 4.597343 5.589865 4.283609 5.827854 3.960667 47 H 2.675815 8.947576 7.746815 9.088872 8.163866 48 H 2.675812 8.059991 6.517936 8.175968 6.188117 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980134 4.815739 0.000000 39 H 3.152737 4.691613 2.393511 0.000000 40 H 4.970370 6.179263 6.022945 4.948348 0.000000 41 H 4.520345 6.286967 4.733641 2.493932 4.298068 42 H 6.245923 7.042927 4.522026 5.253923 4.318938 43 H 6.830348 5.623619 6.644714 8.319426 9.355980 44 H 7.183455 8.308051 3.708316 4.557378 6.825491 45 H 7.949752 6.655187 7.500112 9.294538 11.201787 46 H 5.631559 5.100131 4.219431 5.944362 9.440649 47 H 9.706827 8.492890 8.836152 10.724665 13.291501 48 H 7.932134 7.348902 6.309745 8.009347 11.864049 41 42 43 44 45 41 H 0.000000 42 H 6.041739 0.000000 43 H 10.463840 7.606737 0.000000 44 H 5.539489 4.166573 9.360704 0.000000 45 H 11.637242 9.364778 2.295220 10.334903 0.000000 46 H 8.426130 7.828199 4.766000 7.323475 4.294927 47 H 13.175605 11.237227 4.714634 11.497302 2.454823 48 H 10.460079 10.015091 6.315983 8.904895 4.956939 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833778 0.0627169 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9223762883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8802596063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000003 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2866 1258. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000582 -0.000003567 -0.000002361 2 9 0.000000410 -0.000002281 -0.000000400 3 9 -0.000000340 0.000002010 0.000000475 4 8 -0.000000164 0.000001793 0.000000694 5 7 0.000000117 -0.000000884 0.000003123 6 7 0.000000029 -0.000000411 -0.000001605 7 7 0.000000011 0.000000491 0.000004110 8 7 0.000000295 -0.000000701 0.000005846 9 7 -0.000000379 0.000001927 -0.000000543 10 6 -0.000000084 0.000000141 0.000000115 11 6 -0.000000007 -0.000000338 -0.000001731 12 6 0.000000289 -0.000001351 0.000001523 13 6 -0.000000169 0.000000826 0.000000290 14 6 -0.000000233 0.000001120 -0.000003085 15 6 0.000000217 -0.000001344 -0.000001848 16 6 0.000000063 -0.000000470 -0.000000030 17 6 -0.000000359 0.000002256 0.000000596 18 6 0.000000235 -0.000001696 -0.000001881 19 6 0.000000057 -0.000000170 0.000000041 20 6 -0.000000519 0.000002882 0.000000686 21 6 0.000000400 -0.000001630 0.000004234 22 6 0.000000454 -0.000003019 -0.000002049 23 6 -0.000000270 0.000001563 0.000000377 24 6 0.000000119 -0.000000740 -0.000001520 25 6 0.000000026 0.000000459 0.000005516 26 6 0.000000310 -0.000001929 -0.000002095 27 6 -0.000000204 0.000001045 -0.000000757 28 6 0.000000139 -0.000001062 -0.000001726 29 6 -0.000000297 0.000001612 -0.000000593 30 6 -0.000000177 0.000000596 -0.000001031 31 6 -0.000000165 0.000001375 -0.000000837 32 1 0.000000184 -0.000001377 -0.000002180 33 1 0.000000284 -0.000001466 0.000001636 34 1 0.000000479 -0.000002613 0.000001078 35 1 -0.000000444 0.000002155 -0.000002693 36 1 -0.000000367 0.000001751 -0.000003041 37 1 -0.000000226 0.000000696 -0.000004429 38 1 -0.000000311 0.000001828 0.000001812 39 1 -0.000000588 0.000003376 0.000000799 40 1 0.000000190 -0.000001149 -0.000000189 41 1 -0.000000714 0.000004211 0.000000945 42 1 0.000000583 -0.000002838 0.000003760 43 1 0.000000700 -0.000004336 -0.000002314 44 1 -0.000000144 0.000001635 0.000006572 45 1 0.000000498 -0.000003077 -0.000002658 46 1 -0.000000294 0.000001622 -0.000000466 47 1 0.000000284 -0.000001829 -0.000002162 48 1 -0.000000498 0.000002908 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000047 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -2.22D-10 DEPred=-9.61D-12 R= 2.31D+01 Trust test= 2.31D+01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-7.16222470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987535D-03 Quartic linear search produced a step of -0.05606. Iteration 1 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64663 0.00000 -0.00000 0.00000 0.00000 2.64663 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92108 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20546 -0.00000 -0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11085 -0.00000 0.00000 -0.00000 0.00000 2.11085 A59 2.25128 0.00000 -0.00000 0.00000 0.00000 2.25128 A60 2.06825 0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 -0.00000 -0.00000 -0.00000 3.12250 D5 -2.84317 0.00000 -0.00000 -0.00000 -0.00001 -2.84317 D6 -0.75742 -0.00000 -0.00000 -0.00000 -0.00001 -0.75742 D7 1.35577 -0.00000 -0.00000 -0.00001 -0.00001 1.35576 D8 3.03743 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00982 D10 -1.02796 0.00000 0.00000 0.00001 0.00001 -1.02795 D11 1.05840 0.00000 0.00000 0.00001 0.00001 1.05841 D12 3.12152 0.00000 0.00000 0.00001 0.00001 3.12153 D13 1.97336 0.00000 0.00000 0.00001 0.00001 1.97337 D14 -2.22347 0.00000 0.00000 0.00001 0.00001 -2.22346 D15 -0.16035 0.00000 0.00000 0.00001 0.00001 -0.16033 D16 -0.01600 -0.00000 -0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 0.00000 0.00000 3.13214 D18 -3.02901 -0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11912 0.00000 -0.00000 -0.00001 -0.00001 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12642 0.00000 0.00000 -0.00000 0.00000 -3.12642 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13411 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92120 -0.00000 0.00000 0.00000 0.00000 -0.92119 D31 1.25049 0.00000 0.00000 0.00000 0.00000 1.25049 D32 -2.98704 -0.00000 0.00000 0.00000 0.00000 -2.98704 D33 -2.99201 0.00000 0.00000 0.00000 0.00000 -2.99200 D34 -0.82032 0.00000 0.00000 0.00000 0.00000 -0.82032 D35 1.22533 0.00000 0.00000 0.00000 0.00000 1.22534 D36 1.17483 0.00000 0.00000 0.00000 0.00000 1.17483 D37 -2.93667 0.00000 0.00000 0.00000 0.00000 -2.93666 D38 -0.89101 0.00000 0.00000 0.00000 0.00000 -0.89101 D39 1.23014 0.00000 0.00000 0.00000 0.00000 1.23014 D40 -0.85401 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99825 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20079 0.00000 0.00000 0.00000 0.00000 1.20079 D44 -0.90641 0.00000 0.00000 0.00000 0.00000 -0.90641 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88804 D46 -2.97219 0.00000 0.00000 0.00000 0.00000 -2.97219 D47 1.20380 0.00000 0.00000 0.00000 0.00000 1.20380 D48 -3.07157 0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06357 0.00000 0.00000 0.00001 0.00001 0.06357 D50 1.14875 0.00000 0.00000 0.00000 0.00000 1.14875 D51 -1.99930 0.00000 0.00000 0.00000 0.00001 -1.99930 D52 -0.96995 0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16519 0.00000 0.00000 0.00000 0.00001 2.16519 D54 1.11855 -0.00000 0.00000 -0.00000 -0.00000 1.11855 D55 -0.98383 -0.00000 0.00000 -0.00000 -0.00000 -0.98383 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10826 D59 1.02058 0.00000 0.00000 -0.00000 -0.00000 1.02058 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05665 0.00000 0.00000 -0.00000 -0.00000 1.05665 D62 -1.03103 0.00000 0.00000 -0.00000 -0.00000 -1.03103 D63 1.92997 0.00000 0.00000 0.00000 0.00000 1.92997 D64 -1.22230 0.00000 0.00000 0.00000 0.00000 -1.22230 D65 -2.17099 0.00000 0.00000 0.00000 0.00000 -2.17098 D66 0.95993 0.00000 0.00000 0.00000 0.00000 0.95993 D67 -0.10478 0.00000 0.00000 0.00000 0.00000 -0.10478 D68 3.02613 0.00000 0.00000 0.00000 0.00000 3.02614 D69 -0.00454 0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12335 0.00000 0.00000 0.00000 0.00000 -3.12335 D87 3.13046 -0.00000 -0.00000 0.00000 0.00000 3.13046 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00410 D89 -2.92638 0.00000 0.00000 -0.00001 -0.00000 -2.92639 D90 0.21683 0.00000 0.00000 -0.00001 -0.00000 0.21683 D91 0.22987 0.00000 0.00000 -0.00001 -0.00000 0.22987 D92 -2.91010 0.00000 0.00000 -0.00001 -0.00000 -2.91010 D93 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13066 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 0.00000 0.00000 -0.00000 0.00000 -3.11920 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13283 D106 -0.00620 -0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 0.00000 0.00000 3.12349 D112 -0.01140 0.00000 -0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.128821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701220 2.596203 2 9 0 -3.549693 -1.000021 1.766469 3 9 0 -6.991840 -0.956908 -1.399064 4 8 0 -0.814830 0.236569 -1.265579 5 7 0 -2.119280 2.019134 0.700734 6 7 0 1.555796 -1.052655 0.249854 7 7 0 -1.848989 2.725792 -0.421516 8 7 0 -3.658873 3.572134 0.623519 9 7 0 8.633230 0.990137 -1.670547 10 6 0 -1.514165 -0.222335 -0.134545 11 6 0 -0.878700 -1.580809 0.288846 12 6 0 -1.367267 0.817530 1.004093 13 6 0 -2.998764 -0.433019 -0.467695 14 6 0 -0.818942 -2.561816 -0.886531 15 6 0 0.489522 -1.408339 0.897827 16 6 0 -3.943043 -0.806196 0.487299 17 6 0 -3.470909 -0.247392 -1.767011 18 6 0 2.659055 -0.984229 1.074820 19 6 0 -5.286130 -0.988530 0.208091 20 6 0 -4.810060 -0.419709 -2.100296 21 6 0 -3.203902 2.529740 1.300543 22 6 0 2.417618 -1.300309 2.383226 23 6 0 -5.695380 -0.787376 -1.100708 24 6 0 3.954113 -0.573982 0.498410 25 6 0 -2.799338 3.644602 -0.421928 26 6 0 5.152286 -0.726498 1.207363 27 6 0 3.990575 -0.017132 -0.785871 28 6 0 6.357727 -0.323847 0.655593 29 6 0 5.190618 0.387021 -1.349215 30 6 0 6.379812 0.236033 -0.627290 31 6 0 7.626020 0.652800 -1.204372 32 1 0 -1.530172 -1.997609 1.061709 33 1 0 -0.313128 1.081639 1.107652 34 1 0 -1.735328 0.429369 1.952657 35 1 0 -0.160345 -2.178826 -1.666821 36 1 0 -1.815103 -2.714630 -1.308437 37 1 0 -0.436360 -3.527022 -0.546667 38 1 0 -1.012758 1.183367 -1.366026 39 1 0 -2.758113 0.033515 -2.532420 40 1 0 -5.983029 -1.275081 0.985199 41 1 0 -5.163955 -0.273175 -3.113421 42 1 0 -3.613275 2.120609 2.212753 43 1 0 3.102534 -1.307130 3.218090 44 1 0 -2.866946 4.390579 -1.200539 45 1 0 5.152780 -1.174026 2.194955 46 1 0 3.064307 0.096964 -1.336230 47 1 0 7.280717 -0.446727 1.210538 48 1 0 5.210293 0.819829 -2.342939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755402 4.676627 0.000000 4 O 4.599850 4.266374 6.292667 0.000000 5 N 5.073719 3.506732 6.083405 2.957282 0.000000 6 N 2.560113 5.326248 8.705756 3.094916 4.810963 7 N 5.960594 4.643421 6.400531 2.824564 1.353465 8 N 7.159233 4.714113 5.975930 4.773183 2.188177 9 N 9.348031 12.813954 15.748254 9.486711 11.058855 10 C 3.851045 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107231 6.372501 2.392317 3.829920 12 C 3.663042 2.940695 6.368643 2.407097 1.449622 13 C 5.014808 2.369916 4.133590 2.419615 2.855132 14 C 3.920878 4.115168 6.398679 2.823942 5.019501 15 C 1.745042 4.151689 7.839023 3.014528 4.311875 16 C 5.234254 1.352246 3.588348 3.734389 3.369594 17 C 6.251325 3.613604 3.610506 2.745980 3.613005 18 C 2.534342 6.247173 9.962962 4.362991 5.656202 19 C 6.542598 2.333214 2.343800 4.864678 4.395189 20 C 7.400052 4.108181 2.353821 4.133922 4.586286 21 C 5.942877 3.577131 5.813180 4.189425 1.340483 22 C 1.715557 6.006610 10.146997 5.111213 5.867958 23 C 7.497715 3.587464 1.341106 4.989530 4.889804 24 C 3.981611 7.622111 11.115796 5.148929 6.606912 25 C 7.097797 5.188895 6.301251 4.032953 2.089256 26 C 4.705624 8.724211 12.422816 6.530652 7.789149 27 C 4.968946 8.020982 11.039594 4.835949 6.609592 28 C 6.079612 9.992408 13.521587 7.446512 8.794956 29 C 6.287206 9.382132 12.256464 6.007914 7.765351 30 C 6.759439 10.288488 13.446927 7.222900 8.785082 31 C 8.190474 11.681364 14.707511 8.451327 10.023331 32 H 2.775274 2.360155 6.080155 3.304472 4.075730 33 H 3.334457 3.904190 7.419198 2.568672 2.075251 34 H 3.346085 2.317271 6.386448 3.352840 2.059632 35 H 4.387989 4.966360 6.945077 2.534458 5.202462 36 H 4.787582 3.924759 5.467761 3.116401 5.151487 37 H 3.827554 4.629165 7.092700 3.850284 5.928582 38 H 5.212886 4.584293 6.350692 0.972467 2.488854 39 H 6.458470 4.491685 4.493315 2.328618 3.847606 40 H 6.949011 2.570441 2.608380 5.836212 5.085404 41 H 8.352872 5.191096 2.597629 4.752815 5.391893 42 H 5.822979 3.153021 5.825035 4.845585 2.128032 43 H 2.452439 6.815690 11.105726 6.150775 6.683446 44 H 8.043839 6.190949 6.756462 4.633703 3.130110 45 H 4.439281 8.714753 12.667120 7.041125 8.081574 46 H 4.898215 7.387496 10.111413 3.882291 5.891819 47 H 6.780239 10.858774 14.518133 8.493288 9.731409 48 H 7.108257 9.845630 12.366881 6.148415 8.026513 6 7 8 9 10 6 N 0.000000 7 N 5.130298 0.000000 8 N 6.980049 2.254789 0.000000 9 N 7.612555 10.698107 12.768134 0.000000 10 C 3.203414 2.980925 4.424074 10.334361 0.000000 11 C 2.491434 4.471341 5.864657 10.046183 1.558374 12 C 3.551165 2.430202 3.603351 10.353426 1.548998 13 C 4.652187 3.361875 4.203302 11.780302 1.536037 14 C 3.034521 5.407035 6.926096 10.127911 2.553819 15 C 1.297429 4.929537 6.487645 8.869566 2.546990 16 C 5.509479 4.205467 4.389657 12.885874 2.574302 17 C 5.475761 3.644283 4.509850 12.167619 2.548415 18 C 1.379286 6.027084 7.802585 6.864833 4.411214 19 C 6.842354 5.099660 4.860063 14.184251 3.864217 20 C 6.815273 4.634697 4.967818 13.523845 3.842662 21 C 6.049151 2.199935 1.323611 12.301034 3.533921 22 C 2.314162 6.502308 7.985050 7.766147 4.791672 23 C 7.380647 5.253415 5.111326 14.449682 4.328429 24 C 2.458217 6.738751 8.669688 5.389339 5.516009 25 C 6.440707 1.321883 1.355364 11.802917 4.085028 26 C 3.736032 7.974297 9.821183 4.831788 6.818832 27 C 2.841334 6.461958 8.566404 4.832337 5.546936 28 C 4.873841 8.821035 10.747650 3.509329 7.912099 29 C 4.223933 7.475730 9.609897 3.509784 6.841115 30 C 5.069638 8.599675 10.652197 2.595178 7.922612 31 C 6.470777 9.730670 11.798835 1.159995 9.244099 32 H 3.327949 4.961060 5.978747 10.940136 2.140765 33 H 2.963766 2.720380 4.198924 9.368249 2.164692 34 H 3.990919 3.305023 3.917092 10.997684 2.197736 35 H 2.808389 5.334565 7.110478 9.347155 2.829940 36 H 4.068586 5.512347 6.830472 11.091622 2.771303 37 H 3.275000 6.411620 7.883651 10.194375 3.500352 38 H 3.769394 1.992600 4.082453 9.652727 1.934930 39 H 5.246963 3.539883 4.826297 11.463884 2.713424 40 H 7.577869 5.922510 5.387765 15.027283 4.725764 41 H 7.554751 5.218156 5.569237 13.929829 4.711396 42 H 6.375098 3.227743 2.152829 12.897088 3.924978 43 H 3.356721 7.350426 8.732448 7.730770 5.807826 44 H 7.161919 2.101101 2.150392 12.001581 4.923955 45 H 4.091020 8.430853 10.131174 5.633758 7.126040 46 H 2.472425 5.646939 7.817837 5.649994 4.744302 47 H 5.836504 9.802041 11.669210 3.492065 8.899975 48 H 4.856348 7.560292 9.748701 3.492508 7.154121 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528204 0.000000 14 C 1.532141 3.910894 3.075520 0.000000 15 C 1.507526 2.900595 3.870922 2.495299 0.000000 16 C 3.166955 3.088395 1.393893 3.837918 4.492076 17 C 3.567085 3.638459 1.394848 3.628324 4.912654 18 C 3.672788 4.411645 5.890170 4.293266 2.217672 19 C 4.447780 4.387819 2.448943 4.860987 5.831820 20 C 4.744654 4.798000 2.438514 4.689442 6.168605 21 C 4.829773 2.528393 3.456398 6.032849 5.414058 22 C 3.915460 4.551111 6.182001 4.770538 2.436316 23 C 5.075510 5.073310 2.792492 5.193665 6.529376 24 C 4.941022 5.523505 7.021092 5.352718 3.585955 25 C 5.612394 3.475155 4.082752 6.531267 6.171755 26 C 6.160058 6.702978 8.326558 6.588500 4.722509 27 C 5.225892 5.710264 7.008927 5.442150 4.126459 28 C 7.353934 7.816632 9.424310 7.674062 5.972489 29 C 6.587277 6.980634 8.277410 6.710031 5.511153 30 C 7.538317 7.938312 9.403765 7.727692 6.302814 31 C 8.919023 9.261947 10.705500 9.041689 7.719918 32 H 1.093368 2.820436 2.635105 2.149376 2.110274 33 H 2.842349 1.091645 3.462449 4.184181 2.624550 34 H 2.746433 1.088995 2.863231 4.224682 3.072425 35 H 2.167554 4.191490 3.541520 1.090542 2.755612 36 H 2.171109 4.245528 2.704376 1.092563 3.447505 37 H 2.163675 4.706015 4.018084 1.092474 2.726287 38 H 3.224476 2.424248 2.713655 3.780724 3.754838 39 H 3.754700 3.880213 2.130412 3.633879 4.938893 40 H 5.160674 5.068001 3.424297 5.641530 6.474513 41 H 5.625721 5.705997 3.422494 5.392222 7.024280 42 H 4.987967 2.864162 3.752791 6.272077 5.569151 43 H 4.950312 5.421723 7.181568 5.813786 3.495954 44 H 6.467524 4.458264 4.880731 7.254565 7.021144 45 H 6.338571 6.920655 8.607350 6.861704 4.845970 46 H 4.582914 5.063119 6.147850 4.727680 3.726454 47 H 8.289255 8.742345 10.415584 8.629934 6.866063 48 H 7.054445 7.380171 8.513213 7.064582 6.144345 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630579 6.796719 0.000000 19 C 1.383866 2.783045 7.992321 0.000000 20 C 2.756217 1.390718 8.135583 2.424634 0.000000 21 C 3.512287 4.146521 6.839093 4.231707 4.779612 22 C 6.655577 7.280649 1.367525 8.011002 8.550833 23 C 2.364911 2.384075 8.635291 1.385967 1.384972 24 C 7.900577 7.769797 1.475712 9.254092 9.142636 25 C 4.684481 4.172274 7.311661 5.295939 4.835136 26 C 9.124136 9.134327 2.510019 10.489410 10.501574 27 C 8.073778 7.529236 2.484028 9.380236 8.907354 28 C 10.313431 10.123089 3.780481 11.671395 11.503198 29 C 9.392567 8.694773 3.763653 10.680804 10.061236 30 C 10.435032 9.928211 4.269690 11.759746 11.305440 31 C 11.782769 11.147589 5.704851 13.092464 12.514352 32 H 2.751611 3.851153 4.310073 3.981724 4.821380 33 H 4.138242 4.472314 3.619773 5.461278 5.724279 34 H 2.923680 4.160069 4.698878 4.202636 5.157648 35 H 4.564334 3.834098 4.110070 5.586212 4.990214 36 H 3.375636 3.006534 5.356518 4.162608 3.855317 37 H 4.557281 4.631814 4.321644 5.525746 5.585553 38 H 3.997468 2.872345 4.913086 5.045462 4.186706 39 H 3.350802 1.082976 6.587388 3.865986 2.145374 40 H 2.151581 3.865431 8.647441 1.082440 3.409956 41 H 3.839261 2.163305 8.902047 3.399868 1.083115 42 H 3.413521 4.633164 7.090630 4.060032 5.146639 43 H 7.572867 8.317717 2.212361 8.918031 9.575065 44 H 5.568954 4.711309 8.037568 6.063951 5.265370 45 H 9.262041 9.535399 2.740327 10.627929 10.875493 46 H 7.296842 6.558445 2.673269 8.561134 7.928202 47 H 11.252781 11.158091 4.654792 12.618403 12.535918 48 H 9.717910 8.765496 4.630823 10.952297 10.099643 21 22 23 24 25 21 C 0.000000 22 C 6.887886 0.000000 23 C 4.793404 8.844300 0.000000 24 C 7.843066 2.537892 9.783426 0.000000 25 C 2.091290 7.716065 5.337624 8.015770 0.000000 26 C 8.968704 3.031554 11.090661 1.400534 9.218971 27 C 7.912028 3.763497 9.721632 1.400282 7.722932 28 C 9.999184 4.411649 12.189210 2.421701 10.038002 29 C 9.059825 4.946486 10.951982 2.422022 8.678196 30 C 10.041176 5.207930 12.127727 2.794162 9.793739 31 C 11.273185 6.619134 13.399423 4.229345 10.874336 32 H 4.832732 4.221099 4.846615 5.693979 5.970469 33 H 3.238947 3.841580 6.110541 4.617532 3.884538 34 H 2.644526 4.519307 5.146409 5.957456 4.136241 35 H 6.343428 4.880632 5.735262 4.918589 6.513552 36 H 6.019880 5.791771 4.337512 6.413339 6.495725 37 H 6.910560 4.657008 5.955662 5.393411 7.551915 38 H 3.704649 5.656237 5.087354 5.588757 3.184473 39 H 4.595810 7.261601 3.369154 7.389787 4.182801 40 H 4.722250 8.516220 2.161390 9.973730 6.026539 41 H 5.584014 9.420636 2.144255 9.811981 5.308910 42 H 1.080325 6.935663 4.875506 8.213717 3.150649 43 H 7.626906 1.079885 9.814553 2.942677 8.520649 44 H 3.135550 8.553139 5.900951 8.605820 1.080411 45 H 9.184334 2.744541 11.344315 2.162203 9.659371 46 H 7.222286 4.025534 8.807363 2.146585 6.914045 47 H 10.899298 5.074793 13.184726 3.404353 11.000520 48 H 9.327242 5.884782 11.093239 3.404991 8.707687 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435183 32 H 6.803835 6.149348 8.073745 7.527816 8.391050 33 H 5.757608 4.828518 6.832280 6.067117 6.965667 34 H 7.023583 6.362772 8.230871 7.672866 8.517570 35 H 6.212426 4.762262 7.163785 5.942832 7.048818 36 H 7.669839 6.423042 8.738902 7.661724 8.736533 37 H 6.492497 5.654582 7.606930 6.901210 7.786353 38 H 6.948214 5.177945 7.789909 6.254304 7.489544 39 H 8.782824 6.971211 9.663833 8.044082 9.336606 40 H 11.151033 10.207444 12.381751 11.535270 12.558799 41 H 11.193726 9.449258 12.122590 10.524517 11.819421 42 H 9.271024 8.448682 10.383689 9.654091 10.558374 43 H 2.929444 4.299350 4.257877 5.300048 5.282883 44 H 9.812775 8.162442 10.524525 8.998606 10.153394 45 H 1.084260 3.402124 2.131745 3.872911 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797736 0.000000 33 H 8.280062 3.311355 0.000000 34 H 9.881881 2.593472 1.778241 0.000000 35 H 8.298159 3.058454 4.283886 4.731160 0.000000 36 H 10.024231 2.492569 4.743951 4.530544 1.775879 37 H 9.105243 2.474349 4.898134 4.856642 1.774418 38 H 8.656564 4.034876 2.572725 3.479120 3.481584 39 H 10.487012 4.307095 4.508507 4.617218 3.520243 40 H 13.918231 4.511745 6.141409 4.678044 6.461704 41 H 12.964773 5.797393 6.571416 6.157451 5.546194 42 H 11.838621 4.756462 3.632035 2.540596 6.742326 43 H 6.622795 5.156423 4.671928 5.293548 5.938736 44 H 11.138821 6.907508 4.774811 5.187908 7.120407 45 H 4.583626 6.828205 6.012188 7.076413 6.644715 46 H 4.597343 5.589863 4.283598 5.827843 3.960668 47 H 2.675814 8.947577 7.746804 9.088859 8.163870 48 H 2.675812 8.059990 6.517922 8.175956 6.188120 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980132 4.815740 0.000000 39 H 3.152729 4.691606 2.393512 0.000000 40 H 4.970380 6.179271 6.022941 4.948348 0.000000 41 H 4.520341 6.286963 4.733639 2.493932 4.298068 42 H 6.245937 7.042934 4.522031 5.253944 4.318950 43 H 6.830348 5.623618 6.644721 8.319427 9.355976 44 H 7.183453 8.308050 3.708316 4.557385 6.825476 45 H 7.949755 6.655191 7.500116 9.294539 11.201785 46 H 5.631560 5.100132 4.219433 5.944364 9.440648 47 H 9.706831 8.492895 8.836154 10.724666 13.291498 48 H 7.932136 7.348905 6.309745 8.009349 11.864047 41 42 43 44 45 41 H 0.000000 42 H 6.041766 0.000000 43 H 10.463839 7.606720 0.000000 44 H 5.539491 4.166573 9.360708 0.000000 45 H 11.637243 9.364757 2.295220 10.334903 0.000000 46 H 8.426132 7.828187 4.766001 7.323476 4.294927 47 H 13.175606 11.237202 4.714634 11.497299 2.454823 48 H 10.460082 10.015074 6.315983 8.904893 4.956939 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833777 0.0627169 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9225528117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8804361379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3354 2480. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2802 2463. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000003474 -0.000002286 2 9 0.000000398 -0.000002259 -0.000000389 3 9 -0.000000377 0.000002004 0.000000457 4 8 -0.000000196 0.000001566 0.000000614 5 7 0.000000350 -0.000000905 0.000003499 6 7 0.000000070 -0.000000512 -0.000001688 7 7 -0.000000084 0.000000642 0.000004108 8 7 0.000000290 -0.000000728 0.000005557 9 7 -0.000000262 0.000001928 -0.000000600 10 6 0.000000014 0.000000176 0.000000117 11 6 0.000000005 -0.000000348 -0.000001803 12 6 0.000000317 -0.000001380 0.000001571 13 6 -0.000000100 0.000000707 0.000000321 14 6 -0.000000262 0.000001181 -0.000003024 15 6 0.000000156 -0.000001275 -0.000001894 16 6 0.000000102 -0.000000586 -0.000000068 17 6 -0.000000421 0.000002305 0.000000522 18 6 0.000000290 -0.000001553 -0.000001756 19 6 -0.000000015 -0.000000169 -0.000000007 20 6 -0.000000489 0.000002881 0.000000668 21 6 0.000000285 -0.000001675 0.000004097 22 6 0.000000472 -0.000003115 -0.000002156 23 6 -0.000000219 0.000001576 0.000000462 24 6 0.000000044 -0.000000745 -0.000001570 25 6 -0.000000067 0.000000721 0.000005622 26 6 0.000000263 -0.000001925 -0.000002085 27 6 -0.000000191 0.000001018 -0.000000706 28 6 0.000000208 -0.000001011 -0.000001869 29 6 -0.000000213 0.000001611 -0.000000567 30 6 -0.000000073 0.000000591 -0.000001036 31 6 -0.000000449 0.000001331 -0.000000714 32 1 0.000000165 -0.000001360 -0.000002181 33 1 0.000000288 -0.000001463 0.000001625 34 1 0.000000494 -0.000002572 0.000001082 35 1 -0.000000424 0.000002164 -0.000002722 36 1 -0.000000386 0.000001758 -0.000003059 37 1 -0.000000230 0.000000686 -0.000004427 38 1 -0.000000332 0.000001768 0.000001911 39 1 -0.000000571 0.000003415 0.000000813 40 1 0.000000212 -0.000001172 -0.000000186 41 1 -0.000000717 0.000004227 0.000000954 42 1 0.000000577 -0.000002899 0.000003756 43 1 0.000000702 -0.000004361 -0.000002325 44 1 -0.000000129 0.000001616 0.000006594 45 1 0.000000480 -0.000003082 -0.000002619 46 1 -0.000000302 0.000001640 -0.000000466 47 1 0.000000252 -0.000001832 -0.000002156 48 1 -0.000000514 0.000002893 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006594 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000044 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 6.37D-12 DEPred=-8.13D-12 R=-7.83D-01 Trust test=-7.83D-01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-4.09256246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64663 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11085 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84317 -0.00000 0.00000 -0.00000 -0.00000 -2.84317 D6 -0.75742 -0.00000 0.00000 -0.00000 -0.00000 -0.75742 D7 1.35576 0.00000 0.00000 -0.00000 -0.00000 1.35576 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03743 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00000 -0.00000 -1.02795 D11 1.05841 -0.00000 0.00000 -0.00000 -0.00000 1.05840 D12 3.12153 -0.00000 0.00000 -0.00001 -0.00001 3.12153 D13 1.97337 -0.00000 0.00000 -0.00001 -0.00001 1.97336 D14 -2.22346 -0.00000 0.00000 -0.00001 -0.00001 -2.22347 D15 -0.16033 -0.00000 0.00000 -0.00001 -0.00001 -0.16035 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13214 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12642 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 -0.00000 -0.00000 -0.92120 D31 1.25049 -0.00000 0.00000 -0.00000 -0.00000 1.25049 D32 -2.98704 0.00000 0.00000 -0.00000 -0.00000 -2.98704 D33 -2.99200 -0.00000 0.00000 -0.00000 -0.00000 -2.99201 D34 -0.82032 -0.00000 0.00000 -0.00000 -0.00000 -0.82032 D35 1.22534 -0.00000 0.00000 -0.00000 -0.00000 1.22534 D36 1.17483 -0.00000 0.00000 -0.00000 -0.00000 1.17483 D37 -2.93666 -0.00000 0.00000 -0.00000 -0.00000 -2.93667 D38 -0.89101 -0.00000 0.00000 -0.00000 -0.00000 -0.89101 D39 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20079 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90641 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 -0.00000 0.00000 0.00000 0.00000 -0.88804 D46 -2.97219 -0.00000 0.00000 0.00000 0.00000 -2.97219 D47 1.20380 -0.00000 0.00000 0.00000 0.00000 1.20380 D48 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06357 -0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14875 -0.00000 0.00000 0.00000 0.00000 1.14875 D51 -1.99930 0.00000 0.00000 0.00000 0.00000 -1.99929 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16519 0.00000 0.00000 0.00001 0.00001 2.16520 D54 1.11855 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98383 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07151 D57 -1.07254 0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10826 0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02058 0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05665 -0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03103 -0.00000 0.00000 0.00000 0.00000 -1.03103 D63 1.92997 -0.00000 0.00000 0.00000 0.00000 1.92997 D64 -1.22230 -0.00000 0.00000 0.00001 0.00001 -1.22229 D65 -2.17098 -0.00000 0.00000 0.00000 0.00000 -2.17098 D66 0.95993 -0.00000 0.00000 0.00001 0.00001 0.95994 D67 -0.10478 -0.00000 0.00000 0.00000 0.00000 -0.10478 D68 3.02614 -0.00000 0.00000 0.00001 0.00001 3.02614 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12335 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13046 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92639 0.00000 0.00000 0.00004 0.00004 -2.92634 D90 0.21683 0.00000 0.00000 0.00004 0.00004 0.21687 D91 0.22987 0.00000 0.00000 0.00005 0.00005 0.22991 D92 -2.91010 0.00000 0.00000 0.00005 0.00005 -2.91005 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13066 -0.00000 0.00000 0.00000 0.00000 -3.13066 D102 0.02402 -0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11920 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00620 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D112 -0.01140 -0.00000 0.00000 -0.00000 -0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.785046D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763216 -1.701214 2.596209 2 9 0 -3.549694 -1.000005 1.766472 3 9 0 -6.991837 -0.956914 -1.399065 4 8 0 -0.814826 0.236559 -1.265581 5 7 0 -2.119273 2.019137 0.700728 6 7 0 1.555794 -1.052657 0.249856 7 7 0 -1.848979 2.725794 -0.421522 8 7 0 -3.658870 3.572134 0.623504 9 7 0 8.633224 0.990145 -1.670546 10 6 0 -1.514163 -0.222337 -0.134545 11 6 0 -0.878703 -1.580811 0.288854 12 6 0 -1.367263 0.817532 1.004089 13 6 0 -2.998762 -0.433021 -0.467695 14 6 0 -0.818948 -2.561825 -0.886516 15 6 0 0.489521 -1.408340 0.897832 16 6 0 -3.943043 -0.806190 0.487300 17 6 0 -3.470905 -0.247404 -1.767013 18 6 0 2.659053 -0.984228 1.074822 19 6 0 -5.286129 -0.988525 0.208092 20 6 0 -4.810055 -0.419723 -2.100298 21 6 0 -3.203901 2.529739 1.300529 22 6 0 2.417618 -1.300301 2.383230 23 6 0 -5.695378 -0.787381 -1.100709 24 6 0 3.954110 -0.573979 0.498411 25 6 0 -2.799330 3.644602 -0.421939 26 6 0 5.152289 -0.726540 1.207344 27 6 0 3.990565 -0.017083 -0.785850 28 6 0 6.357730 -0.323886 0.655573 29 6 0 5.190606 0.387072 -1.349194 30 6 0 6.379807 0.236040 -0.627289 31 6 0 7.626014 0.652809 -1.204371 32 1 0 -1.530175 -1.997602 1.061720 33 1 0 -0.313123 1.081640 1.107646 34 1 0 -1.735321 0.429375 1.952655 35 1 0 -0.160349 -2.178844 -1.666809 36 1 0 -1.815110 -2.714636 -1.308423 37 1 0 -0.436372 -3.527031 -0.546646 38 1 0 -1.012753 1.183357 -1.366033 39 1 0 -2.758108 0.033496 -2.532423 40 1 0 -5.983030 -1.275069 0.985202 41 1 0 -5.163949 -0.273196 -3.113425 42 1 0 -3.613278 2.120607 2.212737 43 1 0 3.102534 -1.307115 3.218093 44 1 0 -2.866935 4.390579 -1.200551 45 1 0 5.152789 -1.174106 2.194918 46 1 0 3.064291 0.097045 -1.336193 47 1 0 7.280725 -0.446800 1.210502 48 1 0 5.210276 0.819915 -2.342904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755401 4.676627 0.000000 4 O 4.599848 4.266373 6.292668 0.000000 5 N 5.073717 3.506727 6.083411 2.957286 0.000000 6 N 2.560113 5.326247 8.705752 3.094910 4.810959 7 N 5.960593 4.643418 6.400541 2.824571 1.353465 8 N 7.159232 4.714101 5.975929 4.773184 2.188177 9 N 9.348029 12.813949 15.748248 9.486704 11.058841 10 C 3.851045 2.891715 5.669527 1.406734 2.467396 11 C 2.834481 3.107231 6.372498 2.392317 3.829919 12 C 3.663040 2.940693 6.368646 2.407098 1.449622 13 C 5.014808 2.369915 4.133590 2.419615 2.855135 14 C 3.920877 4.115167 6.398672 2.823944 5.019502 15 C 1.745042 4.151690 7.839021 3.014526 4.311874 16 C 5.234256 1.352246 3.588348 3.734389 3.369594 17 C 6.251324 3.613604 3.610506 2.745981 3.613013 18 C 2.534341 6.247173 9.962959 4.362986 5.656196 19 C 6.542599 2.333214 2.343799 4.864679 4.395191 20 C 7.400051 4.108181 2.353821 4.133923 4.586294 21 C 5.942875 3.577117 5.813177 4.189425 1.340483 22 C 1.715557 6.006611 10.146996 5.111209 5.867952 23 C 7.497715 3.587464 1.341106 4.989531 4.889810 24 C 3.981610 7.622109 11.115791 5.148921 6.606903 25 C 7.097796 5.188889 6.301257 4.032958 2.089257 26 C 4.705625 8.724215 12.422812 6.530650 7.789161 27 C 4.968944 8.020972 11.039586 4.835934 6.609556 28 C 6.079612 9.992411 13.521583 7.446509 8.794963 29 C 6.287204 9.382122 12.256456 6.007900 7.765317 30 C 6.759437 10.288484 13.446920 7.222892 8.785069 31 C 8.190472 11.681359 14.707505 8.451319 10.023317 32 H 2.775274 2.360155 6.080152 3.304471 4.075727 33 H 3.334457 3.904189 7.419200 2.568672 2.075250 34 H 3.346081 2.317270 6.386454 3.352840 2.059632 35 H 4.387987 4.966361 6.945073 2.534462 5.202467 36 H 4.787582 3.924758 5.467752 3.116401 5.151487 37 H 3.827553 4.629163 7.092690 3.850286 5.928582 38 H 5.212886 4.584292 6.350693 0.972467 2.488859 39 H 6.458468 4.491685 4.493315 2.328619 3.847616 40 H 6.949013 2.570441 2.608380 5.836213 5.085404 41 H 8.352871 5.191095 2.597629 4.752815 5.391902 42 H 5.822977 3.153001 5.825025 4.845583 2.128032 43 H 2.452440 6.815692 11.105725 6.150770 6.683439 44 H 8.043837 6.190943 6.756472 4.633709 3.130111 45 H 4.439282 8.714762 12.667116 7.041126 8.081602 46 H 4.898211 7.387479 10.111405 3.882267 5.891759 47 H 6.780241 10.858781 14.518130 8.493286 9.731428 48 H 7.108254 9.845616 12.366872 6.148397 8.026463 6 7 8 9 10 6 N 0.000000 7 N 5.130295 0.000000 8 N 6.980045 2.254789 0.000000 9 N 7.612556 10.698090 12.768121 0.000000 10 C 3.203410 2.980929 4.424072 10.334355 0.000000 11 C 2.491434 4.471344 5.864653 10.046184 1.558373 12 C 3.551160 2.430203 3.603351 10.353415 1.548998 13 C 4.652184 3.361882 4.203299 11.780296 1.536037 14 C 3.034523 5.407042 6.926093 10.127920 2.553819 15 C 1.297429 4.929538 6.487644 8.869566 2.546989 16 C 5.509477 4.205470 4.389650 12.885869 2.574302 17 C 5.475756 3.644297 4.509853 12.167612 2.548415 18 C 1.379286 6.027078 7.802581 6.864832 4.411211 19 C 6.842352 5.099665 4.860057 14.184246 3.864217 20 C 6.815268 4.634710 4.967821 13.523838 3.842662 21 C 6.049147 2.199935 1.323611 12.301024 3.533918 22 C 2.314163 6.502302 7.985046 7.766145 4.791670 23 C 7.380643 5.253425 5.111325 14.449677 4.328430 24 C 2.458217 6.738741 8.669681 5.389339 5.516004 25 C 6.440704 1.321883 1.355364 11.802901 4.085030 26 C 3.736029 7.974308 9.821202 4.831787 6.818832 27 C 2.841339 6.461918 8.566365 4.832338 5.546923 28 C 4.873838 8.821041 10.747664 3.509328 7.912098 29 C 4.223936 7.475691 9.609859 3.509784 6.841103 30 C 5.069637 8.599660 10.652185 2.595178 7.922605 31 C 6.470777 9.730654 11.798822 1.159995 9.244093 32 H 3.327950 4.961060 5.978740 10.940137 2.140764 33 H 2.963761 2.720378 4.198926 9.368236 2.164692 34 H 3.990913 3.305023 3.917093 10.997672 2.197736 35 H 2.808389 5.334575 7.110480 9.347163 2.829941 36 H 4.068587 5.512352 6.830467 11.091629 2.771302 37 H 3.275007 6.411625 7.883647 10.194391 3.500352 38 H 3.769389 1.992609 4.082457 9.652716 1.934929 39 H 5.246957 3.539900 4.826304 11.463876 2.713424 40 H 7.577868 5.922513 5.387756 15.027278 4.725764 41 H 7.554745 5.218172 5.569243 13.929822 4.711396 42 H 6.375093 3.227743 2.152829 12.897079 3.924971 43 H 3.356721 7.350417 8.732442 7.730765 5.807823 44 H 7.161916 2.101101 2.150393 12.001563 4.923957 45 H 4.091012 8.430880 10.131213 5.633758 7.126044 46 H 2.472434 5.646872 7.817771 5.649995 4.744281 47 H 5.836500 9.802059 11.669239 3.492063 8.899977 48 H 4.856353 7.560236 9.748643 3.492509 7.154105 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910894 3.075517 0.000000 15 C 1.507526 2.900593 3.870921 2.495299 0.000000 16 C 3.166954 3.088396 1.393893 3.837915 4.492076 17 C 3.567082 3.638463 1.394848 3.628318 4.912651 18 C 3.672788 4.411639 5.890166 4.293268 2.217671 19 C 4.447778 4.387821 2.448943 4.860982 5.831819 20 C 4.744650 4.798004 2.438515 4.689435 6.168602 21 C 4.829768 2.528393 3.456392 6.032843 5.414056 22 C 3.915460 4.551106 6.182000 4.770539 2.436316 23 C 5.075507 5.073313 2.792492 5.193659 6.529374 24 C 4.941022 5.523497 7.021087 5.352722 3.585955 25 C 5.612395 3.475155 4.082754 6.531270 6.171755 26 C 6.160054 6.702987 8.326557 6.588490 4.722506 27 C 5.225897 5.710235 7.008917 5.442174 4.126462 28 C 7.353931 7.816636 9.424308 7.674055 5.972487 29 C 6.587281 6.980608 8.277400 6.710052 5.511155 30 C 7.538317 7.938301 9.403759 7.727699 6.302813 31 C 8.919023 9.261936 10.705493 9.041697 7.719918 32 H 1.093368 2.820433 2.635103 2.149375 2.110275 33 H 2.842348 1.091645 3.462450 4.184182 2.624549 34 H 2.746430 1.088995 2.863233 4.224679 3.072421 35 H 2.167554 4.191492 3.541520 1.090542 2.755610 36 H 2.171109 4.245527 2.704372 1.092563 3.447505 37 H 2.163675 4.706014 4.018081 1.092474 2.726288 38 H 3.224475 2.424250 2.713655 3.780725 3.754837 39 H 3.754697 3.880217 2.130412 3.633874 4.938890 40 H 5.160672 5.068002 3.424297 5.641526 6.474512 41 H 5.625717 5.706001 3.422495 5.392215 7.024276 42 H 4.987958 2.864161 3.752781 6.272067 5.569147 43 H 4.950312 5.421717 7.181565 5.813788 3.495954 44 H 6.467526 4.458264 4.880735 7.254570 7.021144 45 H 6.338563 6.920677 8.607351 6.861679 4.845964 46 H 4.582922 5.063071 6.147835 4.727721 3.726459 47 H 8.289251 8.742358 10.415584 8.629920 6.866060 48 H 7.054452 7.380134 8.513199 7.064614 6.144348 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630577 6.796714 0.000000 19 C 1.383865 2.783045 7.992319 0.000000 20 C 2.756217 1.390718 8.135578 2.424634 0.000000 21 C 3.512278 4.146521 6.839089 4.231699 4.779611 22 C 6.655577 7.280646 1.367525 8.011001 8.550830 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900574 7.769790 1.475712 9.254088 9.142630 25 C 4.684479 4.172284 7.311656 5.295940 4.835147 26 C 9.124137 9.134323 2.510018 10.489410 10.501569 27 C 8.073768 7.529227 2.484027 9.380227 8.907345 28 C 10.313431 10.123084 3.780480 11.671394 11.503193 29 C 9.392557 8.694763 3.763652 10.680795 10.061228 30 C 10.435027 9.928203 4.269689 11.759740 11.305433 31 C 11.782763 11.147581 5.704850 13.092459 12.514345 32 H 2.751609 3.851150 4.310073 3.981721 4.821377 33 H 4.138243 4.472316 3.619767 5.461280 5.724282 34 H 2.923683 4.160074 4.698871 4.202640 5.157654 35 H 4.564333 3.834095 4.110070 5.586209 4.990209 36 H 3.375632 3.006526 5.356520 4.162602 3.855307 37 H 4.557276 4.631807 4.321650 5.525738 5.585544 38 H 3.997467 2.872346 4.913080 5.045462 4.186707 39 H 3.350802 1.082976 6.587382 3.865986 2.145374 40 H 2.151581 3.865431 8.647440 1.082440 3.409955 41 H 3.839260 2.163305 8.902042 3.399868 1.083115 42 H 3.413505 4.633159 7.090627 4.060017 5.146633 43 H 7.572866 8.317714 2.212361 8.918030 9.575062 44 H 5.568955 4.711321 8.037563 6.063954 5.265384 45 H 9.262045 9.535396 2.740326 10.627931 10.875488 46 H 7.296827 6.558433 2.673268 8.561121 7.928192 47 H 11.252784 11.158087 4.654792 12.618404 12.535913 48 H 9.717897 8.765485 4.630823 10.952285 10.099634 21 22 23 24 25 21 C 0.000000 22 C 6.887883 0.000000 23 C 4.793400 8.844298 0.000000 24 C 7.843060 2.537891 9.783421 0.000000 25 C 2.091290 7.716060 5.337630 8.015761 0.000000 26 C 8.968722 3.031557 11.090658 1.400534 9.218986 27 C 7.911993 3.763493 9.721624 1.400282 7.722891 28 C 9.999197 4.411651 12.189206 2.421701 10.038012 29 C 9.059791 4.946482 10.951974 2.422021 8.678156 30 C 10.041166 5.207928 12.127721 2.794162 9.793724 31 C 11.273175 6.619132 13.399417 4.229345 10.874320 32 H 4.832723 4.221100 4.846612 5.693979 5.970466 33 H 3.238950 3.841575 6.110543 4.617523 3.884538 34 H 2.644527 4.519301 5.146414 5.957447 4.136242 35 H 6.343427 4.880631 5.735258 4.918591 6.513559 36 H 6.019872 5.791772 4.337504 6.413342 6.495726 37 H 6.910553 4.657012 5.955653 5.393421 7.551917 38 H 3.704651 5.656233 5.087355 5.588748 3.184478 39 H 4.595812 7.261597 3.369154 7.389780 4.182814 40 H 4.722240 8.516220 2.161390 9.973728 6.026538 41 H 5.584016 9.420633 2.144255 9.811974 5.308924 42 H 1.080325 6.935660 4.875496 8.213712 3.150650 43 H 7.626902 1.079885 9.814551 2.942675 8.520642 44 H 3.135550 8.553134 5.900960 8.605810 1.080411 45 H 9.184371 2.744548 11.344313 2.162202 9.659404 46 H 7.222226 4.025527 8.807352 2.146584 6.913977 47 H 10.899325 5.074797 13.184723 3.404353 11.000543 48 H 9.327191 5.884776 11.093229 3.404991 8.707626 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803833 6.149353 8.073743 7.527820 8.391051 33 H 5.757620 4.828483 6.832287 6.067085 6.965655 34 H 7.023590 6.362744 8.230875 7.672840 8.517558 35 H 6.212412 4.762288 7.163776 5.942855 7.048824 36 H 7.669828 6.423062 8.738894 7.661743 8.736538 37 H 6.492485 5.654619 7.606924 6.901244 7.786367 38 H 6.948217 5.177920 7.789909 6.254280 7.489532 39 H 8.782818 6.971202 9.663826 8.044072 9.336597 40 H 11.151035 10.207436 12.381751 11.535262 12.558795 41 H 11.193719 9.449250 12.122582 10.524509 11.819412 42 H 9.271043 8.448649 10.383703 9.654060 10.558366 43 H 2.929450 4.299342 4.257881 5.300040 5.282879 44 H 9.812789 8.162399 10.524534 8.998563 10.153377 45 H 1.084260 3.402124 2.131746 3.872911 3.385105 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280049 3.311353 0.000000 34 H 9.881869 2.593467 1.778241 0.000000 35 H 8.298166 3.058454 4.283888 4.731159 0.000000 36 H 10.024237 2.492569 4.743951 4.530542 1.775879 37 H 9.105258 2.474348 4.898134 4.856638 1.774418 38 H 8.656553 4.034874 2.572726 3.479122 3.481588 39 H 10.487004 4.307092 4.508510 4.617222 3.520240 40 H 13.918226 4.511743 6.141410 4.678047 6.461701 41 H 12.964765 5.797389 6.571419 6.157457 5.546189 42 H 11.838612 4.756449 3.632039 2.540596 6.742320 43 H 6.622791 5.156424 4.671921 5.293541 5.938735 44 H 11.138802 6.907507 4.774810 5.187908 7.120416 45 H 4.583626 6.828198 6.012216 7.076433 6.644687 46 H 4.597343 5.589871 4.283538 5.827799 3.960718 47 H 2.675814 8.947574 7.746821 9.088870 8.163852 48 H 2.675812 8.059997 6.517877 8.175920 6.188156 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980131 4.815741 0.000000 39 H 3.152722 4.691601 2.393514 0.000000 40 H 4.970375 6.179264 6.022941 4.948348 0.000000 41 H 4.520331 6.286953 4.733641 2.493932 4.298068 42 H 6.245923 7.042922 4.522032 5.253941 4.318933 43 H 6.830350 5.623623 6.644715 8.319422 9.355977 44 H 7.183457 8.308055 3.708322 4.557401 6.825476 45 H 7.949732 6.655159 7.500127 9.294533 11.201789 46 H 5.631596 5.100192 4.219389 5.944353 9.440635 47 H 9.706816 8.492878 8.836160 10.724660 13.291501 48 H 7.932165 7.348953 6.309711 8.009339 11.864036 41 42 43 44 45 41 H 0.000000 42 H 6.041762 0.000000 43 H 10.463835 7.606717 0.000000 44 H 5.539509 4.166574 9.360699 0.000000 45 H 11.637235 9.364794 2.295239 10.334936 0.000000 46 H 8.426124 7.828131 4.765989 7.323406 4.294927 47 H 13.175599 11.237231 4.714641 11.497322 2.454824 48 H 10.460074 10.015027 6.315973 8.904827 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833776 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9230656868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8809489813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 438. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000489 -0.000003549 -0.000002375 2 9 0.000000337 -0.000002270 -0.000000354 3 9 -0.000000387 0.000002013 0.000000447 4 8 -0.000000368 0.000001851 0.000000606 5 7 -0.000000128 -0.000000999 0.000003034 6 7 -0.000000033 -0.000000597 -0.000001538 7 7 0.000000160 0.000000472 0.000003978 8 7 0.000000133 -0.000000976 0.000005642 9 7 -0.000000520 0.000001907 -0.000000529 10 6 -0.000000054 0.000000204 0.000000351 11 6 0.000000116 -0.000000515 -0.000001798 12 6 0.000000274 -0.000001267 0.000001367 13 6 -0.000000144 0.000000746 0.000000123 14 6 -0.000000270 0.000001094 -0.000003135 15 6 0.000000249 -0.000001036 -0.000001787 16 6 0.000000234 -0.000000514 0.000000080 17 6 -0.000000444 0.000002467 0.000000580 18 6 0.000000169 -0.000001476 -0.000001805 19 6 -0.000000109 -0.000000143 -0.000000053 20 6 -0.000000446 0.000002840 0.000000674 21 6 0.000000644 -0.000001477 0.000004435 22 6 0.000000590 -0.000003212 -0.000002105 23 6 -0.000000162 0.000001572 0.000000444 24 6 0.000000187 -0.000000842 -0.000001517 25 6 0.000000139 0.000000534 0.000005763 26 6 0.000000333 -0.000001734 -0.000002089 27 6 -0.000000192 0.000000964 -0.000000941 28 6 -0.000000028 -0.000001155 -0.000001695 29 6 -0.000000296 0.000001557 -0.000000464 30 6 -0.000000157 0.000000678 -0.000001146 31 6 -0.000000003 0.000001377 -0.000000819 32 1 0.000000237 -0.000001450 -0.000002109 33 1 0.000000295 -0.000001462 0.000001610 34 1 0.000000432 -0.000002560 0.000001065 35 1 -0.000000442 0.000002172 -0.000002690 36 1 -0.000000357 0.000001733 -0.000003053 37 1 -0.000000220 0.000000710 -0.000004455 38 1 -0.000000273 0.000001803 0.000001909 39 1 -0.000000541 0.000003379 0.000000809 40 1 0.000000227 -0.000001172 -0.000000159 41 1 -0.000000730 0.000004211 0.000000957 42 1 0.000000518 -0.000002788 0.000003733 43 1 0.000000762 -0.000004365 -0.000002332 44 1 -0.000000176 0.000001639 0.000006541 45 1 0.000000465 -0.000003099 -0.000002576 46 1 -0.000000297 0.000001635 -0.000000464 47 1 0.000000302 -0.000001823 -0.000002126 48 1 -0.000000516 0.000002924 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006541 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000063 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 2.16D-10 DEPred=-1.79D-11 R=-1.21D+01 Trust test=-1.21D+01 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.77370068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987534D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96071 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84317 0.00000 0.00000 -0.00001 -0.00001 -2.84318 D6 -0.75742 0.00000 0.00000 -0.00000 -0.00000 -0.75743 D7 1.35576 -0.00000 0.00000 -0.00001 -0.00001 1.35575 D8 3.03743 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00001 0.00001 -1.02795 D11 1.05840 -0.00000 0.00000 0.00001 0.00001 1.05841 D12 3.12153 0.00000 0.00000 0.00001 0.00001 3.12154 D13 1.97336 0.00000 0.00000 0.00002 0.00002 1.97338 D14 -2.22347 0.00000 0.00000 0.00002 0.00002 -2.22345 D15 -0.16035 0.00000 0.00000 0.00002 0.00002 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11912 -0.00000 0.00000 -0.00001 -0.00001 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92120 0.00000 0.00000 0.00000 0.00000 -0.92119 D31 1.25049 0.00000 0.00000 0.00001 0.00001 1.25050 D32 -2.98704 -0.00000 0.00000 0.00000 0.00000 -2.98704 D33 -2.99201 0.00000 0.00000 0.00000 0.00000 -2.99200 D34 -0.82032 0.00000 0.00000 0.00001 0.00001 -0.82031 D35 1.22534 0.00000 0.00000 0.00000 0.00000 1.22534 D36 1.17483 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93667 0.00000 0.00000 0.00001 0.00001 -2.93666 D38 -0.89101 0.00000 0.00000 0.00000 0.00000 -0.89101 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97219 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06358 0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14875 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99929 D52 -0.96994 -0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16520 -0.00000 0.00000 0.00000 0.00000 2.16520 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03103 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92997 0.00000 0.00000 0.00000 0.00000 1.92997 D64 -1.22229 0.00000 0.00000 -0.00000 -0.00000 -1.22230 D65 -2.17098 0.00000 0.00000 0.00000 0.00000 -2.17098 D66 0.95994 -0.00000 0.00000 -0.00000 -0.00000 0.95994 D67 -0.10478 0.00000 0.00000 0.00000 0.00000 -0.10478 D68 3.02614 -0.00000 0.00000 -0.00000 -0.00000 3.02614 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92634 -0.00000 0.00000 0.00000 0.00000 -2.92634 D90 0.21687 0.00000 0.00000 0.00000 0.00000 0.21688 D91 0.22991 -0.00000 0.00000 0.00000 0.00000 0.22991 D92 -2.91005 0.00000 0.00000 0.00000 0.00000 -2.91005 D93 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01140 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.567541D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701219 2.596205 2 9 0 -3.549690 -0.999997 1.766475 3 9 0 -6.991842 -0.956908 -1.399052 4 8 0 -0.814830 0.236557 -1.265589 5 7 0 -2.119273 2.019135 0.700720 6 7 0 1.555795 -1.052659 0.249854 7 7 0 -1.848992 2.725784 -0.421538 8 7 0 -3.658865 3.572137 0.623510 9 7 0 8.633227 0.990154 -1.670534 10 6 0 -1.514163 -0.222339 -0.134550 11 6 0 -0.878702 -1.580813 0.288847 12 6 0 -1.367259 0.817532 1.004082 13 6 0 -2.998763 -0.433021 -0.467695 14 6 0 -0.818945 -2.561825 -0.886524 15 6 0 0.489521 -1.408342 0.897828 16 6 0 -3.943042 -0.806185 0.487304 17 6 0 -3.470910 -0.247407 -1.767013 18 6 0 2.659053 -0.984231 1.074821 19 6 0 -5.286130 -0.988518 0.208101 20 6 0 -4.810061 -0.419724 -2.100293 21 6 0 -3.203889 2.529746 1.300537 22 6 0 2.417617 -1.300306 2.383228 23 6 0 -5.695381 -0.787377 -1.100700 24 6 0 3.954110 -0.573981 0.498412 25 6 0 -2.799340 3.644595 -0.421946 26 6 0 5.152289 -0.726543 1.207346 27 6 0 3.990567 -0.017082 -0.785848 28 6 0 6.357730 -0.323887 0.655579 29 6 0 5.190609 0.387075 -1.349189 30 6 0 6.379809 0.236043 -0.627282 31 6 0 7.626017 0.652814 -1.204361 32 1 0 -1.530174 -1.997606 1.061712 33 1 0 -0.313119 1.081642 1.107634 34 1 0 -1.735314 0.429377 1.952650 35 1 0 -0.160344 -2.178844 -1.666814 36 1 0 -1.815106 -2.714635 -1.308433 37 1 0 -0.436371 -3.527032 -0.546655 38 1 0 -1.012761 1.183354 -1.366043 39 1 0 -2.758113 0.033489 -2.532425 40 1 0 -5.983029 -1.275057 0.985213 41 1 0 -5.163958 -0.273201 -3.113420 42 1 0 -3.613254 2.120622 2.212753 43 1 0 3.102532 -1.307121 3.218091 44 1 0 -2.866955 4.390566 -1.200562 45 1 0 5.152786 -1.174112 2.194919 46 1 0 3.064294 0.097048 -1.336192 47 1 0 7.280724 -0.446802 1.210509 48 1 0 5.210281 0.819921 -2.342897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755397 4.676627 0.000000 4 O 4.599853 4.266374 6.292667 0.000000 5 N 5.073719 3.506720 6.083404 2.957284 0.000000 6 N 2.560113 5.326246 8.705755 3.094916 4.810959 7 N 5.960600 4.643406 6.400520 2.824565 1.353465 8 N 7.159231 4.714096 5.975930 4.773188 2.188177 9 N 9.348029 12.813945 15.748255 9.486709 11.058838 10 C 3.851046 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107235 6.372500 2.392318 3.829919 12 C 3.663042 2.940691 6.368644 2.407097 1.449622 13 C 5.014807 2.369916 4.133590 2.419615 2.855130 14 C 3.920877 4.115177 6.398680 2.823942 5.019501 15 C 1.745042 4.151689 7.839021 3.014531 4.311874 16 C 5.234252 1.352246 3.588348 3.734389 3.369586 17 C 6.251323 3.613604 3.610506 2.745980 3.613010 18 C 2.534341 6.247169 9.962960 4.362992 5.656196 19 C 6.542595 2.333214 2.343800 4.864678 4.395182 20 C 7.400049 4.108181 2.353821 4.133922 4.586289 21 C 5.942872 3.577117 5.813186 4.189430 1.340483 22 C 1.715558 6.006606 10.146994 5.111215 5.867954 23 C 7.497711 3.587464 1.341106 4.989530 4.889803 24 C 3.981610 7.622106 11.115795 5.148928 6.606903 25 C 7.097799 5.188878 6.301241 4.032957 2.089256 26 C 4.705624 8.724210 12.422814 6.530656 7.789161 27 C 4.968944 8.020970 11.039593 4.835940 6.609555 28 C 6.079611 9.992406 13.521587 7.446515 8.794963 29 C 6.287204 9.382120 12.256464 6.007907 7.765316 30 C 6.759437 10.288480 13.446926 7.222899 8.785068 31 C 8.190472 11.681356 14.707512 8.451326 10.023315 32 H 2.775273 2.360161 6.080151 3.304472 4.075728 33 H 3.334464 3.904188 7.419198 2.568670 2.075251 34 H 3.346079 2.317268 6.386453 3.352839 2.059632 35 H 4.387985 4.966369 6.945084 2.534461 5.202466 36 H 4.787583 3.924771 5.467762 3.116396 5.151485 37 H 3.827553 4.629172 7.092695 3.850286 5.928581 38 H 5.212893 4.584289 6.350687 0.972467 2.488857 39 H 6.458468 4.491685 4.493315 2.328618 3.847615 40 H 6.949007 2.570441 2.608380 5.836212 5.085395 41 H 8.352869 5.191096 2.597629 4.752815 5.391899 42 H 5.822969 3.153009 5.825048 4.845590 2.128032 43 H 2.452440 6.815686 11.105722 6.150776 6.683441 44 H 8.043843 6.190930 6.756447 4.633707 3.130110 45 H 4.439281 8.714756 12.667116 7.041133 8.081603 46 H 4.898212 7.387479 10.111412 3.882274 5.891757 47 H 6.780240 10.858775 14.518133 8.493293 9.731427 48 H 7.108254 9.845615 12.366882 6.148403 8.026461 6 7 8 9 10 6 N 0.000000 7 N 5.130300 0.000000 8 N 6.980046 2.254789 0.000000 9 N 7.612556 10.698099 12.768116 0.000000 10 C 3.203411 2.980923 4.424075 10.334356 0.000000 11 C 2.491434 4.471341 5.864656 10.046185 1.558374 12 C 3.551158 2.430202 3.603351 10.353409 1.548998 13 C 4.652186 3.361868 4.203303 11.780299 1.536038 14 C 3.034523 5.407034 6.926098 10.127921 2.553819 15 C 1.297429 4.929540 6.487644 8.869566 2.546990 16 C 5.509478 4.205454 4.389648 12.885870 2.574302 17 C 5.475760 3.644281 4.509860 12.167620 2.548415 18 C 1.379286 6.027086 7.802580 6.864832 4.411212 19 C 6.842353 5.099647 4.860054 14.184248 3.864217 20 C 6.815272 4.634692 4.967827 13.523847 3.842662 21 C 6.049145 2.199935 1.323611 12.301012 3.533924 22 C 2.314163 6.502312 7.985044 7.766144 4.791671 23 C 7.380646 5.253406 5.111326 14.449683 4.328429 24 C 2.458217 6.738750 8.669679 5.389339 5.516005 25 C 6.440708 1.321883 1.355364 11.802907 4.085028 26 C 3.736028 7.974319 9.821199 4.831788 6.818833 27 C 2.841340 6.461926 8.566364 4.832337 5.546925 28 C 4.873838 8.821052 10.747660 3.509329 7.912099 29 C 4.223937 7.475700 9.609857 3.509784 6.841104 30 C 5.069638 8.599670 10.652182 2.595178 7.922607 31 C 6.470778 9.730663 11.798818 1.159995 9.244094 32 H 3.327949 4.961057 5.978744 10.940137 2.140765 33 H 2.963759 2.720381 4.198923 9.368227 2.164692 34 H 3.990908 3.305023 3.917091 10.997662 2.197736 35 H 2.808388 5.334569 7.110486 9.347163 2.829942 36 H 4.068587 5.512340 6.830472 11.091629 2.771301 37 H 3.275007 6.411620 7.883651 10.194394 3.500352 38 H 3.769398 1.992603 4.082459 9.652726 1.934929 39 H 5.246961 3.539888 4.826314 11.463886 2.713424 40 H 7.577868 5.922494 5.387751 15.027279 4.725764 41 H 7.554750 5.218155 5.569252 13.929834 4.711396 42 H 6.375089 3.227743 2.152829 12.897060 3.924981 43 H 3.356721 7.350429 8.732439 7.730764 5.807825 44 H 7.161922 2.101101 2.150392 12.001577 4.923954 45 H 4.091012 8.430892 10.131209 5.633759 7.126045 46 H 2.472435 5.646878 7.817771 5.649994 4.744283 47 H 5.836500 9.802071 11.669235 3.492065 8.899978 48 H 4.856354 7.560243 9.748641 3.492508 7.154107 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528205 0.000000 14 C 1.532141 3.910894 3.075521 0.000000 15 C 1.507526 2.900592 3.870921 2.495299 0.000000 16 C 3.166957 3.088394 1.393893 3.837924 4.492075 17 C 3.567082 3.638462 1.394848 3.628320 4.912652 18 C 3.672788 4.411637 5.890167 4.293268 2.217671 19 C 4.447781 4.387818 2.448943 4.860991 5.831819 20 C 4.744651 4.798003 2.438514 4.689439 6.168603 21 C 4.829773 2.528393 3.456402 6.032851 5.414055 22 C 3.915460 4.551106 6.181999 4.770539 2.436317 23 C 5.075509 5.073311 2.792492 5.193666 6.529374 24 C 4.941022 5.523494 7.021089 5.352722 3.585955 25 C 5.612394 3.475154 4.082746 6.531267 6.171757 26 C 6.160054 6.702984 8.326558 6.588489 4.722505 27 C 5.225897 5.710230 7.008920 5.442174 4.126462 28 C 7.353930 7.816632 9.424310 7.674055 5.972487 29 C 6.587282 6.980603 8.277404 6.710054 5.511156 30 C 7.538318 7.938296 9.403762 7.727699 6.302813 31 C 8.919024 9.261930 10.705497 9.041698 7.719918 32 H 1.093368 2.820437 2.635103 2.149376 2.110275 33 H 2.842351 1.091645 3.462449 4.184182 2.624551 34 H 2.746431 1.088995 2.863233 4.224681 3.072417 35 H 2.167554 4.191491 3.541526 1.090542 2.755610 36 H 2.171109 4.245527 2.704376 1.092563 3.447506 37 H 2.163675 4.706015 4.018083 1.092474 2.726289 38 H 3.224477 2.424250 2.713651 3.780723 3.754843 39 H 3.754695 3.880217 2.130412 3.633871 4.938891 40 H 5.160675 5.068000 3.424297 5.641536 6.474512 41 H 5.625717 5.706000 3.422494 5.392217 7.024278 42 H 4.987966 2.864162 3.752798 6.272080 5.569145 43 H 4.950313 5.421717 7.181565 5.813788 3.495954 44 H 6.467523 4.458264 4.880724 7.254565 7.021147 45 H 6.338562 6.920674 8.607351 6.861678 4.845963 46 H 4.582923 5.063067 6.147839 4.727722 3.726460 47 H 8.289250 8.742355 10.415586 8.629920 6.866059 48 H 7.054453 7.380129 8.513204 7.064616 6.144349 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630576 6.796717 0.000000 19 C 1.383866 2.783045 7.992318 0.000000 20 C 2.756218 1.390718 8.135581 2.424634 0.000000 21 C 3.512283 4.146534 6.839084 4.231705 4.779625 22 C 6.655574 7.280648 1.367525 8.010998 8.550831 23 C 2.364911 2.384075 8.635289 1.385967 1.384972 24 C 7.900574 7.769795 1.475712 9.254089 9.142635 25 C 4.684467 4.172277 7.311661 5.295925 4.835136 26 C 9.124136 9.134327 2.510018 10.489409 10.501573 27 C 8.073769 7.529234 2.484028 9.380230 8.907353 28 C 10.313430 10.123090 3.780480 11.671394 11.503198 29 C 9.392559 8.694772 3.763652 10.680799 10.061237 30 C 10.435028 9.928211 4.269689 11.759742 11.305441 31 C 11.782764 11.147589 5.704850 13.092461 12.514354 32 H 2.751611 3.851147 4.310073 3.981722 4.821374 33 H 4.138241 4.472315 3.619767 5.461278 5.724280 34 H 2.923682 4.160074 4.698865 4.202638 5.157654 35 H 4.564343 3.834101 4.110068 5.586220 4.990218 36 H 3.375643 3.006525 5.356519 4.162615 3.855310 37 H 4.557283 4.631807 4.321651 5.525746 5.585546 38 H 3.997463 2.872342 4.913090 5.045457 4.186702 39 H 3.350802 1.082976 6.587387 3.865986 2.145374 40 H 2.151581 3.865431 8.647438 1.082440 3.409955 41 H 3.839261 2.163305 8.902046 3.399868 1.083115 42 H 3.413522 4.633180 7.090616 4.060036 5.146657 43 H 7.572863 8.317715 2.212361 8.918026 9.575062 44 H 5.568939 4.711308 8.037572 6.063933 5.265366 45 H 9.262042 9.535398 2.740325 10.627928 10.875490 46 H 7.296830 6.558441 2.673269 8.561125 7.928201 47 H 11.252782 11.158092 4.654792 12.618403 12.535918 48 H 9.717900 8.765495 4.630823 10.952290 10.099645 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793410 8.844297 0.000000 24 C 7.843053 2.537891 9.783424 0.000000 25 C 2.091290 7.716067 5.337615 8.015768 0.000000 26 C 8.968713 3.031556 11.090659 1.400534 9.218994 27 C 7.911986 3.763493 9.721629 1.400282 7.722897 28 C 9.999187 4.411650 12.189209 2.421701 10.038020 29 C 9.059784 4.946481 10.951980 2.422021 8.678163 30 C 10.041157 5.207927 12.127726 2.794162 9.793732 31 C 11.273165 6.619131 13.399423 4.229345 10.874327 32 H 4.832730 4.221100 4.846610 5.693979 5.970466 33 H 3.238946 3.841579 6.110541 4.617519 3.884539 34 H 2.644526 4.519295 5.146413 5.957439 4.136241 35 H 6.343434 4.880630 5.735268 4.918590 6.513558 36 H 6.019882 5.791773 4.337512 6.413341 6.495721 37 H 6.910560 4.657013 5.955658 5.393422 7.551915 38 H 3.704654 5.656243 5.087349 5.588759 3.184477 39 H 4.595826 7.261600 3.369154 7.389786 4.182812 40 H 4.722243 8.516216 2.161390 9.973727 6.026521 41 H 5.584030 9.420634 2.144255 9.811981 5.308914 42 H 1.080325 6.935647 4.875519 8.213699 3.150649 43 H 7.626894 1.079885 9.814549 2.942675 8.520649 44 H 3.135550 8.553144 5.900938 8.605822 1.080411 45 H 9.184362 2.744547 11.344312 2.162202 9.659412 46 H 7.222221 4.025528 8.807359 2.146585 6.913982 47 H 10.899314 5.074796 13.184726 3.404352 11.000552 48 H 9.327184 5.884776 11.093238 3.404991 8.707632 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803831 6.149353 8.073742 7.527821 8.391050 33 H 5.757617 4.828476 6.832283 6.067077 6.965648 34 H 7.023582 6.362736 8.230866 7.672831 8.517549 35 H 6.212410 4.762287 7.163774 5.942855 7.048823 36 H 7.669827 6.423062 8.738894 7.661744 8.736538 37 H 6.492486 5.654621 7.606925 6.901247 7.786369 38 H 6.948228 5.177930 7.789921 6.254290 7.489543 39 H 8.782824 6.971210 9.663834 8.044083 9.336607 40 H 11.151032 10.207437 12.381749 11.535264 12.558795 41 H 11.193725 9.449260 12.122591 10.524521 11.819424 42 H 9.271026 8.448638 10.383686 9.654047 10.558350 43 H 2.929449 4.299341 4.257879 5.300039 5.282877 44 H 9.812803 8.162411 10.524549 8.998576 10.153392 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280041 3.311359 0.000000 34 H 9.881860 2.593472 1.778241 0.000000 35 H 8.298166 3.058454 4.283885 4.731159 0.000000 36 H 10.024238 2.492571 4.743950 4.530545 1.775879 37 H 9.105261 2.474348 4.898136 4.856639 1.774418 38 H 8.656563 4.034875 2.572726 3.479121 3.481587 39 H 10.487015 4.307088 4.508509 4.617223 3.520242 40 H 13.918227 4.511745 6.141408 4.678046 6.461713 41 H 12.964778 5.797386 6.571418 6.157457 5.546197 42 H 11.838595 4.756460 3.632032 2.540595 6.742331 43 H 6.622789 5.156424 4.671926 5.293535 5.938734 44 H 11.138817 6.907504 4.774812 5.187907 7.120413 45 H 4.583627 6.828196 6.012216 7.076425 6.644684 46 H 4.597344 5.589871 4.283530 5.827792 3.960718 47 H 2.675814 8.947573 7.746817 9.088861 8.163851 48 H 2.675812 8.059997 6.517868 8.175912 6.188157 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980125 4.815741 0.000000 39 H 3.152714 4.691597 2.393511 0.000000 40 H 4.970390 6.179274 6.022936 4.948348 0.000000 41 H 4.520331 6.286953 4.733636 2.493933 4.298068 42 H 6.245943 7.042934 4.522037 5.253961 4.318950 43 H 6.830350 5.623624 6.644726 8.319425 9.355971 44 H 7.183447 8.308050 3.708319 4.557393 6.825454 45 H 7.949731 6.655159 7.500138 9.294537 11.201784 46 H 5.631596 5.100194 4.219399 5.944362 9.440638 47 H 9.706815 8.492879 8.836171 10.724668 13.291498 48 H 7.932166 7.348957 6.309720 8.009351 11.864039 41 42 43 44 45 41 H 0.000000 42 H 6.041787 0.000000 43 H 10.463837 7.606701 0.000000 44 H 5.539492 4.166573 9.360711 0.000000 45 H 11.637239 9.364777 2.295238 10.334950 0.000000 46 H 8.426135 7.828123 4.765989 7.323415 4.294927 47 H 13.175607 11.237211 4.714639 11.497338 2.454824 48 H 10.460088 10.015015 6.315972 8.904839 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833780 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9231182935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8810015968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2407 765. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000603 -0.000003429 -0.000002249 2 9 0.000000384 -0.000002259 -0.000000379 3 9 -0.000000399 0.000001995 0.000000437 4 8 -0.000000230 0.000001559 0.000000590 5 7 0.000000345 -0.000000854 0.000003603 6 7 0.000000064 -0.000000333 -0.000001670 7 7 -0.000000125 0.000000604 0.000004288 8 7 0.000000281 -0.000000692 0.000005554 9 7 -0.000000353 0.000001885 -0.000000549 10 6 -0.000000082 0.000000193 0.000000133 11 6 -0.000000037 -0.000000336 -0.000001805 12 6 0.000000270 -0.000001341 0.000001525 13 6 -0.000000146 0.000000588 0.000000387 14 6 -0.000000279 0.000001218 -0.000003020 15 6 0.000000105 -0.000001343 -0.000001900 16 6 0.000000207 -0.000000545 -0.000000201 17 6 -0.000000392 0.000002364 0.000000596 18 6 0.000000387 -0.000001546 -0.000001684 19 6 -0.000000024 -0.000000178 0.000000001 20 6 -0.000000446 0.000002901 0.000000625 21 6 0.000000344 -0.000001869 0.000003954 22 6 0.000000483 -0.000003234 -0.000002257 23 6 -0.000000245 0.000001554 0.000000522 24 6 0.000000029 -0.000000782 -0.000001609 25 6 -0.000000044 0.000000847 0.000005512 26 6 0.000000175 -0.000001762 -0.000002042 27 6 -0.000000174 0.000000823 -0.000000683 28 6 0.000000211 -0.000001074 -0.000001774 29 6 -0.000000368 0.000001623 -0.000000641 30 6 -0.000000189 0.000000537 -0.000000926 31 6 -0.000000113 0.000001460 -0.000000886 32 1 0.000000205 -0.000001397 -0.000002177 33 1 0.000000307 -0.000001510 0.000001614 34 1 0.000000487 -0.000002543 0.000001092 35 1 -0.000000435 0.000002168 -0.000002739 36 1 -0.000000370 0.000001741 -0.000003049 37 1 -0.000000202 0.000000683 -0.000004432 38 1 -0.000000275 0.000001769 0.000001910 39 1 -0.000000572 0.000003406 0.000000805 40 1 0.000000210 -0.000001166 -0.000000181 41 1 -0.000000720 0.000004217 0.000000941 42 1 0.000000579 -0.000002890 0.000003738 43 1 0.000000684 -0.000004360 -0.000002334 44 1 -0.000000133 0.000001638 0.000006606 45 1 0.000000495 -0.000003079 -0.000002622 46 1 -0.000000291 0.000001667 -0.000000464 47 1 0.000000282 -0.000001841 -0.000002162 48 1 -0.000000494 0.000002924 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006606 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000063 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -3.27D-11 DEPred=-7.57D-12 R= 4.33D+00 Trust test= 4.33D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-6.85813160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 -0.00000 0.00000 0.00000 0.00000 1.92108 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 -0.00000 0.00000 0.00001 0.00001 -2.84317 D6 -0.75743 -0.00000 0.00000 0.00001 0.00001 -0.75742 D7 1.35575 0.00000 0.00000 0.00001 0.00001 1.35577 D8 3.03744 0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00002 -0.00002 -1.02796 D11 1.05841 -0.00000 0.00000 -0.00002 -0.00002 1.05839 D12 3.12154 -0.00000 0.00000 -0.00002 -0.00002 3.12152 D13 1.97338 -0.00000 0.00000 -0.00003 -0.00003 1.97335 D14 -2.22345 -0.00000 0.00000 -0.00003 -0.00003 -2.22348 D15 -0.16033 -0.00000 0.00000 -0.00003 -0.00003 -0.16036 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11911 -0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 -0.00001 -0.00001 -0.92120 D31 1.25050 -0.00000 0.00000 -0.00001 -0.00001 1.25049 D32 -2.98704 0.00000 0.00000 -0.00001 -0.00001 -2.98704 D33 -2.99200 -0.00000 0.00000 -0.00001 -0.00001 -2.99201 D34 -0.82031 -0.00000 0.00000 -0.00001 -0.00001 -0.82032 D35 1.22534 -0.00000 0.00000 -0.00001 -0.00001 1.22533 D36 1.17484 -0.00000 0.00000 -0.00001 -0.00001 1.17483 D37 -2.93666 -0.00000 0.00000 -0.00001 -0.00001 -2.93667 D38 -0.89101 -0.00000 0.00000 -0.00001 -0.00001 -0.89102 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23014 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20079 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00001 -0.00001 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97219 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 -0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06358 -0.00000 0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 -0.00000 0.00000 -0.00000 -0.00000 1.14875 D51 -1.99929 0.00000 0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96994 0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16520 0.00000 0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11855 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98383 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02058 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05665 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03103 D63 1.92997 -0.00000 0.00000 -0.00000 -0.00000 1.92997 D64 -1.22230 -0.00000 0.00000 -0.00000 -0.00000 -1.22230 D65 -2.17098 -0.00000 0.00000 -0.00000 -0.00000 -2.17098 D66 0.95994 -0.00000 0.00000 -0.00000 -0.00000 0.95994 D67 -0.10478 -0.00000 0.00000 -0.00000 -0.00000 -0.10478 D68 3.02614 -0.00000 0.00000 -0.00000 -0.00000 3.02614 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92634 0.00000 0.00000 0.00000 0.00000 -2.92634 D90 0.21688 0.00000 0.00000 0.00000 0.00000 0.21688 D91 0.22991 0.00000 0.00000 0.00000 0.00000 0.22992 D92 -2.91005 -0.00000 0.00000 0.00000 0.00000 -2.91005 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00620 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.629593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763218 -1.701208 2.596213 2 9 0 -3.549699 -1.000008 1.766472 3 9 0 -6.991835 -0.956916 -1.399075 4 8 0 -0.814825 0.236561 -1.265575 5 7 0 -2.119276 2.019138 0.700732 6 7 0 1.555795 -1.052657 0.249858 7 7 0 -1.848969 2.725801 -0.421512 8 7 0 -3.658875 3.572131 0.623496 9 7 0 8.633223 0.990141 -1.670555 10 6 0 -1.514164 -0.222336 -0.134540 11 6 0 -0.878703 -1.580810 0.288858 12 6 0 -1.367267 0.817532 1.004095 13 6 0 -2.998762 -0.433021 -0.467694 14 6 0 -0.818948 -2.561824 -0.886512 15 6 0 0.489521 -1.408338 0.897835 16 6 0 -3.943045 -0.806192 0.487299 17 6 0 -3.470902 -0.247403 -1.767013 18 6 0 2.659054 -0.984226 1.074823 19 6 0 -5.286130 -0.988528 0.208087 20 6 0 -4.810051 -0.419723 -2.100301 21 6 0 -3.203912 2.529734 1.300522 22 6 0 2.417620 -1.300296 2.383231 23 6 0 -5.695376 -0.787383 -1.100715 24 6 0 3.954110 -0.573979 0.498410 25 6 0 -2.799321 3.644607 -0.421935 26 6 0 5.152291 -0.726542 1.207340 27 6 0 3.990563 -0.017083 -0.785852 28 6 0 6.357730 -0.323888 0.655568 29 6 0 5.190604 0.387072 -1.349197 30 6 0 6.379807 0.236038 -0.627294 31 6 0 7.626013 0.652806 -1.204379 32 1 0 -1.530174 -1.997602 1.061725 33 1 0 -0.313127 1.081639 1.107656 34 1 0 -1.735330 0.429374 1.952659 35 1 0 -0.160351 -2.178843 -1.666805 36 1 0 -1.815110 -2.714638 -1.308417 37 1 0 -0.436370 -3.527030 -0.546642 38 1 0 -1.012748 1.183360 -1.366024 39 1 0 -2.758102 0.033498 -2.532420 40 1 0 -5.983033 -1.275073 0.985195 41 1 0 -5.163943 -0.273196 -3.113429 42 1 0 -3.613299 2.120597 2.212723 43 1 0 3.102536 -1.307108 3.218094 44 1 0 -2.866918 4.390588 -1.200544 45 1 0 5.152791 -1.174108 2.194914 46 1 0 3.064289 0.097048 -1.336193 47 1 0 7.280726 -0.446804 1.210496 48 1 0 5.210273 0.819915 -2.342907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447629 0.000000 3 F 8.755406 4.676627 0.000000 4 O 4.599846 4.266374 6.292667 0.000000 5 N 5.073716 3.506730 6.083413 2.957285 0.000000 6 N 2.560113 5.326252 8.705752 3.094909 4.810962 7 N 5.960586 4.643426 6.400554 2.824573 1.353465 8 N 7.159234 4.714103 5.975925 4.773179 2.188177 9 N 9.348029 12.813955 15.748243 9.486702 11.058845 10 C 3.851044 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107233 6.372499 2.392317 3.829920 12 C 3.663039 2.940694 6.368646 2.407098 1.449622 13 C 5.014810 2.369915 4.133590 2.419615 2.855135 14 C 3.920878 4.115166 6.398670 2.823945 5.019503 15 C 1.745042 4.151694 7.839022 3.014524 4.311875 16 C 5.234260 1.352246 3.588348 3.734388 3.369596 17 C 6.251325 3.613604 3.610506 2.745979 3.613013 18 C 2.534342 6.247179 9.962960 4.362983 5.656198 19 C 6.542604 2.333214 2.343800 4.864678 4.395193 20 C 7.400053 4.108181 2.353821 4.133921 4.586295 21 C 5.942879 3.577116 5.813167 4.189420 1.340483 22 C 1.715557 6.006618 10.146999 5.111205 5.867953 23 C 7.497718 3.587463 1.341106 4.989530 4.889811 24 C 3.981610 7.622115 11.115790 5.148919 6.606906 25 C 7.097792 5.188896 6.301269 4.032956 2.089257 26 C 4.705625 8.724221 12.422811 6.530647 7.789164 27 C 4.968944 8.020976 11.039583 4.835931 6.609558 28 C 6.079612 9.992418 13.521582 7.446506 8.794967 29 C 6.287204 9.382126 12.256452 6.007898 7.765320 30 C 6.759437 10.288489 13.446917 7.222890 8.785072 31 C 8.190472 11.681365 14.707501 8.451317 10.023321 32 H 2.775275 2.360158 6.080156 3.304472 4.075728 33 H 3.334451 3.904189 7.419201 2.568674 2.075250 34 H 3.346085 2.317269 6.386452 3.352840 2.059632 35 H 4.387988 4.966359 6.945067 2.534462 5.202466 36 H 4.787583 3.924754 5.467749 3.116405 5.151488 37 H 3.827555 4.629164 7.092690 3.850287 5.928582 38 H 5.212880 4.584293 6.350696 0.972467 2.488857 39 H 6.458466 4.491685 4.493315 2.328617 3.847614 40 H 6.949019 2.570441 2.608380 5.836212 5.085407 41 H 8.352872 5.191095 2.597629 4.752814 5.391903 42 H 5.822986 3.152993 5.825005 4.845576 2.128032 43 H 2.452440 6.815699 11.105728 6.150766 6.683438 44 H 8.043832 6.190953 6.756490 4.633709 3.130111 45 H 4.439282 8.714770 12.667117 7.041123 8.081606 46 H 4.898211 7.387483 10.111400 3.882265 5.891760 47 H 6.780241 10.858787 14.518129 8.493284 9.731432 48 H 7.108253 9.845619 12.366866 6.148395 8.026466 6 7 8 9 10 6 N 0.000000 7 N 5.130292 0.000000 8 N 6.980047 2.254789 0.000000 9 N 7.612556 10.698083 12.768125 0.000000 10 C 3.203411 2.980933 4.424069 10.334356 0.000000 11 C 2.491434 4.471346 5.864652 10.046184 1.558374 12 C 3.551165 2.430202 3.603351 10.353422 1.548998 13 C 4.652184 3.361891 4.203295 11.780295 1.536037 14 C 3.034522 5.407046 6.926090 10.127918 2.553819 15 C 1.297429 4.929535 6.487644 8.869566 2.546989 16 C 5.509479 4.205480 4.389649 12.885870 2.574302 17 C 5.475754 3.644308 4.509846 12.167607 2.548415 18 C 1.379286 6.027071 7.802584 6.864832 4.411211 19 C 6.842353 5.099677 4.860055 14.184246 3.864217 20 C 6.815266 4.634723 4.967814 13.523831 3.842662 21 C 6.049152 2.199935 1.323611 12.301033 3.533914 22 C 2.314163 6.502294 7.985049 7.766145 4.791669 23 C 7.380643 5.253438 5.111321 14.449673 4.328429 24 C 2.458216 6.738734 8.669684 5.389339 5.516004 25 C 6.440702 1.321883 1.355364 11.802894 4.085031 26 C 3.736028 7.974300 9.821206 4.831788 6.818833 27 C 2.841339 6.461911 8.566366 4.832338 5.546923 28 C 4.873838 8.821033 10.747669 3.509329 7.912099 29 C 4.223937 7.475684 9.609860 3.509784 6.841103 30 C 5.069638 8.599652 10.652189 2.595178 7.922606 31 C 6.470777 9.730647 11.798825 1.159995 9.244094 32 H 3.327950 4.961064 5.978741 10.940137 2.140765 33 H 2.963766 2.720373 4.198927 9.368245 2.164692 34 H 3.990921 3.305023 3.917094 10.997683 2.197736 35 H 2.808389 5.334577 7.110475 9.347161 2.829940 36 H 4.068587 5.512361 6.830463 11.091627 2.771303 37 H 3.275004 6.411629 7.883645 10.194387 3.500352 38 H 3.769385 1.992610 4.082451 9.652711 1.934930 39 H 5.246953 3.539908 4.826295 11.463868 2.713423 40 H 7.577869 5.922524 5.387757 15.027280 4.725764 41 H 7.554742 5.218184 5.569235 13.929813 4.711396 42 H 6.375101 3.227743 2.152829 12.897096 3.924965 43 H 3.356721 7.350408 8.732445 7.730766 5.807823 44 H 7.161911 2.101102 2.150392 12.001550 4.923960 45 H 4.091012 8.430873 10.131219 5.633759 7.126045 46 H 2.472435 5.646866 7.817769 5.649995 4.744282 47 H 5.836500 9.802052 11.669245 3.492064 8.899978 48 H 4.856353 7.560229 9.748642 3.492509 7.154105 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532140 3.910894 3.075516 0.000000 15 C 1.507526 2.900595 3.870921 2.495299 0.000000 16 C 3.166955 3.088396 1.393893 3.837914 4.492078 17 C 3.567083 3.638462 1.394848 3.628317 4.912651 18 C 3.672788 4.411643 5.890167 4.293268 2.217672 19 C 4.447779 4.387821 2.448943 4.860980 5.831822 20 C 4.744651 4.798004 2.438514 4.689433 6.168602 21 C 4.829766 2.528393 3.456385 6.032839 5.414058 22 C 3.915460 4.551107 6.182000 4.770539 2.436317 23 C 5.075508 5.073312 2.792492 5.193657 6.529375 24 C 4.941022 5.523502 7.021086 5.352721 3.585955 25 C 5.612396 3.475155 4.082760 6.531271 6.171753 26 C 6.160054 6.702992 8.326557 6.588488 4.722505 27 C 5.225897 5.710240 7.008916 5.442173 4.126462 28 C 7.353930 7.816642 9.424308 7.674053 5.972487 29 C 6.587281 6.980613 8.277398 6.710051 5.511155 30 C 7.538317 7.938307 9.403758 7.727697 6.302813 31 C 8.919024 9.261942 10.705493 9.041695 7.719918 32 H 1.093368 2.820432 2.635106 2.149376 2.110275 33 H 2.842348 1.091645 3.462450 4.184183 2.624549 34 H 2.746431 1.088995 2.863232 4.224679 3.072426 35 H 2.167554 4.191493 3.541516 1.090542 2.755611 36 H 2.171109 4.245527 2.704371 1.092563 3.447505 37 H 2.163675 4.706014 4.018081 1.092474 2.726287 38 H 3.224475 2.424248 2.713657 3.780727 3.754833 39 H 3.754697 3.880216 2.130412 3.633873 4.938887 40 H 5.160673 5.068002 3.424297 5.641523 6.474515 41 H 5.625718 5.706000 3.422495 5.392213 7.024275 42 H 4.987955 2.864162 3.752767 6.272059 5.569152 43 H 4.950313 5.421718 7.181566 5.813789 3.495954 44 H 6.467528 4.458264 4.880744 7.254573 7.021141 45 H 6.338562 6.920682 8.607352 6.861677 4.845963 46 H 4.582923 5.063076 6.147833 4.727721 3.726459 47 H 8.289250 8.742364 10.415584 8.629918 6.866059 48 H 7.054452 7.380139 8.513197 7.064613 6.144348 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630580 6.796712 0.000000 19 C 1.383866 2.783045 7.992321 0.000000 20 C 2.756217 1.390718 8.135576 2.424634 0.000000 21 C 3.512272 4.146510 6.839096 4.231692 4.779601 22 C 6.655581 7.280645 1.367525 8.011006 8.550830 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900576 7.769787 1.475712 9.254090 9.142626 25 C 4.684488 4.172290 7.311651 5.295950 4.835155 26 C 9.124140 9.134320 2.510018 10.489412 10.501566 27 C 8.073769 7.529222 2.484027 9.380227 8.907340 28 C 10.313433 10.123081 3.780480 11.671396 11.503188 29 C 9.392558 8.694758 3.763652 10.680795 10.061222 30 C 10.435029 9.928199 4.269689 11.759741 11.305427 31 C 11.782765 11.147576 5.704850 13.092459 12.514339 32 H 2.751612 3.851153 4.310073 3.981725 4.821380 33 H 4.138242 4.472316 3.619771 5.461280 5.724282 34 H 2.923681 4.160072 4.698880 4.202638 5.157651 35 H 4.564330 3.834090 4.110070 5.586205 4.990204 36 H 3.375628 3.006527 5.356519 4.162598 3.855306 37 H 4.557276 4.631807 4.321649 5.525739 5.585544 38 H 3.997469 2.872350 4.913074 5.045465 4.186710 39 H 3.350802 1.082976 6.587378 3.865986 2.145374 40 H 2.151581 3.865431 8.647444 1.082440 3.409956 41 H 3.839260 2.163305 8.902039 3.399868 1.083115 42 H 3.413491 4.633142 7.090639 4.059999 5.146613 43 H 7.572871 8.317713 2.212361 8.918036 9.575062 44 H 5.568966 4.711332 8.037555 6.063969 5.265398 45 H 9.262048 9.535393 2.740326 10.627935 10.875486 46 H 7.296827 6.558427 2.673269 8.561120 7.928187 47 H 11.252787 11.158083 4.654792 12.618406 12.535909 48 H 9.717896 8.765479 4.630823 10.952284 10.099626 21 22 23 24 25 21 C 0.000000 22 C 6.887889 0.000000 23 C 4.793391 8.844301 0.000000 24 C 7.843068 2.537891 9.783420 0.000000 25 C 2.091291 7.716055 5.337641 8.015756 0.000000 26 C 8.968731 3.031557 11.090657 1.400534 9.218981 27 C 7.911998 3.763492 9.721621 1.400282 7.722884 28 C 9.999207 4.411651 12.189205 2.421701 10.038006 29 C 9.059797 4.946481 10.951970 2.422021 8.678149 30 C 10.041175 5.207928 12.127718 2.794162 9.793718 31 C 11.273184 6.619132 13.399413 4.229345 10.874313 32 H 4.832722 4.221100 4.846615 5.693979 5.970470 33 H 3.238953 3.841574 6.110543 4.617529 3.884535 34 H 2.644528 4.519308 5.146412 5.957456 4.136242 35 H 6.343422 4.880632 5.735252 4.918590 6.513558 36 H 6.019865 5.791773 4.337501 6.413341 6.495731 37 H 6.910550 4.657012 5.955653 5.393418 7.551918 38 H 3.704645 5.656226 5.087358 5.588742 3.184476 39 H 4.595802 7.261593 3.369154 7.389774 4.182817 40 H 4.722234 8.516226 2.161390 9.973730 6.026548 41 H 5.584004 9.420632 2.144255 9.811969 5.308932 42 H 1.080325 6.935674 4.875476 8.213726 3.150650 43 H 7.626909 1.079885 9.814554 2.942675 8.520635 44 H 3.135550 8.553125 5.900976 8.605800 1.080411 45 H 9.184382 2.744549 11.344313 2.162202 9.659400 46 H 7.222228 4.025527 8.807349 2.146585 6.913969 47 H 10.899337 5.074797 13.184723 3.404353 11.000538 48 H 9.327195 5.884776 11.093224 3.404991 8.707618 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803832 6.149353 8.073743 7.527820 8.391051 33 H 5.757625 4.828490 6.832294 6.067093 6.965663 34 H 7.023600 6.362752 8.230885 7.672849 8.517569 35 H 6.212411 4.762287 7.163774 5.942854 7.048822 36 H 7.669826 6.423062 8.738893 7.661743 8.736537 37 H 6.492481 5.654616 7.606919 6.901241 7.786363 38 H 6.948211 5.177914 7.789903 6.254274 7.489527 39 H 8.782812 6.971194 9.663819 8.044064 9.336590 40 H 11.151038 10.207437 12.381754 11.535262 12.558797 41 H 11.193714 9.449243 12.122576 10.524500 11.819405 42 H 9.271060 8.448660 10.383722 9.654072 10.558382 43 H 2.929450 4.299341 4.257881 5.300040 5.282879 44 H 9.812779 8.162388 10.524523 8.998550 10.153365 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147715 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280058 3.311350 0.000000 34 H 9.881880 2.593466 1.778240 0.000000 35 H 8.298165 3.058454 4.283891 4.731160 0.000000 36 H 10.024236 2.492569 4.743952 4.530540 1.775879 37 H 9.105254 2.474349 4.898135 4.856639 1.774418 38 H 8.656548 4.034875 2.572725 3.479120 3.481588 39 H 10.486996 4.307094 4.508510 4.617220 3.520235 40 H 13.918228 4.511747 6.141410 4.678045 6.461697 41 H 12.964757 5.797393 6.571419 6.157454 5.546182 42 H 11.838629 4.756446 3.632044 2.540598 6.742312 43 H 6.622791 5.156424 4.671918 5.293547 5.938736 44 H 11.138790 6.907512 4.774806 5.187909 7.120416 45 H 4.583627 6.828197 6.012220 7.076443 6.644686 46 H 4.597344 5.589871 4.283545 5.827807 3.960718 47 H 2.675814 8.947574 7.746827 9.088881 8.163850 48 H 2.675812 8.059997 6.517886 8.175928 6.188155 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980137 4.815742 0.000000 39 H 3.152725 4.691601 2.393517 0.000000 40 H 4.970371 6.179264 6.022943 4.948349 0.000000 41 H 4.520331 6.286953 4.733645 2.493933 4.298068 42 H 6.245912 7.042917 4.522026 5.253926 4.318916 43 H 6.830350 5.623624 6.644707 8.319419 9.355984 44 H 7.183465 8.308058 3.708321 4.557408 6.825492 45 H 7.949730 6.655155 7.500121 9.294527 11.201794 46 H 5.631597 5.100190 4.219383 5.944345 9.440635 47 H 9.706814 8.492873 8.836154 10.724654 13.291505 48 H 7.932165 7.348950 6.309706 8.009330 11.864035 41 42 43 44 45 41 H 0.000000 42 H 6.041742 0.000000 43 H 10.463834 7.606733 0.000000 44 H 5.539525 4.166574 9.360688 0.000000 45 H 11.637231 9.364814 2.295240 10.334927 0.000000 46 H 8.426117 7.828138 4.765988 7.323394 4.294927 47 H 13.175593 11.237251 4.714642 11.497311 2.454824 48 H 10.460064 10.015037 6.315972 8.904814 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9229444223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8808277123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000001 -0.000000 -0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2714 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2901 1144. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000493 -0.000003558 -0.000002390 2 9 0.000000385 -0.000002250 -0.000000405 3 9 -0.000000268 0.000002031 0.000000516 4 8 -0.000000256 0.000001841 0.000000668 5 7 0.000000089 -0.000001027 0.000002769 6 7 0.000000042 -0.000000482 -0.000001578 7 7 0.000000018 0.000000461 0.000003776 8 7 0.000000330 -0.000000701 0.000005866 9 7 -0.000000316 0.000002022 -0.000000580 10 6 0.000000016 0.000000195 0.000000270 11 6 0.000000096 -0.000000455 -0.000001769 12 6 0.000000302 -0.000001370 0.000001519 13 6 -0.000000044 0.000000787 0.000000066 14 6 -0.000000259 0.000001099 -0.000003140 15 6 0.000000253 -0.000001084 -0.000001727 16 6 -0.000000044 -0.000000630 0.000000267 17 6 -0.000000451 0.000002418 0.000000528 18 6 -0.000000002 -0.000001552 -0.000001952 19 6 0.000000056 -0.000000123 0.000000027 20 6 -0.000000556 0.000002834 0.000000749 21 6 0.000000474 -0.000001282 0.000004629 22 6 0.000000582 -0.000003216 -0.000002033 23 6 -0.000000261 0.000001618 0.000000225 24 6 0.000000194 -0.000000811 -0.000001502 25 6 -0.000000001 0.000000179 0.000005644 26 6 0.000000399 -0.000001774 -0.000002037 27 6 -0.000000160 0.000000986 -0.000000992 28 6 0.000000087 -0.000001031 -0.000001857 29 6 -0.000000145 0.000001568 -0.000000424 30 6 -0.000000035 0.000000732 -0.000001178 31 6 -0.000000543 0.000001131 -0.000000612 32 1 0.000000200 -0.000001395 -0.000002160 33 1 0.000000273 -0.000001448 0.000001604 34 1 0.000000447 -0.000002581 0.000001093 35 1 -0.000000431 0.000002178 -0.000002701 36 1 -0.000000363 0.000001741 -0.000003049 37 1 -0.000000231 0.000000721 -0.000004440 38 1 -0.000000300 0.000001800 0.000001920 39 1 -0.000000585 0.000003342 0.000000790 40 1 0.000000195 -0.000001154 -0.000000186 41 1 -0.000000711 0.000004207 0.000000960 42 1 0.000000589 -0.000002777 0.000003809 43 1 0.000000756 -0.000004372 -0.000002305 44 1 -0.000000192 0.000001582 0.000006517 45 1 0.000000463 -0.000003108 -0.000002603 46 1 -0.000000311 0.000001628 -0.000000453 47 1 0.000000259 -0.000001838 -0.000002146 48 1 -0.000000533 0.000002918 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006517 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000729 RMS 0.000000151 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 2.00D-11 DEPred=-1.63D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-5.01493344D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22228 0.77772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 -0.00000 2.56127 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96071 -0.00000 0.00000 -0.00000 0.00000 1.96071 A17 1.85603 0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 0.00000 -0.00000 0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13893 0.00000 -0.00000 0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 -0.00000 -0.00000 -0.00000 3.12250 D5 -2.84317 0.00000 -0.00001 -0.00000 -0.00001 -2.84318 D6 -0.75742 -0.00000 -0.00001 -0.00000 -0.00001 -0.75743 D7 1.35577 -0.00000 -0.00001 0.00000 -0.00001 1.35576 D8 3.03743 -0.00000 0.00000 -0.00000 0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 0.00000 -0.00000 0.00983 D10 -1.02796 0.00000 0.00001 -0.00000 0.00001 -1.02795 D11 1.05839 0.00000 0.00001 -0.00000 0.00001 1.05841 D12 3.12152 0.00000 0.00001 -0.00000 0.00001 3.12153 D13 1.97335 0.00000 0.00002 -0.00000 0.00002 1.97337 D14 -2.22348 0.00000 0.00002 -0.00000 0.00002 -2.22346 D15 -0.16036 0.00000 0.00002 -0.00000 0.00002 -0.16034 D16 -0.01600 0.00000 0.00000 -0.00000 0.00000 -0.01600 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02901 0.00000 -0.00000 0.00000 -0.00000 -3.02902 D19 0.11912 0.00000 -0.00001 0.00000 -0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 0.00000 -3.13798 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 0.00000 3.13552 D26 0.01437 0.00000 -0.00000 0.00000 -0.00000 0.01436 D27 -3.13411 0.00000 0.00000 -0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92120 0.00000 0.00001 0.00000 0.00001 -0.92119 D31 1.25049 0.00000 0.00001 -0.00000 0.00001 1.25049 D32 -2.98704 0.00000 0.00001 0.00000 0.00001 -2.98704 D33 -2.99201 0.00000 0.00001 0.00000 0.00001 -2.99200 D34 -0.82032 0.00000 0.00001 -0.00000 0.00001 -0.82031 D35 1.22533 0.00000 0.00001 0.00000 0.00001 1.22534 D36 1.17483 0.00000 0.00001 -0.00000 0.00001 1.17483 D37 -2.93667 0.00000 0.00001 -0.00000 0.00001 -2.93666 D38 -0.89102 0.00000 0.00001 -0.00000 0.00001 -0.89101 D39 1.23014 0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20079 0.00000 0.00000 -0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 -0.00000 0.00000 -0.88804 D46 -2.97219 0.00000 0.00000 -0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 -0.00000 0.00000 1.20380 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06358 0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14875 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99929 D52 -0.96994 -0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16520 -0.00000 0.00000 0.00000 0.00000 2.16520 D54 1.11855 -0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98383 -0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 0.00000 3.10827 D59 1.02058 -0.00000 0.00000 -0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05665 0.00000 0.00000 -0.00000 0.00000 1.05666 D62 -1.03103 0.00000 0.00000 -0.00000 0.00000 -1.03103 D63 1.92997 0.00000 0.00000 0.00000 0.00000 1.92997 D64 -1.22230 0.00000 0.00000 0.00000 0.00000 -1.22229 D65 -2.17098 0.00000 0.00000 0.00000 0.00000 -2.17098 D66 0.95994 0.00000 0.00000 0.00000 0.00000 0.95994 D67 -0.10478 0.00000 0.00000 0.00000 0.00000 -0.10478 D68 3.02614 0.00000 0.00000 0.00000 0.00000 3.02614 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 -0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 0.00000 -0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 0.00000 -0.00000 0.00410 D89 -2.92634 -0.00000 -0.00000 0.00001 0.00001 -2.92633 D90 0.21688 0.00000 -0.00000 0.00001 0.00001 0.21689 D91 0.22992 0.00000 -0.00000 0.00001 0.00001 0.22993 D92 -2.91005 0.00000 -0.00000 0.00001 0.00001 -2.91004 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13066 0.00000 0.00000 -0.00000 0.00000 -3.13066 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 0.00000 -0.00000 3.13283 D106 -0.00620 -0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13381 0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 -0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.803800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701216 2.596208 2 9 0 -3.549693 -0.999994 1.766476 3 9 0 -6.991840 -0.956914 -1.399057 4 8 0 -0.814828 0.236555 -1.265587 5 7 0 -2.119271 2.019137 0.700721 6 7 0 1.555794 -1.052659 0.249855 7 7 0 -1.848983 2.725789 -0.421533 8 7 0 -3.658865 3.572137 0.623502 9 7 0 8.633224 0.990154 -1.670538 10 6 0 -1.514163 -0.222339 -0.134547 11 6 0 -0.878703 -1.580812 0.288852 12 6 0 -1.367260 0.817533 1.004084 13 6 0 -2.998763 -0.433022 -0.467695 14 6 0 -0.818948 -2.561827 -0.886518 15 6 0 0.489520 -1.408341 0.897831 16 6 0 -3.943043 -0.806185 0.487304 17 6 0 -3.470907 -0.247411 -1.767013 18 6 0 2.659052 -0.984229 1.074822 19 6 0 -5.286130 -0.988519 0.208098 20 6 0 -4.810058 -0.419730 -2.100296 21 6 0 -3.203893 2.529745 1.300529 22 6 0 2.417617 -1.300303 2.383229 23 6 0 -5.695380 -0.787381 -1.100704 24 6 0 3.954109 -0.573980 0.498412 25 6 0 -2.799331 3.644600 -0.421947 26 6 0 5.152290 -0.726555 1.207339 27 6 0 3.990563 -0.017068 -0.785843 28 6 0 6.357730 -0.323898 0.655571 29 6 0 5.190605 0.387090 -1.349185 30 6 0 6.379807 0.236044 -0.627284 31 6 0 7.626014 0.652815 -1.204364 32 1 0 -1.530175 -1.997604 1.061718 33 1 0 -0.313119 1.081641 1.107637 34 1 0 -1.735316 0.429378 1.952651 35 1 0 -0.160348 -2.178847 -1.666809 36 1 0 -1.815109 -2.714638 -1.308425 37 1 0 -0.436372 -3.527033 -0.546647 38 1 0 -1.012757 1.183352 -1.366041 39 1 0 -2.758110 0.033484 -2.532425 40 1 0 -5.983030 -1.275058 0.985210 41 1 0 -5.163953 -0.273208 -3.113423 42 1 0 -3.613265 2.120617 2.212741 43 1 0 3.102533 -1.307117 3.218092 44 1 0 -2.866940 4.390574 -1.200561 45 1 0 5.152790 -1.174134 2.194908 46 1 0 3.064288 0.097071 -1.336182 47 1 0 7.280727 -0.446823 1.210496 48 1 0 5.210274 0.819945 -2.342889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755399 4.676627 0.000000 4 O 4.599852 4.266373 6.292667 0.000000 5 N 5.073719 3.506721 6.083410 2.957285 0.000000 6 N 2.560113 5.326247 8.705753 3.094913 4.810958 7 N 5.960597 4.643411 6.400534 2.824569 1.353465 8 N 7.159232 4.714095 5.975933 4.773186 2.188177 9 N 9.348029 12.813947 15.748251 9.486706 11.058835 10 C 3.851046 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107235 6.372499 2.392317 3.829919 12 C 3.663042 2.940691 6.368646 2.407098 1.449622 13 C 5.014807 2.369915 4.133590 2.419615 2.855133 14 C 3.920876 4.115175 6.398675 2.823942 5.019502 15 C 1.745042 4.151691 7.839020 3.014529 4.311874 16 C 5.234255 1.352246 3.588348 3.734389 3.369590 17 C 6.251323 3.613604 3.610506 2.745980 3.613014 18 C 2.534341 6.247172 9.962959 4.362989 5.656195 19 C 6.542597 2.333214 2.343800 4.864678 4.395187 20 C 7.400049 4.108181 2.353821 4.133922 4.586295 21 C 5.942875 3.577113 5.813183 4.189427 1.340483 22 C 1.715557 6.006610 10.146994 5.111212 5.867953 23 C 7.497713 3.587464 1.341106 4.989530 4.889808 24 C 3.981610 7.622108 11.115792 5.148924 6.606901 25 C 7.097798 5.188882 6.301254 4.032958 2.089257 26 C 4.705624 8.724214 12.422812 6.530654 7.789165 27 C 4.968943 8.020968 11.039589 4.835935 6.609544 28 C 6.079612 9.992410 13.521584 7.446513 8.794965 29 C 6.287203 9.382118 12.256459 6.007901 7.765306 30 C 6.759437 10.288481 13.446923 7.222895 8.785064 31 C 8.190472 11.681357 14.707508 8.451322 10.023311 32 H 2.775274 2.360161 6.080151 3.304472 4.075728 33 H 3.334461 3.904188 7.419200 2.568671 2.075250 34 H 3.346080 2.317268 6.386455 3.352840 2.059632 35 H 4.387986 4.966367 6.945078 2.534461 5.202466 36 H 4.787582 3.924768 5.467756 3.116398 5.151487 37 H 3.827553 4.629172 7.092692 3.850286 5.928582 38 H 5.212890 4.584289 6.350690 0.972467 2.488858 39 H 6.458467 4.491685 4.493315 2.328618 3.847618 40 H 6.949011 2.570441 2.608380 5.836212 5.085399 41 H 8.352869 5.191095 2.597629 4.752814 5.391904 42 H 5.822974 3.153000 5.825037 4.845586 2.128032 43 H 2.452440 6.815690 11.105723 6.150774 6.683439 44 H 8.043841 6.190935 6.756465 4.633709 3.130111 45 H 4.439282 8.714762 12.667115 7.041131 8.081611 46 H 4.898211 7.387475 10.111407 3.882265 5.891740 47 H 6.780240 10.858780 14.518131 8.493292 9.731433 48 H 7.108253 9.845612 12.366876 6.148396 8.026447 6 7 8 9 10 6 N 0.000000 7 N 5.130296 0.000000 8 N 6.980044 2.254789 0.000000 9 N 7.612556 10.698089 12.768113 0.000000 10 C 3.203410 2.980927 4.424074 10.334354 0.000000 11 C 2.491434 4.471343 5.864655 10.046185 1.558374 12 C 3.551157 2.430202 3.603351 10.353409 1.548998 13 C 4.652184 3.361877 4.203302 11.780297 1.536037 14 C 3.034523 5.407039 6.926096 10.127922 2.553819 15 C 1.297429 4.929539 6.487644 8.869567 2.546989 16 C 5.509478 4.205462 4.389648 12.885869 2.574302 17 C 5.475757 3.644294 4.509860 12.167616 2.548415 18 C 1.379286 6.027080 7.802579 6.864832 4.411211 19 C 6.842352 5.099657 4.860056 14.184246 3.864217 20 C 6.815269 4.634706 4.967829 13.523842 3.842662 21 C 6.049145 2.199935 1.323611 12.301013 3.533921 22 C 2.314163 6.502306 7.985045 7.766144 4.791670 23 C 7.380644 5.253419 5.111328 14.449679 4.328429 24 C 2.458217 6.738743 8.669677 5.389339 5.516004 25 C 6.440704 1.321883 1.355364 11.802897 4.085030 26 C 3.736027 7.974317 9.821205 4.831787 6.818834 27 C 2.841341 6.461910 8.566352 4.832338 5.546921 28 C 4.873837 8.821048 10.747665 3.509329 7.912099 29 C 4.223938 7.475684 9.609845 3.509784 6.841101 30 C 5.069638 8.599660 10.652179 2.595178 7.922605 31 C 6.470778 9.730653 11.798814 1.159995 9.244092 32 H 3.327950 4.961060 5.978743 10.940138 2.140765 33 H 2.963758 2.720379 4.198925 9.368228 2.164692 34 H 3.990909 3.305023 3.917092 10.997663 2.197736 35 H 2.808389 5.334572 7.110483 9.347165 2.829942 36 H 4.068587 5.512348 6.830470 11.091631 2.771302 37 H 3.275008 6.411623 7.883649 10.194395 3.500352 38 H 3.769393 1.992607 4.082458 9.652720 1.934929 39 H 5.246957 3.539899 4.826313 11.463881 2.713423 40 H 7.577868 5.922504 5.387753 15.027278 4.725764 41 H 7.554746 5.218169 5.569253 13.929828 4.711396 42 H 6.375090 3.227743 2.152829 12.897065 3.924975 43 H 3.356721 7.350423 8.732440 7.730763 5.807824 44 H 7.161917 2.101101 2.150392 12.001563 4.923957 45 H 4.091010 8.430894 10.131222 5.633759 7.126046 46 H 2.472438 5.646855 7.817751 5.649995 4.744277 47 H 5.836499 9.802070 11.669244 3.492064 8.899979 48 H 4.856355 7.560222 9.748623 3.492509 7.154102 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532140 3.910894 3.075519 0.000000 15 C 1.507526 2.900593 3.870921 2.495299 0.000000 16 C 3.166956 3.088395 1.393893 3.837921 4.492076 17 C 3.567081 3.638463 1.394848 3.628317 4.912651 18 C 3.672788 4.411637 5.890167 4.293268 2.217671 19 C 4.447780 4.387820 2.448943 4.860988 5.831819 20 C 4.744649 4.798005 2.438515 4.689435 6.168602 21 C 4.829770 2.528393 3.456397 6.032847 5.414055 22 C 3.915460 4.551106 6.181999 4.770539 2.436316 23 C 5.075507 5.073313 2.792492 5.193662 6.529373 24 C 4.941022 5.523493 7.021087 5.352723 3.585955 25 C 5.612395 3.475155 4.082752 6.531269 6.171756 26 C 6.160053 6.702988 8.326558 6.588486 4.722505 27 C 5.225898 5.710224 7.008917 5.442180 4.126463 28 C 7.353930 7.816636 9.424309 7.674052 5.972487 29 C 6.587283 6.980597 8.277400 6.710059 5.511156 30 C 7.538318 7.938295 9.403760 7.727700 6.302813 31 C 8.919024 9.261930 10.705495 9.041699 7.719918 32 H 1.093368 2.820436 2.635103 2.149376 2.110275 33 H 2.842350 1.091645 3.462449 4.184181 2.624550 34 H 2.746431 1.088995 2.863234 4.224680 3.072419 35 H 2.167554 4.191491 3.541523 1.090542 2.755610 36 H 2.171109 4.245527 2.704374 1.092563 3.447505 37 H 2.163675 4.706014 4.018082 1.092474 2.726288 38 H 3.224476 2.424250 2.713653 3.780723 3.754840 39 H 3.754694 3.880218 2.130412 3.633869 4.938888 40 H 5.160675 5.068001 3.424297 5.641533 6.474513 41 H 5.625716 5.706002 3.422495 5.392213 7.024276 42 H 4.987961 2.864161 3.752788 6.272073 5.569146 43 H 4.950313 5.421717 7.181565 5.813788 3.495954 44 H 6.467526 4.458264 4.880732 7.254569 7.021146 45 H 6.338560 6.920682 8.607352 6.861671 4.845962 46 H 4.582926 5.063055 6.147834 4.727733 3.726461 47 H 8.289249 8.742361 10.415586 8.629915 6.866059 48 H 7.054455 7.380120 8.513199 7.064624 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630576 6.796715 0.000000 19 C 1.383866 2.783045 7.992318 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512279 4.146529 6.839086 4.231701 4.779621 22 C 6.655575 7.280646 1.367525 8.011000 8.550830 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900573 7.769792 1.475712 9.254088 9.142631 25 C 4.684474 4.172286 7.311657 5.295934 4.835148 26 C 9.124137 9.134324 2.510018 10.489410 10.501570 27 C 8.073767 7.529229 2.484028 9.380227 8.907348 28 C 10.313431 10.123087 3.780480 11.671394 11.503195 29 C 9.392556 8.694766 3.763652 10.680796 10.061232 30 C 10.435027 9.928206 4.269689 11.759741 11.305436 31 C 11.782763 11.147585 5.704850 13.092459 12.514349 32 H 2.751611 3.851147 4.310073 3.981722 4.821374 33 H 4.138242 4.472316 3.619765 5.461279 5.724282 34 H 2.923682 4.160075 4.698866 4.202640 5.157655 35 H 4.564339 3.834096 4.110069 5.586216 4.990212 36 H 3.375640 3.006523 5.356519 4.162610 3.855306 37 H 4.557281 4.631805 4.321651 5.525744 5.585543 38 H 3.997464 2.872345 4.913085 5.045459 4.186705 39 H 3.350802 1.082976 6.587383 3.865986 2.145374 40 H 2.151581 3.865431 8.647439 1.082440 3.409956 41 H 3.839260 2.163305 8.902042 3.399868 1.083115 42 H 3.413511 4.633170 7.090620 4.060025 5.146646 43 H 7.572865 8.317714 2.212361 8.918029 9.575062 44 H 5.568948 4.711321 8.037566 6.063946 5.265382 45 H 9.262045 9.535396 2.740325 10.627931 10.875488 46 H 7.296826 6.558434 2.673269 8.561121 7.928195 47 H 11.252784 11.158089 4.654792 12.618404 12.535915 48 H 9.717896 8.765488 4.630823 10.952286 10.099638 21 22 23 24 25 21 C 0.000000 22 C 6.887880 0.000000 23 C 4.793406 8.844297 0.000000 24 C 7.843054 2.537891 9.783422 0.000000 25 C 2.091290 7.716063 5.337627 8.015762 0.000000 26 C 8.968722 3.031557 11.090658 1.400534 9.218994 27 C 7.911978 3.763491 9.721625 1.400282 7.722881 28 C 9.999195 4.411651 12.189208 2.421701 10.038018 29 C 9.059777 4.946480 10.951976 2.422021 8.678146 30 C 10.041157 5.207927 12.127723 2.794162 9.793722 31 C 11.273165 6.619131 13.399419 4.229345 10.874317 32 H 4.832727 4.221100 4.846610 5.693979 5.970467 33 H 3.238948 3.841577 6.110543 4.617518 3.884538 34 H 2.644527 4.519297 5.146415 5.957441 4.136242 35 H 6.343430 4.880631 5.735262 4.918591 6.513559 36 H 6.019877 5.791772 4.337507 6.413342 6.495726 37 H 6.910557 4.657012 5.955655 5.393422 7.551917 38 H 3.704652 5.656239 5.087352 5.588753 3.184478 39 H 4.595822 7.261597 3.369154 7.389782 4.182819 40 H 4.722240 8.516218 2.161390 9.973727 6.026530 41 H 5.584027 9.420633 2.144255 9.811976 5.308927 42 H 1.080325 6.935654 4.875507 8.213704 3.150650 43 H 7.626898 1.079885 9.814550 2.942674 8.520645 44 H 3.135550 8.553138 5.900954 8.605813 1.080411 45 H 9.184377 2.744550 11.344312 2.162202 9.659418 46 H 7.222205 4.025526 8.807354 2.146585 6.913958 47 H 10.899326 5.074797 13.184725 3.404353 11.000554 48 H 9.327171 5.884775 11.093232 3.404991 8.707610 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803831 6.149354 8.073742 7.527822 8.391051 33 H 5.757622 4.828468 6.832287 6.067071 6.965648 34 H 7.023588 6.362732 8.230871 7.672828 8.517551 35 H 6.212407 4.762295 7.163772 5.942862 7.048825 36 H 7.669824 6.423068 8.738892 7.661749 8.736540 37 H 6.492480 5.654629 7.606920 6.901253 7.786370 38 H 6.948225 5.177919 7.789917 6.254280 7.489537 39 H 8.782820 6.971204 9.663829 8.044076 9.336601 40 H 11.151034 10.207435 12.381750 11.535261 12.558794 41 H 11.193721 9.449254 12.122586 10.524514 11.819417 42 H 9.271039 8.448633 10.383698 9.654043 10.558354 43 H 2.929451 4.299339 4.257880 5.300037 5.282877 44 H 9.812799 8.162392 10.524543 8.998555 10.153378 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280041 3.311356 0.000000 34 H 9.881861 2.593470 1.778241 0.000000 35 H 8.298168 3.058454 4.283885 4.731159 0.000000 36 H 10.024239 2.492570 4.743950 4.530544 1.775879 37 H 9.105262 2.474348 4.898135 4.856639 1.774418 38 H 8.656557 4.034875 2.572726 3.479122 3.481587 39 H 10.487009 4.307088 4.508510 4.617224 3.520237 40 H 13.918226 4.511745 6.141409 4.678047 6.461709 41 H 12.964771 5.797386 6.571419 6.157458 5.546190 42 H 11.838600 4.756454 3.632036 2.540596 6.742325 43 H 6.622789 5.156424 4.671923 5.293537 5.938734 44 H 11.138803 6.907507 4.774810 5.187908 7.120416 45 H 4.583627 6.828195 6.012224 7.076435 6.644678 46 H 4.597344 5.589873 4.283516 5.827783 3.960732 47 H 2.675814 8.947572 7.746824 9.088869 8.163846 48 H 2.675812 8.059999 6.517859 8.175905 6.188167 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980128 4.815740 0.000000 39 H 3.152714 4.691595 2.393513 0.000000 40 H 4.970385 6.179271 6.022938 4.948348 0.000000 41 H 4.520327 6.286950 4.733639 2.493933 4.298068 42 H 6.245933 7.042927 4.522034 5.253953 4.318938 43 H 6.830350 5.623623 6.644722 8.319423 9.355974 44 H 7.183455 8.308054 3.708322 4.557405 6.825467 45 H 7.949724 6.655148 7.500137 9.294533 11.201787 46 H 5.631607 5.100208 4.219383 5.944356 9.440634 47 H 9.706811 8.492872 8.836169 10.724663 13.291500 48 H 7.932175 7.348967 6.309707 8.009343 11.864035 41 42 43 44 45 41 H 0.000000 42 H 6.041776 0.000000 43 H 10.463835 7.606710 0.000000 44 H 5.539510 4.166573 9.360704 0.000000 45 H 11.637234 9.364796 2.295243 10.334952 0.000000 46 H 8.426129 7.828110 4.765986 7.323389 4.294927 47 H 13.175602 11.237228 4.714642 11.497336 2.454825 48 H 10.460081 10.015006 6.315969 8.904812 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833777 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9231023664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8809856645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2315 1750. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003518 -0.000002338 2 9 0.000000372 -0.000002269 -0.000000377 3 9 -0.000000367 0.000002011 0.000000458 4 8 -0.000000296 0.000001750 0.000000609 5 7 0.000000093 -0.000000950 0.000003191 6 7 0.000000013 -0.000000491 -0.000001608 7 7 0.000000106 0.000000542 0.000004105 8 7 0.000000228 -0.000000819 0.000005638 9 7 -0.000000377 0.000001933 -0.000000570 10 6 -0.000000073 0.000000183 0.000000253 11 6 0.000000045 -0.000000388 -0.000001761 12 6 0.000000258 -0.000001297 0.000001449 13 6 -0.000000144 0.000000685 0.000000209 14 6 -0.000000266 0.000001133 -0.000003101 15 6 0.000000198 -0.000001157 -0.000001824 16 6 0.000000164 -0.000000538 -0.000000030 17 6 -0.000000406 0.000002414 0.000000609 18 6 0.000000198 -0.000001510 -0.000001782 19 6 -0.000000014 -0.000000158 -0.000000000 20 6 -0.000000471 0.000002866 0.000000664 21 6 0.000000505 -0.000001617 0.000004271 22 6 0.000000538 -0.000003230 -0.000002127 23 6 -0.000000227 0.000001569 0.000000434 24 6 0.000000130 -0.000000819 -0.000001554 25 6 -0.000000027 0.000000572 0.000005647 26 6 0.000000310 -0.000001754 -0.000002050 27 6 -0.000000173 0.000000922 -0.000000873 28 6 0.000000100 -0.000001077 -0.000001799 29 6 -0.000000242 0.000001579 -0.000000507 30 6 -0.000000100 0.000000646 -0.000001088 31 6 -0.000000283 0.000001319 -0.000000737 32 1 0.000000222 -0.000001412 -0.000002154 33 1 0.000000289 -0.000001477 0.000001612 34 1 0.000000465 -0.000002557 0.000001066 35 1 -0.000000440 0.000002168 -0.000002706 36 1 -0.000000364 0.000001739 -0.000003046 37 1 -0.000000216 0.000000699 -0.000004442 38 1 -0.000000259 0.000001793 0.000001912 39 1 -0.000000571 0.000003383 0.000000803 40 1 0.000000208 -0.000001169 -0.000000179 41 1 -0.000000728 0.000004218 0.000000946 42 1 0.000000545 -0.000002833 0.000003752 43 1 0.000000724 -0.000004362 -0.000002323 44 1 -0.000000147 0.000001629 0.000006563 45 1 0.000000477 -0.000003080 -0.000002600 46 1 -0.000000301 0.000001641 -0.000000461 47 1 0.000000272 -0.000001834 -0.000002146 48 1 -0.000000515 0.000002917 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000025 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 2.91D-11 DEPred=-5.80D-11 R=-5.01D-01 Trust test=-5.01D-01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-7.15212334D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987531D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84318 0.00000 0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 0.00000 0.00000 -0.00000 -0.00000 -0.75743 D7 1.35576 -0.00000 0.00000 -0.00000 -0.00000 1.35576 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00000 0.00000 -1.02795 D11 1.05841 -0.00000 0.00000 0.00000 0.00000 1.05841 D12 3.12153 0.00000 0.00000 0.00000 0.00000 3.12153 D13 1.97337 0.00000 0.00000 0.00000 0.00000 1.97337 D14 -2.22346 0.00000 0.00000 0.00000 0.00000 -2.22346 D15 -0.16034 0.00000 0.00000 0.00000 0.00000 -0.16034 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 0.00000 0.00000 -0.92119 D31 1.25049 0.00000 0.00000 0.00000 0.00000 1.25050 D32 -2.98704 -0.00000 0.00000 0.00000 0.00000 -2.98704 D33 -2.99200 0.00000 0.00000 0.00000 0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 0.00000 0.00000 -0.82031 D35 1.22534 0.00000 0.00000 0.00000 0.00000 1.22534 D36 1.17483 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 0.00000 0.00000 0.00000 0.00000 -2.93666 D38 -0.89101 0.00000 0.00000 0.00000 0.00000 -0.89101 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88804 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20380 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06358 0.00000 0.00000 -0.00000 -0.00000 0.06358 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 -0.00000 0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96994 -0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16520 -0.00000 0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03103 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92997 0.00000 0.00000 -0.00000 -0.00000 1.92997 D64 -1.22229 -0.00000 0.00000 -0.00000 -0.00000 -1.22230 D65 -2.17098 0.00000 0.00000 0.00000 0.00000 -2.17098 D66 0.95994 -0.00000 0.00000 -0.00000 -0.00000 0.95994 D67 -0.10478 0.00000 0.00000 -0.00000 -0.00000 -0.10478 D68 3.02614 -0.00000 0.00000 -0.00000 -0.00000 3.02614 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92633 -0.00000 0.00000 -0.00000 -0.00000 -2.92633 D90 0.21689 0.00000 0.00000 0.00000 0.00000 0.21689 D91 0.22993 -0.00000 0.00000 -0.00000 -0.00000 0.22993 D92 -2.91004 0.00000 0.00000 0.00000 0.00000 -2.91004 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.252758D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763215 -1.701217 2.596207 2 9 0 -3.549691 -0.999994 1.766477 3 9 0 -6.991842 -0.956910 -1.399052 4 8 0 -0.814829 0.236555 -1.265589 5 7 0 -2.119272 2.019136 0.700719 6 7 0 1.555795 -1.052659 0.249855 7 7 0 -1.848988 2.725786 -0.421538 8 7 0 -3.658866 3.572135 0.623502 9 7 0 8.633226 0.990155 -1.670534 10 6 0 -1.514163 -0.222339 -0.134549 11 6 0 -0.878702 -1.580813 0.288850 12 6 0 -1.367259 0.817533 1.004081 13 6 0 -2.998763 -0.433022 -0.467695 14 6 0 -0.818946 -2.561826 -0.886521 15 6 0 0.489521 -1.408341 0.897829 16 6 0 -3.943042 -0.806184 0.487305 17 6 0 -3.470909 -0.247410 -1.767012 18 6 0 2.659053 -0.984230 1.074821 19 6 0 -5.286130 -0.988518 0.208101 20 6 0 -4.810061 -0.419728 -2.100293 21 6 0 -3.203892 2.529745 1.300530 22 6 0 2.417617 -1.300304 2.383229 23 6 0 -5.695381 -0.787379 -1.100700 24 6 0 3.954110 -0.573980 0.498412 25 6 0 -2.799337 3.644596 -0.421950 26 6 0 5.152290 -0.726555 1.207341 27 6 0 3.990565 -0.017069 -0.785842 28 6 0 6.357731 -0.323898 0.655573 29 6 0 5.190607 0.387089 -1.349183 30 6 0 6.379809 0.236044 -0.627282 31 6 0 7.626016 0.652815 -1.204361 32 1 0 -1.530175 -1.997605 1.061715 33 1 0 -0.313119 1.081642 1.107633 34 1 0 -1.735314 0.429379 1.952650 35 1 0 -0.160346 -2.178846 -1.666811 36 1 0 -1.815107 -2.714638 -1.308429 37 1 0 -0.436371 -3.527033 -0.546650 38 1 0 -1.012759 1.183352 -1.366043 39 1 0 -2.758113 0.033485 -2.532425 40 1 0 -5.983029 -1.275056 0.985214 41 1 0 -5.163957 -0.273206 -3.113420 42 1 0 -3.613260 2.120619 2.212745 43 1 0 3.102532 -1.307117 3.218092 44 1 0 -2.866949 4.390568 -1.200566 45 1 0 5.152789 -1.174134 2.194909 46 1 0 3.064290 0.097071 -1.336182 47 1 0 7.280727 -0.446823 1.210499 48 1 0 5.210276 0.819945 -2.342887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755398 4.676627 0.000000 4 O 4.599853 4.266373 6.292667 0.000000 5 N 5.073720 3.506720 6.083406 2.957284 0.000000 6 N 2.560113 5.326246 8.705755 3.094916 4.810959 7 N 5.960599 4.643408 6.400527 2.824567 1.353465 8 N 7.159232 4.714093 5.975927 4.773186 2.188177 9 N 9.348028 12.813945 15.748254 9.486709 11.058836 10 C 3.851046 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107235 6.372499 2.392318 3.829919 12 C 3.663042 2.940690 6.368645 2.407097 1.449622 13 C 5.014807 2.369916 4.133590 2.419615 2.855131 14 C 3.920876 4.115177 6.398679 2.823942 5.019501 15 C 1.745042 4.151689 7.839021 3.014530 4.311874 16 C 5.234253 1.352246 3.588348 3.734389 3.369587 17 C 6.251323 3.613604 3.610506 2.745980 3.613011 18 C 2.534341 6.247170 9.962960 4.362991 5.656196 19 C 6.542595 2.333214 2.343800 4.864678 4.395184 20 C 7.400049 4.108181 2.353821 4.133922 4.586291 21 C 5.942874 3.577113 5.813181 4.189428 1.340483 22 C 1.715558 6.006607 10.146994 5.111214 5.867954 23 C 7.497711 3.587463 1.341106 4.989530 4.889805 24 C 3.981610 7.622106 11.115794 5.148927 6.606902 25 C 7.097799 5.188878 6.301245 4.032957 2.089257 26 C 4.705624 8.724212 12.422814 6.530657 7.789166 27 C 4.968943 8.020968 11.039592 4.835937 6.609546 28 C 6.079612 9.992408 13.521586 7.446516 8.794966 29 C 6.287203 9.382118 12.256463 6.007904 7.765308 30 C 6.759437 10.288480 13.446926 7.222898 8.785066 31 C 8.190471 11.681356 14.707511 8.451324 10.023313 32 H 2.775273 2.360161 6.080151 3.304472 4.075728 33 H 3.334464 3.904188 7.419199 2.568670 2.075250 34 H 3.346079 2.317268 6.386454 3.352839 2.059632 35 H 4.387986 4.966369 6.945082 2.534461 5.202466 36 H 4.787582 3.924771 5.467760 3.116397 5.151485 37 H 3.827553 4.629173 7.092695 3.850286 5.928581 38 H 5.212892 4.584289 6.350689 0.972467 2.488858 39 H 6.458467 4.491685 4.493315 2.328618 3.847616 40 H 6.949008 2.570441 2.608380 5.836212 5.085396 41 H 8.352869 5.191095 2.597629 4.752815 5.391901 42 H 5.822972 3.153002 5.825039 4.845587 2.128032 43 H 2.452440 6.815687 11.105722 6.150776 6.683440 44 H 8.043843 6.190931 6.756453 4.633707 3.130110 45 H 4.439282 8.714760 12.667115 7.041134 8.081612 46 H 4.898211 7.387475 10.111411 3.882268 5.891742 47 H 6.780240 10.858778 14.518133 8.493294 9.731434 48 H 7.108253 9.845612 12.366880 6.148399 8.026449 6 7 8 9 10 6 N 0.000000 7 N 5.130299 0.000000 8 N 6.980045 2.254789 0.000000 9 N 7.612556 10.698094 12.768114 0.000000 10 C 3.203411 2.980924 4.424073 10.334355 0.000000 11 C 2.491434 4.471342 5.864655 10.046185 1.558374 12 C 3.551158 2.430202 3.603351 10.353408 1.548998 13 C 4.652185 3.361872 4.203300 11.780298 1.536037 14 C 3.034523 5.407036 6.926096 10.127922 2.553819 15 C 1.297429 4.929540 6.487644 8.869566 2.546990 16 C 5.509478 4.205458 4.389645 12.885869 2.574302 17 C 5.475759 3.644287 4.509857 12.167619 2.548415 18 C 1.379286 6.027084 7.802580 6.864832 4.411211 19 C 6.842353 5.099651 4.860051 14.184247 3.864217 20 C 6.815271 4.634699 4.967825 13.523846 3.842662 21 C 6.049145 2.199935 1.323611 12.301012 3.533921 22 C 2.314163 6.502309 7.985045 7.766144 4.791671 23 C 7.380645 5.253412 5.111324 14.449682 4.328429 24 C 2.458217 6.738747 8.669679 5.389339 5.516004 25 C 6.440707 1.321883 1.355364 11.802902 4.085028 26 C 3.736027 7.974321 9.821206 4.831787 6.818834 27 C 2.841341 6.461915 8.566354 4.832337 5.546922 28 C 4.873837 8.821053 10.747666 3.509329 7.912100 29 C 4.223938 7.475688 9.609848 3.509784 6.841102 30 C 5.069638 8.599665 10.652181 2.595178 7.922606 31 C 6.470778 9.730658 11.798817 1.159995 9.244093 32 H 3.327950 4.961059 5.978742 10.940137 2.140765 33 H 2.963759 2.720380 4.198924 9.368226 2.164692 34 H 3.990908 3.305023 3.917092 10.997661 2.197736 35 H 2.808388 5.334570 7.110483 9.347165 2.829942 36 H 4.068587 5.512344 6.830470 11.091631 2.771302 37 H 3.275007 6.411621 7.883649 10.194395 3.500352 38 H 3.769395 1.992605 4.082458 9.652723 1.934929 39 H 5.246960 3.539893 4.826312 11.463885 2.713423 40 H 7.577868 5.922498 5.387748 15.027278 4.725764 41 H 7.554749 5.218161 5.569249 13.929833 4.711396 42 H 6.375089 3.227743 2.152829 12.897062 3.924977 43 H 3.356721 7.350426 8.732440 7.730763 5.807824 44 H 7.161920 2.101101 2.150392 12.001570 4.923954 45 H 4.091010 8.430899 10.131222 5.633759 7.126047 46 H 2.472438 5.646859 7.817754 5.649994 4.744279 47 H 5.836499 9.802075 11.669246 3.492064 8.899980 48 H 4.856356 7.560226 9.748626 3.492508 7.154104 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528205 0.000000 14 C 1.532141 3.910894 3.075521 0.000000 15 C 1.507526 2.900592 3.870921 2.495299 0.000000 16 C 3.166957 3.088394 1.393893 3.837923 4.492075 17 C 3.567081 3.638463 1.394848 3.628319 4.912652 18 C 3.672788 4.411637 5.890167 4.293268 2.217671 19 C 4.447781 4.387819 2.448943 4.860990 5.831819 20 C 4.744650 4.798004 2.438514 4.689438 6.168603 21 C 4.829771 2.528393 3.456397 6.032848 5.414055 22 C 3.915460 4.551106 6.181999 4.770539 2.436317 23 C 5.075508 5.073312 2.792492 5.193665 6.529374 24 C 4.941022 5.523493 7.021088 5.352722 3.585955 25 C 5.612394 3.475154 4.082748 6.531267 6.171756 26 C 6.160053 6.702987 8.326559 6.588485 4.722505 27 C 5.225898 5.710224 7.008919 5.442180 4.126463 28 C 7.353930 7.816635 9.424310 7.674052 5.972487 29 C 6.587283 6.980597 8.277402 6.710059 5.511156 30 C 7.538318 7.938295 9.403761 7.727700 6.302813 31 C 8.919024 9.261929 10.705496 9.041699 7.719918 32 H 1.093368 2.820437 2.635103 2.149376 2.110275 33 H 2.842351 1.091645 3.462449 4.184182 2.624551 34 H 2.746431 1.088995 2.863234 4.224681 3.072418 35 H 2.167554 4.191491 3.541525 1.090542 2.755610 36 H 2.171109 4.245527 2.704375 1.092563 3.447505 37 H 2.163675 4.706015 4.018083 1.092474 2.726289 38 H 3.224476 2.424249 2.713652 3.780723 3.754842 39 H 3.754695 3.880218 2.130412 3.633870 4.938890 40 H 5.160675 5.068000 3.424297 5.641535 6.474512 41 H 5.625717 5.706001 3.422495 5.392215 7.024277 42 H 4.987963 2.864162 3.752791 6.272075 5.569145 43 H 4.950313 5.421717 7.181565 5.813788 3.495954 44 H 6.467524 4.458264 4.880727 7.254566 7.021146 45 H 6.338559 6.920682 8.607352 6.861671 4.845961 46 H 4.582926 5.063055 6.147836 4.727733 3.726461 47 H 8.289249 8.742360 10.415587 8.629915 6.866059 48 H 7.054455 7.380120 8.513202 7.064624 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630576 6.796716 0.000000 19 C 1.383866 2.783045 7.992318 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512278 4.146529 6.839085 4.231700 4.779620 22 C 6.655574 7.280647 1.367525 8.010999 8.550831 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900573 7.769795 1.475712 9.254088 9.142634 25 C 4.684469 4.172279 7.311660 5.295927 4.835140 26 C 9.124136 9.134327 2.510018 10.489410 10.501572 27 C 8.073768 7.529232 2.484028 9.380229 8.907352 28 C 10.313430 10.123089 3.780480 11.671394 11.503198 29 C 9.392557 8.694770 3.763652 10.680797 10.061236 30 C 10.435027 9.928210 4.269689 11.759742 11.305440 31 C 11.782764 11.147588 5.704850 13.092461 12.514353 32 H 2.751611 3.851147 4.310073 3.981722 4.821374 33 H 4.138241 4.472316 3.619766 5.461278 5.724281 34 H 2.923682 4.160075 4.698865 4.202639 5.157654 35 H 4.564341 3.834099 4.110069 5.586219 4.990216 36 H 3.375643 3.006525 5.356519 4.162613 3.855309 37 H 4.557283 4.631806 4.321651 5.525746 5.585545 38 H 3.997464 2.872344 4.913088 5.045458 4.186704 39 H 3.350802 1.082976 6.587386 3.865986 2.145374 40 H 2.151581 3.865431 8.647438 1.082440 3.409956 41 H 3.839260 2.163305 8.902045 3.399868 1.083115 42 H 3.413514 4.633173 7.090618 4.060027 5.146648 43 H 7.572863 8.317715 2.212361 8.918027 9.575062 44 H 5.568942 4.711313 8.037570 6.063938 5.265372 45 H 9.262044 9.535398 2.740325 10.627930 10.875489 46 H 7.296827 6.558438 2.673269 8.561123 7.928199 47 H 11.252784 11.158092 4.654792 12.618404 12.535917 48 H 9.717897 8.765492 4.630823 10.952288 10.099643 21 22 23 24 25 21 C 0.000000 22 C 6.887878 0.000000 23 C 4.793405 8.844297 0.000000 24 C 7.843054 2.537891 9.783424 0.000000 25 C 2.091290 7.716065 5.337619 8.015766 0.000000 26 C 8.968721 3.031557 11.090659 1.400534 9.218998 27 C 7.911979 3.763491 9.721628 1.400282 7.722886 28 C 9.999194 4.411650 12.189209 2.421701 10.038023 29 C 9.059777 4.946480 10.951979 2.422021 8.678151 30 C 10.041157 5.207927 12.127725 2.794162 9.793728 31 C 11.273165 6.619131 13.399422 4.229345 10.874323 32 H 4.832727 4.221100 4.846610 5.693979 5.970466 33 H 3.238947 3.841579 6.110542 4.617519 3.884538 34 H 2.644526 4.519295 5.146414 5.957439 4.136241 35 H 6.343431 4.880630 5.735266 4.918591 6.513558 36 H 6.019878 5.791772 4.337511 6.413342 6.495722 37 H 6.910557 4.657012 5.955658 5.393422 7.551915 38 H 3.704653 5.656241 5.087351 5.588756 3.184477 39 H 4.595822 7.261599 3.369154 7.389785 4.182814 40 H 4.722238 8.516216 2.161390 9.973726 6.026523 41 H 5.584026 9.420634 2.144255 9.811980 5.308918 42 H 1.080325 6.935651 4.875510 8.213702 3.150649 43 H 7.626896 1.079885 9.814549 2.942674 8.520647 44 H 3.135550 8.553142 5.900943 8.605818 1.080411 45 H 9.184375 2.744549 11.344312 2.162202 9.659422 46 H 7.222206 4.025526 8.807357 2.146585 6.913963 47 H 10.899325 5.074797 13.184726 3.404352 11.000558 48 H 9.327172 5.884775 11.093236 3.404991 8.707615 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788814 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803830 6.149354 8.073741 7.527822 8.391051 33 H 5.757622 4.828468 6.832286 6.067070 6.965647 34 H 7.023586 6.362730 8.230869 7.672826 8.517548 35 H 6.212407 4.762294 7.163772 5.942862 7.048825 36 H 7.669824 6.423068 8.738891 7.661749 8.736540 37 H 6.492480 5.654628 7.606921 6.901253 7.786370 38 H 6.948229 5.177923 7.789920 6.254284 7.489540 39 H 8.782823 6.971209 9.663833 8.044081 9.336606 40 H 11.151033 10.207436 12.381750 11.535262 12.558795 41 H 11.193724 9.449259 12.122590 10.524519 11.819422 42 H 9.271036 8.448632 10.383695 9.654042 10.558352 43 H 2.929450 4.299339 4.257880 5.300037 5.282876 44 H 9.812806 8.162398 10.524550 8.998563 10.153386 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280040 3.311359 0.000000 34 H 9.881858 2.593471 1.778241 0.000000 35 H 8.298168 3.058454 4.283885 4.731158 0.000000 36 H 10.024239 2.492570 4.743950 4.530545 1.775879 37 H 9.105262 2.474348 4.898136 4.856639 1.774418 38 H 8.656560 4.034875 2.572725 3.479121 3.481587 39 H 10.487013 4.307088 4.508509 4.617223 3.520240 40 H 13.918226 4.511745 6.141409 4.678046 6.461712 41 H 12.964776 5.797386 6.571418 6.157458 5.546194 42 H 11.838597 4.756457 3.632035 2.540596 6.742327 43 H 6.622789 5.156424 4.671925 5.293535 5.938734 44 H 11.138811 6.907505 4.774811 5.187907 7.120413 45 H 4.583627 6.828194 6.012225 7.076433 6.644677 46 H 4.597344 5.589873 4.283515 5.827782 3.960731 47 H 2.675814 8.947572 7.746824 9.088867 8.163846 48 H 2.675812 8.059999 6.517857 8.175904 6.188167 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980126 4.815740 0.000000 39 H 3.152714 4.691596 2.393513 0.000000 40 H 4.970389 6.179274 6.022937 4.948348 0.000000 41 H 4.520329 6.286952 4.733638 2.493933 4.298068 42 H 6.245936 7.042930 4.522035 5.253955 4.318940 43 H 6.830350 5.623624 6.644724 8.319425 9.355971 44 H 7.183450 8.308051 3.708320 4.557397 6.825458 45 H 7.949724 6.655148 7.500141 9.294536 11.201785 46 H 5.631607 5.100208 4.219387 5.944360 9.440636 47 H 9.706811 8.492872 8.836173 10.724667 13.291499 48 H 7.932174 7.348967 6.309711 8.009349 11.864037 41 42 43 44 45 41 H 0.000000 42 H 6.041779 0.000000 43 H 10.463836 7.606706 0.000000 44 H 5.539498 4.166573 9.360708 0.000000 45 H 11.637237 9.364793 2.295243 10.334958 0.000000 46 H 8.426134 7.828110 4.765986 7.323394 4.294927 47 H 13.175605 11.237224 4.714641 11.497344 2.454824 48 H 10.460087 10.015005 6.315969 8.904820 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833780 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9232057373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8810890305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000561 -0.000003432 -0.000002287 2 9 0.000000377 -0.000002259 -0.000000365 3 9 -0.000000348 0.000001992 0.000000450 4 8 -0.000000265 0.000001586 0.000000602 5 7 0.000000248 -0.000000855 0.000003380 6 7 -0.000000004 -0.000000362 -0.000001640 7 7 -0.000000072 0.000000515 0.000004213 8 7 0.000000250 -0.000000739 0.000005655 9 7 -0.000000309 0.000001925 -0.000000581 10 6 -0.000000044 0.000000194 0.000000177 11 6 0.000000029 -0.000000385 -0.000001782 12 6 0.000000244 -0.000001295 0.000001514 13 6 -0.000000120 0.000000643 0.000000276 14 6 -0.000000268 0.000001172 -0.000003064 15 6 0.000000188 -0.000001295 -0.000001880 16 6 0.000000129 -0.000000553 -0.000000105 17 6 -0.000000395 0.000002383 0.000000604 18 6 0.000000261 -0.000001522 -0.000001769 19 6 0.000000026 -0.000000165 0.000000038 20 6 -0.000000467 0.000002873 0.000000652 21 6 0.000000370 -0.000001775 0.000004069 22 6 0.000000509 -0.000003280 -0.000002167 23 6 -0.000000273 0.000001577 0.000000425 24 6 0.000000103 -0.000000793 -0.000001544 25 6 0.000000045 0.000000758 0.000005587 26 6 0.000000282 -0.000001776 -0.000002020 27 6 -0.000000166 0.000000905 -0.000000832 28 6 0.000000156 -0.000001045 -0.000001855 29 6 -0.000000229 0.000001607 -0.000000547 30 6 -0.000000076 0.000000622 -0.000001048 31 6 -0.000000391 0.000001321 -0.000000729 32 1 0.000000196 -0.000001393 -0.000002165 33 1 0.000000298 -0.000001507 0.000001621 34 1 0.000000473 -0.000002557 0.000001089 35 1 -0.000000439 0.000002168 -0.000002724 36 1 -0.000000371 0.000001743 -0.000003046 37 1 -0.000000213 0.000000700 -0.000004435 38 1 -0.000000289 0.000001804 0.000001907 39 1 -0.000000565 0.000003390 0.000000797 40 1 0.000000200 -0.000001164 -0.000000184 41 1 -0.000000715 0.000004209 0.000000946 42 1 0.000000580 -0.000002856 0.000003732 43 1 0.000000716 -0.000004367 -0.000002321 44 1 -0.000000138 0.000001648 0.000006575 45 1 0.000000478 -0.000003083 -0.000002619 46 1 -0.000000310 0.000001652 -0.000000460 47 1 0.000000264 -0.000001845 -0.000002150 48 1 -0.000000521 0.000002914 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006575 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000041 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.25861835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 0.00000 -0.00000 -0.00000 3.12250 D5 -2.84318 -0.00000 0.00000 0.00000 0.00000 -2.84317 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75742 D7 1.35576 0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00001 -0.00001 -1.02796 D11 1.05841 -0.00000 0.00000 -0.00001 -0.00001 1.05840 D12 3.12153 -0.00000 0.00000 -0.00001 -0.00001 3.12152 D13 1.97337 -0.00000 0.00000 -0.00001 -0.00001 1.97336 D14 -2.22346 -0.00000 0.00000 -0.00001 -0.00001 -2.22347 D15 -0.16034 -0.00000 0.00000 -0.00001 -0.00001 -0.16035 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00000 -0.00000 -0.00000 -0.92120 D31 1.25050 -0.00000 0.00000 -0.00001 -0.00001 1.25049 D32 -2.98704 0.00000 0.00000 -0.00000 -0.00000 -2.98704 D33 -2.99200 -0.00000 0.00000 -0.00000 -0.00000 -2.99201 D34 -0.82031 -0.00000 0.00000 -0.00001 -0.00001 -0.82032 D35 1.22534 -0.00000 0.00000 -0.00001 -0.00001 1.22534 D36 1.17484 -0.00000 0.00000 -0.00001 -0.00001 1.17483 D37 -2.93666 -0.00000 0.00000 -0.00001 -0.00001 -2.93667 D38 -0.89101 -0.00000 0.00000 -0.00001 -0.00001 -0.89101 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23014 D40 -0.85400 -0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20079 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97219 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06358 -0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99929 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16520 0.00000 0.00000 0.00000 0.00000 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11855 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02058 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03103 D63 1.92997 0.00000 0.00000 0.00000 0.00000 1.92997 D64 -1.22230 0.00000 0.00000 0.00000 0.00000 -1.22229 D65 -2.17098 0.00000 0.00000 0.00000 0.00000 -2.17098 D66 0.95994 -0.00000 0.00000 0.00000 0.00000 0.95994 D67 -0.10478 -0.00000 0.00000 0.00000 0.00000 -0.10477 D68 3.02614 -0.00000 0.00000 0.00000 0.00000 3.02615 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92633 0.00000 0.00000 0.00001 0.00001 -2.92632 D90 0.21689 0.00000 0.00000 0.00001 0.00001 0.21690 D91 0.22993 0.00000 0.00000 0.00001 0.00001 0.22994 D92 -2.91004 0.00000 0.00000 0.00001 0.00001 -2.91003 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13066 D102 0.02402 -0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 -0.00000 -0.00000 3.12349 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.547956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763217 -1.701215 2.596213 2 9 0 -3.549701 -0.999990 1.766476 3 9 0 -6.991836 -0.956922 -1.399071 4 8 0 -0.814826 0.236553 -1.265580 5 7 0 -2.119270 2.019139 0.700723 6 7 0 1.555792 -1.052659 0.249859 7 7 0 -1.848969 2.725795 -0.421525 8 7 0 -3.658858 3.572143 0.623497 9 7 0 8.633217 0.990158 -1.670547 10 6 0 -1.514164 -0.222340 -0.134543 11 6 0 -0.878705 -1.580813 0.288859 12 6 0 -1.367263 0.817532 1.004089 13 6 0 -2.998763 -0.433023 -0.467694 14 6 0 -0.818951 -2.561830 -0.886509 15 6 0 0.489519 -1.408342 0.897836 16 6 0 -3.943046 -0.806184 0.487302 17 6 0 -3.470902 -0.247417 -1.767015 18 6 0 2.659052 -0.984229 1.074823 19 6 0 -5.286132 -0.988520 0.208092 20 6 0 -4.810051 -0.419738 -2.100302 21 6 0 -3.203896 2.529746 1.300523 22 6 0 2.417619 -1.300303 2.383231 23 6 0 -5.695377 -0.787387 -1.100712 24 6 0 3.954107 -0.573979 0.498411 25 6 0 -2.799314 3.644609 -0.421943 26 6 0 5.152290 -0.726563 1.207332 27 6 0 3.990557 -0.017057 -0.785839 28 6 0 6.357730 -0.323905 0.655561 29 6 0 5.190597 0.387102 -1.349183 30 6 0 6.379802 0.236047 -0.627289 31 6 0 7.626008 0.652819 -1.204372 32 1 0 -1.530177 -1.997603 1.061726 33 1 0 -0.313122 1.081637 1.107646 34 1 0 -1.735324 0.429378 1.952655 35 1 0 -0.160353 -2.178851 -1.666802 36 1 0 -1.815113 -2.714643 -1.308414 37 1 0 -0.436374 -3.527035 -0.546637 38 1 0 -1.012752 1.183351 -1.366035 39 1 0 -2.758102 0.033476 -2.532425 40 1 0 -5.983035 -1.275057 0.985202 41 1 0 -5.163942 -0.273221 -3.113432 42 1 0 -3.613277 2.120616 2.212730 43 1 0 3.102536 -1.307115 3.218093 44 1 0 -2.866913 4.390587 -1.200554 45 1 0 5.152793 -1.174150 2.194897 46 1 0 3.064280 0.097090 -1.336174 47 1 0 7.280728 -0.446838 1.210481 48 1 0 5.210263 0.819966 -2.342884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447633 0.000000 3 F 8.755404 4.676627 0.000000 4 O 4.599849 4.266374 6.292666 0.000000 5 N 5.073720 3.506722 6.083418 2.957285 0.000000 6 N 2.560113 5.326253 8.705750 3.094908 4.810956 7 N 5.960593 4.643416 6.400553 2.824572 1.353465 8 N 7.159236 4.714098 5.975949 4.773185 2.188177 9 N 9.348028 12.813950 15.748241 9.486698 11.058829 10 C 3.851047 2.891716 5.669526 1.406735 2.467397 11 C 2.834481 3.107239 6.372497 2.392317 3.829920 12 C 3.663043 2.940690 6.368649 2.407098 1.449622 13 C 5.014811 2.369916 4.133590 2.419614 2.855137 14 C 3.920876 4.115176 6.398668 2.823944 5.019503 15 C 1.745042 4.151697 7.839020 3.014526 4.311873 16 C 5.234262 1.352246 3.588348 3.734388 3.369593 17 C 6.251324 3.613604 3.610506 2.745979 3.613020 18 C 2.534341 6.247179 9.962958 4.362983 5.656193 19 C 6.542605 2.333214 2.343800 4.864678 4.395192 20 C 7.400051 4.108181 2.353821 4.133921 4.586302 21 C 5.942880 3.577112 5.813188 4.189424 1.340483 22 C 1.715557 6.006620 10.146997 5.111208 5.867953 23 C 7.497717 3.587463 1.341106 4.989530 4.889816 24 C 3.981610 7.622114 11.115788 5.148918 6.606897 25 C 7.097797 5.188888 6.301278 4.032959 2.089257 26 C 4.705625 8.724223 12.422810 6.530648 7.789166 27 C 4.968943 8.020970 11.039581 4.835925 6.609534 28 C 6.079612 9.992418 13.521580 7.446506 8.794965 29 C 6.287203 9.382120 12.256450 6.007892 7.765295 30 C 6.759437 10.288486 13.446915 7.222887 8.785058 31 C 8.190471 11.681361 14.707499 8.451314 10.023305 32 H 2.775274 2.360166 6.080153 3.304472 4.075729 33 H 3.334457 3.904186 7.419203 2.568673 2.075250 34 H 3.346087 2.317266 6.386455 3.352840 2.059632 35 H 4.387986 4.966367 6.945067 2.534461 5.202466 36 H 4.787581 3.924766 5.467748 3.116403 5.151489 37 H 3.827551 4.629175 7.092686 3.850286 5.928583 38 H 5.212887 4.584290 6.350693 0.972467 2.488858 39 H 6.458465 4.491685 4.493315 2.328617 3.847624 40 H 6.949020 2.570441 2.608380 5.836212 5.085404 41 H 8.352869 5.191095 2.597629 4.752813 5.391913 42 H 5.822984 3.152993 5.825033 4.845582 2.128032 43 H 2.452440 6.815701 11.105727 6.150769 6.683440 44 H 8.043838 6.190944 6.756497 4.633712 3.130111 45 H 4.439283 8.714774 12.667115 7.041127 8.081618 46 H 4.898209 7.387474 10.111397 3.882254 5.891723 47 H 6.780241 10.858789 14.518127 8.493286 9.731436 48 H 7.108252 9.845611 12.366864 6.148386 8.026432 6 7 8 9 10 6 N 0.000000 7 N 5.130289 0.000000 8 N 6.980041 2.254789 0.000000 9 N 7.612556 10.698070 12.768100 0.000000 10 C 3.203408 2.980931 4.424074 10.334351 0.000000 11 C 2.491434 4.471345 5.864657 10.046184 1.558374 12 C 3.551158 2.430202 3.603352 10.353409 1.548998 13 C 4.652182 3.361888 4.203306 11.780291 1.536037 14 C 3.034523 5.407044 6.926097 10.127922 2.553819 15 C 1.297429 4.929536 6.487644 8.869566 2.546989 16 C 5.509478 4.205473 4.389654 12.885866 2.574302 17 C 5.475751 3.644310 4.509868 12.167604 2.548415 18 C 1.379286 6.027071 7.802577 6.864832 4.411210 19 C 6.842352 5.099671 4.860066 14.184242 3.864217 20 C 6.815263 4.634725 4.967841 13.523829 3.842662 21 C 6.049145 2.199935 1.323611 12.301010 3.533919 22 C 2.314163 6.502298 7.985046 7.766144 4.791670 23 C 7.380641 5.253437 5.111342 14.449670 4.328429 24 C 2.458217 6.738730 8.669672 5.389338 5.516001 25 C 6.440698 1.321883 1.355364 11.802876 4.085033 26 C 3.736027 7.974307 9.821205 4.831787 6.818833 27 C 2.841341 6.461889 8.566337 4.832337 5.546916 28 C 4.873836 8.821037 10.747662 3.509328 7.912098 29 C 4.223938 7.475662 9.609828 3.509784 6.841096 30 C 5.069638 8.599643 10.652169 2.595178 7.922602 31 C 6.470777 9.730635 11.798803 1.159995 9.244089 32 H 3.327950 4.961063 5.978746 10.940137 2.140765 33 H 2.963758 2.720376 4.198924 9.368229 2.164692 34 H 3.990914 3.305023 3.917093 10.997668 2.197736 35 H 2.808389 5.334575 7.110482 9.347165 2.829941 36 H 4.068588 5.512357 6.830473 11.091631 2.771303 37 H 3.275007 6.411627 7.883651 10.194395 3.500353 38 H 3.769386 1.992609 4.082455 9.652708 1.934930 39 H 5.246949 3.539915 4.826320 11.463866 2.713423 40 H 7.577869 5.922516 5.387762 15.027276 4.725764 41 H 7.554739 5.218190 5.569267 13.929811 4.711396 42 H 6.375093 3.227743 2.152829 12.897069 3.924972 43 H 3.356721 7.350414 8.732442 7.730763 5.807824 44 H 7.161909 2.101102 2.150393 12.001533 4.923961 45 H 4.091008 8.430890 10.131229 5.633759 7.126047 46 H 2.472439 5.646829 7.817729 5.649994 4.744270 47 H 5.836498 9.802061 11.669246 3.492063 8.899978 48 H 4.856356 7.560195 9.748600 3.492509 7.154096 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910894 3.075517 0.000000 15 C 1.507526 2.900593 3.870921 2.495299 0.000000 16 C 3.166958 3.088395 1.393893 3.837919 4.492079 17 C 3.567079 3.638465 1.394848 3.628312 4.912648 18 C 3.672788 4.411638 5.890166 4.293268 2.217671 19 C 4.447781 4.387821 2.448943 4.860984 5.831822 20 C 4.744647 4.798007 2.438515 4.689428 6.168599 21 C 4.829770 2.528393 3.456396 6.032845 5.414057 22 C 3.915460 4.551108 6.182001 4.770538 2.436317 23 C 5.075506 5.073315 2.792492 5.193656 6.529373 24 C 4.941022 5.523494 7.021085 5.352723 3.585955 25 C 5.612398 3.475155 4.082763 6.531274 6.171754 26 C 6.160052 6.702993 8.326557 6.588482 4.722504 27 C 5.225898 5.710220 7.008911 5.442184 4.126463 28 C 7.353929 7.816640 9.424307 7.674049 5.972486 29 C 6.587283 6.980593 8.277394 6.710062 5.511156 30 C 7.538317 7.938295 9.403755 7.727701 6.302813 31 C 8.919023 9.261930 10.705489 9.041699 7.719917 32 H 1.093368 2.820434 2.635105 2.149376 2.110275 33 H 2.842347 1.091645 3.462450 4.184181 2.624548 34 H 2.746431 1.088995 2.863233 4.224680 3.072423 35 H 2.167554 4.191492 3.541518 1.090542 2.755610 36 H 2.171109 4.245527 2.704372 1.092563 3.447505 37 H 2.163675 4.706014 4.018081 1.092474 2.726287 38 H 3.224476 2.424250 2.713655 3.780725 3.754836 39 H 3.754692 3.880220 2.130412 3.633863 4.938883 40 H 5.160675 5.068001 3.424296 5.641529 6.474516 41 H 5.625713 5.706005 3.422495 5.392205 7.024272 42 H 4.987960 2.864162 3.752782 6.272068 5.569150 43 H 4.950313 5.421719 7.181567 5.813787 3.495954 44 H 6.467530 4.458264 4.880746 7.254576 7.021143 45 H 6.338558 6.920690 8.607353 6.861665 4.845961 46 H 4.582926 5.063046 6.147826 4.727741 3.726461 47 H 8.289248 8.742367 10.415584 8.629911 6.866058 48 H 7.054455 7.380113 8.513191 7.064629 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630579 6.796710 0.000000 19 C 1.383866 2.783045 7.992320 0.000000 20 C 2.756217 1.390718 8.135574 2.424634 0.000000 21 C 3.512278 4.146531 6.839088 4.231703 4.779624 22 C 6.655581 7.280644 1.367525 8.011006 8.550829 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900574 7.769785 1.475712 9.254088 9.142624 25 C 4.684485 4.172303 7.311649 5.295951 4.835170 26 C 9.124140 9.134318 2.510018 10.489412 10.501564 27 C 8.073764 7.529219 2.484027 9.380223 8.907338 28 C 10.313433 10.123079 3.780480 11.671395 11.503187 29 C 9.392553 8.694755 3.763652 10.680791 10.061219 30 C 10.435026 9.928196 4.269689 11.759738 11.305425 31 C 11.782761 11.147573 5.704849 13.092456 12.514337 32 H 2.751615 3.851148 4.310073 3.981726 4.821375 33 H 4.138242 4.472319 3.619765 5.461280 5.724285 34 H 2.923681 4.160075 4.698873 4.202639 5.157655 35 H 4.564335 3.834087 4.110070 5.586209 4.990201 36 H 3.375636 3.006519 5.356519 4.162603 3.855299 37 H 4.557281 4.631801 4.321650 5.525742 5.585537 38 H 3.997465 2.872348 4.913077 5.045461 4.186708 39 H 3.350802 1.082976 6.587375 3.865986 2.145374 40 H 2.151581 3.865431 8.647443 1.082440 3.409956 41 H 3.839260 2.163305 8.902036 3.399868 1.083115 42 H 3.413503 4.633165 7.090628 4.060018 5.146641 43 H 7.572872 8.317713 2.212360 8.918036 9.575061 44 H 5.568962 4.711343 8.037554 6.063967 5.265411 45 H 9.262050 9.535392 2.740325 10.627935 10.875483 46 H 7.296820 6.558423 2.673269 8.561115 7.928183 47 H 11.252788 11.158082 4.654792 12.618406 12.535907 48 H 9.717890 8.765475 4.630823 10.952278 10.099624 21 22 23 24 25 21 C 0.000000 22 C 6.887885 0.000000 23 C 4.793410 8.844300 0.000000 24 C 7.843054 2.537891 9.783418 0.000000 25 C 2.091291 7.716057 5.337649 8.015749 0.000000 26 C 8.968728 3.031558 11.090656 1.400534 9.218985 27 C 7.911970 3.763490 9.721618 1.400282 7.722859 28 C 9.999199 4.411651 12.189204 2.421701 10.038006 29 C 9.059767 4.946480 10.951967 2.422021 8.678122 30 C 10.041155 5.207927 12.127716 2.794161 9.793704 31 C 11.273162 6.619131 13.399411 4.229344 10.874297 32 H 4.832727 4.221100 4.846613 5.693979 5.970472 33 H 3.238949 3.841575 6.110545 4.617519 3.884535 34 H 2.644527 4.519306 5.146415 5.957447 4.136242 35 H 6.343427 4.880630 5.735253 4.918592 6.513561 36 H 6.019875 5.791772 4.337500 6.413342 6.495735 37 H 6.910556 4.657010 5.955651 5.393422 7.551921 38 H 3.704649 5.656233 5.087355 5.588743 3.184479 39 H 4.595823 7.261592 3.369154 7.389771 4.182835 40 H 4.722242 8.516226 2.161390 9.973729 6.026545 41 H 5.584031 9.420630 2.144255 9.811967 5.308951 42 H 1.080325 6.935666 4.875502 8.213710 3.150650 43 H 7.626904 1.079885 9.814554 2.942674 8.520638 44 H 3.135550 8.553129 5.900982 8.605795 1.080411 45 H 9.184389 2.744552 11.344312 2.162202 9.659415 46 H 7.222189 4.025524 8.807345 2.146585 6.913931 47 H 10.899335 5.074798 13.184722 3.404352 11.000545 48 H 9.327156 5.884774 11.093221 3.404991 8.707580 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454139 1.435183 32 H 6.803831 6.149354 8.073741 7.527822 8.391051 33 H 5.757626 4.828464 6.832291 6.067068 6.965649 34 H 7.023599 6.362732 8.230881 7.672829 8.517556 35 H 6.212404 4.762300 7.163770 5.942866 7.048826 36 H 7.669821 6.423072 8.738889 7.661753 8.736540 37 H 6.492475 5.654634 7.606916 6.901258 7.786370 38 H 6.948218 5.177905 7.789908 6.254265 7.489525 39 H 8.782810 6.971191 9.663817 8.044062 9.336587 40 H 11.151039 10.207433 12.381754 11.535258 12.558794 41 H 11.193711 9.449241 12.122574 10.524499 11.819403 42 H 9.271053 8.448630 10.383710 9.654040 10.558359 43 H 2.929453 4.299337 4.257881 5.300036 5.282876 44 H 9.812785 8.162364 10.524525 8.998524 10.153352 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280042 3.311352 0.000000 34 H 9.881866 2.593468 1.778240 0.000000 35 H 8.298169 3.058454 4.283888 4.731159 0.000000 36 H 10.024239 2.492570 4.743951 4.530542 1.775879 37 H 9.105262 2.474349 4.898133 4.856639 1.774418 38 H 8.656544 4.034875 2.572727 3.479121 3.481587 39 H 10.486994 4.307088 4.508513 4.617224 3.520227 40 H 13.918225 4.511749 6.141410 4.678046 6.461703 41 H 12.964755 5.797387 6.571423 6.157459 5.546177 42 H 11.838604 4.756452 3.632039 2.540597 6.742320 43 H 6.622789 5.156425 4.671921 5.293546 5.938734 44 H 11.138775 6.907513 4.774807 5.187908 7.120419 45 H 4.583627 6.828194 6.012231 7.076450 6.644672 46 H 4.597343 5.589874 4.283507 5.827779 3.960742 47 H 2.675814 8.947572 7.746830 9.088882 8.163842 48 H 2.675812 8.059999 6.517854 8.175903 6.188174 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980133 4.815741 0.000000 39 H 3.152712 4.691590 2.393517 0.000000 40 H 4.970378 6.179271 6.022939 4.948348 0.000000 41 H 4.520320 6.286943 4.733643 2.493933 4.298068 42 H 6.245925 7.042924 4.522030 5.253948 4.318932 43 H 6.830349 5.623622 6.644715 8.319418 9.355984 44 H 7.183468 8.308060 3.708323 4.557426 6.825486 45 H 7.949718 6.655138 7.500132 9.294525 11.201795 46 H 5.631615 5.100219 4.219365 5.944341 9.440629 47 H 9.706807 8.492865 8.836162 10.724652 13.291505 48 H 7.932180 7.348975 6.309690 8.009327 11.864029 41 42 43 44 45 41 H 0.000000 42 H 6.041772 0.000000 43 H 10.463833 7.606724 0.000000 44 H 5.539543 4.166574 9.360693 0.000000 45 H 11.637227 9.364817 2.295248 10.334944 0.000000 46 H 8.426115 7.828099 4.765983 7.323356 4.294927 47 H 13.175591 11.237245 4.714644 11.497321 2.454825 48 H 10.460064 10.014997 6.315967 8.904775 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627171 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9228949287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8807782402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 24. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2411 777. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 24. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 815 242. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 -0.000003573 -0.000002391 2 9 0.000000399 -0.000002271 -0.000000435 3 9 -0.000000345 0.000002047 0.000000501 4 8 -0.000000280 0.000001869 0.000000612 5 7 0.000000118 -0.000000991 0.000002988 6 7 0.000000132 -0.000000453 -0.000001574 7 7 0.000000121 0.000000569 0.000003884 8 7 0.000000258 -0.000000788 0.000005706 9 7 -0.000000457 0.000001929 -0.000000507 10 6 -0.000000044 0.000000180 0.000000267 11 6 0.000000048 -0.000000395 -0.000001773 12 6 0.000000306 -0.000001374 0.000001480 13 6 -0.000000066 0.000000736 0.000000112 14 6 -0.000000270 0.000001111 -0.000003112 15 6 0.000000184 -0.000001146 -0.000001711 16 6 0.000000047 -0.000000639 0.000000191 17 6 -0.000000418 0.000002428 0.000000560 18 6 0.000000128 -0.000001559 -0.000001888 19 6 0.000000008 -0.000000159 -0.000000008 20 6 -0.000000560 0.000002878 0.000000723 21 6 0.000000483 -0.000001383 0.000004510 22 6 0.000000576 -0.000003156 -0.000002117 23 6 -0.000000203 0.000001585 0.000000308 24 6 0.000000140 -0.000000827 -0.000001552 25 6 -0.000000075 0.000000283 0.000005640 26 6 0.000000254 -0.000001722 -0.000002048 27 6 -0.000000210 0.000000864 -0.000000849 28 6 0.000000077 -0.000001126 -0.000001586 29 6 -0.000000414 0.000001550 -0.000000586 30 6 -0.000000221 0.000000624 -0.000001056 31 6 0.000000083 0.000001406 -0.000000917 32 1 0.000000199 -0.000001403 -0.000002164 33 1 0.000000284 -0.000001444 0.000001596 34 1 0.000000461 -0.000002570 0.000001096 35 1 -0.000000431 0.000002181 -0.000002702 36 1 -0.000000368 0.000001741 -0.000003045 37 1 -0.000000221 0.000000706 -0.000004436 38 1 -0.000000250 0.000001773 0.000001937 39 1 -0.000000596 0.000003383 0.000000803 40 1 0.000000205 -0.000001173 -0.000000187 41 1 -0.000000720 0.000004243 0.000000963 42 1 0.000000564 -0.000002807 0.000003795 43 1 0.000000720 -0.000004364 -0.000002321 44 1 -0.000000185 0.000001567 0.000006538 45 1 0.000000478 -0.000003046 -0.000002602 46 1 -0.000000271 0.000001609 -0.000000462 47 1 0.000000306 -0.000001797 -0.000002136 48 1 -0.000000492 0.000002902 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006538 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000587 RMS 0.000000116 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -4.37D-11 DEPred=-6.55D-12 R= 6.67D+00 Trust test= 6.67D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.91850119D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64663 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92498 A13 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96071 -0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84317 0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75742 0.00000 0.00000 -0.00001 -0.00001 -0.75743 D7 1.35576 -0.00000 0.00000 -0.00002 -0.00002 1.35575 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00001 -0.00001 0.00982 D10 -1.02796 0.00000 0.00000 0.00003 0.00003 -1.02793 D11 1.05840 0.00000 0.00000 0.00003 0.00003 1.05843 D12 3.12152 0.00000 0.00000 0.00003 0.00003 3.12155 D13 1.97336 0.00000 0.00000 0.00004 0.00004 1.97340 D14 -2.22347 0.00000 0.00000 0.00004 0.00004 -2.22343 D15 -0.16035 0.00000 0.00000 0.00004 0.00004 -0.16031 D16 -0.01600 0.00000 0.00000 0.00001 0.00001 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12642 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00001 0.00001 3.13553 D26 0.01436 -0.00000 0.00000 -0.00001 -0.00001 0.01436 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92120 -0.00000 0.00000 0.00001 0.00001 -0.92119 D31 1.25049 0.00000 0.00000 0.00001 0.00001 1.25050 D32 -2.98704 -0.00000 0.00000 0.00001 0.00001 -2.98703 D33 -2.99201 0.00000 0.00000 0.00001 0.00001 -2.99200 D34 -0.82032 0.00000 0.00000 0.00001 0.00001 -0.82030 D35 1.22534 0.00000 0.00000 0.00001 0.00001 1.22535 D36 1.17483 0.00000 0.00000 0.00001 0.00001 1.17484 D37 -2.93667 0.00000 0.00000 0.00002 0.00002 -2.93665 D38 -0.89101 0.00000 0.00000 0.00001 0.00001 -0.89100 D39 1.23014 0.00000 0.00000 0.00001 0.00001 1.23015 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 -0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 0.00000 0.00000 0.00001 0.00001 -2.99823 D43 1.20079 0.00000 0.00000 0.00001 0.00001 1.20080 D44 -0.90640 0.00000 0.00000 0.00001 0.00001 -0.90640 D45 -0.88804 0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97219 0.00000 0.00000 0.00001 0.00001 -2.97217 D47 1.20380 0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07156 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06358 0.00000 0.00000 -0.00001 -0.00001 0.06357 D50 1.14876 -0.00000 0.00000 -0.00001 -0.00001 1.14875 D51 -1.99929 -0.00000 0.00000 -0.00001 -0.00001 -1.99930 D52 -0.96994 -0.00000 0.00000 -0.00001 -0.00001 -0.96995 D53 2.16520 -0.00000 0.00000 -0.00002 -0.00002 2.16519 D54 1.11855 0.00000 0.00000 0.00001 0.00001 1.11856 D55 -0.98382 0.00000 0.00000 0.00001 0.00001 -0.98382 D56 -3.07151 0.00000 0.00000 0.00001 0.00001 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02058 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00001 0.00001 -3.12414 D61 1.05666 0.00000 0.00000 0.00001 0.00001 1.05666 D62 -1.03103 0.00000 0.00000 0.00001 0.00001 -1.03102 D63 1.92997 -0.00000 0.00000 -0.00001 -0.00001 1.92996 D64 -1.22229 -0.00000 0.00000 -0.00001 -0.00001 -1.22231 D65 -2.17098 -0.00000 0.00000 -0.00001 -0.00001 -2.17099 D66 0.95994 0.00000 0.00000 -0.00001 -0.00001 0.95993 D67 -0.10477 -0.00000 0.00000 -0.00001 -0.00001 -0.10478 D68 3.02615 0.00000 0.00000 -0.00001 -0.00001 3.02613 D69 -0.00454 -0.00000 0.00000 -0.00001 -0.00001 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00001 -0.00001 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00001 0.00001 -3.13277 D74 0.01624 0.00000 0.00000 0.00001 0.00001 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 -0.00000 0.00000 0.00001 0.00001 3.13046 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 -0.00000 0.00000 -0.00005 -0.00005 -2.92637 D90 0.21690 -0.00000 0.00000 -0.00005 -0.00005 0.21685 D91 0.22994 -0.00000 0.00000 -0.00005 -0.00005 0.22989 D92 -2.91003 -0.00000 0.00000 -0.00005 -0.00005 -2.91008 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.100778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701216 2.596195 2 9 0 -3.549674 -1.000015 1.766472 3 9 0 -6.991851 -0.956887 -1.399028 4 8 0 -0.814834 0.236565 -1.265599 5 7 0 -2.119283 2.019129 0.700717 6 7 0 1.555802 -1.052659 0.249847 7 7 0 -1.849029 2.725769 -0.421553 8 7 0 -3.658883 3.572123 0.623525 9 7 0 8.633244 0.990138 -1.670518 10 6 0 -1.514162 -0.222336 -0.134558 11 6 0 -0.878696 -1.580811 0.288832 12 6 0 -1.367256 0.817533 1.004074 13 6 0 -2.998764 -0.433019 -0.467697 14 6 0 -0.818935 -2.561816 -0.886545 15 6 0 0.489524 -1.408340 0.897817 16 6 0 -3.943036 -0.806191 0.487306 17 6 0 -3.470920 -0.247390 -1.767009 18 6 0 2.659056 -0.984229 1.074818 19 6 0 -5.286126 -0.988519 0.208111 20 6 0 -4.810075 -0.419701 -2.100281 21 6 0 -3.203886 2.529743 1.300554 22 6 0 2.417614 -1.300302 2.383225 23 6 0 -5.695387 -0.787363 -1.100685 24 6 0 3.954117 -0.573984 0.498413 25 6 0 -2.799382 3.644575 -0.421950 26 6 0 5.152288 -0.726517 1.207366 27 6 0 3.990583 -0.017117 -0.785861 28 6 0 6.357732 -0.323865 0.655602 29 6 0 5.190629 0.387035 -1.349198 30 6 0 6.379822 0.236032 -0.627273 31 6 0 7.626033 0.652800 -1.204348 32 1 0 -1.530169 -1.997611 1.061693 33 1 0 -0.313117 1.081650 1.107618 34 1 0 -1.735302 0.429374 1.952644 35 1 0 -0.160332 -2.178830 -1.666831 36 1 0 -1.815095 -2.714624 -1.308459 37 1 0 -0.436362 -3.527025 -0.546681 38 1 0 -1.012773 1.183360 -1.366051 39 1 0 -2.758129 0.033514 -2.532424 40 1 0 -5.983019 -1.275066 0.985225 41 1 0 -5.163979 -0.273164 -3.113403 42 1 0 -3.613230 2.120626 2.212784 43 1 0 3.102526 -1.307119 3.218091 44 1 0 -2.867019 4.390536 -1.200573 45 1 0 5.152778 -1.174058 2.194951 46 1 0 3.064316 0.096990 -1.336219 47 1 0 7.280721 -0.446757 1.210547 48 1 0 5.210308 0.819855 -2.342917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447595 0.000000 3 F 8.755388 4.676627 0.000000 4 O 4.599856 4.266373 6.292668 0.000000 5 N 5.073714 3.506720 6.083381 2.957283 0.000000 6 N 2.560112 5.326237 8.705764 3.094929 4.810967 7 N 5.960604 4.643395 6.400471 2.824554 1.353465 8 N 7.159221 4.714096 5.975895 4.773191 2.188177 9 N 9.348030 12.813942 15.748277 9.486729 11.058862 10 C 3.851042 2.891714 5.669526 1.406735 2.467392 11 C 2.834481 3.107228 6.372505 2.392319 3.829918 12 C 3.663037 2.940694 6.368637 2.407095 1.449622 13 C 5.014800 2.369916 4.133589 2.419616 2.855120 14 C 3.920880 4.115174 6.398697 2.823940 5.019499 15 C 1.745041 4.151676 7.839023 3.014537 4.311875 16 C 5.234237 1.352245 3.588348 3.734389 3.369578 17 C 6.251322 3.613604 3.610506 2.745982 3.612991 18 C 2.534341 6.247156 9.962965 4.363004 5.656203 19 C 6.542580 2.333214 2.343800 4.864679 4.395168 20 C 7.400046 4.108181 2.353821 4.133924 4.586267 21 C 5.942858 3.577128 5.813176 4.189436 1.340483 22 C 1.715558 6.006587 10.146990 5.111223 5.867954 23 C 7.497702 3.587464 1.341107 4.989531 4.889782 24 C 3.981610 7.622096 11.115805 5.148943 6.606916 25 C 7.097799 5.188867 6.301184 4.032952 2.089256 26 C 4.705623 8.724193 12.422821 6.530668 7.789159 27 C 4.968946 8.020971 11.039611 4.835963 6.609590 28 C 6.079610 9.992392 13.521597 7.446529 8.794966 29 C 6.287205 9.382122 12.256486 6.007930 7.765352 30 C 6.759438 10.288475 13.446944 7.222918 8.785088 31 C 8.190473 11.681352 14.707533 8.451345 10.023338 32 H 2.775272 2.360151 6.080151 3.304472 4.075728 33 H 3.334470 3.904193 7.419191 2.568666 2.075251 34 H 3.346063 2.317274 6.386450 3.352838 2.059632 35 H 4.387987 4.966368 6.945108 2.534461 5.202464 36 H 4.787586 3.924774 5.467783 3.116388 5.151479 37 H 3.827561 4.629165 7.092711 3.850285 5.928579 38 H 5.212897 4.584288 6.350679 0.972467 2.488856 39 H 6.458472 4.491685 4.493315 2.328620 3.847596 40 H 6.948989 2.570441 2.608380 5.836213 5.085384 41 H 8.352869 5.191096 2.597628 4.752817 5.391873 42 H 5.822948 3.153036 5.825062 4.845601 2.128033 43 H 2.452440 6.815664 11.105715 6.150784 6.683441 44 H 8.043846 6.190914 6.756371 4.633699 3.130109 45 H 4.439278 8.714732 12.667118 7.041141 8.081587 46 H 4.898215 7.387488 10.111435 3.882303 5.891810 47 H 6.780238 10.858757 14.518141 8.493305 9.731422 48 H 7.108256 9.845624 12.366909 6.148429 8.026510 6 7 8 9 10 6 N 0.000000 7 N 5.130318 0.000000 8 N 6.980055 2.254790 0.000000 9 N 7.612557 10.698148 12.768151 0.000000 10 C 3.203417 2.980910 4.424075 10.334366 0.000000 11 C 2.491434 4.471333 5.864655 10.046186 1.558374 12 C 3.551160 2.430202 3.603351 10.353417 1.548997 13 C 4.652192 3.361839 4.203294 11.780313 1.536038 14 C 3.034521 5.407020 6.926097 10.127917 2.553819 15 C 1.297429 4.929546 6.487644 8.869567 2.546991 16 C 5.509478 4.205429 4.389639 12.885877 2.574301 17 C 5.475773 3.644236 4.509840 12.167645 2.548416 18 C 1.379286 6.027109 7.802587 6.864833 4.411215 19 C 6.842355 5.099613 4.860035 14.184259 3.864216 20 C 6.815285 4.634641 4.967798 13.523874 3.842663 21 C 6.049149 2.199936 1.323611 12.301029 3.533929 22 C 2.314163 6.502328 7.985041 7.766145 4.791670 23 C 7.380654 5.253360 5.111297 14.449702 4.328429 24 C 2.458217 6.738783 8.669695 5.389339 5.516011 25 C 6.440725 1.321883 1.355363 11.802962 4.085019 26 C 3.736031 7.974339 9.821197 4.831788 6.818835 27 C 2.841338 6.461982 8.566408 4.832337 5.546939 28 C 4.873840 8.821080 10.747666 3.509330 7.912103 29 C 4.223936 7.475760 9.609906 3.509783 6.841119 30 C 5.069639 8.599715 10.652211 2.595178 7.922617 31 C 6.470779 9.730712 11.798851 1.159995 9.244105 32 H 3.327948 4.961049 5.978741 10.940137 2.140765 33 H 2.963765 2.720389 4.198922 9.368234 2.164692 34 H 3.990902 3.305023 3.917089 10.997659 2.197736 35 H 2.808385 5.334557 7.110488 9.347158 2.829944 36 H 4.068586 5.512316 6.830468 11.091625 2.771299 37 H 3.275005 6.411608 7.883649 10.194387 3.500352 38 H 3.769414 1.992592 4.082462 9.652756 1.934929 39 H 5.246980 3.539842 4.826295 11.463918 2.713425 40 H 7.577867 5.922464 5.387733 15.027285 4.725763 41 H 7.554768 5.218099 5.569217 13.929868 4.711397 42 H 6.375088 3.227744 2.152828 12.897060 3.924993 43 H 3.356721 7.350448 8.732435 7.730766 5.807824 44 H 7.161943 2.101101 2.150392 12.001650 4.923941 45 H 4.091016 8.430898 10.131189 5.633759 7.126043 46 H 2.472431 5.646951 7.817836 5.649994 4.744304 47 H 5.836502 9.802091 11.669230 3.492066 8.899980 48 H 4.856352 7.560316 9.748708 3.492507 7.154126 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526747 2.528202 0.000000 14 C 1.532141 3.910894 3.075527 0.000000 15 C 1.507527 2.900592 3.870922 2.495300 0.000000 16 C 3.166955 3.088392 1.393893 3.837928 4.492070 17 C 3.567088 3.638456 1.394848 3.628334 4.912659 18 C 3.672788 4.411637 5.890171 4.293268 2.217671 19 C 4.447781 4.387815 2.448943 4.861000 5.831816 20 C 4.744657 4.797996 2.438514 4.689456 6.168610 21 C 4.829776 2.528393 3.456407 6.032857 5.414053 22 C 3.915460 4.551101 6.181997 4.770542 2.436317 23 C 5.075512 5.073304 2.792491 5.193681 6.529376 24 C 4.941023 5.523497 7.021096 5.352720 3.585955 25 C 5.612388 3.475154 4.082722 6.531256 6.171761 26 C 6.160056 6.702975 8.326561 6.588497 4.722507 27 C 5.225896 5.710250 7.008936 5.442160 4.126462 28 C 7.353933 7.816627 9.424316 7.674060 5.972488 29 C 6.587281 6.980621 8.277421 6.710040 5.511156 30 C 7.538319 7.938303 9.403774 7.727696 6.302814 31 C 8.919026 9.261939 10.705511 9.041694 7.719919 32 H 1.093368 2.820442 2.635101 2.149375 2.110274 33 H 2.842356 1.091645 3.462447 4.184182 2.624557 34 H 2.746432 1.088995 2.863235 4.224683 3.072410 35 H 2.167554 4.191490 3.541535 1.090542 2.755610 36 H 2.171109 4.245527 2.704380 1.092563 3.447506 37 H 2.163676 4.706016 4.018086 1.092474 2.726292 38 H 3.224478 2.424249 2.713647 3.780720 3.754851 39 H 3.754703 3.880210 2.130412 3.633886 4.938902 40 H 5.160674 5.067997 3.424296 5.641544 6.474505 41 H 5.625726 5.705992 3.422494 5.392238 7.024287 42 H 4.987975 2.864163 3.752819 6.272096 5.569141 43 H 4.950313 5.421712 7.181561 5.813791 3.495954 44 H 6.467514 4.458263 4.880691 7.254547 7.021153 45 H 6.338566 6.920655 8.607350 6.861695 4.845966 46 H 4.582920 5.063100 6.147860 4.727695 3.726458 47 H 8.289253 8.742343 10.415589 8.629931 6.866061 48 H 7.054451 7.380156 8.513226 7.064595 6.144348 16 17 18 19 20 16 C 0.000000 17 C 2.370040 0.000000 18 C 6.630572 6.796728 0.000000 19 C 1.383866 2.783045 7.992315 0.000000 20 C 2.756218 1.390718 8.135592 2.424634 0.000000 21 C 3.512289 4.146531 6.839082 4.231705 4.779617 22 C 6.655563 7.280652 1.367525 8.010988 8.550834 23 C 2.364911 2.384075 8.635293 1.385967 1.384971 24 C 7.900573 7.769811 1.475712 9.254090 9.142651 25 C 4.684443 4.172234 7.311681 5.295888 4.835081 26 C 9.124130 9.134341 2.510018 10.489406 10.501587 27 C 8.073779 7.529257 2.484028 9.380241 8.907376 28 C 10.313427 10.123107 3.780480 11.671394 11.503216 29 C 9.392570 8.694797 3.763653 10.680812 10.061264 30 C 10.435033 9.928233 4.269690 11.759750 11.305464 31 C 11.782771 11.147613 5.704851 13.092471 12.514380 32 H 2.751605 3.851149 4.310071 3.981718 4.821376 33 H 4.138241 4.472308 3.619772 5.461275 5.724272 34 H 2.923684 4.160072 4.698854 4.202638 5.157650 35 H 4.564350 3.834121 4.110067 5.586233 4.990242 36 H 3.375651 3.006538 5.356519 4.162628 3.855328 37 H 4.557283 4.631819 4.321652 5.525752 5.585562 38 H 3.997460 2.872333 4.913106 5.045452 4.186693 39 H 3.350802 1.082976 6.587404 3.865986 2.145374 40 H 2.151581 3.865431 8.647432 1.082440 3.409956 41 H 3.839261 2.163306 8.902061 3.399868 1.083115 42 H 3.413547 4.633195 7.090604 4.060059 5.146671 43 H 7.572850 8.317718 2.212361 8.918013 9.575063 44 H 5.568907 4.711253 8.037600 6.063885 5.265293 45 H 9.262030 9.535408 2.740326 10.627919 10.875500 46 H 7.296846 6.558467 2.673270 8.561143 7.928228 47 H 11.252776 11.158107 4.654792 12.618400 12.535934 48 H 9.717916 8.765524 4.630823 10.952310 10.099675 21 22 23 24 25 21 C 0.000000 22 C 6.887865 0.000000 23 C 4.793404 8.844293 0.000000 24 C 7.843057 2.537892 9.783433 0.000000 25 C 2.091290 7.716078 5.337564 8.015800 0.000000 26 C 8.968698 3.031554 11.090665 1.400534 9.219011 27 C 7.912017 3.763496 9.721647 1.400282 7.722956 28 C 9.999178 4.411648 12.189219 2.421701 10.038046 29 C 9.059816 4.946483 10.952001 2.422021 8.678227 30 C 10.041169 5.207928 12.127742 2.794162 9.793779 31 C 11.273180 6.619132 13.399442 4.229345 10.874380 32 H 4.832734 4.221098 4.846610 5.693978 5.970457 33 H 3.238941 3.841583 6.110535 4.617525 3.884543 34 H 2.644524 4.519280 5.146411 5.957432 4.136239 35 H 6.343441 4.880632 5.735289 4.918587 6.513551 36 H 6.019890 5.791775 4.337531 6.413340 6.495700 37 H 6.910565 4.657018 5.955671 5.393420 7.551905 38 H 3.704660 5.656254 5.087341 5.588781 3.184474 39 H 4.595822 7.261610 3.369154 7.389809 4.182770 40 H 4.722244 8.516201 2.161390 9.973724 6.026487 41 H 5.584019 9.420641 2.144255 9.812002 5.308852 42 H 1.080325 6.935624 4.875536 8.213691 3.150649 43 H 7.626879 1.079885 9.814542 2.942676 8.520662 44 H 3.135549 8.553163 5.900871 8.605864 1.080411 45 H 9.184330 2.744541 11.344313 2.162203 9.659412 46 H 7.222272 4.025532 8.807381 2.146585 6.914058 47 H 10.899294 5.074793 13.184733 3.404353 11.000569 48 H 9.327232 5.884779 11.093263 3.404991 8.707714 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385929 2.426258 0.000000 30 C 2.408161 2.407841 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803832 6.149351 8.073742 7.527819 8.391050 33 H 5.757610 4.828498 6.832278 6.067096 6.965655 34 H 7.023562 6.362745 8.230849 7.672840 8.517546 35 H 6.212419 4.762269 7.163780 5.942839 7.048819 36 H 7.669835 6.423048 8.738899 7.661731 8.736535 37 H 6.492498 5.654600 7.606933 6.901227 7.786363 38 H 6.948243 5.177967 7.789939 6.254328 7.489572 39 H 8.782845 6.971239 9.663858 8.044114 9.336636 40 H 11.151023 10.207445 12.381744 11.535273 12.558798 41 H 11.193745 9.449287 12.122615 10.524552 11.819453 42 H 9.270997 8.448656 10.383661 9.654066 10.558348 43 H 2.929444 4.299346 4.257876 5.300043 5.282879 44 H 9.812832 8.162481 10.524590 8.998655 10.153455 45 H 1.084260 3.402124 2.131745 3.872911 3.385105 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280048 3.311370 0.000000 34 H 9.881857 2.593479 1.778241 0.000000 35 H 8.298162 3.058453 4.283881 4.731158 0.000000 36 H 10.024234 2.492571 4.743950 4.530550 1.775879 37 H 9.105255 2.474346 4.898140 4.856642 1.774418 38 H 8.656593 4.034876 2.572722 3.479121 3.481587 39 H 10.487045 4.307091 4.508500 4.617220 3.520265 40 H 13.918232 4.511740 6.141407 4.678046 6.461724 41 H 12.964810 5.797389 6.571407 6.157452 5.546226 42 H 11.838595 4.756472 3.632025 2.540594 6.742346 43 H 6.622791 5.156422 4.671930 5.293519 5.938736 44 H 11.138888 6.907492 4.774818 5.187906 7.120401 45 H 4.583626 6.828198 6.012198 7.076394 6.644702 46 H 4.597344 5.589869 4.283567 5.827816 3.960684 47 H 2.675814 8.947574 7.746806 9.088838 8.163862 48 H 2.675812 8.059995 6.517895 8.175929 6.188132 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980115 4.815740 0.000000 39 H 3.152723 4.691611 2.393500 0.000000 40 H 4.970403 6.179277 6.022932 4.948349 0.000000 41 H 4.520351 6.286974 4.733626 2.493933 4.298068 42 H 6.245965 7.042947 4.522046 5.253973 4.318973 43 H 6.830353 5.623630 6.644737 8.319435 9.355952 44 H 7.183417 8.308035 3.708313 4.557337 6.825410 45 H 7.949747 6.655185 7.500145 9.294555 11.201769 46 H 5.631572 5.100157 4.219449 5.944393 9.440653 47 H 9.706826 8.492895 8.836186 10.724691 13.291488 48 H 7.932146 7.348926 6.309766 8.009385 11.864055 41 42 43 44 45 41 H 0.000000 42 H 6.041798 0.000000 43 H 10.463842 7.606671 0.000000 44 H 5.539408 4.166573 9.360733 0.000000 45 H 11.637256 9.364730 2.295225 10.334962 0.000000 46 H 8.426164 7.828163 4.765996 7.323501 4.294927 47 H 13.175630 11.237174 4.714633 11.497370 2.454823 48 H 10.460124 10.015050 6.315978 8.904938 4.956939 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627168 0.0596608 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9234737058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8813569894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 -0.000003 0.000003 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1608 721. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000670 -0.000003310 -0.000001980 2 9 0.000000447 -0.000002311 -0.000000262 3 9 -0.000000235 0.000001962 0.000000467 4 8 -0.000000183 0.000001017 0.000000655 5 7 0.000000849 -0.000000474 0.000003979 6 7 -0.000000086 -0.000000275 -0.000001791 7 7 -0.000000797 0.000000696 0.000004531 8 7 0.000000435 -0.000000375 0.000005729 9 7 -0.000000176 0.000001932 -0.000000601 10 6 0.000000146 0.000000195 -0.000000226 11 6 -0.000000056 -0.000000384 -0.000001719 12 6 0.000000264 -0.000001353 0.000001758 13 6 -0.000000077 0.000000451 0.000000615 14 6 -0.000000253 0.000001336 -0.000002931 15 6 0.000000156 -0.000001386 -0.000002291 16 6 0.000000029 -0.000000446 -0.000000493 17 6 -0.000000519 0.000002270 0.000000462 18 6 0.000000485 -0.000001482 -0.000001644 19 6 0.000000055 -0.000000170 0.000000090 20 6 -0.000000303 0.000002899 0.000000633 21 6 -0.000000094 -0.000002216 0.000003687 22 6 0.000000372 -0.000003390 -0.000002321 23 6 -0.000000506 0.000001572 0.000000515 24 6 -0.000000023 -0.000000707 -0.000001583 25 6 0.000000158 0.000000953 0.000005063 26 6 0.000000126 -0.000001887 -0.000001959 27 6 -0.000000104 0.000000808 -0.000000589 28 6 0.000000421 -0.000001006 -0.000001909 29 6 -0.000000369 0.000001741 -0.000000784 30 6 -0.000000171 0.000000476 -0.000000797 31 6 -0.000000430 0.000001390 -0.000000812 32 1 0.000000138 -0.000001342 -0.000002191 33 1 0.000000348 -0.000001579 0.000001675 34 1 0.000000508 -0.000002552 0.000001083 35 1 -0.000000422 0.000002158 -0.000002799 36 1 -0.000000378 0.000001760 -0.000003050 37 1 -0.000000206 0.000000685 -0.000004419 38 1 -0.000000406 0.000001842 0.000001885 39 1 -0.000000538 0.000003374 0.000000790 40 1 0.000000183 -0.000001140 -0.000000184 41 1 -0.000000694 0.000004180 0.000000937 42 1 0.000000738 -0.000002955 0.000003754 43 1 0.000000667 -0.000004367 -0.000002307 44 1 -0.000000110 0.000001726 0.000006638 45 1 0.000000508 -0.000003074 -0.000002698 46 1 -0.000000318 0.000001694 -0.000000475 47 1 0.000000241 -0.000001859 -0.000002186 48 1 -0.000000491 0.000002923 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001321 RMS 0.000000176 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -1.29D-10 DEPred=-7.10D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.43953720D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45153 0.54847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55768 0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 -0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64663 0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 -0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 -0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 0.00000 2.07388 A47 2.20546 0.00000 -0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08397 0.00000 -0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 -0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 -0.00000 -0.00000 -0.00000 3.12250 D5 -2.84319 -0.00000 0.00001 -0.00001 -0.00000 -2.84319 D6 -0.75743 -0.00000 0.00001 -0.00001 -0.00000 -0.75744 D7 1.35575 0.00000 0.00001 -0.00001 0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02793 -0.00000 -0.00002 0.00001 -0.00001 -1.02794 D11 1.05843 0.00000 -0.00002 0.00001 -0.00001 1.05842 D12 3.12155 -0.00000 -0.00002 0.00001 -0.00001 3.12154 D13 1.97340 -0.00000 -0.00002 0.00001 -0.00001 1.97338 D14 -2.22343 -0.00000 -0.00002 0.00001 -0.00001 -2.22345 D15 -0.16031 -0.00000 -0.00002 0.00001 -0.00001 -0.16032 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00001 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11910 -0.00000 0.00000 -0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12642 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 0.00000 -0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92119 0.00000 -0.00001 0.00001 -0.00000 -0.92119 D31 1.25050 0.00000 -0.00001 0.00001 -0.00000 1.25050 D32 -2.98703 0.00000 -0.00001 0.00001 -0.00000 -2.98703 D33 -2.99200 -0.00000 -0.00001 0.00001 -0.00000 -2.99200 D34 -0.82030 -0.00000 -0.00001 0.00001 -0.00000 -0.82031 D35 1.22535 -0.00000 -0.00001 0.00001 -0.00000 1.22535 D36 1.17484 -0.00000 -0.00001 0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00001 0.00000 -0.00000 -2.93666 D38 -0.89100 -0.00000 -0.00001 0.00000 -0.00000 -0.89100 D39 1.23015 0.00000 -0.00001 0.00000 -0.00000 1.23015 D40 -0.85399 -0.00000 -0.00001 0.00000 -0.00000 -0.85400 D41 -2.96119 0.00000 -0.00000 0.00000 0.00000 -2.96119 D42 -2.99823 -0.00000 -0.00001 0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00001 0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00001 0.00000 -0.00000 -0.88803 D46 -2.97217 -0.00000 -0.00001 0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 -0.00001 0.00000 -0.00000 1.20381 D48 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06357 -0.00000 0.00001 0.00000 0.00001 0.06358 D50 1.14875 0.00000 0.00000 0.00000 0.00001 1.14876 D51 -1.99930 0.00000 0.00001 0.00000 0.00001 -1.99929 D52 -0.96995 0.00000 0.00000 0.00000 0.00001 -0.96994 D53 2.16519 0.00000 0.00001 0.00000 0.00001 2.16520 D54 1.11856 -0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 0.00000 -0.00000 -3.07150 D57 -1.07253 0.00000 -0.00000 0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 -0.00000 1.02059 D60 -3.12414 -0.00000 -0.00000 0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.92996 0.00000 0.00001 0.00000 0.00001 1.92997 D64 -1.22231 0.00000 0.00001 0.00000 0.00001 -1.22230 D65 -2.17099 0.00000 0.00000 0.00000 0.00001 -2.17098 D66 0.95993 0.00000 0.00001 0.00000 0.00001 0.95994 D67 -0.10478 0.00000 0.00001 0.00000 0.00001 -0.10478 D68 3.02613 0.00000 0.00001 0.00000 0.00001 3.02614 D69 -0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 0.00000 3.13087 D71 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13277 -0.00000 -0.00000 0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 -0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12335 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13046 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00410 D89 -2.92637 0.00000 0.00003 0.00001 0.00003 -2.92634 D90 0.21685 0.00000 0.00003 0.00001 0.00003 0.21688 D91 0.22989 0.00000 0.00003 0.00001 0.00003 0.22992 D92 -2.91008 0.00000 0.00003 0.00001 0.00003 -2.91005 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01140 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.435119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763211 -1.701220 2.596200 2 9 0 -3.549684 -0.999988 1.766478 3 9 0 -6.991847 -0.956903 -1.399037 4 8 0 -0.814833 0.236552 -1.265599 5 7 0 -2.119270 2.019135 0.700714 6 7 0 1.555796 -1.052660 0.249850 7 7 0 -1.849005 2.725778 -0.421551 8 7 0 -3.658862 3.572137 0.623516 9 7 0 8.633232 0.990159 -1.670519 10 6 0 -1.514163 -0.222340 -0.134556 11 6 0 -0.878701 -1.580814 0.288841 12 6 0 -1.367252 0.817533 1.004072 13 6 0 -2.998764 -0.433022 -0.467696 14 6 0 -0.818944 -2.561826 -0.886531 15 6 0 0.489521 -1.408344 0.897823 16 6 0 -3.943040 -0.806180 0.487308 17 6 0 -3.470914 -0.247412 -1.767013 18 6 0 2.659052 -0.984232 1.074819 19 6 0 -5.286129 -0.988512 0.208109 20 6 0 -4.810067 -0.419727 -2.100288 21 6 0 -3.203878 2.529750 1.300542 22 6 0 2.417614 -1.300307 2.383226 23 6 0 -5.695385 -0.787374 -1.100691 24 6 0 3.954111 -0.573981 0.498413 25 6 0 -2.799352 3.644589 -0.421952 26 6 0 5.152288 -0.726550 1.207348 27 6 0 3.990569 -0.017075 -0.785843 28 6 0 6.357730 -0.323892 0.655584 29 6 0 5.190612 0.387084 -1.349181 30 6 0 6.379812 0.236045 -0.627274 31 6 0 7.626020 0.652817 -1.204350 32 1 0 -1.530175 -1.997607 1.061705 33 1 0 -0.313112 1.081644 1.107616 34 1 0 -1.735300 0.429379 1.952644 35 1 0 -0.160342 -2.178846 -1.666820 36 1 0 -1.815105 -2.714635 -1.308442 37 1 0 -0.436372 -3.527034 -0.546661 38 1 0 -1.012769 1.183347 -1.366058 39 1 0 -2.758120 0.033480 -2.532429 40 1 0 -5.983026 -1.275047 0.985225 41 1 0 -5.163967 -0.273206 -3.113414 42 1 0 -3.613230 2.120630 2.212767 43 1 0 3.102528 -1.307122 3.218090 44 1 0 -2.866977 4.390556 -1.200571 45 1 0 5.152784 -1.174125 2.194918 46 1 0 3.064297 0.097059 -1.336188 47 1 0 7.280724 -0.446812 1.210514 48 1 0 5.210285 0.819935 -2.342887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755391 4.676627 0.000000 4 O 4.599856 4.266373 6.292667 0.000000 5 N 5.073717 3.506714 6.083401 2.957287 0.000000 6 N 2.560113 5.326243 8.705757 3.094921 4.810958 7 N 5.960605 4.643395 6.400504 2.824566 1.353465 8 N 7.159226 4.714087 5.975928 4.773195 2.188177 9 N 9.348028 12.813940 15.748265 9.486717 11.058835 10 C 3.851045 2.891715 5.669526 1.406735 2.467396 11 C 2.834481 3.107236 6.372500 2.392318 3.829919 12 C 3.663040 2.940690 6.368645 2.407097 1.449622 13 C 5.014803 2.369915 4.133590 2.419615 2.855130 14 C 3.920877 4.115183 6.398685 2.823939 5.019502 15 C 1.745041 4.151685 7.839020 3.014534 4.311873 16 C 5.234245 1.352246 3.588348 3.734389 3.369582 17 C 6.251320 3.613604 3.610506 2.745980 3.613012 18 C 2.534341 6.247163 9.962960 4.362997 5.656194 19 C 6.542587 2.333214 2.343799 4.864678 4.395178 20 C 7.400045 4.108181 2.353821 4.133922 4.586290 21 C 5.942864 3.577112 5.813192 4.189436 1.340483 22 C 1.715557 6.006597 10.146990 5.111220 5.867952 23 C 7.497705 3.587464 1.341106 4.989530 4.889801 24 C 3.981610 7.622100 11.115797 5.148934 6.606900 25 C 7.097801 5.188866 6.301226 4.032961 2.089257 26 C 4.705623 8.724203 12.422815 6.530663 7.789160 27 C 4.968944 8.020965 11.039599 4.835946 6.609549 28 C 6.079611 9.992399 13.521590 7.446523 8.794961 29 C 6.287203 9.382115 12.256472 6.007912 7.765310 30 C 6.759436 10.288474 13.446933 7.222905 8.785064 31 C 8.190471 11.681350 14.707520 8.451333 10.023312 32 H 2.775273 2.360162 6.080147 3.304471 4.075729 33 H 3.334469 3.904189 7.419198 2.568668 2.075251 34 H 3.346069 2.317270 6.386457 3.352839 2.059632 35 H 4.387985 4.966375 6.945093 2.534459 5.202466 36 H 4.787583 3.924782 5.467769 3.116389 5.151485 37 H 3.827554 4.629178 7.092699 3.850284 5.928582 38 H 5.212900 4.584286 6.350680 0.972467 2.488862 39 H 6.458467 4.491685 4.493315 2.328618 3.847619 40 H 6.948999 2.570441 2.608379 5.836212 5.085390 41 H 8.352866 5.191096 2.597629 4.752814 5.391900 42 H 5.822954 3.153010 5.825066 4.845597 2.128032 43 H 2.452440 6.815675 11.105716 6.150782 6.683438 44 H 8.043847 6.190916 6.756424 4.633711 3.130110 45 H 4.439280 8.714748 12.667114 7.041139 8.081604 46 H 4.898212 7.387475 10.111420 3.882278 5.891749 47 H 6.780239 10.858768 14.518135 8.493301 9.731427 48 H 7.108254 9.845611 12.366893 6.148408 8.026454 6 7 8 9 10 6 N 0.000000 7 N 5.130306 0.000000 8 N 6.980046 2.254789 0.000000 9 N 7.612557 10.698111 12.768116 0.000000 10 C 3.203412 2.980920 4.424078 10.334357 0.000000 11 C 2.491434 4.471340 5.864657 10.046186 1.558374 12 C 3.551153 2.430203 3.603352 10.353401 1.548998 13 C 4.652187 3.361858 4.203305 11.780303 1.536037 14 C 3.034524 5.407031 6.926101 10.127925 2.553819 15 C 1.297429 4.929545 6.487643 8.869567 2.546990 16 C 5.509477 4.205441 4.389644 12.885871 2.574302 17 C 5.475763 3.644271 4.509868 12.167631 2.548415 18 C 1.379286 6.027095 7.802577 6.864832 4.411212 19 C 6.842353 5.099631 4.860049 14.184251 3.864217 20 C 6.815275 4.634679 4.967833 13.523859 3.842662 21 C 6.049141 2.199935 1.323611 12.301004 3.533927 22 C 2.314163 6.502320 7.985039 7.766143 4.791670 23 C 7.380648 5.253390 5.111326 14.449691 4.328429 24 C 2.458217 6.738760 8.669677 5.389339 5.516005 25 C 6.440713 1.321883 1.355364 11.802919 4.085028 26 C 3.736028 7.974333 9.821199 4.831787 6.818834 27 C 2.841341 6.461932 8.566361 4.832338 5.546925 28 C 4.873838 8.821066 10.747660 3.509329 7.912100 29 C 4.223938 7.475707 9.609854 3.509784 6.841105 30 C 5.069638 8.599681 10.652181 2.595178 7.922608 31 C 6.470778 9.730675 11.798818 1.159995 9.244095 32 H 3.327950 4.961055 5.978743 10.940138 2.140765 33 H 2.963753 2.720386 4.198924 9.368215 2.164692 34 H 3.990897 3.305023 3.917090 10.997647 2.197736 35 H 2.808388 5.334567 7.110491 9.347167 2.829943 36 H 4.068587 5.512333 6.830476 11.091633 2.771300 37 H 3.275010 6.411617 7.883653 10.194400 3.500352 38 H 3.769405 1.992605 4.082466 9.652738 1.934928 39 H 5.246966 3.539881 4.826326 11.463900 2.713423 40 H 7.577867 5.922478 5.387742 15.027279 4.725764 41 H 7.554754 5.218142 5.569259 13.929850 4.711396 42 H 6.375080 3.227743 2.152829 12.897042 3.924987 43 H 3.356721 7.350439 8.732433 7.730762 5.807824 44 H 7.161930 2.101101 2.150392 12.001598 4.923952 45 H 4.091011 8.430907 10.131210 5.633759 7.126046 46 H 2.472437 5.646880 7.817766 5.649995 4.744283 47 H 5.836500 9.802087 11.669236 3.492064 8.899979 48 H 4.856355 7.560247 9.748638 3.492509 7.154107 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528205 0.000000 14 C 1.532140 3.910894 3.075523 0.000000 15 C 1.507526 2.900590 3.870920 2.495299 0.000000 16 C 3.166957 3.088394 1.393893 3.837929 4.492073 17 C 3.567080 3.638463 1.394848 3.628320 4.912652 18 C 3.672788 4.411631 5.890167 4.293269 2.217671 19 C 4.447781 4.387818 2.448943 4.860997 5.831817 20 C 4.744650 4.798004 2.438514 4.689441 6.168603 21 C 4.829774 2.528393 3.456408 6.032855 5.414052 22 C 3.915460 4.551101 6.181997 4.770539 2.436316 23 C 5.075508 5.073311 2.792492 5.193671 6.529373 24 C 4.941023 5.523487 7.021090 5.352724 3.585955 25 C 5.612394 3.475155 4.082741 6.531266 6.171760 26 C 6.160053 6.702978 8.326559 6.588489 4.722505 27 C 5.225899 5.710220 7.008923 5.442179 4.126463 28 C 7.353931 7.816626 9.424312 7.674055 5.972487 29 C 6.587284 6.980593 8.277407 6.710058 5.511157 30 C 7.538319 7.938288 9.403765 7.727702 6.302814 31 C 8.919026 9.261922 10.705501 9.041702 7.719918 32 H 1.093368 2.820440 2.635100 2.149376 2.110274 33 H 2.842352 1.091645 3.462449 4.184180 2.624551 34 H 2.746430 1.088995 2.863236 4.224681 3.072410 35 H 2.167554 4.191489 3.541531 1.090542 2.755609 36 H 2.171109 4.245528 2.704378 1.092563 3.447506 37 H 2.163675 4.706015 4.018084 1.092474 2.726290 38 H 3.224477 2.424252 2.713647 3.780719 3.754849 39 H 3.754694 3.880218 2.130412 3.633868 4.938892 40 H 5.160676 5.067999 3.424297 5.641544 6.474509 41 H 5.625716 5.706001 3.422494 5.392218 7.024278 42 H 4.987968 2.864161 3.752811 6.272087 5.569138 43 H 4.950312 5.421713 7.181562 5.813789 3.495954 44 H 6.467523 4.458264 4.880715 7.254563 7.021152 45 H 6.338560 6.920671 8.607351 6.861675 4.845962 46 H 4.582926 5.063055 6.147842 4.727729 3.726461 47 H 8.289250 8.742350 10.415587 8.629919 6.866059 48 H 7.054455 7.380118 8.513209 7.064622 6.144350 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630573 6.796720 0.000000 19 C 1.383865 2.783045 7.992315 0.000000 20 C 2.756218 1.390718 8.135583 2.424634 0.000000 21 C 3.512284 4.146544 6.839076 4.231707 4.779635 22 C 6.655568 7.280648 1.367525 8.010992 8.550830 23 C 2.364911 2.384075 8.635289 1.385967 1.384972 24 C 7.900572 7.769800 1.475712 9.254088 9.142640 25 C 4.684456 4.172272 7.311668 5.295910 4.835127 26 C 9.124133 9.134331 2.510018 10.489407 10.501577 27 C 8.073769 7.529241 2.484028 9.380232 8.907362 28 C 10.313428 10.123096 3.780480 11.671393 11.503205 29 C 9.392560 8.694780 3.763652 10.680802 10.061247 30 C 10.435027 9.928219 4.269689 11.759744 11.305450 31 C 11.782764 11.147599 5.704850 13.092463 12.514365 32 H 2.751609 3.851143 4.310072 3.981720 4.821370 33 H 4.138242 4.472315 3.619761 5.461278 5.724280 34 H 2.923685 4.160078 4.698851 4.202642 5.157658 35 H 4.564349 3.834106 4.110069 5.586229 4.990225 36 H 3.375652 3.006523 5.356520 4.162624 3.855311 37 H 4.557286 4.631806 4.321654 5.525750 5.585546 38 H 3.997458 2.872336 4.913100 5.045451 4.186695 39 H 3.350802 1.082976 6.587392 3.865986 2.145374 40 H 2.151581 3.865431 8.647434 1.082440 3.409955 41 H 3.839261 2.163305 8.902049 3.399868 1.083115 42 H 3.413532 4.633198 7.090600 4.060050 5.146676 43 H 7.572856 8.317715 2.212361 8.918019 9.575060 44 H 5.568924 4.711300 8.037583 6.063914 5.265350 45 H 9.262038 9.535401 2.740325 10.627924 10.875492 46 H 7.296831 6.558449 2.673269 8.561129 7.928211 47 H 11.252780 11.158098 4.654792 12.618401 12.535924 48 H 9.717902 8.765505 4.630823 10.952295 10.099657 21 22 23 24 25 21 C 0.000000 22 C 6.887866 0.000000 23 C 4.793416 8.844293 0.000000 24 C 7.843045 2.537891 9.783426 0.000000 25 C 2.091290 7.716071 5.337602 8.015776 0.000000 26 C 8.968705 3.031556 11.090660 1.400534 9.219005 27 C 7.911977 3.763492 9.721635 1.400282 7.722903 28 C 9.999179 4.411650 12.189212 2.421701 10.038032 29 C 9.059774 4.946480 10.951987 2.422021 8.678170 30 C 10.041148 5.207926 12.127732 2.794162 9.793742 31 C 11.273156 6.619131 13.399430 4.229345 10.874338 32 H 4.832731 4.221099 4.846607 5.693979 5.970463 33 H 3.238944 3.841579 6.110541 4.617511 3.884542 34 H 2.644525 4.519282 5.146417 5.957425 4.136241 35 H 6.343439 4.880630 5.735277 4.918591 6.513560 36 H 6.019888 5.791773 4.337518 6.413343 6.495717 37 H 6.910563 4.657014 5.955661 5.393425 7.551914 38 H 3.704661 5.656253 5.087342 5.588770 3.184482 39 H 4.595838 7.261602 3.369154 7.389794 4.182813 40 H 4.722242 8.516208 2.161390 9.973724 6.026504 41 H 5.584042 9.420634 2.144255 9.811988 5.308907 42 H 1.080325 6.935629 4.875537 8.213683 3.150649 43 H 7.626882 1.079885 9.814544 2.942674 8.520654 44 H 3.135550 8.553153 5.900918 8.605836 1.080411 45 H 9.184356 2.744547 11.344311 2.162202 9.659425 46 H 7.222211 4.025527 8.807366 2.146585 6.913984 47 H 10.899307 5.074796 13.184728 3.404353 11.000566 48 H 9.327174 5.884775 11.093247 3.404991 8.707637 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803830 6.149354 8.073741 7.527822 8.391051 33 H 5.757613 4.828461 6.832276 6.067062 6.965637 34 H 7.023568 6.362720 8.230852 7.672816 8.517534 35 H 6.212410 4.762292 7.163775 5.942861 7.048826 36 H 7.669827 6.423066 8.738894 7.661748 8.736541 37 H 6.492486 5.654628 7.606927 6.901254 7.786374 38 H 6.948241 5.177939 7.789933 6.254299 7.489555 39 H 8.782832 6.971221 9.663843 8.044094 9.336618 40 H 11.151028 10.207437 12.381746 11.535265 12.558794 41 H 11.193731 9.449271 12.122600 10.524534 11.819435 42 H 9.271009 8.448621 10.383668 9.654030 10.558332 43 H 2.929449 4.299340 4.257878 5.300038 5.282876 44 H 9.812821 8.162423 10.524569 8.998590 10.153410 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280030 3.311365 0.000000 34 H 9.881845 2.593475 1.778241 0.000000 35 H 8.298170 3.058454 4.283879 4.731157 0.000000 36 H 10.024241 2.492571 4.743949 4.530549 1.775879 37 H 9.105266 2.474347 4.898136 4.856639 1.774418 38 H 8.656575 4.034875 2.572728 3.479123 3.481584 39 H 10.487027 4.307083 4.508508 4.617226 3.520244 40 H 13.918227 4.511744 6.141409 4.678049 6.461722 41 H 12.964792 5.797381 6.571417 6.157461 5.546203 42 H 11.838577 4.756463 3.632029 2.540593 6.742338 43 H 6.622788 5.156423 4.671926 5.293522 5.938734 44 H 11.138837 6.907501 4.774815 5.187907 7.120414 45 H 4.583627 6.828194 6.012215 7.076414 6.644681 46 H 4.597344 5.589873 4.283511 5.827776 3.960726 47 H 2.675814 8.947572 7.746812 9.088848 8.163850 48 H 2.675812 8.059999 6.517850 8.175896 6.188165 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815738 0.000000 39 H 3.152706 4.691593 2.393505 0.000000 40 H 4.970402 6.179280 6.022930 4.948348 0.000000 41 H 4.520329 6.286953 4.733629 2.493933 4.298068 42 H 6.245955 7.042938 4.522044 5.253979 4.318960 43 H 6.830351 5.623626 6.644736 8.319428 9.355961 44 H 7.183440 8.308049 3.708323 4.557390 6.825432 45 H 7.949728 6.655156 7.500151 9.294543 11.201778 46 H 5.631603 5.100204 4.219405 5.944373 9.440640 47 H 9.706815 8.492879 8.836185 10.724677 13.291494 48 H 7.932172 7.348966 6.309728 8.009364 11.864042 41 42 43 44 45 41 H 0.000000 42 H 6.041808 0.000000 43 H 10.463836 7.606679 0.000000 44 H 5.539477 4.166573 9.360721 0.000000 45 H 11.637242 9.364760 2.295239 10.334969 0.000000 46 H 8.426147 7.828108 4.765987 7.323422 4.294927 47 H 13.175615 11.237193 4.714639 11.497361 2.454824 48 H 10.460104 10.014999 6.315970 8.904852 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833785 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9232701529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8811534515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3448 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2699 1515. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000543 -0.000003545 -0.000002288 2 9 0.000000398 -0.000002292 -0.000000391 3 9 -0.000000344 0.000002015 0.000000452 4 8 -0.000000263 0.000001655 0.000000608 5 7 0.000000186 -0.000000730 0.000003187 6 7 -0.000000138 -0.000000486 -0.000001577 7 7 -0.000000034 0.000000633 0.000004074 8 7 0.000000168 -0.000000824 0.000005838 9 7 -0.000000241 0.000001945 -0.000000630 10 6 -0.000000009 0.000000186 0.000000215 11 6 0.000000106 -0.000000410 -0.000001712 12 6 0.000000268 -0.000001373 0.000001453 13 6 -0.000000082 0.000000667 0.000000337 14 6 -0.000000257 0.000001159 -0.000003067 15 6 0.000000304 -0.000001130 -0.000001980 16 6 0.000000139 -0.000000575 0.000000050 17 6 -0.000000578 0.000002432 0.000000386 18 6 0.000000264 -0.000001497 -0.000001845 19 6 -0.000000110 -0.000000178 -0.000000086 20 6 -0.000000434 0.000002879 0.000000704 21 6 0.000000250 -0.000001688 0.000004284 22 6 0.000000478 -0.000003235 -0.000002087 23 6 -0.000000205 0.000001563 0.000000458 24 6 0.000000119 -0.000000827 -0.000001522 25 6 0.000000305 0.000000416 0.000005462 26 6 0.000000337 -0.000001712 -0.000001991 27 6 -0.000000141 0.000000875 -0.000000899 28 6 0.000000122 -0.000000944 -0.000001961 29 6 -0.000000014 0.000001535 -0.000000491 30 6 0.000000016 0.000000666 -0.000001164 31 6 -0.000000720 0.000001226 -0.000000557 32 1 0.000000179 -0.000001409 -0.000002139 33 1 0.000000292 -0.000001481 0.000001611 34 1 0.000000450 -0.000002596 0.000001097 35 1 -0.000000450 0.000002159 -0.000002705 36 1 -0.000000382 0.000001741 -0.000003047 37 1 -0.000000221 0.000000712 -0.000004437 38 1 -0.000000260 0.000001892 0.000001920 39 1 -0.000000567 0.000003399 0.000000824 40 1 0.000000233 -0.000001181 -0.000000170 41 1 -0.000000716 0.000004235 0.000000981 42 1 0.000000599 -0.000002824 0.000003743 43 1 0.000000735 -0.000004354 -0.000002294 44 1 -0.000000179 0.000001671 0.000006543 45 1 0.000000471 -0.000002999 -0.000002590 46 1 -0.000000324 0.000001582 -0.000000496 47 1 0.000000236 -0.000001775 -0.000002113 48 1 -0.000000529 0.000002821 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006543 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000099 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 1.65D-10 DEPred=-6.44D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.62915378D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39370 0.60630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 -0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09505 0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84319 0.00000 0.00000 0.00000 0.00001 -2.84318 D6 -0.75744 -0.00000 0.00000 0.00000 0.00001 -0.75743 D7 1.35575 -0.00000 -0.00000 0.00001 0.00001 1.35575 D8 3.03744 -0.00000 -0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 -0.00000 0.00001 0.00000 0.00983 D10 -1.02794 -0.00000 0.00001 -0.00001 -0.00001 -1.02795 D11 1.05842 0.00000 0.00001 -0.00001 -0.00001 1.05841 D12 3.12154 0.00000 0.00001 -0.00001 -0.00001 3.12154 D13 1.97338 -0.00000 0.00001 -0.00002 -0.00001 1.97337 D14 -2.22345 0.00000 0.00001 -0.00002 -0.00001 -2.22346 D15 -0.16032 0.00000 0.00001 -0.00002 -0.00001 -0.16033 D16 -0.01599 -0.00000 0.00000 -0.00001 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 0.00000 -3.02902 D19 0.11911 0.00000 -0.00000 0.00001 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 -0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 -0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 -0.00000 0.00000 -0.00001 -0.00001 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99200 -0.00000 0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82031 0.00000 0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00001 -0.00001 1.22534 D36 1.17484 -0.00000 0.00000 -0.00001 -0.00001 1.17483 D37 -2.93666 0.00000 0.00000 -0.00001 -0.00001 -2.93666 D38 -0.89100 -0.00000 0.00000 -0.00001 -0.00001 -0.89101 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00001 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00001 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00001 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00001 -0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00001 -0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07156 -0.00000 -0.00000 0.00000 -0.00000 -3.07156 D49 0.06358 -0.00000 -0.00001 0.00000 -0.00000 0.06358 D50 1.14876 -0.00000 -0.00000 0.00000 -0.00000 1.14876 D51 -1.99929 -0.00000 -0.00001 0.00001 -0.00000 -1.99929 D52 -0.96994 -0.00000 -0.00000 0.00000 -0.00000 -0.96994 D53 2.16520 -0.00000 -0.00001 0.00001 -0.00000 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92997 -0.00000 -0.00000 -0.00000 -0.00001 1.92996 D64 -1.22230 -0.00000 -0.00001 0.00000 -0.00000 -1.22230 D65 -2.17098 -0.00000 -0.00000 -0.00000 -0.00001 -2.17099 D66 0.95994 -0.00000 -0.00001 0.00000 -0.00000 0.95993 D67 -0.10478 -0.00000 -0.00000 -0.00000 -0.00001 -0.10478 D68 3.02614 -0.00000 -0.00001 0.00000 -0.00000 3.02614 D69 -0.00454 -0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92634 -0.00000 -0.00002 -0.00000 -0.00002 -2.92636 D90 0.21688 -0.00000 -0.00002 -0.00000 -0.00002 0.21686 D91 0.22992 -0.00000 -0.00002 -0.00000 -0.00003 0.22989 D92 -2.91005 -0.00000 -0.00002 -0.00000 -0.00003 -2.91007 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 -0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13066 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.939731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701213 2.596204 2 9 0 -3.549693 -1.000002 1.766473 3 9 0 -6.991841 -0.956907 -1.399060 4 8 0 -0.814830 0.236558 -1.265588 5 7 0 -2.119273 2.019135 0.700729 6 7 0 1.555796 -1.052661 0.249851 7 7 0 -1.848993 2.725789 -0.421526 8 7 0 -3.658866 3.572137 0.623524 9 7 0 8.633229 0.990145 -1.670537 10 6 0 -1.514164 -0.222338 -0.134549 11 6 0 -0.878702 -1.580813 0.288845 12 6 0 -1.367260 0.817530 1.004085 13 6 0 -2.998764 -0.433021 -0.467696 14 6 0 -0.818945 -2.561823 -0.886529 15 6 0 0.489521 -1.408343 0.897825 16 6 0 -3.943043 -0.806187 0.487301 17 6 0 -3.470908 -0.247405 -1.767014 18 6 0 2.659052 -0.984229 1.074819 19 6 0 -5.286131 -0.988520 0.208095 20 6 0 -4.810059 -0.419722 -2.100297 21 6 0 -3.203891 2.529742 1.300546 22 6 0 2.417615 -1.300301 2.383227 23 6 0 -5.695381 -0.787376 -1.100705 24 6 0 3.954110 -0.573981 0.498410 25 6 0 -2.799340 3.644601 -0.421930 26 6 0 5.152286 -0.726521 1.207354 27 6 0 3.990571 -0.017106 -0.785860 28 6 0 6.357727 -0.323866 0.655587 29 6 0 5.190613 0.387049 -1.349201 30 6 0 6.379810 0.236039 -0.627285 31 6 0 7.626018 0.652808 -1.204365 32 1 0 -1.530174 -1.997608 1.061709 33 1 0 -0.313119 1.081638 1.107637 34 1 0 -1.735314 0.429372 1.952652 35 1 0 -0.160345 -2.178839 -1.666818 36 1 0 -1.815106 -2.714633 -1.308438 37 1 0 -0.436370 -3.527030 -0.546662 38 1 0 -1.012763 1.183355 -1.366041 39 1 0 -2.758111 0.033493 -2.532425 40 1 0 -5.983031 -1.275061 0.985206 41 1 0 -5.163954 -0.273196 -3.113423 42 1 0 -3.613255 2.120613 2.212761 43 1 0 3.102529 -1.307115 3.218091 44 1 0 -2.866953 4.390577 -1.200542 45 1 0 5.152781 -1.174069 2.194937 46 1 0 3.064300 0.097007 -1.336212 47 1 0 7.280719 -0.446764 1.210525 48 1 0 5.210287 0.819876 -2.342918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755397 4.676627 0.000000 4 O 4.599849 4.266374 6.292665 0.000000 5 N 5.073710 3.506722 6.083408 2.957288 0.000000 6 N 2.560113 5.326249 8.705755 3.094917 4.810962 7 N 5.960592 4.643407 6.400524 2.824571 1.353465 8 N 7.159222 4.714096 5.975936 4.773192 2.188177 9 N 9.348029 12.813950 15.748255 9.486712 11.058844 10 C 3.851042 2.891716 5.669526 1.406735 2.467397 11 C 2.834481 3.107237 6.372500 2.392317 3.829921 12 C 3.663034 2.940692 6.368646 2.407098 1.449622 13 C 5.014804 2.369916 4.133590 2.419614 2.855134 14 C 3.920880 4.115177 6.398679 2.823940 5.019503 15 C 1.745042 4.151691 7.839021 3.014529 4.311874 16 C 5.234251 1.352246 3.588348 3.734388 3.369589 17 C 6.251320 3.613604 3.610506 2.745978 3.613015 18 C 2.534342 6.247172 9.962960 4.362991 5.656194 19 C 6.542594 2.333214 2.343799 4.864677 4.395186 20 C 7.400047 4.108181 2.353821 4.133920 4.586294 21 C 5.942863 3.577116 5.813189 4.189432 1.340483 22 C 1.715557 6.006607 10.146993 5.111212 5.867948 23 C 7.497710 3.587464 1.341106 4.989529 4.889807 24 C 3.981610 7.622109 11.115794 5.148928 6.606903 25 C 7.097791 5.188880 6.301248 4.032963 2.089257 26 C 4.705624 8.724210 12.422814 6.530654 7.789150 27 C 4.968945 8.020976 11.039593 4.835945 6.609570 28 C 6.079612 9.992407 13.521586 7.446514 8.794955 29 C 6.287205 9.382126 12.256464 6.007911 7.765331 30 C 6.759438 10.288484 13.446926 7.222900 8.785071 31 C 8.190472 11.681360 14.707512 8.451327 10.023319 32 H 2.775274 2.360163 6.080153 3.304471 4.075730 33 H 3.334454 3.904190 7.419200 2.568671 2.075251 34 H 3.346070 2.317270 6.386456 3.352840 2.059632 35 H 4.387989 4.966369 6.945081 2.534459 5.202468 36 H 4.787585 3.924771 5.467760 3.116395 5.151488 37 H 3.827559 4.629173 7.092695 3.850284 5.928583 38 H 5.212889 4.584289 6.350684 0.972467 2.488862 39 H 6.458464 4.491685 4.493315 2.328616 3.847619 40 H 6.949008 2.570441 2.608380 5.836211 5.085398 41 H 8.352867 5.191095 2.597629 4.752812 5.391903 42 H 5.822959 3.153007 5.825051 4.845591 2.128032 43 H 2.452439 6.815686 11.105721 6.150773 6.683432 44 H 8.043835 6.190933 6.756456 4.633714 3.130111 45 H 4.439281 8.714754 12.667116 7.041129 8.081583 46 H 4.898213 7.387489 10.111413 3.882283 5.891786 47 H 6.780239 10.858774 14.518132 8.493291 9.731413 48 H 7.108255 9.845623 12.366882 6.148410 8.026485 6 7 8 9 10 6 N 0.000000 7 N 5.130304 0.000000 8 N 6.980048 2.254789 0.000000 9 N 7.612556 10.698106 12.768124 0.000000 10 C 3.203412 2.980926 4.424078 10.334358 0.000000 11 C 2.491434 4.471343 5.864658 10.046185 1.558374 12 C 3.551159 2.430203 3.603352 10.353414 1.548998 13 C 4.652186 3.361872 4.203307 11.780301 1.536037 14 C 3.034522 5.407038 6.926101 10.127919 2.553819 15 C 1.297429 4.929541 6.487644 8.869567 2.546989 16 C 5.509479 4.205457 4.389651 12.885872 2.574302 17 C 5.475759 3.644287 4.509867 12.167620 2.548415 18 C 1.379286 6.027085 7.802578 6.864832 4.411211 19 C 6.842354 5.099650 4.860058 14.184250 3.864217 20 C 6.815271 4.634697 4.967835 13.523846 3.842662 21 C 6.049147 2.199935 1.323611 12.301020 3.533925 22 C 2.314163 6.502306 7.985037 7.766145 4.791668 23 C 7.380646 5.253409 5.111332 14.449683 4.328429 24 C 2.458217 6.738752 8.669680 5.389339 5.516005 25 C 6.440711 1.321883 1.355364 11.802914 4.085032 26 C 3.736030 7.974309 9.821186 4.831787 6.818831 27 C 2.841338 6.461944 8.566382 4.832338 5.546930 28 C 4.873839 8.821044 10.747651 3.509329 7.912098 29 C 4.223936 7.475717 9.609876 3.509784 6.841109 30 C 5.069638 8.599674 10.652187 2.595178 7.922609 31 C 6.470778 9.730669 11.798824 1.159995 9.244096 32 H 3.327949 4.961060 5.978745 10.940137 2.140765 33 H 2.963760 2.720382 4.198925 9.368232 2.164692 34 H 3.990909 3.305023 3.917091 10.997666 2.197736 35 H 2.808388 5.334573 7.110488 9.347161 2.829942 36 H 4.068586 5.512345 6.830476 11.091628 2.771302 37 H 3.275005 6.411623 7.883653 10.194390 3.500352 38 H 3.769399 1.992609 4.082464 9.652731 1.934929 39 H 5.246959 3.539894 4.826321 11.463885 2.713423 40 H 7.577870 5.922496 5.387753 15.027281 4.725764 41 H 7.554749 5.218159 5.569260 13.929832 4.711396 42 H 6.375090 3.227743 2.152829 12.897067 3.924981 43 H 3.356721 7.350422 8.732430 7.730766 5.807821 44 H 7.161926 2.101102 2.150392 12.001584 4.923958 45 H 4.091015 8.430873 10.131186 5.633758 7.126041 46 H 2.472432 5.646910 7.817804 5.649994 4.744292 47 H 5.836502 9.802057 11.669218 3.492064 8.899975 48 H 4.856352 7.560271 9.748671 3.492509 7.154114 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910894 3.075520 0.000000 15 C 1.507526 2.900592 3.870921 2.495299 0.000000 16 C 3.166958 3.088395 1.393893 3.837923 4.492076 17 C 3.567081 3.638463 1.394848 3.628318 4.912651 18 C 3.672788 4.411635 5.890167 4.293269 2.217672 19 C 4.447782 4.387820 2.448943 4.860991 5.831820 20 C 4.744650 4.798004 2.438514 4.689437 6.168602 21 C 4.829773 2.528394 3.456404 6.032851 5.414054 22 C 3.915460 4.551100 6.181997 4.770541 2.436316 23 C 5.075509 5.073312 2.792492 5.193665 6.529374 24 C 4.941022 5.523494 7.021089 5.352722 3.585955 25 C 5.612398 3.475155 4.082753 6.531272 6.171758 26 C 6.160056 6.702976 8.326557 6.588496 4.722507 27 C 5.225896 5.710242 7.008923 5.442165 4.126462 28 C 7.353932 7.816627 9.424309 7.674060 5.972488 29 C 6.587281 6.980614 8.277407 6.710045 5.511155 30 C 7.538318 7.938299 9.403763 7.727698 6.302814 31 C 8.919024 9.261934 10.705498 9.041696 7.719918 32 H 1.093368 2.820437 2.635103 2.149376 2.110275 33 H 2.842350 1.091645 3.462449 4.184180 2.624549 34 H 2.746431 1.088995 2.863235 4.224680 3.072417 35 H 2.167554 4.191491 3.541524 1.090542 2.755610 36 H 2.171109 4.245527 2.704375 1.092563 3.447506 37 H 2.163675 4.706015 4.018083 1.092474 2.726289 38 H 3.224476 2.424251 2.713650 3.780721 3.754843 39 H 3.754694 3.880217 2.130412 3.633869 4.938888 40 H 5.160676 5.068001 3.424297 5.641536 6.474513 41 H 5.625716 5.706001 3.422494 5.392215 7.024276 42 H 4.987965 2.864162 3.752799 6.272079 5.569143 43 H 4.950312 5.421711 7.181562 5.813790 3.495954 44 H 6.467528 4.458265 4.880731 7.254571 7.021149 45 H 6.338566 6.920659 8.607349 6.861691 4.845966 46 H 4.582920 5.063089 6.147845 4.727704 3.726458 47 H 8.289253 8.742345 10.415583 8.629929 6.866061 48 H 7.054451 7.380146 8.513209 7.064602 6.144348 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630577 6.796716 0.000000 19 C 1.383866 2.783045 7.992319 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512284 4.146537 6.839082 4.231706 4.779628 22 C 6.655573 7.280645 1.367525 8.010998 8.550829 23 C 2.364911 2.384075 8.635289 1.385967 1.384972 24 C 7.900575 7.769794 1.475712 9.254090 9.142633 25 C 4.684472 4.172286 7.311660 5.295930 4.835145 26 C 9.124135 9.134325 2.510018 10.489409 10.501571 27 C 8.073774 7.529234 2.484028 9.380233 8.907353 28 C 10.313430 10.123088 3.780480 11.671394 11.503197 29 C 9.392563 8.694772 3.763653 10.680802 10.061236 30 C 10.435030 9.928210 4.269690 11.759744 11.305440 31 C 11.782766 11.147588 5.704850 13.092463 12.514353 32 H 2.751612 3.851148 4.310073 3.981724 4.821375 33 H 4.138242 4.472316 3.619764 5.461279 5.724281 34 H 2.923684 4.160076 4.698863 4.202641 5.157656 35 H 4.564341 3.834098 4.110070 5.586219 4.990214 36 H 3.375642 3.006524 5.356520 4.162613 3.855308 37 H 4.557283 4.631806 4.321652 5.525747 5.585545 38 H 3.997461 2.872339 4.913090 5.045455 4.186698 39 H 3.350802 1.082976 6.587384 3.865986 2.145374 40 H 2.151581 3.865431 8.647440 1.082440 3.409956 41 H 3.839260 2.163305 8.902044 3.399868 1.083115 42 H 3.413522 4.633183 7.090614 4.060037 5.146660 43 H 7.572862 8.317712 2.212361 8.918026 9.575060 44 H 5.568944 4.711319 8.037571 6.063939 5.265377 45 H 9.262040 9.535396 2.740326 10.627928 10.875489 46 H 7.296837 6.558442 2.673269 8.561130 7.928201 47 H 11.252781 11.158090 4.654792 12.618402 12.535916 48 H 9.717905 8.765495 4.630823 10.952294 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887870 0.000000 23 C 4.793413 8.844296 0.000000 24 C 7.843054 2.537892 9.783424 0.000000 25 C 2.091291 7.716060 5.337622 8.015769 0.000000 26 C 8.968702 3.031555 11.090659 1.400534 9.218982 27 C 7.912003 3.763495 9.721630 1.400282 7.722916 28 C 9.999179 4.411650 12.189209 2.421701 10.038010 29 C 9.059801 4.946483 10.951981 2.422021 8.678181 30 C 10.041162 5.207928 12.127726 2.794162 9.793736 31 C 11.273171 6.619132 13.399423 4.229345 10.874333 32 H 4.832729 4.221099 4.846612 5.693979 5.970469 33 H 3.238947 3.841571 6.110543 4.617519 3.884540 34 H 2.644526 4.519290 5.146416 5.957439 4.136241 35 H 6.343435 4.880632 5.735266 4.918590 6.513563 36 H 6.019883 5.791774 4.337511 6.413342 6.495727 37 H 6.910560 4.657016 5.955658 5.393421 7.551919 38 H 3.704657 5.656240 5.087346 5.588760 3.184484 39 H 4.595829 7.261596 3.369154 7.389784 4.182821 40 H 4.722244 8.516216 2.161390 9.973728 6.026524 41 H 5.584034 9.420632 2.144255 9.811979 5.308924 42 H 1.080325 6.935641 4.875521 8.213700 3.150650 43 H 7.626885 1.079885 9.814548 2.942676 8.520640 44 H 3.135550 8.553137 5.900946 8.605822 1.080411 45 H 9.184341 2.744544 11.344312 2.162203 9.659389 46 H 7.222251 4.025531 8.807361 2.146585 6.914015 47 H 10.899299 5.074795 13.184725 3.404353 11.000534 48 H 9.327211 5.884778 11.093239 3.404991 8.707663 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435183 32 H 6.803833 6.149351 8.073743 7.527819 8.391051 33 H 5.757607 4.828490 6.832275 6.067090 6.965651 34 H 7.023574 6.362747 8.230860 7.672842 8.517552 35 H 6.212419 4.762277 7.163781 5.942846 7.048823 36 H 7.669834 6.423054 8.738899 7.661736 8.736538 37 H 6.492496 5.654608 7.606932 6.901234 7.786366 38 H 6.948224 5.177940 7.789918 6.254300 7.489547 39 H 8.782821 6.971209 9.663831 8.044081 9.336605 40 H 11.151032 10.207441 12.381750 11.535267 12.558797 41 H 11.193723 9.449257 12.122589 10.524518 11.819421 42 H 9.271015 8.448653 10.383678 9.654063 10.558354 43 H 2.929446 4.299345 4.257878 5.300043 5.282879 44 H 9.812790 8.162430 10.524539 8.998595 10.153396 45 H 1.084260 3.402124 2.131745 3.872911 3.385105 46 H 3.392287 1.083460 3.871828 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280045 3.311358 0.000000 34 H 9.881863 2.593471 1.778241 0.000000 35 H 8.298165 3.058454 4.283884 4.731158 0.000000 36 H 10.024236 2.492570 4.743950 4.530545 1.775879 37 H 9.105258 2.474348 4.898135 4.856639 1.774418 38 H 8.656567 4.034875 2.572729 3.479123 3.481585 39 H 10.487012 4.307088 4.508508 4.617223 3.520238 40 H 13.918229 4.511747 6.141410 4.678049 6.461712 41 H 12.964775 5.797387 6.571418 6.157459 5.546192 42 H 11.838601 4.756459 3.632033 2.540594 6.742330 43 H 6.622792 5.156423 4.671917 5.293529 5.938737 44 H 11.138823 6.907508 4.774813 5.187908 7.120419 45 H 4.583626 6.828200 6.012196 7.076410 6.644699 46 H 4.597343 5.589869 4.283557 5.827812 3.960696 47 H 2.675814 8.947575 7.746804 9.088851 8.163861 48 H 2.675812 8.059995 6.517889 8.175928 6.188142 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980123 4.815739 0.000000 39 H 3.152713 4.691595 2.393506 0.000000 40 H 4.970389 6.179275 6.022934 4.948349 0.000000 41 H 4.520329 6.286952 4.733632 2.493933 4.298068 42 H 6.245942 7.042932 4.522039 5.253963 4.318950 43 H 6.830352 5.623628 6.644723 8.319421 9.355971 44 H 7.183455 8.308056 3.708326 4.557405 6.825459 45 H 7.949744 6.655178 7.500130 9.294535 11.201784 46 H 5.631581 5.100169 4.219418 5.944361 9.440644 47 H 9.706824 8.492892 8.836166 10.724664 13.291497 48 H 7.932153 7.348936 6.309736 8.009350 11.864044 41 42 43 44 45 41 H 0.000000 42 H 6.041790 0.000000 43 H 10.463834 7.606693 0.000000 44 H 5.539504 4.166574 9.360701 0.000000 45 H 11.637238 9.364756 2.295230 10.334926 0.000000 46 H 8.426132 7.828150 4.765994 7.323450 4.294927 47 H 13.175605 11.237196 4.714637 11.497320 2.454823 48 H 10.460085 10.015040 6.315977 8.904872 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833778 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9228419929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8807253075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3366 3148. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3039 1920. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000593 -0.000003615 -0.000002370 2 9 0.000000380 -0.000002225 -0.000000437 3 9 -0.000000368 0.000002014 0.000000464 4 8 -0.000000203 0.000002042 0.000000709 5 7 0.000000026 -0.000001228 0.000002909 6 7 0.000000159 -0.000000381 -0.000001642 7 7 0.000000445 0.000000601 0.000004110 8 7 0.000000296 -0.000000802 0.000005779 9 7 -0.000000355 0.000001960 -0.000000576 10 6 -0.000000184 0.000000247 0.000000172 11 6 0.000000043 -0.000000420 -0.000001754 12 6 0.000000213 -0.000001287 0.000001417 13 6 -0.000000219 0.000000752 0.000000262 14 6 -0.000000283 0.000001121 -0.000003099 15 6 0.000000091 -0.000001164 -0.000001700 16 6 0.000000131 -0.000000599 -0.000000013 17 6 -0.000000347 0.000002413 0.000000666 18 6 0.000000219 -0.000001671 -0.000001805 19 6 0.000000107 -0.000000141 0.000000102 20 6 -0.000000523 0.000002863 0.000000657 21 6 0.000000472 -0.000001460 0.000004339 22 6 0.000000525 -0.000003067 -0.000002136 23 6 -0.000000270 0.000001560 0.000000336 24 6 0.000000092 -0.000000822 -0.000001567 25 6 -0.000000194 0.000000386 0.000005614 26 6 0.000000281 -0.000001786 -0.000002036 27 6 -0.000000211 0.000000929 -0.000000834 28 6 0.000000146 -0.000001122 -0.000001704 29 6 -0.000000355 0.000001622 -0.000000547 30 6 -0.000000112 0.000000649 -0.000001086 31 6 -0.000000212 0.000001306 -0.000000778 32 1 0.000000204 -0.000001399 -0.000002174 33 1 0.000000256 -0.000001422 0.000001593 34 1 0.000000468 -0.000002598 0.000001099 35 1 -0.000000439 0.000002172 -0.000002701 36 1 -0.000000350 0.000001745 -0.000003028 37 1 -0.000000218 0.000000702 -0.000004423 38 1 -0.000000181 0.000001719 0.000001925 39 1 -0.000000654 0.000003330 0.000000796 40 1 0.000000185 -0.000001164 -0.000000185 41 1 -0.000000735 0.000004208 0.000000938 42 1 0.000000533 -0.000002840 0.000003740 43 1 0.000000709 -0.000004353 -0.000002339 44 1 -0.000000139 0.000001581 0.000006561 45 1 0.000000488 -0.000003100 -0.000002639 46 1 -0.000000281 0.000001658 -0.000000442 47 1 0.000000288 -0.000001856 -0.000002166 48 1 -0.000000515 0.000002941 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000622 RMS 0.000000088 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -2.59D-11 DEPred=-3.94D-11 R= 6.58D-01 Trust test= 6.58D-01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.00809555D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71558 0.28442 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 -0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 -0.00000 0.00000 -0.00000 2.56127 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64663 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 -0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 -0.00000 0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20546 0.00000 -0.00000 0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 -0.00000 -0.00000 0.00000 -0.00000 2.25128 A60 2.06825 0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 -0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13894 -0.00000 -0.00000 0.00000 0.00000 3.13894 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 -0.00000 -0.00000 -0.00000 3.12250 D5 -2.84318 -0.00000 -0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 0.00000 -0.00000 0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 -0.00000 0.00000 -0.00000 1.35575 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00982 D10 -1.02795 0.00000 0.00000 0.00000 0.00001 -1.02794 D11 1.05841 -0.00000 0.00000 0.00000 0.00000 1.05842 D12 3.12154 0.00000 0.00000 0.00000 0.00001 3.12154 D13 1.97337 0.00000 0.00000 0.00001 0.00001 1.97338 D14 -2.22346 -0.00000 0.00000 0.00001 0.00001 -2.22345 D15 -0.16033 0.00000 0.00000 0.00001 0.00001 -0.16032 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 -0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 -0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 -0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13411 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92119 -0.00000 0.00000 -0.00000 -0.00000 -0.92119 D31 1.25050 -0.00000 0.00000 -0.00000 -0.00000 1.25050 D32 -2.98703 -0.00000 0.00000 -0.00000 -0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 -0.00000 0.00000 -2.99200 D34 -0.82031 0.00000 0.00000 -0.00000 0.00000 -0.82031 D35 1.22534 0.00000 0.00000 -0.00000 0.00000 1.22534 D36 1.17483 0.00000 0.00000 0.00000 0.00000 1.17484 D37 -2.93666 0.00000 0.00000 0.00000 0.00000 -2.93666 D38 -0.89101 0.00000 0.00000 0.00000 0.00000 -0.89101 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 0.00000 1.20381 D48 -3.07156 0.00000 0.00000 -0.00000 0.00000 -3.07156 D49 0.06358 0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14876 0.00000 0.00000 -0.00000 -0.00000 1.14876 D51 -1.99929 0.00000 0.00000 -0.00000 -0.00000 -1.99929 D52 -0.96994 -0.00000 0.00000 -0.00000 -0.00000 -0.96994 D53 2.16520 -0.00000 0.00000 -0.00000 -0.00000 2.16520 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92996 0.00000 0.00000 0.00000 0.00000 1.92997 D64 -1.22230 0.00000 0.00000 -0.00000 -0.00000 -1.22230 D65 -2.17099 0.00000 0.00000 0.00000 0.00000 -2.17099 D66 0.95993 0.00000 0.00000 -0.00000 0.00000 0.95993 D67 -0.10478 0.00000 0.00000 0.00000 0.00000 -0.10478 D68 3.02614 -0.00000 0.00000 -0.00000 0.00000 3.02614 D69 -0.00454 0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 0.00000 -3.13278 D74 0.01625 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12335 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 -0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92636 0.00000 0.00001 -0.00000 0.00001 -2.92636 D90 0.21686 0.00000 0.00001 -0.00000 0.00001 0.21686 D91 0.22989 0.00000 0.00001 0.00000 0.00001 0.22990 D92 -2.91007 0.00000 0.00001 0.00000 0.00001 -2.91006 D93 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13066 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 -0.00000 -0.00000 -0.00000 3.12349 D112 -0.01140 -0.00000 -0.00000 0.00000 -0.00000 -0.01140 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13381 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00320 -0.00000 0.00000 -0.00000 0.00000 0.00320 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.038259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701217 2.596202 2 9 0 -3.549688 -1.000002 1.766473 3 9 0 -6.991844 -0.956903 -1.399050 4 8 0 -0.814829 0.236560 -1.265590 5 7 0 -2.119274 2.019133 0.700723 6 7 0 1.555796 -1.052661 0.249851 7 7 0 -1.848999 2.725781 -0.421537 8 7 0 -3.658865 3.572135 0.623521 9 7 0 8.633230 0.990150 -1.670531 10 6 0 -1.514163 -0.222338 -0.134552 11 6 0 -0.878701 -1.580813 0.288843 12 6 0 -1.367258 0.817530 1.004082 13 6 0 -2.998764 -0.433020 -0.467697 14 6 0 -0.818944 -2.561823 -0.886531 15 6 0 0.489521 -1.408343 0.897824 16 6 0 -3.943041 -0.806186 0.487303 17 6 0 -3.470911 -0.247403 -1.767013 18 6 0 2.659053 -0.984230 1.074820 19 6 0 -5.286129 -0.988518 0.208100 20 6 0 -4.810063 -0.419719 -2.100293 21 6 0 -3.203885 2.529745 1.300546 22 6 0 2.417614 -1.300302 2.383227 23 6 0 -5.695382 -0.787374 -1.100699 24 6 0 3.954111 -0.573982 0.498412 25 6 0 -2.799347 3.644592 -0.421941 26 6 0 5.152287 -0.726529 1.207353 27 6 0 3.990571 -0.017099 -0.785855 28 6 0 6.357728 -0.323873 0.655587 29 6 0 5.190614 0.387057 -1.349195 30 6 0 6.379811 0.236040 -0.627281 31 6 0 7.626019 0.652810 -1.204360 32 1 0 -1.530174 -1.997608 1.061707 33 1 0 -0.313118 1.081641 1.107632 34 1 0 -1.735311 0.429373 1.952650 35 1 0 -0.160343 -2.178840 -1.666820 36 1 0 -1.815104 -2.714632 -1.308441 37 1 0 -0.436370 -3.527030 -0.546663 38 1 0 -1.012762 1.183357 -1.366043 39 1 0 -2.758116 0.033494 -2.532426 40 1 0 -5.983028 -1.275059 0.985213 41 1 0 -5.163961 -0.273193 -3.113418 42 1 0 -3.613245 2.120622 2.212766 43 1 0 3.102528 -1.307116 3.218092 44 1 0 -2.866966 4.390562 -1.200558 45 1 0 5.152783 -1.174084 2.194933 46 1 0 3.064300 0.097019 -1.336205 47 1 0 7.280721 -0.446776 1.210523 48 1 0 5.210287 0.819890 -2.342909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755395 4.676627 0.000000 4 O 4.599851 4.266373 6.292669 0.000000 5 N 5.073714 3.506719 6.083402 2.957284 0.000000 6 N 2.560113 5.326245 8.705757 3.094918 4.810961 7 N 5.960596 4.643402 6.400511 2.824563 1.353465 8 N 7.159224 4.714096 5.975930 4.773190 2.188177 9 N 9.348029 12.813945 15.748259 9.486712 11.058842 10 C 3.851044 2.891715 5.669527 1.406735 2.467395 11 C 2.834481 3.107234 6.372501 2.392318 3.829919 12 C 3.663037 2.940691 6.368644 2.407096 1.449622 13 C 5.014804 2.369915 4.133590 2.419616 2.855129 14 C 3.920878 4.115176 6.398682 2.823942 5.019501 15 C 1.745042 4.151686 7.839021 3.014531 4.311873 16 C 5.234249 1.352246 3.588348 3.734389 3.369585 17 C 6.251322 3.613604 3.610506 2.745982 3.613009 18 C 2.534342 6.247167 9.962961 4.362992 5.656195 19 C 6.542591 2.333214 2.343800 4.864679 4.395181 20 C 7.400047 4.108181 2.353821 4.133924 4.586288 21 C 5.942864 3.577119 5.813189 4.189432 1.340483 22 C 1.715557 6.006601 10.146992 5.111213 5.867949 23 C 7.497708 3.587463 1.341106 4.989532 4.889801 24 C 3.981610 7.622104 11.115796 5.148929 6.606904 25 C 7.097795 5.188875 6.301233 4.032956 2.089256 26 C 4.705624 8.724206 12.422815 6.530656 7.789155 27 C 4.968945 8.020971 11.039596 4.835944 6.609566 28 C 6.079612 9.992403 13.521588 7.446515 8.794958 29 C 6.287204 9.382121 12.256467 6.007910 7.765326 30 C 6.759437 10.288479 13.446929 7.222900 8.785070 31 C 8.190472 11.681355 14.707515 8.451327 10.023318 32 H 2.775273 2.360159 6.080151 3.304472 4.075728 33 H 3.334460 3.904189 7.419198 2.568668 2.075251 34 H 3.346071 2.317269 6.386454 3.352839 2.059632 35 H 4.387987 4.966369 6.945088 2.534461 5.202465 36 H 4.787584 3.924772 5.467765 3.116396 5.151484 37 H 3.827557 4.629171 7.092698 3.850286 5.928581 38 H 5.212891 4.584288 6.350687 0.972467 2.488857 39 H 6.458467 4.491685 4.493315 2.328620 3.847614 40 H 6.949003 2.570441 2.608380 5.836213 5.085394 41 H 8.352868 5.191095 2.597628 4.752817 5.391897 42 H 5.822959 3.153016 5.825059 4.845594 2.128032 43 H 2.452440 6.815680 11.105719 6.150774 6.683434 44 H 8.043840 6.190926 6.756434 4.633706 3.130110 45 H 4.439281 8.714750 12.667116 7.041131 8.081590 46 H 4.898213 7.387483 10.111416 3.882281 5.891777 47 H 6.780240 10.858770 14.518134 8.493292 9.731418 48 H 7.108255 9.845618 12.366886 6.148408 8.026478 6 7 8 9 10 6 N 0.000000 7 N 5.130304 0.000000 8 N 6.980048 2.254789 0.000000 9 N 7.612556 10.698109 12.768121 0.000000 10 C 3.203413 2.980920 4.424076 10.334357 0.000000 11 C 2.491434 4.471339 5.864657 10.046185 1.558374 12 C 3.551158 2.430202 3.603351 10.353410 1.548997 13 C 4.652187 3.361862 4.203304 11.780301 1.536038 14 C 3.034522 5.407031 6.926099 10.127919 2.553819 15 C 1.297429 4.929540 6.487643 8.869566 2.546990 16 C 5.509478 4.205448 4.389648 12.885871 2.574302 17 C 5.475762 3.644273 4.509862 12.167624 2.548416 18 C 1.379286 6.027089 7.802578 6.864832 4.411212 19 C 6.842354 5.099640 4.860054 14.184250 3.864217 20 C 6.815274 4.634684 4.967829 13.523851 3.842662 21 C 6.049146 2.199935 1.323611 12.301014 3.533926 22 C 2.314163 6.502310 7.985037 7.766145 4.791669 23 C 7.380647 5.253397 5.111327 14.449686 4.328429 24 C 2.458217 6.738756 8.669680 5.389339 5.516006 25 C 6.440712 1.321883 1.355364 11.802917 4.085026 26 C 3.736030 7.974317 9.821190 4.831787 6.818832 27 C 2.841338 6.461942 8.566377 4.832337 5.546928 28 C 4.873839 8.821053 10.747654 3.509329 7.912099 29 C 4.223936 7.475716 9.609870 3.509784 6.841108 30 C 5.069638 8.599678 10.652186 2.595178 7.922608 31 C 6.470778 9.730673 11.798823 1.159995 9.244095 32 H 3.327949 4.961055 5.978744 10.940137 2.140765 33 H 2.963760 2.720383 4.198923 9.368228 2.164692 34 H 3.990906 3.305023 3.917091 10.997661 2.197736 35 H 2.808387 5.334566 7.110488 9.347161 2.829942 36 H 4.068586 5.512335 6.830474 11.091628 2.771301 37 H 3.275006 6.411617 7.883652 10.194392 3.500352 38 H 3.769400 1.992601 4.082461 9.652730 1.934929 39 H 5.246965 3.539881 4.826317 11.463892 2.713424 40 H 7.577868 5.922487 5.387750 15.027279 4.725764 41 H 7.554753 5.218145 5.569253 13.929840 4.711397 42 H 6.375088 3.227743 2.152829 12.897058 3.924985 43 H 3.356721 7.350427 8.732430 7.730765 5.807822 44 H 7.161927 2.101101 2.150392 12.001591 4.923951 45 H 4.091014 8.430884 10.131193 5.633758 7.126043 46 H 2.472432 5.646903 7.817794 5.649994 4.744290 47 H 5.836501 9.802068 11.669223 3.492064 8.899976 48 H 4.856352 7.560266 9.748663 3.492508 7.154112 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528205 0.000000 14 C 1.532140 3.910894 3.075522 0.000000 15 C 1.507526 2.900591 3.870921 2.495299 0.000000 16 C 3.166957 3.088394 1.393893 3.837924 4.492074 17 C 3.567083 3.638462 1.394848 3.628321 4.912653 18 C 3.672788 4.411635 5.890168 4.293269 2.217671 19 C 4.447781 4.387818 2.448943 4.860992 5.831818 20 C 4.744651 4.798003 2.438515 4.689441 6.168604 21 C 4.829774 2.528393 3.456405 6.032853 5.414053 22 C 3.915460 4.551100 6.181997 4.770541 2.436316 23 C 5.075509 5.073311 2.792492 5.193668 6.529374 24 C 4.941022 5.523493 7.021090 5.352722 3.585955 25 C 5.612393 3.475154 4.082742 6.531265 6.171757 26 C 6.160055 6.702977 8.326558 6.588494 4.722506 27 C 5.225896 5.710237 7.008924 5.442168 4.126462 28 C 7.353932 7.816628 9.424310 7.674058 5.972488 29 C 6.587281 6.980609 8.277407 6.710047 5.511155 30 C 7.538318 7.938297 9.403764 7.727698 6.302814 31 C 8.919024 9.261932 10.705499 9.041697 7.719918 32 H 1.093368 2.820437 2.635103 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184181 2.624551 34 H 2.746430 1.088995 2.863234 4.224680 3.072415 35 H 2.167554 4.191490 3.541527 1.090542 2.755610 36 H 2.171109 4.245527 2.704376 1.092563 3.447506 37 H 2.163675 4.706014 4.018084 1.092474 2.726290 38 H 3.224477 2.424249 2.713651 3.780723 3.754844 39 H 3.754696 3.880217 2.130412 3.633872 4.938892 40 H 5.160675 5.067999 3.424297 5.641537 6.474510 41 H 5.625718 5.706000 3.422495 5.392219 7.024279 42 H 4.987969 2.864162 3.752806 6.272085 5.569143 43 H 4.950312 5.421711 7.181562 5.813790 3.495954 44 H 6.467521 4.458264 4.880717 7.254561 7.021147 45 H 6.338565 6.920663 8.607350 6.861687 4.845965 46 H 4.582921 5.063081 6.147844 4.727709 3.726458 47 H 8.289252 8.742347 10.415585 8.629926 6.866060 48 H 7.054451 7.380139 8.513209 7.064606 6.144348 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630575 6.796719 0.000000 19 C 1.383866 2.783045 7.992317 0.000000 20 C 2.756217 1.390718 8.135583 2.424634 0.000000 21 C 3.512286 4.146538 6.839081 4.231708 4.779629 22 C 6.655570 7.280647 1.367525 8.010995 8.550830 23 C 2.364911 2.384075 8.635289 1.385967 1.384972 24 C 7.900573 7.769798 1.475712 9.254089 9.142637 25 C 4.684462 4.172271 7.311663 5.295918 4.835129 26 C 9.124134 9.134329 2.510018 10.489408 10.501575 27 C 8.073772 7.529238 2.484028 9.380233 8.907357 28 C 10.313428 10.123092 3.780480 11.671393 11.503201 29 C 9.392562 8.694776 3.763652 10.680802 10.061241 30 C 10.435028 9.928214 4.269690 11.759744 11.305444 31 C 11.782765 11.147593 5.704850 13.092462 12.514358 32 H 2.751610 3.851147 4.310073 3.981722 4.821374 33 H 4.138241 4.472315 3.619765 5.461278 5.724280 34 H 2.923683 4.160075 4.698861 4.202639 5.157654 35 H 4.564344 3.834104 4.110069 5.586222 4.990221 36 H 3.375645 3.006527 5.356520 4.162617 3.855312 37 H 4.557283 4.631809 4.321652 5.525747 5.585548 38 H 3.997462 2.872342 4.913091 5.045457 4.186702 39 H 3.350802 1.082976 6.587390 3.865986 2.145374 40 H 2.151581 3.865431 8.647437 1.082440 3.409956 41 H 3.839260 2.163305 8.902048 3.399868 1.083115 42 H 3.413531 4.633189 7.090610 4.060047 5.146667 43 H 7.572858 8.317714 2.212361 8.918022 9.575061 44 H 5.568932 4.711300 8.037576 6.063924 5.265354 45 H 9.262039 9.535400 2.740326 10.627926 10.875492 46 H 7.296835 6.558446 2.673269 8.561130 7.928206 47 H 11.252780 11.158094 4.654792 12.618401 12.535920 48 H 9.717904 8.765500 4.630823 10.952294 10.099650 21 22 23 24 25 21 C 0.000000 22 C 6.887868 0.000000 23 C 4.793414 8.844295 0.000000 24 C 7.843051 2.537891 9.783426 0.000000 25 C 2.091290 7.716063 5.337607 8.015773 0.000000 26 C 8.968702 3.031556 11.090660 1.400534 9.218990 27 C 7.911996 3.763494 9.721633 1.400282 7.722914 28 C 9.999179 4.411650 12.189211 2.421701 10.038019 29 C 9.059794 4.946482 10.951984 2.422021 8.678180 30 C 10.041157 5.207928 12.127729 2.794162 9.793740 31 C 11.273166 6.619132 13.399426 4.229345 10.874337 32 H 4.832731 4.221100 4.846610 5.693979 5.970464 33 H 3.238944 3.841574 6.110541 4.617519 3.884540 34 H 2.644526 4.519288 5.146414 5.957436 4.136241 35 H 6.343437 4.880632 5.735271 4.918590 6.513557 36 H 6.019885 5.791774 4.337515 6.413341 6.495717 37 H 6.910562 4.657016 5.955660 5.393422 7.551913 38 H 3.704656 5.656241 5.087349 5.588762 3.184477 39 H 4.595830 7.261600 3.369154 7.389790 4.182807 40 H 4.722246 8.516212 2.161390 9.973726 6.026514 41 H 5.584035 9.420634 2.144255 9.811984 5.308906 42 H 1.080325 6.935636 4.875530 8.213694 3.150650 43 H 7.626883 1.079885 9.814546 2.942676 8.520645 44 H 3.135550 8.553142 5.900926 8.605829 1.080411 45 H 9.184344 2.744546 11.344312 2.162203 9.659401 46 H 7.222241 4.025529 8.807363 2.146585 6.914008 47 H 10.899301 5.074795 13.184726 3.404353 11.000546 48 H 9.327201 5.884777 11.093242 3.404991 8.707658 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454139 1.435183 32 H 6.803833 6.149351 8.073743 7.527819 8.391050 33 H 5.757610 4.828484 6.832277 6.067084 6.965649 34 H 7.023573 6.362740 8.230859 7.672835 8.517548 35 H 6.212416 4.762279 7.163779 5.942848 7.048822 36 H 7.669832 6.423056 8.738898 7.661738 8.736537 37 H 6.492493 5.654612 7.606930 6.901238 7.786367 38 H 6.948227 5.177939 7.789920 6.254298 7.489547 39 H 8.782828 6.971215 9.663838 8.044088 9.336612 40 H 11.151030 10.207439 12.381747 11.535266 12.558795 41 H 11.193728 9.449264 12.122595 10.524525 11.819428 42 H 9.271012 8.448644 10.383673 9.654053 10.558347 43 H 2.929448 4.299344 4.257879 5.300041 5.282879 44 H 9.812802 8.162430 10.524551 8.998597 10.153403 45 H 1.084260 3.402124 2.131745 3.872911 3.385105 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280042 3.311360 0.000000 34 H 9.881859 2.593472 1.778241 0.000000 35 H 8.298165 3.058454 4.283883 4.731158 0.000000 36 H 10.024236 2.492571 4.743950 4.530546 1.775879 37 H 9.105259 2.474347 4.898136 4.856639 1.774418 38 H 8.656567 4.034875 2.572725 3.479121 3.481587 39 H 10.487019 4.307088 4.508508 4.617224 3.520245 40 H 13.918228 4.511744 6.141408 4.678047 6.461715 41 H 12.964782 5.797386 6.571417 6.157458 5.546200 42 H 11.838592 4.756463 3.632030 2.540595 6.742336 43 H 6.622791 5.156423 4.671920 5.293526 5.938736 44 H 11.138831 6.907501 4.774813 5.187907 7.120411 45 H 4.583626 6.828199 6.012203 7.076412 6.644695 46 H 4.597343 5.589869 4.283547 5.827803 3.960702 47 H 2.675814 8.947575 7.746808 9.088851 8.163858 48 H 2.675812 8.059995 6.517880 8.175920 6.188146 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980124 4.815740 0.000000 39 H 3.152714 4.691598 2.393511 0.000000 40 H 4.970392 6.179275 6.022935 4.948348 0.000000 41 H 4.520333 6.286956 4.733636 2.493933 4.298068 42 H 6.245950 7.042937 4.522040 5.253969 4.318960 43 H 6.830352 5.623628 6.644724 8.319425 9.355966 44 H 7.183442 8.308047 3.708319 4.557386 6.825445 45 H 7.949740 6.655173 7.500134 9.294540 11.201780 46 H 5.631584 5.100177 4.219414 5.944368 9.440642 47 H 9.706822 8.492888 8.836169 10.724671 13.291495 48 H 7.932156 7.348942 6.309732 8.009356 11.864043 41 42 43 44 45 41 H 0.000000 42 H 6.041797 0.000000 43 H 10.463836 7.606686 0.000000 44 H 5.539479 4.166573 9.360709 0.000000 45 H 11.637242 9.364755 2.295233 10.334942 0.000000 46 H 8.426139 7.828139 4.765992 7.323444 4.294927 47 H 13.175610 11.237193 4.714638 11.497335 2.454824 48 H 10.460093 10.015029 6.315975 8.904869 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833782 0.0627170 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9232204537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8811037584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2066 86. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1296 819. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000003324 -0.000002256 2 9 0.000000371 -0.000002245 -0.000000340 3 9 -0.000000327 0.000001995 0.000000470 4 8 -0.000000377 0.000001381 0.000000559 5 7 0.000000323 -0.000000778 0.000003523 6 7 -0.000000058 -0.000000410 -0.000001595 7 7 -0.000000260 0.000000544 0.000004166 8 7 0.000000162 -0.000000785 0.000005567 9 7 -0.000000425 0.000001894 -0.000000537 10 6 0.000000065 0.000000180 0.000000191 11 6 0.000000034 -0.000000407 -0.000001788 12 6 0.000000279 -0.000001320 0.000001570 13 6 -0.000000024 0.000000626 0.000000167 14 6 -0.000000265 0.000001186 -0.000003061 15 6 0.000000264 -0.000001318 -0.000001951 16 6 0.000000095 -0.000000570 -0.000000060 17 6 -0.000000376 0.000002367 0.000000622 18 6 0.000000173 -0.000001428 -0.000001827 19 6 0.000000015 -0.000000154 0.000000027 20 6 -0.000000487 0.000002861 0.000000673 21 6 0.000000342 -0.000001750 0.000004028 22 6 0.000000554 -0.000003382 -0.000002146 23 6 -0.000000273 0.000001583 0.000000412 24 6 0.000000150 -0.000000780 -0.000001530 25 6 0.000000174 0.000000860 0.000005655 26 6 0.000000260 -0.000001779 -0.000002030 27 6 -0.000000177 0.000000898 -0.000000833 28 6 0.000000133 -0.000001108 -0.000001705 29 6 -0.000000368 0.000001606 -0.000000626 30 6 -0.000000223 0.000000581 -0.000000988 31 6 -0.000000011 0.000001438 -0.000000890 32 1 0.000000201 -0.000001377 -0.000002174 33 1 0.000000307 -0.000001523 0.000001638 34 1 0.000000472 -0.000002515 0.000001077 35 1 -0.000000437 0.000002167 -0.000002728 36 1 -0.000000380 0.000001739 -0.000003052 37 1 -0.000000213 0.000000694 -0.000004441 38 1 -0.000000341 0.000001826 0.000001895 39 1 -0.000000516 0.000003416 0.000000792 40 1 0.000000202 -0.000001160 -0.000000182 41 1 -0.000000709 0.000004204 0.000000945 42 1 0.000000584 -0.000002873 0.000003723 43 1 0.000000732 -0.000004381 -0.000002316 44 1 -0.000000135 0.000001655 0.000006596 45 1 0.000000476 -0.000003068 -0.000002614 46 1 -0.000000295 0.000001641 -0.000000461 47 1 0.000000289 -0.000001824 -0.000002148 48 1 -0.000000499 0.000002912 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006596 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000075 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -2.86D-11 DEPred=-1.04D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-8.67375566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64663 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 -0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A14 1.92108 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25128 0.00000 0.00000 0.00000 0.00000 2.25128 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07406 0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12250 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84318 -0.00000 0.00000 0.00000 0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 0.00000 0.00000 -0.75743 D7 1.35575 0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00001 0.00001 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02795 D11 1.05842 -0.00000 0.00000 -0.00001 -0.00001 1.05840 D12 3.12154 -0.00000 0.00000 -0.00002 -0.00002 3.12153 D13 1.97338 -0.00000 0.00000 -0.00002 -0.00002 1.97336 D14 -2.22345 -0.00000 0.00000 -0.00002 -0.00002 -2.22347 D15 -0.16032 -0.00000 0.00000 -0.00002 -0.00002 -0.16034 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00001 -0.00001 -0.00076 D25 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13411 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92119 0.00000 0.00000 -0.00000 -0.00000 -0.92120 D31 1.25050 0.00000 0.00000 -0.00000 -0.00000 1.25049 D32 -2.98703 0.00000 0.00000 -0.00000 -0.00000 -2.98704 D33 -2.99200 -0.00000 0.00000 -0.00001 -0.00001 -2.99201 D34 -0.82031 -0.00000 0.00000 -0.00001 -0.00001 -0.82032 D35 1.22534 -0.00000 0.00000 -0.00001 -0.00001 1.22534 D36 1.17484 -0.00000 0.00000 -0.00001 -0.00001 1.17483 D37 -2.93666 -0.00000 0.00000 -0.00001 -0.00001 -2.93667 D38 -0.89101 -0.00000 0.00000 -0.00001 -0.00001 -0.89101 D39 1.23015 0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 -0.00001 -0.00001 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 -0.00000 -0.00000 1.20079 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88804 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97219 D47 1.20381 0.00000 0.00000 -0.00000 -0.00000 1.20380 D48 -3.07156 -0.00000 0.00000 0.00000 0.00000 -3.07156 D49 0.06358 -0.00000 0.00000 0.00000 0.00000 0.06358 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99929 D52 -0.96994 0.00000 0.00000 0.00000 0.00000 -0.96994 D53 2.16520 0.00000 0.00000 0.00000 0.00000 2.16520 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07254 0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03103 D63 1.92997 -0.00000 0.00000 -0.00000 -0.00000 1.92996 D64 -1.22230 -0.00000 0.00000 -0.00000 -0.00000 -1.22230 D65 -2.17099 -0.00000 0.00000 -0.00000 -0.00000 -2.17099 D66 0.95993 -0.00000 0.00000 -0.00000 -0.00000 0.95993 D67 -0.10478 -0.00000 0.00000 -0.00000 -0.00000 -0.10478 D68 3.02614 -0.00000 0.00000 -0.00000 -0.00000 3.02614 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92636 0.00000 0.00000 -0.00001 -0.00001 -2.92636 D90 0.21686 -0.00000 0.00000 -0.00001 -0.00001 0.21686 D91 0.22990 -0.00000 0.00000 -0.00001 -0.00001 0.22989 D92 -2.91006 -0.00000 0.00000 -0.00001 -0.00001 -2.91007 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12349 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01140 -0.00000 0.00000 0.00000 0.00000 -0.01140 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13381 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.373825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701211 2.596208 2 9 0 -3.549701 -0.999999 1.766472 3 9 0 -6.991836 -0.956910 -1.399075 4 8 0 -0.814828 0.236560 -1.265580 5 7 0 -2.119274 2.019135 0.700735 6 7 0 1.555795 -1.052662 0.249854 7 7 0 -1.848980 2.725796 -0.421512 8 7 0 -3.658865 3.572137 0.623522 9 7 0 8.633223 0.990146 -1.670549 10 6 0 -1.514164 -0.222338 -0.134544 11 6 0 -0.878703 -1.580813 0.288851 12 6 0 -1.367264 0.817528 1.004093 13 6 0 -2.998763 -0.433022 -0.467696 14 6 0 -0.818947 -2.561823 -0.886523 15 6 0 0.489521 -1.408343 0.897829 16 6 0 -3.943046 -0.806186 0.487298 17 6 0 -3.470902 -0.247407 -1.767016 18 6 0 2.659053 -0.984229 1.074820 19 6 0 -5.286132 -0.988520 0.208088 20 6 0 -4.810052 -0.419725 -2.100304 21 6 0 -3.203899 2.529738 1.300543 22 6 0 2.417617 -1.300300 2.383228 23 6 0 -5.695377 -0.787379 -1.100715 24 6 0 3.954109 -0.573981 0.498408 25 6 0 -2.799326 3.644609 -0.421921 26 6 0 5.152286 -0.726517 1.207352 27 6 0 3.990568 -0.017110 -0.785864 28 6 0 6.357726 -0.323862 0.655582 29 6 0 5.190609 0.387045 -1.349208 30 6 0 6.379807 0.236039 -0.627291 31 6 0 7.626014 0.652809 -1.204374 32 1 0 -1.530174 -1.997608 1.061716 33 1 0 -0.313124 1.081635 1.107651 34 1 0 -1.735323 0.429369 1.952657 35 1 0 -0.160349 -2.178840 -1.666814 36 1 0 -1.815109 -2.714635 -1.308430 37 1 0 -0.436370 -3.527031 -0.546656 38 1 0 -1.012757 1.183358 -1.366031 39 1 0 -2.758102 0.033490 -2.532424 40 1 0 -5.983036 -1.275059 0.985196 41 1 0 -5.163943 -0.273202 -3.113432 42 1 0 -3.613275 2.120604 2.212749 43 1 0 3.102532 -1.307113 3.218091 44 1 0 -2.866930 4.390590 -1.200528 45 1 0 5.152783 -1.174062 2.194936 46 1 0 3.064297 0.097000 -1.336215 47 1 0 7.280719 -0.446756 1.210520 48 1 0 5.210281 0.819869 -2.342925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447629 0.000000 3 F 8.755403 4.676627 0.000000 4 O 4.599846 4.266374 6.292664 0.000000 5 N 5.073709 3.506720 6.083413 2.957287 0.000000 6 N 2.560113 5.326255 8.705753 3.094913 4.810962 7 N 5.960586 4.643411 6.400541 2.824573 1.353465 8 N 7.159223 4.714094 5.975941 4.773189 2.188177 9 N 9.348030 12.813955 15.748245 9.486705 11.058843 10 C 3.851042 2.891717 5.669526 1.406734 2.467397 11 C 2.834481 3.107241 6.372500 2.392317 3.829921 12 C 3.663033 2.940690 6.368647 2.407098 1.449622 13 C 5.014806 2.369916 4.133590 2.419614 2.855136 14 C 3.920881 4.115179 6.398673 2.823943 5.019504 15 C 1.745042 4.151698 7.839022 3.014526 4.311874 16 C 5.234258 1.352246 3.588348 3.734388 3.369590 17 C 6.251320 3.613605 3.610506 2.745977 3.613019 18 C 2.534342 6.247180 9.962959 4.362986 5.656195 19 C 6.542602 2.333214 2.343800 4.864677 4.395188 20 C 7.400049 4.108181 2.353821 4.133919 4.586299 21 C 5.942867 3.577109 5.813185 4.189428 1.340483 22 C 1.715557 6.006618 10.146997 5.111207 5.867947 23 C 7.497715 3.587463 1.341106 4.989528 4.889811 24 C 3.981611 7.622116 11.115791 5.148922 6.606904 25 C 7.097787 5.188883 6.301266 4.032963 2.089257 26 C 4.705624 8.724219 12.422812 6.530648 7.789149 27 C 4.968945 8.020982 11.039586 4.835939 6.609572 28 C 6.079612 9.992415 13.521582 7.446507 8.794953 29 C 6.287205 9.382131 12.256455 6.007905 7.765332 30 C 6.759438 10.288490 13.446919 7.222894 8.785071 31 C 8.190473 11.681366 14.707503 8.451321 10.023319 32 H 2.775275 2.360169 6.080156 3.304472 4.075729 33 H 3.334447 3.904188 7.419201 2.568673 2.075250 34 H 3.346075 2.317267 6.386455 3.352840 2.059632 35 H 4.387990 4.966370 6.945072 2.534460 5.202467 36 H 4.787586 3.924769 5.467753 3.116400 5.151489 37 H 3.827560 4.629177 7.092691 3.850285 5.928583 38 H 5.212883 4.584289 6.350687 0.972467 2.488860 39 H 6.458461 4.491685 4.493315 2.328614 3.847624 40 H 6.949018 2.570441 2.608380 5.836211 5.085399 41 H 8.352867 5.191096 2.597628 4.752811 5.391909 42 H 5.822968 3.152993 5.825036 4.845585 2.128032 43 H 2.452440 6.815697 11.105726 6.150768 6.683432 44 H 8.043829 6.190938 6.756481 4.633715 3.130111 45 H 4.439281 8.714764 12.667117 7.041122 8.081581 46 H 4.898213 7.387492 10.111404 3.882277 5.891789 47 H 6.780240 10.858783 14.518129 8.493284 9.731411 48 H 7.108255 9.845627 12.366870 6.148404 8.026487 6 7 8 9 10 6 N 0.000000 7 N 5.130299 0.000000 8 N 6.980048 2.254789 0.000000 9 N 7.612556 10.698092 12.768120 0.000000 10 C 3.203412 2.980931 4.424076 10.334356 0.000000 11 C 2.491434 4.471346 5.864658 10.046184 1.558374 12 C 3.551163 2.430203 3.603352 10.353417 1.548998 13 C 4.652185 3.361883 4.203307 11.780296 1.536037 14 C 3.034521 5.407044 6.926099 10.127918 2.553819 15 C 1.297429 4.929538 6.487644 8.869567 2.546989 16 C 5.509481 4.205466 4.389651 12.885871 2.574303 17 C 5.475753 3.644303 4.509870 12.167609 2.548414 18 C 1.379286 6.027077 7.802578 6.864833 4.411210 19 C 6.842355 5.099662 4.860059 14.184247 3.864217 20 C 6.815266 4.634716 4.967839 13.523834 3.842661 21 C 6.049150 2.199935 1.323611 12.301024 3.533921 22 C 2.314163 6.502297 7.985038 7.766146 4.791667 23 C 7.380644 5.253426 5.111336 14.449675 4.328429 24 C 2.458217 6.738741 8.669679 5.389339 5.516004 25 C 6.440707 1.321883 1.355364 11.802899 4.085035 26 C 3.736030 7.974295 9.821185 4.831788 6.818830 27 C 2.841337 6.461935 8.566381 4.832338 5.546928 28 C 4.873839 8.821030 10.747648 3.509329 7.912096 29 C 4.223935 7.475707 9.609874 3.509784 6.841107 30 C 5.069638 8.599662 10.652184 2.595178 7.922607 31 C 6.470778 9.730656 11.798821 1.159995 9.244094 32 H 3.327949 4.961063 5.978746 10.940137 2.140765 33 H 2.963764 2.720378 4.198924 9.368239 2.164692 34 H 3.990916 3.305023 3.917092 10.997675 2.197735 35 H 2.808387 5.334576 7.110485 9.347160 2.829941 36 H 4.068586 5.512355 6.830474 11.091627 2.771303 37 H 3.275004 6.411627 7.883653 10.194388 3.500353 38 H 3.769393 1.992611 4.082460 9.652720 1.934929 39 H 5.246951 3.539910 4.826324 11.463870 2.713422 40 H 7.577872 5.922506 5.387754 15.027281 4.725764 41 H 7.554741 5.218180 5.569266 13.929815 4.711395 42 H 6.375096 3.227743 2.152829 12.897080 3.924975 43 H 3.356721 7.350411 8.732432 7.730767 5.807821 44 H 7.161919 2.101102 2.150392 12.001561 4.923962 45 H 4.091015 8.430859 10.131184 5.633759 7.126039 46 H 2.472431 5.646905 7.817804 5.649994 4.744291 47 H 5.836502 9.802041 11.669214 3.492065 8.899973 48 H 4.856351 7.560262 9.748670 3.492509 7.154112 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526746 2.528206 0.000000 14 C 1.532140 3.910894 3.075518 0.000000 15 C 1.507526 2.900593 3.870921 2.495299 0.000000 16 C 3.166959 3.088394 1.393893 3.837922 4.492080 17 C 3.567079 3.638464 1.394848 3.628313 4.912649 18 C 3.672788 4.411638 5.890166 4.293268 2.217672 19 C 4.447783 4.387820 2.448943 4.860988 5.831823 20 C 4.744648 4.798006 2.438514 4.689431 6.168600 21 C 4.829771 2.528394 3.456399 6.032847 5.414056 22 C 3.915460 4.551102 6.181998 4.770541 2.436316 23 C 5.075508 5.073313 2.792492 5.193659 6.529375 24 C 4.941022 5.523498 7.021087 5.352721 3.585955 25 C 5.612400 3.475155 4.082762 6.531275 6.171756 26 C 6.160056 6.702978 8.326555 6.588497 4.722507 27 C 5.225894 5.710247 7.008920 5.442163 4.126461 28 C 7.353932 7.816630 9.424306 7.674060 5.972488 29 C 6.587279 6.980619 8.277402 6.710043 5.511155 30 C 7.538318 7.938303 9.403759 7.727697 6.302814 31 C 8.919024 9.261938 10.705494 9.041695 7.719918 32 H 1.093368 2.820435 2.635106 2.149376 2.110275 33 H 2.842349 1.091645 3.462450 4.184182 2.624548 34 H 2.746431 1.088995 2.863233 4.224680 3.072422 35 H 2.167554 4.191492 3.541519 1.090542 2.755610 36 H 2.171109 4.245527 2.704372 1.092563 3.447506 37 H 2.163675 4.706015 4.018082 1.092474 2.726289 38 H 3.224476 2.424251 2.713652 3.780724 3.754838 39 H 3.754691 3.880219 2.130412 3.633863 4.938883 40 H 5.160678 5.068000 3.424296 5.641534 6.474518 41 H 5.625714 5.706003 3.422494 5.392207 7.024273 42 H 4.987961 2.864162 3.752787 6.272071 5.569148 43 H 4.950312 5.421712 7.181564 5.813790 3.495954 44 H 6.467531 4.458265 4.880743 7.254577 7.021145 45 H 6.338566 6.920661 8.607348 6.861693 4.845966 46 H 4.582918 5.063095 6.147840 4.727700 3.726457 47 H 8.289253 8.742347 10.415581 8.629930 6.866061 48 H 7.054449 7.380152 8.513203 7.064599 6.144347 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630580 6.796711 0.000000 19 C 1.383866 2.783045 7.992322 0.000000 20 C 2.756217 1.390718 8.135576 2.424634 0.000000 21 C 3.512278 4.146534 6.839087 4.231701 4.779625 22 C 6.655579 7.280643 1.367525 8.011005 8.550828 23 C 2.364911 2.384075 8.635288 1.385967 1.384972 24 C 7.900577 7.769787 1.475712 9.254091 9.142626 25 C 4.684480 4.172300 7.311653 5.295942 4.835163 26 C 9.124138 9.134319 2.510018 10.489411 10.501565 27 C 8.073773 7.529225 2.484028 9.380231 8.907342 28 C 10.313431 10.123080 3.780480 11.671395 11.503189 29 C 9.392562 8.694761 3.763653 10.680799 10.061225 30 C 10.435030 9.928200 4.269690 11.759743 11.305429 31 C 11.782766 11.147578 5.704850 13.092461 12.514341 32 H 2.751617 3.851149 4.310073 3.981729 4.821377 33 H 4.138242 4.472317 3.619766 5.461279 5.724283 34 H 2.923682 4.160075 4.698872 4.202639 5.157655 35 H 4.564338 3.834089 4.110070 5.586213 4.990204 36 H 3.375639 3.006520 5.356520 4.162608 3.855302 37 H 4.557284 4.631802 4.321651 5.525746 5.585540 38 H 3.997463 2.872343 4.913082 5.045457 4.186702 39 H 3.350802 1.082976 6.587376 3.865986 2.145374 40 H 2.151581 3.865431 8.647445 1.082440 3.409956 41 H 3.839260 2.163305 8.902037 3.399868 1.083115 42 H 3.413507 4.633171 7.090625 4.060021 5.146647 43 H 7.572868 8.317710 2.212361 8.918033 9.575059 44 H 5.568956 4.711339 8.037560 6.063956 5.265402 45 H 9.262045 9.535391 2.740326 10.627932 10.875485 46 H 7.296835 6.558432 2.673269 8.561127 7.928190 47 H 11.252784 11.158082 4.654792 12.618404 12.535909 48 H 9.717903 8.765483 4.630823 10.952289 10.099630 21 22 23 24 25 21 C 0.000000 22 C 6.887876 0.000000 23 C 4.793409 8.844299 0.000000 24 C 7.843059 2.537892 9.783421 0.000000 25 C 2.091291 7.716053 5.337639 8.015759 0.000000 26 C 8.968707 3.031555 11.090657 1.400534 9.218970 27 C 7.912008 3.763495 9.721624 1.400282 7.722907 28 C 9.999184 4.411650 12.189205 2.421701 10.037997 29 C 9.059805 4.946483 10.951973 2.422021 8.678171 30 C 10.041166 5.207928 12.127720 2.794162 9.793723 31 C 11.273175 6.619133 13.399416 4.229345 10.874319 32 H 4.832728 4.221100 4.846615 5.693979 5.970472 33 H 3.238949 3.841569 6.110544 4.617523 3.884537 34 H 2.644526 4.519298 5.146415 5.957449 4.136242 35 H 6.343430 4.880633 5.735257 4.918590 6.513564 36 H 6.019877 5.791774 4.337504 6.413341 6.495734 37 H 6.910557 4.657016 5.955655 5.393420 7.551922 38 H 3.704653 5.656232 5.087349 5.588751 3.184483 39 H 4.595827 7.261590 3.369154 7.389773 4.182835 40 H 4.722238 8.516225 2.161390 9.973732 6.026535 41 H 5.584032 9.420629 2.144255 9.811969 5.308944 42 H 1.080325 6.935654 4.875506 8.213711 3.150650 43 H 7.626892 1.079885 9.814551 2.942676 8.520632 44 H 3.135550 8.553126 5.900969 8.605808 1.080411 45 H 9.184346 2.744545 11.344312 2.162203 9.659377 46 H 7.222256 4.025531 8.807353 2.146585 6.914010 47 H 10.899304 5.074795 13.184722 3.404353 11.000520 48 H 9.327215 5.884779 11.093229 3.404991 8.707653 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788423 0.000000 29 C 2.788814 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453951 2.454140 1.435184 32 H 6.803834 6.149351 8.073744 7.527819 8.391051 33 H 5.757609 4.828498 6.832278 6.067099 6.965657 34 H 7.023582 6.362756 8.230869 7.672851 8.517561 35 H 6.212419 4.762274 7.163781 5.942844 7.048822 36 H 7.669834 6.423052 8.738900 7.661734 8.736537 37 H 6.492496 5.654604 7.606932 6.901230 7.786364 38 H 6.948214 5.177932 7.789907 6.254291 7.489537 39 H 8.782811 6.971196 9.663819 8.044067 9.336591 40 H 11.151037 10.207441 12.381753 11.535266 12.558798 41 H 11.193714 9.449244 12.122577 10.524503 11.819407 42 H 9.271029 8.448664 10.383691 9.654074 10.558367 43 H 2.929446 4.299345 4.257878 5.300043 5.282880 44 H 9.812772 8.162416 10.524518 8.998578 10.153376 45 H 1.084260 3.402124 2.131745 3.872911 3.385105 46 H 3.392287 1.083460 3.871829 2.146043 3.393304 47 H 2.146742 3.872368 1.083962 3.408223 2.157638 48 H 3.872872 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797737 0.000000 33 H 8.280052 3.311354 0.000000 34 H 9.881872 2.593469 1.778240 0.000000 35 H 8.298164 3.058454 4.283887 4.731159 0.000000 36 H 10.024235 2.492570 4.743951 4.530542 1.775879 37 H 9.105256 2.474349 4.898135 4.856639 1.774418 38 H 8.656557 4.034875 2.572729 3.479122 3.481586 39 H 10.486998 4.307088 4.508511 4.617223 3.520228 40 H 13.918230 4.511752 6.141409 4.678046 6.461707 41 H 12.964759 5.797388 6.571420 6.157459 5.546180 42 H 11.838613 4.756454 3.632037 2.540596 6.742323 43 H 6.622792 5.156424 4.671914 5.293537 5.938737 44 H 11.138801 6.907513 4.774808 5.187908 7.120422 45 H 4.583626 6.828201 6.012196 7.076418 6.644701 46 H 4.597344 5.589868 4.283568 5.827821 3.960692 47 H 2.675814 8.947576 7.746806 9.088860 8.163862 48 H 2.675812 8.059994 6.517899 8.175937 6.188138 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980129 4.815740 0.000000 39 H 3.152711 4.691590 2.393511 0.000000 40 H 4.970384 6.179275 6.022935 4.948349 0.000000 41 H 4.520323 6.286945 4.733637 2.493933 4.298068 42 H 6.245929 7.042926 4.522034 5.253955 4.318933 43 H 6.830352 5.623628 6.644714 8.319415 9.355981 44 H 7.183466 8.308061 3.708327 4.557424 6.825474 45 H 7.949745 6.655180 7.500120 9.294526 11.201791 46 H 5.631577 5.100164 4.219411 5.944348 9.440642 47 H 9.706825 8.492892 8.836155 10.724653 13.291502 48 H 7.932150 7.348932 6.309727 8.009334 11.864041 41 42 43 44 45 41 H 0.000000 42 H 6.041778 0.000000 43 H 10.463831 7.606708 0.000000 44 H 5.539533 4.166573 9.360689 0.000000 45 H 11.637231 9.364769 2.295230 10.334908 0.000000 46 H 8.426119 7.828159 4.765994 7.323440 4.294927 47 H 13.175594 11.237210 4.714637 11.497297 2.454823 48 H 10.460068 10.015050 6.315977 8.904856 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627170 0.0596610 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9227324143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8806157302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3390 3118. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2407 765. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000621 -0.000003679 -0.000002416 2 9 0.000000410 -0.000002266 -0.000000496 3 9 -0.000000346 0.000002022 0.000000498 4 8 -0.000000101 0.000002062 0.000000696 5 7 0.000000106 -0.000001108 0.000002810 6 7 0.000000272 -0.000000353 -0.000001731 7 7 0.000000305 0.000000590 0.000004042 8 7 0.000000375 -0.000000609 0.000005899 9 7 -0.000000224 0.000002001 -0.000000605 10 6 -0.000000171 0.000000213 0.000000218 11 6 0.000000028 -0.000000404 -0.000001814 12 6 0.000000252 -0.000001340 0.000001500 13 6 -0.000000177 0.000000752 0.000000231 14 6 -0.000000274 0.000001112 -0.000003087 15 6 -0.000000003 -0.000001146 -0.000001559 16 6 0.000000004 -0.000000632 0.000000160 17 6 -0.000000406 0.000002415 0.000000583 18 6 0.000000204 -0.000001698 -0.000001806 19 6 0.000000112 -0.000000165 0.000000066 20 6 -0.000000573 0.000002881 0.000000708 21 6 0.000000481 -0.000001434 0.000004482 22 6 0.000000500 -0.000003023 -0.000002128 23 6 -0.000000247 0.000001588 0.000000270 24 6 0.000000096 -0.000000814 -0.000001550 25 6 -0.000000258 0.000000099 0.000005435 26 6 0.000000278 -0.000001805 -0.000002038 27 6 -0.000000188 0.000000926 -0.000000805 28 6 0.000000193 -0.000001052 -0.000001891 29 6 -0.000000169 0.000001648 -0.000000476 30 6 -0.000000004 0.000000682 -0.000001125 31 6 -0.000000625 0.000001171 -0.000000622 32 1 0.000000186 -0.000001397 -0.000002168 33 1 0.000000269 -0.000001434 0.000001572 34 1 0.000000490 -0.000002604 0.000001103 35 1 -0.000000427 0.000002180 -0.000002713 36 1 -0.000000351 0.000001749 -0.000003028 37 1 -0.000000221 0.000000713 -0.000004415 38 1 -0.000000192 0.000001736 0.000001937 39 1 -0.000000678 0.000003336 0.000000796 40 1 0.000000187 -0.000001174 -0.000000196 41 1 -0.000000719 0.000004229 0.000000955 42 1 0.000000571 -0.000002816 0.000003789 43 1 0.000000687 -0.000004352 -0.000002344 44 1 -0.000000181 0.000001575 0.000006516 45 1 0.000000487 -0.000003119 -0.000002655 46 1 -0.000000312 0.000001674 -0.000000448 47 1 0.000000263 -0.000001874 -0.000002177 48 1 -0.000000530 0.000002940 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006516 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001044 RMS 0.000000157 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 3.68D-11 DEPred=-1.37D-11 R=-2.68D+00 Trust test=-2.68D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-4.61547010D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09040 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25128 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00001 -0.00001 -0.00529 D4 3.12250 -0.00000 0.00000 -0.00001 -0.00001 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00002 -0.00002 -2.84320 D6 -0.75743 0.00000 0.00000 -0.00003 -0.00003 -0.75745 D7 1.35576 0.00000 0.00000 -0.00002 -0.00002 1.35573 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00001 -0.00001 0.00982 D10 -1.02795 0.00000 0.00000 0.00004 0.00004 -1.02791 D11 1.05840 0.00000 0.00000 0.00004 0.00004 1.05844 D12 3.12153 0.00000 0.00000 0.00004 0.00004 3.12157 D13 1.97336 0.00000 0.00000 0.00005 0.00005 1.97342 D14 -2.22347 0.00000 0.00000 0.00005 0.00005 -2.22342 D15 -0.16034 0.00000 0.00000 0.00005 0.00005 -0.16029 D16 -0.01600 0.00000 0.00000 0.00001 0.00001 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00001 -0.00001 -3.02903 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00001 0.00001 -3.13797 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00001 0.00001 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13411 0.00000 0.00000 0.00001 0.00001 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00001 -0.00001 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13859 D30 -0.92120 -0.00000 0.00000 0.00002 0.00002 -0.92118 D31 1.25049 -0.00000 0.00000 0.00002 0.00002 1.25051 D32 -2.98704 -0.00000 0.00000 0.00002 0.00002 -2.98702 D33 -2.99201 0.00000 0.00000 0.00002 0.00002 -2.99198 D34 -0.82032 0.00000 0.00000 0.00002 0.00002 -0.82029 D35 1.22534 0.00000 0.00000 0.00002 0.00002 1.22536 D36 1.17483 0.00000 0.00000 0.00002 0.00002 1.17485 D37 -2.93667 0.00000 0.00000 0.00002 0.00002 -2.93664 D38 -0.89101 0.00000 0.00000 0.00002 0.00002 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23016 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 0.00000 0.00000 0.00001 0.00001 -2.99823 D43 1.20079 0.00000 0.00000 0.00001 0.00001 1.20081 D44 -0.90640 0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88804 -0.00000 0.00000 0.00001 0.00001 -0.88803 D46 -2.97219 0.00000 0.00000 0.00001 0.00001 -2.97217 D47 1.20380 -0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07156 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06358 0.00000 0.00000 0.00001 0.00001 0.06359 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00000 0.00000 0.00000 -1.99928 D52 -0.96994 -0.00000 0.00000 0.00000 0.00000 -0.96993 D53 2.16520 -0.00000 0.00000 0.00000 0.00000 2.16521 D54 1.11856 0.00000 0.00000 0.00001 0.00001 1.11856 D55 -0.98382 0.00000 0.00000 0.00001 0.00001 -0.98382 D56 -3.07151 0.00000 0.00000 0.00001 0.00001 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00001 0.00001 -1.07253 D58 3.10827 -0.00000 0.00000 0.00001 0.00001 3.10827 D59 1.02059 -0.00000 0.00000 0.00001 0.00001 1.02059 D60 -3.12415 0.00000 0.00000 0.00001 0.00001 -3.12414 D61 1.05666 0.00000 0.00000 0.00001 0.00001 1.05666 D62 -1.03103 0.00000 0.00000 0.00001 0.00001 -1.03102 D63 1.92996 0.00000 0.00000 0.00002 0.00002 1.92998 D64 -1.22230 0.00000 0.00000 0.00002 0.00002 -1.22228 D65 -2.17099 0.00000 0.00000 0.00002 0.00002 -2.17097 D66 0.95993 0.00000 0.00000 0.00002 0.00002 0.95995 D67 -0.10478 0.00000 0.00000 0.00002 0.00002 -0.10476 D68 3.02614 0.00000 0.00000 0.00002 0.00002 3.02616 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00001 0.00001 0.00302 D86 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92636 0.00000 0.00000 0.00009 0.00009 -2.92627 D90 0.21686 0.00000 0.00000 0.00009 0.00009 0.21694 D91 0.22989 0.00000 0.00000 0.00010 0.00010 0.22999 D92 -2.91007 0.00000 0.00000 0.00010 0.00010 -2.90998 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00001 0.00001 0.02402 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 0.00000 -0.00001 -0.00001 3.12348 D112 -0.01140 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-1.339136D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763206 -1.701238 2.596194 2 9 0 -3.549667 -0.999955 1.766491 3 9 0 -6.991860 -0.956910 -1.398993 4 8 0 -0.814835 0.236533 -1.265624 5 7 0 -2.119254 2.019138 0.700680 6 7 0 1.555793 -1.052660 0.249849 7 7 0 -1.849020 2.725753 -0.421610 8 7 0 -3.658833 3.572154 0.623501 9 7 0 8.633230 0.990195 -1.670477 10 6 0 -1.514160 -0.222345 -0.134573 11 6 0 -0.878704 -1.580818 0.288834 12 6 0 -1.367234 0.817539 1.004044 13 6 0 -2.998766 -0.433025 -0.467697 14 6 0 -0.818948 -2.561838 -0.886531 15 6 0 0.489517 -1.408349 0.897818 16 6 0 -3.943035 -0.806165 0.487322 17 6 0 -3.470927 -0.247436 -1.767012 18 6 0 2.659048 -0.984238 1.074819 19 6 0 -5.286126 -0.988497 0.208138 20 6 0 -4.810084 -0.419752 -2.100273 21 6 0 -3.203835 2.529778 1.300536 22 6 0 2.417608 -1.300320 2.383224 23 6 0 -5.695394 -0.787380 -1.100662 24 6 0 3.954107 -0.573980 0.498421 25 6 0 -2.799362 3.644571 -0.422001 26 6 0 5.152291 -0.726624 1.207327 27 6 0 3.990557 -0.016991 -0.785800 28 6 0 6.357734 -0.323956 0.655571 29 6 0 5.190601 0.387178 -1.349130 30 6 0 6.379808 0.236065 -0.627250 31 6 0 7.626017 0.652846 -1.204317 32 1 0 -1.530181 -1.997604 1.061699 33 1 0 -0.313092 1.081649 1.107570 34 1 0 -1.735270 0.429397 1.952625 35 1 0 -0.160339 -2.178867 -1.666819 36 1 0 -1.815107 -2.714643 -1.308445 37 1 0 -0.436383 -3.527046 -0.546652 38 1 0 -1.012779 1.183325 -1.366097 39 1 0 -2.758140 0.033440 -2.532440 40 1 0 -5.983018 -1.275018 0.985264 41 1 0 -5.163992 -0.273247 -3.113399 42 1 0 -3.613159 2.120682 2.212783 43 1 0 3.102522 -1.307136 3.218089 44 1 0 -2.867008 4.390519 -1.200636 45 1 0 5.152791 -1.174268 2.194866 46 1 0 3.064279 0.097199 -1.336123 47 1 0 7.280734 -0.446935 1.210478 48 1 0 5.210269 0.820093 -2.342808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447593 0.000000 3 F 8.755375 4.676626 0.000000 4 O 4.599871 4.266372 6.292672 0.000000 5 N 5.073732 3.506701 6.083401 2.957286 0.000000 6 N 2.560114 5.326228 8.705757 3.094924 4.810942 7 N 5.960631 4.643370 6.400475 2.824556 1.353465 8 N 7.159233 4.714077 5.975949 4.773206 2.188177 9 N 9.348025 12.813915 15.748281 9.486720 11.058799 10 C 3.851053 2.891713 5.669527 1.406735 2.467394 11 C 2.834480 3.107236 6.372495 2.392318 3.829917 12 C 3.663053 2.940684 6.368648 2.407095 1.449622 13 C 5.014801 2.369915 4.133590 2.419618 2.855126 14 C 3.920869 4.115195 6.398692 2.823935 5.019500 15 C 1.745041 4.151673 7.839014 3.014541 4.311870 16 C 5.234234 1.352245 3.588348 3.734391 3.369575 17 C 6.251320 3.613603 3.610506 2.745986 3.613015 18 C 2.534341 6.247143 9.962957 4.363006 5.656184 19 C 6.542571 2.333214 2.343799 4.864681 4.395173 20 C 7.400039 4.108181 2.353821 4.133928 4.586294 21 C 5.942865 3.577111 5.813225 4.189447 1.340483 22 C 1.715557 6.006576 10.146979 5.111233 5.867954 23 C 7.497693 3.587464 1.341106 4.989535 4.889800 24 C 3.981609 7.622078 11.115799 5.148941 6.606881 25 C 7.097822 5.188841 6.301205 4.032960 2.089256 26 C 4.705623 8.724188 12.422815 6.530678 7.789177 27 C 4.968940 8.020934 11.039607 4.835939 6.609481 28 C 6.079610 9.992383 13.521594 7.446535 8.794968 29 C 6.287200 9.382085 12.256484 6.007906 7.765243 30 C 6.759433 10.288450 13.446943 7.222909 8.785033 31 C 8.190468 11.681325 14.707533 8.451335 10.023277 32 H 2.775271 2.360161 6.080130 3.304470 4.075728 33 H 3.334498 3.904186 7.419200 2.568661 2.075252 34 H 3.346068 2.317267 6.386464 3.352838 2.059632 35 H 4.387977 4.966386 6.945112 2.534458 5.202465 36 H 4.787577 3.924804 5.467778 3.116379 5.151483 37 H 3.827541 4.629186 7.092698 3.850282 5.928579 38 H 5.212924 4.584280 6.350677 0.972467 2.488863 39 H 6.458473 4.491685 4.493315 2.328627 3.847627 40 H 6.948979 2.570443 2.608378 5.836215 5.085383 41 H 8.352861 5.191095 2.597629 4.752821 5.391906 42 H 5.822942 3.153027 5.825128 4.845612 2.128032 43 H 2.452441 6.815652 11.105703 6.150796 6.683442 44 H 8.043872 6.190887 6.756386 4.633707 3.130110 45 H 4.439281 8.714738 12.667107 7.041159 8.081651 46 H 4.898206 7.387438 10.111430 3.882256 5.891641 47 H 6.780240 10.858755 14.518138 8.493318 9.731454 48 H 7.108250 9.845577 12.366910 6.148394 8.026359 6 7 8 9 10 6 N 0.000000 7 N 5.130304 0.000000 8 N 6.980032 2.254789 0.000000 9 N 7.612557 10.698103 12.768072 0.000000 10 C 3.203407 2.980907 4.424084 10.334350 0.000000 11 C 2.491434 4.471331 5.864661 10.046188 1.558373 12 C 3.551132 2.430203 3.603352 10.353364 1.548998 13 C 4.652185 3.361832 4.203315 11.780304 1.536038 14 C 3.034529 5.407016 6.926111 10.127940 2.553819 15 C 1.297430 4.929549 6.487640 8.869567 2.546991 16 C 5.509470 4.205413 4.389646 12.885862 2.574302 17 C 5.475768 3.644248 4.509892 12.167649 2.548416 18 C 1.379286 6.027107 7.802565 6.864830 4.411210 19 C 6.842347 5.099602 4.860057 14.184248 3.864216 20 C 6.815280 4.634654 4.967861 13.523882 3.842664 21 C 6.049121 2.199935 1.323611 12.300949 3.533938 22 C 2.314164 6.502344 7.985034 7.766139 4.791674 23 C 7.380648 5.253361 5.111346 14.449703 4.328430 24 C 2.458217 6.738767 8.669656 5.389337 5.516002 25 C 6.440709 1.321883 1.355364 11.802904 4.085021 26 C 3.736023 7.974378 9.821215 4.831786 6.818839 27 C 2.841348 6.461884 8.566287 4.832338 5.546908 28 C 4.873834 8.821103 10.747666 3.509327 7.912103 29 C 4.223943 7.475660 9.609778 3.509785 6.841089 30 C 5.069638 8.599677 10.652145 2.595178 7.922601 31 C 6.470778 9.730669 11.798777 1.159995 9.244088 32 H 3.327951 4.961045 5.978744 10.940140 2.140763 33 H 2.963729 2.720395 4.198920 9.368168 2.164690 34 H 3.990869 3.305024 3.917089 10.997598 2.197737 35 H 2.808392 5.334556 7.110504 9.347183 2.829945 36 H 4.068591 5.512308 6.830488 11.091647 2.771299 37 H 3.275021 6.411605 7.883659 10.194426 3.500352 38 H 3.769412 1.992596 4.082476 9.652742 1.934927 39 H 5.246976 3.539866 4.826356 11.463929 2.713426 40 H 7.577859 5.922449 5.387744 15.027271 4.725764 41 H 7.554762 5.218119 5.569294 13.929883 4.711398 42 H 6.375051 3.227743 2.152829 12.896967 3.925003 43 H 3.356722 7.350468 8.732427 7.730753 5.807828 44 H 7.161932 2.101101 2.150393 12.001601 4.923942 45 H 4.091000 8.430983 10.131260 5.633758 7.126057 46 H 2.472450 5.646781 7.817652 5.649996 4.744253 47 H 5.836494 9.802146 11.669265 3.492061 8.899987 48 H 4.856363 7.560166 9.748528 3.492510 7.154085 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532140 3.910893 3.075529 0.000000 15 C 1.507526 2.900584 3.870919 2.495299 0.000000 16 C 3.166956 3.088393 1.393893 3.837940 4.492066 17 C 3.567077 3.638468 1.394848 3.628320 4.912653 18 C 3.672787 4.411616 5.890166 4.293270 2.217670 19 C 4.447778 4.387818 2.448943 4.861007 5.831809 20 C 4.744646 4.798009 2.438515 4.689443 6.168602 21 C 4.829780 2.528393 3.456428 6.032868 5.414044 22 C 3.915459 4.551099 6.181995 4.770537 2.436316 23 C 5.075504 5.073314 2.792492 5.193677 6.529368 24 C 4.941023 5.523463 7.021089 5.352730 3.585955 25 C 5.612389 3.475155 4.082724 6.531259 6.171762 26 C 6.160047 6.702982 8.326562 6.588471 4.722500 27 C 5.225906 5.710159 7.008917 5.442217 4.126467 28 C 7.353926 7.816622 9.424316 7.674044 5.972484 29 C 6.587291 6.980533 8.277403 6.710094 5.511160 30 C 7.538320 7.938255 9.403764 7.727714 6.302813 31 C 8.919027 9.261887 10.705501 9.041715 7.719918 32 H 1.093368 2.820444 2.635091 2.149375 2.110274 33 H 2.842354 1.091645 3.462448 4.184175 2.624551 34 H 2.746428 1.088995 2.863241 4.224682 3.072394 35 H 2.167554 4.191486 3.541543 1.090542 2.755608 36 H 2.171108 4.245528 2.704384 1.092563 3.447505 37 H 2.163675 4.706013 4.018085 1.092474 2.726291 38 H 3.224478 2.424253 2.713643 3.780714 3.754861 39 H 3.754690 3.880226 2.130412 3.633862 4.938897 40 H 5.160674 5.067999 3.424297 5.641556 6.474499 41 H 5.625711 5.706007 3.422495 5.392217 7.024278 42 H 4.987979 2.864160 3.752848 6.272110 5.569125 43 H 4.950313 5.421712 7.181560 5.813786 3.495954 44 H 6.467515 4.458264 4.880690 7.254549 7.021157 45 H 6.338547 6.920699 8.607356 6.861634 4.845952 46 H 4.582940 5.062961 6.147830 4.727796 3.726468 47 H 8.289243 8.742360 10.415594 8.629896 6.866054 48 H 7.054467 7.380038 8.513202 7.064676 6.144356 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630563 6.796726 0.000000 19 C 1.383865 2.783045 7.992305 0.000000 20 C 2.756218 1.390718 8.135588 2.424634 0.000000 21 C 3.512300 4.146577 6.839053 4.231729 4.779672 22 C 6.655556 7.280651 1.367525 8.010978 8.550830 23 C 2.364911 2.384075 8.635286 1.385967 1.384971 24 C 7.900562 7.769810 1.475712 9.254080 9.142650 25 C 4.684433 4.172262 7.311674 5.295885 4.835114 26 C 9.124127 9.134343 2.510017 10.489400 10.501586 27 C 8.073755 7.529252 2.484027 9.380224 8.907376 28 C 10.313422 10.123110 3.780479 11.671388 11.503218 29 C 9.392547 8.694794 3.763652 10.680795 10.061265 30 C 10.435018 9.928233 4.269688 11.759738 11.305467 31 C 11.782755 11.147615 5.704848 13.092459 12.514385 32 H 2.751600 3.851129 4.310072 3.981707 4.821354 33 H 4.138241 4.472317 3.619748 5.461278 5.724282 34 H 2.923688 4.160085 4.698823 4.202646 5.157666 35 H 4.564364 3.834118 4.110068 5.586246 4.990240 36 H 3.375669 3.006516 5.356520 4.162641 3.855309 37 H 4.557291 4.631801 4.321658 5.525754 5.585542 38 H 3.997453 2.872335 4.913116 5.045447 4.186694 39 H 3.350802 1.082976 6.587406 3.865985 2.145374 40 H 2.151581 3.865430 8.647420 1.082440 3.409955 41 H 3.839261 2.163305 8.902058 3.399868 1.083115 42 H 3.413572 4.633248 7.090562 4.060101 5.146736 43 H 7.572842 8.317718 2.212360 8.918002 9.575060 44 H 5.568893 4.711276 8.037599 6.063877 5.265321 45 H 9.262033 9.535409 2.740323 10.627916 10.875495 46 H 7.296812 6.558457 2.673268 8.561118 7.928225 47 H 11.252777 11.158112 4.654792 12.618398 12.535936 48 H 9.717887 8.765519 4.630822 10.952289 10.099679 21 22 23 24 25 21 C 0.000000 22 C 6.887851 0.000000 23 C 4.793449 8.844285 0.000000 24 C 7.843011 2.537889 9.783428 0.000000 25 C 2.091290 7.716088 5.337581 8.015777 0.000000 26 C 8.968706 3.031560 11.090662 1.400534 9.219047 27 C 7.911897 3.763485 9.721640 1.400282 7.722848 28 C 9.999169 4.411651 12.189217 2.421700 10.038066 29 C 9.059692 4.946474 10.951996 2.422021 8.678115 30 C 10.041100 5.207922 12.127739 2.794160 9.793732 31 C 11.273103 6.619126 13.399440 4.229343 10.874326 32 H 4.832737 4.221098 4.846591 5.693979 5.970454 33 H 3.238937 3.841587 6.110543 4.617483 3.884546 34 H 2.644523 4.519263 5.146424 5.957389 4.136240 35 H 6.343453 4.880626 5.735294 4.918596 6.513558 36 H 6.019908 5.791771 4.337527 6.413348 6.495702 37 H 6.910572 4.657011 5.955661 5.393438 7.551907 38 H 3.704672 5.656276 5.087339 5.588783 3.184482 39 H 4.595873 7.261614 3.369154 7.389813 4.182812 40 H 4.722259 8.516188 2.161390 9.973712 6.026477 41 H 5.584083 9.420637 2.144255 9.812003 5.308898 42 H 1.080325 6.935594 4.875597 8.213632 3.150649 43 H 7.626864 1.079885 9.814534 2.942670 8.520674 44 H 3.135550 8.553179 5.900882 8.605850 1.080411 45 H 9.184388 2.744557 11.344307 2.162202 9.659500 46 H 7.222095 4.025517 8.807371 2.146584 6.913881 47 H 10.899317 5.074800 13.184732 3.404352 11.000624 48 H 9.327064 5.884767 11.093258 3.404991 8.707546 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453949 2.454140 1.435183 32 H 6.803825 6.149360 8.073738 7.527828 8.391051 33 H 5.757622 4.828380 6.832272 6.066984 6.965595 34 H 7.023557 6.362651 8.230833 7.672748 8.517489 35 H 6.212388 4.762336 7.163761 5.942901 7.048838 36 H 7.669809 6.423101 8.738883 7.661781 8.736551 37 H 6.492464 5.654686 7.606914 6.901309 7.786395 38 H 6.948273 5.177922 7.789961 6.254283 7.489561 39 H 8.782851 6.971241 9.663866 8.044118 9.336642 40 H 11.151017 10.207424 12.381736 11.535253 12.558783 41 H 11.193745 9.449294 12.122619 10.524562 11.819461 42 H 9.270988 8.448530 10.383635 9.653935 10.558265 43 H 2.929456 4.299327 4.257880 5.300024 5.282868 44 H 9.812879 8.162379 10.524621 8.998547 10.153416 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279984 3.311375 0.000000 34 H 9.881797 2.593481 1.778241 0.000000 35 H 8.298183 3.058453 4.283868 4.731154 0.000000 36 H 10.024253 2.492572 4.743945 4.530556 1.775879 37 H 9.105290 2.474345 4.898134 4.856638 1.774418 38 H 8.656580 4.034874 2.572728 3.479125 3.481583 39 H 10.487054 4.307071 4.508512 4.617234 3.520252 40 H 13.918217 4.511733 6.141409 4.678053 6.461740 41 H 12.964821 5.797364 6.571420 6.157470 5.546217 42 H 11.838505 4.756477 3.632015 2.540590 6.742359 43 H 6.622780 5.156423 4.671937 5.293504 5.938729 44 H 11.138841 6.907488 4.774822 5.187906 7.120408 45 H 4.583627 6.828182 6.012258 7.076426 6.644636 46 H 4.597344 5.589885 4.283387 5.827683 3.960807 47 H 2.675812 8.947566 7.746828 9.088843 8.163822 48 H 2.675813 8.060009 6.517747 8.175811 6.188227 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980102 4.815736 0.000000 39 H 3.152688 4.691585 2.393508 0.000000 40 H 4.970423 6.179285 6.022926 4.948348 0.000000 41 H 4.520321 6.286945 4.733629 2.493932 4.298067 42 H 6.245992 7.042956 4.522057 5.254025 4.319006 43 H 6.830348 5.623622 6.644761 8.319440 9.355938 44 H 7.183415 8.308036 3.708320 4.557378 6.825393 45 H 7.949689 6.655100 7.500197 9.294558 11.201765 46 H 5.631663 5.100298 4.219356 5.944392 9.440625 47 H 9.706791 8.492849 8.836223 10.724700 13.291485 48 H 7.932224 7.349045 6.309693 8.009389 11.864031 41 42 43 44 45 41 H 0.000000 42 H 6.041870 0.000000 43 H 10.463839 7.606639 0.000000 44 H 5.539451 4.166574 9.360753 0.000000 45 H 11.637247 9.364769 2.295265 10.335060 0.000000 46 H 8.426173 7.827988 4.765969 7.323327 4.294926 47 H 13.175632 11.237179 4.714648 11.497438 2.454827 48 H 10.460138 10.014880 6.315954 8.904768 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833790 0.0627172 0.0596608 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9239570675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8818403694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000001 0.000001 0.000004 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2945 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3291 556. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000414 -0.000003306 -0.000002263 2 9 0.000000311 -0.000002291 -0.000000213 3 9 -0.000000491 0.000002001 0.000000373 4 8 -0.000000771 0.000001194 0.000000282 5 7 0.000000149 -0.000000463 0.000004052 6 7 -0.000000184 -0.000000625 -0.000001344 7 7 -0.000000606 0.000000306 0.000003851 8 7 -0.000000036 -0.000001324 0.000005091 9 7 -0.000000639 0.000001788 -0.000000496 10 6 0.000000209 0.000000097 0.000000336 11 6 0.000000071 -0.000000307 -0.000001662 12 6 0.000000287 -0.000001305 0.000001239 13 6 -0.000000063 0.000000560 0.000000167 14 6 -0.000000258 0.000001128 -0.000003124 15 6 0.000000292 -0.000001303 -0.000002152 16 6 0.000000537 -0.000000377 -0.000000125 17 6 -0.000000544 0.000002444 0.000000444 18 6 0.000000508 -0.000001077 -0.000001498 19 6 -0.000000463 -0.000000150 -0.000000281 20 6 -0.000000233 0.000002833 0.000000606 21 6 0.000000479 -0.000001772 0.000003985 22 6 0.000000612 -0.000003602 -0.000002401 23 6 -0.000000044 0.000001535 0.000000822 24 6 0.000000049 -0.000000920 -0.000001604 25 6 0.000000658 0.000001424 0.000006144 26 6 0.000000201 -0.000001648 -0.000002203 27 6 -0.000000133 0.000000873 -0.000000823 28 6 -0.000000112 -0.000001217 -0.000001691 29 6 -0.000000367 0.000001496 -0.000000479 30 6 -0.000000223 0.000000593 -0.000001085 31 6 0.000000321 0.000001657 -0.000000955 32 1 0.000000289 -0.000001476 -0.000002045 33 1 0.000000403 -0.000001558 0.000001675 34 1 0.000000374 -0.000002486 0.000001046 35 1 -0.000000469 0.000002148 -0.000002674 36 1 -0.000000423 0.000001717 -0.000003081 37 1 -0.000000202 0.000000663 -0.000004483 38 1 -0.000000354 0.000001952 0.000001905 39 1 -0.000000293 0.000003494 0.000000857 40 1 0.000000291 -0.000001162 -0.000000113 41 1 -0.000000734 0.000004208 0.000000972 42 1 0.000000545 -0.000002796 0.000003776 43 1 0.000000750 -0.000004368 -0.000002321 44 1 -0.000000163 0.000001682 0.000006615 45 1 0.000000498 -0.000003060 -0.000002498 46 1 -0.000000264 0.000001663 -0.000000474 47 1 0.000000316 -0.000001819 -0.000002100 48 1 -0.000000495 0.000002955 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006615 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000948 RMS 0.000000165 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 7.32D-11 DEPred=-1.34D-10 R=-5.47D-01 Trust test=-5.47D-01 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.46708039D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63553 0.36447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 -0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 -0.00000 0.00000 1.87493 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09040 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00001 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84320 0.00000 0.00001 0.00000 0.00001 -2.84319 D6 -0.75745 -0.00000 0.00001 0.00000 0.00001 -0.75744 D7 1.35573 -0.00000 0.00001 0.00000 0.00001 1.35574 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00001 0.00983 D10 -1.02791 -0.00000 -0.00001 -0.00001 -0.00002 -1.02793 D11 1.05844 -0.00000 -0.00001 -0.00000 -0.00002 1.05842 D12 3.12157 -0.00000 -0.00001 -0.00000 -0.00002 3.12155 D13 1.97342 -0.00000 -0.00002 -0.00001 -0.00003 1.97339 D14 -2.22342 -0.00000 -0.00002 -0.00001 -0.00002 -2.22344 D15 -0.16029 -0.00000 -0.00002 -0.00001 -0.00003 -0.16032 D16 -0.01599 -0.00000 -0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02903 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11910 -0.00000 0.00000 0.00000 0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00001 -0.00001 -0.00076 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00001 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00001 -0.00842 D29 3.13859 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 -0.00001 0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 -0.00001 0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 -0.00001 0.00000 -0.00000 -2.98702 D33 -2.99198 -0.00000 -0.00001 0.00000 -0.00001 -2.99199 D34 -0.82029 -0.00000 -0.00001 0.00000 -0.00001 -0.82030 D35 1.22536 -0.00000 -0.00001 0.00000 -0.00001 1.22535 D36 1.17485 -0.00000 -0.00001 0.00000 -0.00001 1.17484 D37 -2.93664 -0.00000 -0.00001 0.00000 -0.00001 -2.93665 D38 -0.89099 -0.00000 -0.00001 -0.00000 -0.00001 -0.89100 D39 1.23016 -0.00000 -0.00000 -0.00000 -0.00001 1.23015 D40 -0.85399 -0.00000 -0.00001 -0.00000 -0.00001 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00001 -2.96119 D42 -2.99823 0.00000 -0.00000 -0.00000 -0.00001 -2.99824 D43 1.20081 -0.00000 -0.00001 -0.00000 -0.00001 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00001 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97217 -0.00000 -0.00000 -0.00000 -0.00001 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00001 1.20381 D48 -3.07155 -0.00000 -0.00000 0.00000 0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00000 0.06359 D50 1.14876 0.00000 -0.00000 0.00000 0.00000 1.14876 D51 -1.99928 0.00000 -0.00000 0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 -0.00000 0.00000 0.00000 -0.96993 D53 2.16521 0.00000 -0.00000 0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12414 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.92998 0.00000 -0.00001 0.00000 -0.00000 1.92998 D64 -1.22228 0.00000 -0.00001 0.00001 -0.00000 -1.22228 D65 -2.17097 -0.00000 -0.00001 0.00000 -0.00001 -2.17097 D66 0.95995 -0.00000 -0.00001 0.00000 -0.00000 0.95995 D67 -0.10476 -0.00000 -0.00001 0.00000 -0.00001 -0.10477 D68 3.02616 -0.00000 -0.00001 0.00000 -0.00000 3.02616 D69 -0.00454 0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 0.00000 0.01625 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13139 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13449 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00001 0.00301 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92627 -0.00000 -0.00003 0.00001 -0.00003 -2.92630 D90 0.21694 -0.00000 -0.00003 0.00001 -0.00002 0.21692 D91 0.22999 -0.00000 -0.00004 0.00001 -0.00003 0.22996 D92 -2.90998 -0.00000 -0.00004 0.00001 -0.00003 -2.91000 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 0.00000 -0.00000 0.02402 D103 0.00932 -0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.355710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763210 -1.701236 2.596200 2 9 0 -3.549683 -0.999962 1.766488 3 9 0 -6.991853 -0.956903 -1.399021 4 8 0 -0.814835 0.236532 -1.265612 5 7 0 -2.119254 2.019137 0.700696 6 7 0 1.555792 -1.052665 0.249851 7 7 0 -1.848992 2.725770 -0.421577 8 7 0 -3.658835 3.572151 0.623499 9 7 0 8.633219 0.990199 -1.670500 10 6 0 -1.514162 -0.222348 -0.134562 11 6 0 -0.878705 -1.580822 0.288843 12 6 0 -1.367241 0.817533 1.004059 13 6 0 -2.998765 -0.433027 -0.467695 14 6 0 -0.818952 -2.561841 -0.886523 15 6 0 0.489517 -1.408353 0.897823 16 6 0 -3.943041 -0.806169 0.487316 17 6 0 -3.470917 -0.247431 -1.767013 18 6 0 2.659048 -0.984239 1.074820 19 6 0 -5.286131 -0.988498 0.208123 20 6 0 -4.810072 -0.419745 -2.100283 21 6 0 -3.203853 2.529764 1.300528 22 6 0 2.417612 -1.300322 2.383225 23 6 0 -5.695389 -0.787376 -1.100679 24 6 0 3.954105 -0.573981 0.498416 25 6 0 -2.799331 3.644590 -0.421976 26 6 0 5.152288 -0.726592 1.207331 27 6 0 3.990555 -0.017022 -0.785818 28 6 0 6.357729 -0.323924 0.655571 29 6 0 5.190597 0.387147 -1.349152 30 6 0 6.379802 0.236066 -0.627263 31 6 0 7.626009 0.652849 -1.204335 32 1 0 -1.530180 -1.997609 1.061710 33 1 0 -0.313099 1.081638 1.107596 34 1 0 -1.735288 0.429388 1.952634 35 1 0 -0.160348 -2.178867 -1.666814 36 1 0 -1.815113 -2.714649 -1.308433 37 1 0 -0.436383 -3.527048 -0.546648 38 1 0 -1.012770 1.183326 -1.366079 39 1 0 -2.758123 0.033449 -2.532434 40 1 0 -5.983028 -1.275020 0.985244 41 1 0 -5.163973 -0.273236 -3.113410 42 1 0 -3.613202 2.120654 2.212758 43 1 0 3.102528 -1.307137 3.218088 44 1 0 -2.866956 4.390552 -1.200599 45 1 0 5.152789 -1.174210 2.194882 46 1 0 3.064278 0.097145 -1.336148 47 1 0 7.280727 -0.446878 1.210486 48 1 0 5.210264 0.820039 -2.342840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755388 4.676627 0.000000 4 O 4.599865 4.266373 6.292665 0.000000 5 N 5.073727 3.506708 6.083407 2.957289 0.000000 6 N 2.560113 5.326240 8.705755 3.094920 4.810945 7 N 5.960617 4.643388 6.400507 2.824568 1.353465 8 N 7.159234 4.714081 5.975945 4.773199 2.188177 9 N 9.348026 12.813927 15.748263 9.486711 11.058796 10 C 3.851051 2.891716 5.669526 1.406735 2.467397 11 C 2.834481 3.107242 6.372498 2.392318 3.829920 12 C 3.663050 2.940687 6.368647 2.407098 1.449622 13 C 5.014804 2.369916 4.133589 2.419614 2.855132 14 C 3.920872 4.115194 6.398686 2.823936 5.019503 15 C 1.745042 4.151686 7.839018 3.014537 4.311872 16 C 5.234246 1.352246 3.588348 3.734388 3.369581 17 C 6.251320 3.613604 3.610506 2.745978 3.613019 18 C 2.534341 6.247159 9.962957 4.363000 5.656183 19 C 6.542586 2.333214 2.343799 4.864677 4.395179 20 C 7.400043 4.108181 2.353821 4.133920 4.586298 21 C 5.942871 3.577106 5.813205 4.189439 1.340483 22 C 1.715558 6.006595 10.146987 5.111227 5.867952 23 C 7.497703 3.587464 1.341106 4.989528 4.889806 24 C 3.981609 7.622093 11.115794 5.148933 6.606880 25 C 7.097812 5.188860 6.301237 4.032965 2.089257 26 C 4.705624 8.724201 12.422813 6.530667 7.789162 27 C 4.968941 8.020949 11.039596 4.835935 6.609496 28 C 6.079611 9.992395 13.521588 7.446524 8.794954 29 C 6.287201 9.382099 12.256469 6.007901 7.765255 30 C 6.759435 10.288463 13.446930 7.222901 8.785031 31 C 8.190470 11.681338 14.707518 8.451327 10.023275 32 H 2.775271 2.360170 6.080143 3.304471 4.075731 33 H 3.334481 3.904187 7.419200 2.568669 2.075252 34 H 3.346076 2.317266 6.386460 3.352840 2.059632 35 H 4.387981 4.966384 6.945097 2.534456 5.202466 36 H 4.787579 3.924796 5.467770 3.116385 5.151488 37 H 3.827546 4.629190 7.092698 3.850282 5.928583 38 H 5.212912 4.584283 6.350676 0.972467 2.488863 39 H 6.458467 4.491685 4.493316 2.328615 3.847627 40 H 6.948997 2.570441 2.608379 5.836211 5.085389 41 H 8.352863 5.191096 2.597629 4.752812 5.391910 42 H 5.822959 3.153005 5.825083 4.845600 2.128032 43 H 2.452441 6.815673 11.105713 6.150789 6.683440 44 H 8.043859 6.190911 6.756436 4.633715 3.130111 45 H 4.439282 8.714752 12.667111 7.041147 8.081626 46 H 4.898208 7.387454 10.111416 3.882257 5.891671 47 H 6.780240 10.858767 14.518133 8.493305 9.731432 48 H 7.108251 9.845590 12.366890 6.148391 8.026380 6 7 8 9 10 6 N 0.000000 7 N 5.130296 0.000000 8 N 6.980033 2.254789 0.000000 9 N 7.612557 10.698074 12.768066 0.000000 10 C 3.203407 2.980921 4.424082 10.334347 0.000000 11 C 2.491434 4.471341 5.864661 10.046187 1.558374 12 C 3.551139 2.430203 3.603352 10.353371 1.548998 13 C 4.652184 3.361859 4.203313 11.780296 1.536037 14 C 3.034529 5.407031 6.926107 10.127939 2.553819 15 C 1.297429 4.929545 6.487642 8.869567 2.546990 16 C 5.509474 4.205439 4.389647 12.885862 2.574302 17 C 5.475760 3.644278 4.509885 12.167628 2.548414 18 C 1.379286 6.027089 7.802565 6.864831 4.411209 19 C 6.842351 5.099630 4.860056 14.184244 3.864217 20 C 6.815272 4.634686 4.967853 13.523858 3.842662 21 C 6.049127 2.199935 1.323611 12.300958 3.533930 22 C 2.314163 6.502325 7.985038 7.766141 4.791672 23 C 7.380645 5.253393 5.111342 14.449688 4.328429 24 C 2.458217 6.738745 8.669654 5.389338 5.515999 25 C 6.440703 1.321883 1.355364 11.802873 4.085031 26 C 3.736025 7.974339 9.821199 4.831787 6.818834 27 C 2.841345 6.461880 8.566300 4.832338 5.546909 28 C 4.873835 8.821063 10.747650 3.509328 7.912098 29 C 4.223941 7.475652 9.609789 3.509784 6.841089 30 C 5.069639 8.599651 10.652141 2.595178 7.922598 31 C 6.470779 9.730641 11.798771 1.159995 9.244085 32 H 3.327950 4.961057 5.978747 10.940139 2.140765 33 H 2.963735 2.720388 4.198923 9.368180 2.164691 34 H 3.990884 3.305023 3.917090 10.997616 2.197736 35 H 2.808393 5.334567 7.110496 9.347182 2.829943 36 H 4.068591 5.512333 6.830484 11.091647 2.771301 37 H 3.275018 6.411618 7.883658 10.194422 3.500352 38 H 3.769403 1.992607 4.082469 9.652725 1.934928 39 H 5.246962 3.539891 4.826345 11.463899 2.713422 40 H 7.577865 5.922475 5.387745 15.027271 4.725764 41 H 7.554752 5.218151 5.569284 13.929852 4.711396 42 H 6.375065 3.227743 2.152829 12.896994 3.924989 43 H 3.356721 7.350445 8.732431 7.730757 5.807827 44 H 7.161922 2.101102 2.150392 12.001552 4.923956 45 H 4.091004 8.430934 10.131234 5.633759 7.126050 46 H 2.472446 5.646799 7.817680 5.649995 4.744259 47 H 5.836496 9.802097 11.669240 3.492063 8.899980 48 H 4.856361 7.560169 9.748548 3.492509 7.154087 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910894 3.075525 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166960 3.088393 1.393893 3.837936 4.492073 17 C 3.567077 3.638466 1.394848 3.628316 4.912650 18 C 3.672788 4.411621 5.890165 4.293271 2.217671 19 C 4.447782 4.387819 2.448943 4.861003 5.831816 20 C 4.744646 4.798007 2.438514 4.689438 6.168601 21 C 4.829776 2.528394 3.456415 6.032859 5.414049 22 C 3.915460 4.551101 6.181997 4.770538 2.436316 23 C 5.075507 5.073314 2.792492 5.193672 6.529371 24 C 4.941023 5.523469 7.021086 5.352730 3.585955 25 C 5.612397 3.475156 4.082747 6.531270 6.171761 26 C 6.160050 6.702978 8.326558 6.588480 4.722502 27 C 5.225903 5.710177 7.008913 5.442206 4.126465 28 C 7.353928 7.816619 9.424309 7.674052 5.972485 29 C 6.587288 6.980550 8.277397 6.710084 5.511159 30 C 7.538319 7.938262 9.403759 7.727714 6.302813 31 C 8.919026 9.261894 10.705494 9.041715 7.719918 32 H 1.093368 2.820442 2.635098 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184177 2.624548 34 H 2.746430 1.088995 2.863237 4.224681 3.072405 35 H 2.167554 4.191487 3.541534 1.090542 2.755609 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706015 4.018085 1.092474 2.726290 38 H 3.224477 2.424253 2.713644 3.780716 3.754853 39 H 3.754688 3.880221 2.130412 3.633859 4.938889 40 H 5.160678 5.067999 3.424297 5.641551 6.474509 41 H 5.625711 5.706005 3.422494 5.392212 7.024275 42 H 4.987970 2.864161 3.752818 6.272092 5.569134 43 H 4.950313 5.421714 7.181562 5.813787 3.495954 44 H 6.467526 4.458265 4.880721 7.254567 7.021154 45 H 6.338552 6.920687 8.607352 6.861652 4.845956 46 H 4.582934 5.062992 6.147828 4.727774 3.726465 47 H 8.289246 8.742351 10.415587 8.629909 6.866056 48 H 7.054462 7.380062 8.513196 7.064660 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796718 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756218 1.390718 8.135581 2.424634 0.000000 21 C 3.512287 4.146558 6.839063 4.231713 4.779651 22 C 6.655566 7.280648 1.367525 8.010990 8.550829 23 C 2.364911 2.384075 8.635286 1.385967 1.384972 24 C 7.900566 7.769798 1.475712 9.254083 9.142638 25 C 4.684457 4.172287 7.311659 5.295914 4.835144 26 C 9.124131 9.134330 2.510017 10.489405 10.501575 27 C 8.073758 7.529237 2.484027 9.380223 8.907359 28 C 10.313424 10.123095 3.780479 11.671390 11.503203 29 C 9.392548 8.694776 3.763652 10.680793 10.061245 30 C 10.435019 9.928216 4.269688 11.759737 11.305448 31 C 11.782756 11.147596 5.704849 13.092457 12.514364 32 H 2.751610 3.851137 4.310072 3.981719 4.821363 33 H 4.138241 4.472317 3.619748 5.461278 5.724282 34 H 2.923684 4.160080 4.698839 4.202643 5.157660 35 H 4.564356 3.834104 4.110071 5.586235 4.990224 36 H 3.375661 3.006517 5.356522 4.162632 3.855306 37 H 4.557293 4.631801 4.321658 5.525756 5.585541 38 H 3.997455 2.872334 4.913102 5.045447 4.186692 39 H 3.350802 1.082976 6.587390 3.865986 2.145375 40 H 2.151581 3.865431 8.647431 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413537 4.633211 7.090585 4.060059 5.146693 43 H 7.572854 8.317715 2.212360 8.918016 9.575060 44 H 5.568925 4.711314 8.037577 6.063917 5.265367 45 H 9.262039 9.535400 2.740324 10.627924 10.875489 46 H 7.296815 6.558442 2.673269 8.561117 7.928207 47 H 11.252779 11.158097 4.654791 12.618400 12.535922 48 H 9.717887 8.765499 4.630823 10.952284 10.099655 21 22 23 24 25 21 C 0.000000 22 C 6.887863 0.000000 23 C 4.793429 8.844291 0.000000 24 C 7.843021 2.537890 9.783423 0.000000 25 C 2.091290 7.716074 5.337613 8.015757 0.000000 26 C 8.968704 3.031558 11.090658 1.400533 9.219009 27 C 7.911920 3.763488 9.721630 1.400282 7.722845 28 C 9.999168 4.411650 12.189210 2.421700 10.038026 29 C 9.059714 4.946477 10.951983 2.422021 8.678107 30 C 10.041110 5.207924 12.127728 2.794161 9.793706 31 C 11.273113 6.619128 13.399427 4.229344 10.874296 32 H 4.832734 4.221098 4.846603 5.693979 5.970467 33 H 3.238944 3.841580 6.110543 4.617489 3.884542 34 H 2.644524 4.519279 5.146419 5.957406 4.136241 35 H 6.343442 4.880629 5.735280 4.918598 6.513564 36 H 6.019896 5.791772 4.337520 6.413348 6.495722 37 H 6.910567 4.657011 5.955661 5.393436 7.551918 38 H 3.704664 5.656263 5.087339 5.588767 3.184486 39 H 4.595853 7.261603 3.369154 7.389792 4.182831 40 H 4.722245 8.516205 2.161390 9.973719 6.026504 41 H 5.584061 9.420633 2.144255 9.811987 5.308927 42 H 1.080325 6.935622 4.875552 8.213657 3.150650 43 H 7.626879 1.079885 9.814542 2.942672 8.520657 44 H 3.135550 8.553157 5.900928 8.605819 1.080411 45 H 9.184377 2.744553 11.344308 2.162202 9.659451 46 H 7.222131 4.025521 8.807360 2.146585 6.913898 47 H 10.899309 5.074798 13.184726 3.404352 11.000574 48 H 9.327093 5.884770 11.093241 3.404991 8.707549 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149357 8.073739 7.527825 8.391051 33 H 5.757612 4.828406 6.832267 6.067009 6.965605 34 H 7.023565 6.362679 8.230842 7.672774 8.517507 35 H 6.212400 4.762323 7.163771 5.942891 7.048839 36 H 7.669818 6.423091 8.738891 7.661773 8.736552 37 H 6.492476 5.654668 7.606923 6.901292 7.786392 38 H 6.948250 5.177915 7.789938 6.254275 7.489545 39 H 8.782830 6.971217 9.663842 8.044092 9.336616 40 H 11.151025 10.207428 12.381742 11.535254 12.558787 41 H 11.193730 9.449271 12.122599 10.524535 11.819436 42 H 9.271004 8.448565 10.383653 9.653970 10.558292 43 H 2.929453 4.299332 4.257879 5.300030 5.282871 44 H 9.812827 8.162366 10.524565 8.998527 10.153374 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.279995 3.311367 0.000000 34 H 9.881815 2.593477 1.778241 0.000000 35 H 8.298184 3.058454 4.283874 4.731156 0.000000 36 H 10.024254 2.492571 4.743947 4.530551 1.775879 37 H 9.105287 2.474347 4.898133 4.856640 1.774418 38 H 8.656563 4.034875 2.572732 3.479124 3.481582 39 H 10.487026 4.307076 4.508510 4.617227 3.520238 40 H 13.918219 4.511745 6.141409 4.678049 6.461730 41 H 12.964793 5.797374 6.571420 6.157464 5.546200 42 H 11.838532 4.756467 3.632027 2.540592 6.742341 43 H 6.622783 5.156423 4.671929 5.293520 5.938732 44 H 11.138795 6.907504 4.774816 5.187907 7.120418 45 H 4.583627 6.828187 6.012235 7.076427 6.644657 46 H 4.597344 5.589880 4.283432 5.827719 3.960781 47 H 2.675813 8.947569 7.746815 9.088848 8.163838 48 H 2.675813 8.060005 6.517782 8.175842 6.188208 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980111 4.815736 0.000000 39 H 3.152695 4.691584 2.393503 0.000000 40 H 4.970413 6.179288 6.022926 4.948349 0.000000 41 H 4.520321 6.286945 4.733627 2.493933 4.298068 42 H 6.245964 7.042943 4.522046 5.253992 4.318966 43 H 6.830349 5.623623 6.644747 8.319429 9.355958 44 H 7.183445 8.308053 3.708327 4.557409 6.825432 45 H 7.949706 6.655124 7.500170 9.294541 11.201777 46 H 5.631643 5.100266 4.219361 5.944368 9.440627 47 H 9.706804 8.492865 8.836196 10.724676 13.291492 48 H 7.932209 7.349020 6.309691 8.009361 11.864030 41 42 43 44 45 41 H 0.000000 42 H 6.041827 0.000000 43 H 10.463836 7.606672 0.000000 44 H 5.539499 4.166573 9.360726 0.000000 45 H 11.637238 9.364777 2.295255 10.334999 0.000000 46 H 8.426147 7.828031 4.765977 7.323337 4.294927 47 H 13.175614 11.237191 4.714644 11.497371 2.454826 48 H 10.460106 10.014920 6.315960 8.904760 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833779 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9235421210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8814254271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2802 2463. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 3275 2855. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000607 -0.000003678 -0.000002367 2 9 0.000000397 -0.000002266 -0.000000454 3 9 -0.000000396 0.000002002 0.000000437 4 8 -0.000000191 0.000001944 0.000000622 5 7 0.000000089 -0.000000919 0.000003073 6 7 -0.000000013 -0.000000423 -0.000001631 7 7 0.000000315 0.000000652 0.000003935 8 7 0.000000329 -0.000000716 0.000005902 9 7 -0.000000184 0.000001978 -0.000000624 10 6 -0.000000067 0.000000139 0.000000208 11 6 0.000000055 -0.000000361 -0.000001712 12 6 0.000000261 -0.000001398 0.000001405 13 6 -0.000000178 0.000000727 0.000000358 14 6 -0.000000276 0.000001137 -0.000003057 15 6 0.000000200 -0.000001081 -0.000001831 16 6 0.000000134 -0.000000590 0.000000056 17 6 -0.000000512 0.000002414 0.000000447 18 6 0.000000230 -0.000001604 -0.000001807 19 6 -0.000000065 -0.000000148 -0.000000037 20 6 -0.000000472 0.000002865 0.000000678 21 6 0.000000277 -0.000001584 0.000004364 22 6 0.000000487 -0.000003125 -0.000002080 23 6 -0.000000165 0.000001579 0.000000443 24 6 0.000000077 -0.000000845 -0.000001582 25 6 -0.000000051 0.000000247 0.000005513 26 6 0.000000329 -0.000001763 -0.000002007 27 6 -0.000000163 0.000000923 -0.000000872 28 6 0.000000200 -0.000001018 -0.000001988 29 6 -0.000000077 0.000001637 -0.000000436 30 6 0.000000033 0.000000663 -0.000001127 31 6 -0.000000749 0.000001197 -0.000000574 32 1 0.000000179 -0.000001399 -0.000002168 33 1 0.000000244 -0.000001420 0.000001582 34 1 0.000000466 -0.000002609 0.000001118 35 1 -0.000000445 0.000002170 -0.000002697 36 1 -0.000000377 0.000001748 -0.000003041 37 1 -0.000000225 0.000000708 -0.000004423 38 1 -0.000000166 0.000001810 0.000001944 39 1 -0.000000634 0.000003319 0.000000816 40 1 0.000000220 -0.000001160 -0.000000175 41 1 -0.000000727 0.000004205 0.000000963 42 1 0.000000580 -0.000002814 0.000003764 43 1 0.000000714 -0.000004362 -0.000002298 44 1 -0.000000151 0.000001603 0.000006548 45 1 0.000000487 -0.000003121 -0.000002637 46 1 -0.000000318 0.000001692 -0.000000435 47 1 0.000000239 -0.000001900 -0.000002176 48 1 -0.000000549 0.000002942 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006548 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000533 RMS 0.000000109 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -4.87D-11 DEPred=-6.36D-11 R= 7.66D-01 Trust test= 7.66D-01 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.06100214D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41140 0.58860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 -0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 -0.00000 0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 -0.00000 0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 -0.00000 0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 0.00000 -0.00000 0.00000 -0.00000 2.13097 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 -0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84319 -0.00000 -0.00001 0.00000 -0.00000 -2.84319 D6 -0.75744 0.00000 -0.00001 0.00001 -0.00000 -0.75744 D7 1.35574 0.00000 -0.00001 0.00001 -0.00000 1.35574 D8 3.03744 -0.00000 -0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 0.00001 0.00000 0.00983 D10 -1.02793 0.00000 0.00001 -0.00001 -0.00000 -1.02794 D11 1.05842 0.00000 0.00001 -0.00001 -0.00000 1.05842 D12 3.12155 0.00000 0.00001 -0.00001 -0.00000 3.12155 D13 1.97339 0.00000 0.00002 -0.00002 0.00000 1.97339 D14 -2.22344 0.00000 0.00001 -0.00001 0.00000 -2.22344 D15 -0.16032 0.00000 0.00002 -0.00002 0.00000 -0.16032 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 -0.00000 0.00000 3.13213 D18 -3.02902 0.00000 -0.00000 0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 -0.00000 0.00000 -0.00000 0.11910 D20 -0.00637 0.00000 -0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 -0.00000 0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00001 -0.00001 -0.00000 -0.00076 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 0.00000 -0.00000 -0.00842 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00000 0.00000 -0.92118 D31 1.25051 -0.00000 0.00000 -0.00000 0.00000 1.25051 D32 -2.98702 -0.00000 0.00000 -0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 -0.00000 0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 -0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 -0.00000 0.00000 1.22535 D36 1.17484 0.00000 0.00000 -0.00000 0.00000 1.17485 D37 -2.93665 0.00000 0.00000 -0.00000 0.00000 -2.93665 D38 -0.89100 0.00000 0.00001 -0.00000 0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 0.00001 -0.00001 -0.00000 -0.85400 D41 -2.96119 0.00000 0.00000 -0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00001 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 -0.00000 0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 0.00000 0.00000 0.06359 D50 1.14876 0.00000 -0.00000 0.00000 0.00000 1.14877 D51 -1.99928 0.00000 0.00000 0.00000 0.00001 -1.99928 D52 -0.96993 -0.00000 -0.00000 0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 0.00000 0.00001 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92998 0.00000 0.00000 0.00001 0.00001 1.92999 D64 -1.22228 0.00000 0.00000 0.00001 0.00001 -1.22228 D65 -2.17097 0.00000 0.00000 0.00000 0.00001 -2.17096 D66 0.95995 0.00000 0.00000 0.00001 0.00001 0.95996 D67 -0.10477 0.00000 0.00000 0.00000 0.00001 -0.10476 D68 3.02616 0.00000 0.00000 0.00001 0.00001 3.02616 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 -0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 -0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 -0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92630 0.00000 0.00002 0.00001 0.00003 -2.92627 D90 0.21692 0.00000 0.00001 0.00001 0.00003 0.21695 D91 0.22996 0.00000 0.00002 0.00001 0.00003 0.22999 D92 -2.91000 0.00000 0.00002 0.00001 0.00003 -2.90998 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00042 -0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.184863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763210 -1.701245 2.596201 2 9 0 -3.549683 -0.999945 1.766494 3 9 0 -6.991854 -0.956907 -1.399015 4 8 0 -0.814835 0.236521 -1.265617 5 7 0 -2.119246 2.019139 0.700686 6 7 0 1.555789 -1.052666 0.249853 7 7 0 -1.848983 2.725767 -0.421590 8 7 0 -3.658820 3.572158 0.623487 9 7 0 8.633212 0.990220 -1.670492 10 6 0 -1.514161 -0.222352 -0.134564 11 6 0 -0.878708 -1.580825 0.288846 12 6 0 -1.367236 0.817534 1.004052 13 6 0 -2.998766 -0.433029 -0.467694 14 6 0 -0.818957 -2.561849 -0.886516 15 6 0 0.489516 -1.408357 0.897825 16 6 0 -3.943042 -0.806161 0.487320 17 6 0 -3.470918 -0.247444 -1.767013 18 6 0 2.659046 -0.984243 1.074820 19 6 0 -5.286132 -0.988490 0.208129 20 6 0 -4.810072 -0.419759 -2.100282 21 6 0 -3.203842 2.529772 1.300519 22 6 0 2.417612 -1.300330 2.383225 23 6 0 -5.695390 -0.787379 -1.100675 24 6 0 3.954102 -0.573980 0.498418 25 6 0 -2.799319 3.644591 -0.421990 26 6 0 5.152289 -0.726622 1.207319 27 6 0 3.990546 -0.016986 -0.785802 28 6 0 6.357729 -0.323948 0.655560 29 6 0 5.190587 0.387189 -1.349134 30 6 0 6.379796 0.236077 -0.627259 31 6 0 7.626002 0.652866 -1.204328 32 1 0 -1.530183 -1.997607 1.061715 33 1 0 -0.313092 1.081636 1.107587 34 1 0 -1.735282 0.429393 1.952629 35 1 0 -0.160352 -2.178880 -1.666809 36 1 0 -1.815118 -2.714657 -1.308425 37 1 0 -0.436389 -3.527056 -0.546637 38 1 0 -1.012769 1.183315 -1.366088 39 1 0 -2.758123 0.033428 -2.532437 40 1 0 -5.983030 -1.275004 0.985253 41 1 0 -5.163973 -0.273258 -3.113411 42 1 0 -3.613190 2.120666 2.212751 43 1 0 3.102529 -1.307145 3.218087 44 1 0 -2.866942 4.390552 -1.200615 45 1 0 5.152794 -1.174268 2.194857 46 1 0 3.064266 0.097203 -1.336121 47 1 0 7.280731 -0.446926 1.210464 48 1 0 5.210249 0.820109 -2.342810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755387 4.676627 0.000000 4 O 4.599870 4.266373 6.292664 0.000000 5 N 5.073735 3.506703 6.083412 2.957289 0.000000 6 N 2.560114 5.326239 8.705753 3.094917 4.810937 7 N 5.960625 4.643385 6.400513 2.824569 1.353465 8 N 7.159241 4.714075 5.975957 4.773201 2.188177 9 N 9.348025 12.813921 15.748260 9.486706 11.058775 10 C 3.851055 2.891717 5.669526 1.406735 2.467397 11 C 2.834480 3.107246 6.372496 2.392318 3.829920 12 C 3.663057 2.940684 6.368650 2.407098 1.449622 13 C 5.014806 2.369916 4.133589 2.419614 2.855134 14 C 3.920868 4.115200 6.398684 2.823935 5.019503 15 C 1.745042 4.151688 7.839016 3.014538 4.311871 16 C 5.234249 1.352246 3.588348 3.734388 3.369581 17 C 6.251321 3.613604 3.610506 2.745978 3.613026 18 C 2.534341 6.247158 9.962955 4.363000 5.656178 19 C 6.542587 2.333214 2.343799 4.864676 4.395181 20 C 7.400043 4.108181 2.353821 4.133919 4.586305 21 C 5.942878 3.577100 5.813213 4.189440 1.340483 22 C 1.715558 6.006597 10.146986 5.111230 5.867954 23 C 7.497703 3.587464 1.341106 4.989528 4.889811 24 C 3.981609 7.622090 11.115792 5.148931 6.606870 25 C 7.097820 5.188856 6.301247 4.032967 2.089257 26 C 4.705624 8.724203 12.422811 6.530669 7.789166 27 C 4.968940 8.020940 11.039592 4.835926 6.609464 28 C 6.079611 9.992395 13.521585 7.446524 8.794952 29 C 6.287200 9.382089 12.256465 6.007892 7.765222 30 C 6.759434 10.288458 13.446927 7.222896 8.785014 31 C 8.190468 11.681332 14.707515 8.451322 10.023255 32 H 2.775271 2.360175 6.080140 3.304471 4.075731 33 H 3.334490 3.904185 7.419202 2.568669 2.075252 34 H 3.346082 2.317263 6.386462 3.352840 2.059632 35 H 4.387978 4.966389 6.945095 2.534455 5.202466 36 H 4.787576 3.924803 5.467768 3.116384 5.151489 37 H 3.827539 4.629197 7.092695 3.850281 5.928583 38 H 5.212919 4.584281 6.350676 0.972467 2.488864 39 H 6.458467 4.491685 4.493316 2.328614 3.847635 40 H 6.948999 2.570441 2.608379 5.836211 5.085389 41 H 8.352862 5.191096 2.597629 4.752812 5.391918 42 H 5.822965 3.152997 5.825090 4.845600 2.128032 43 H 2.452441 6.815675 11.105713 6.150793 6.683443 44 H 8.043867 6.190907 6.756447 4.633718 3.130111 45 H 4.439282 8.714758 12.667108 7.041151 8.081643 46 H 4.898206 7.387440 10.111412 3.882242 5.891622 47 H 6.780240 10.858769 14.518131 8.493307 9.731439 48 H 7.108249 9.845578 12.366886 6.148379 8.026334 6 7 8 9 10 6 N 0.000000 7 N 5.130289 0.000000 8 N 6.980025 2.254789 0.000000 9 N 7.612557 10.698052 12.768039 0.000000 10 C 3.203403 2.980922 4.424083 10.334340 0.000000 11 C 2.491434 4.471341 5.864661 10.046188 1.558374 12 C 3.551132 2.430203 3.603352 10.353355 1.548998 13 C 4.652181 3.361862 4.203317 11.780291 1.536037 14 C 3.034532 5.407032 6.926109 10.127947 2.553819 15 C 1.297429 4.929545 6.487641 8.869567 2.546990 16 C 5.509473 4.205438 4.389647 12.885856 2.574303 17 C 5.475757 3.644286 4.509896 12.167624 2.548414 18 C 1.379286 6.027085 7.802559 6.864831 4.411207 19 C 6.842349 5.099632 4.860060 14.184240 3.864217 20 C 6.815269 4.634694 4.967867 13.523855 3.842661 21 C 6.049120 2.199935 1.323611 12.300934 3.533931 22 C 2.314163 6.502329 7.985039 7.766139 4.791674 23 C 7.380643 5.253398 5.111352 14.449684 4.328429 24 C 2.458217 6.738735 8.669642 5.389338 5.515996 25 C 6.440696 1.321883 1.355364 11.802847 4.085032 26 C 3.736022 7.974343 9.821203 4.831787 6.818834 27 C 2.841348 6.461846 8.566263 4.832338 5.546899 28 C 4.873834 8.821062 10.747648 3.509328 7.912096 29 C 4.223943 7.475616 9.609749 3.509784 6.841079 30 C 5.069639 8.599632 10.652119 2.595178 7.922593 31 C 6.470779 9.730620 11.798746 1.159995 9.244079 32 H 3.327950 4.961058 5.978748 10.940140 2.140765 33 H 2.963725 2.720388 4.198923 9.368161 2.164691 34 H 3.990876 3.305023 3.917090 10.997600 2.197736 35 H 2.808396 5.334567 7.110498 9.347191 2.829943 36 H 4.068594 5.512335 6.830488 11.091655 2.771301 37 H 3.275022 6.411619 7.883660 10.194434 3.500352 38 H 3.769399 1.992609 4.082471 9.652715 1.934928 39 H 5.246958 3.539902 4.826357 11.463896 2.713422 40 H 7.577864 5.922475 5.387746 15.027266 4.725765 41 H 7.554748 5.218162 5.569301 13.929850 4.711395 42 H 6.375057 3.227743 2.152829 12.896971 3.924989 43 H 3.356721 7.350449 8.732434 7.730753 5.807829 44 H 7.161915 2.101102 2.150392 12.001524 4.923957 45 H 4.090999 8.430952 10.131255 5.633759 7.126054 46 H 2.472451 5.646745 7.817625 5.649995 4.744243 47 H 5.836494 9.802105 11.669249 3.492062 8.899981 48 H 4.856364 7.560118 9.748492 3.492509 7.154074 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532140 3.910893 3.075525 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166961 3.088393 1.393893 3.837939 4.492073 17 C 3.567074 3.638469 1.394848 3.628311 4.912649 18 C 3.672788 4.411616 5.890163 4.293272 2.217671 19 C 4.447782 4.387820 2.448943 4.861004 5.831816 20 C 4.744643 4.798011 2.438514 4.689433 6.168598 21 C 4.829776 2.528394 3.456417 6.032860 5.414048 22 C 3.915460 4.551103 6.181998 4.770536 2.436316 23 C 5.075505 5.073316 2.792492 5.193670 6.529370 24 C 4.941023 5.523460 7.021083 5.352733 3.585955 25 C 5.612398 3.475156 4.082751 6.531272 6.171761 26 C 6.160047 6.702980 8.326558 6.588474 4.722500 27 C 5.225906 5.710151 7.008906 5.442223 4.126467 28 C 7.353926 7.816617 9.424308 7.674048 5.972484 29 C 6.587290 6.980524 8.277390 6.710101 5.511160 30 C 7.538320 7.938248 9.403754 7.727720 6.302813 31 C 8.919027 9.261879 10.705489 9.041722 7.719918 32 H 1.093368 2.820442 2.635096 2.149376 2.110274 33 H 2.842350 1.091645 3.462450 4.184176 2.624546 34 H 2.746429 1.088995 2.863237 4.224681 3.072403 35 H 2.167554 4.191486 3.541534 1.090542 2.755609 36 H 2.171109 4.245529 2.704381 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726290 38 H 3.224477 2.424254 2.713644 3.780716 3.754854 39 H 3.754684 3.880224 2.130412 3.633852 4.938886 40 H 5.160679 5.067999 3.424297 5.641554 6.474509 41 H 5.625708 5.706009 3.422494 5.392205 7.024272 42 H 4.987970 2.864161 3.752820 6.272092 5.569132 43 H 4.950313 5.421717 7.181564 5.813785 3.495954 44 H 6.467528 4.458266 4.880725 7.254570 7.021154 45 H 6.338547 6.920700 8.607354 6.861636 4.845953 46 H 4.582940 5.062953 6.147817 4.727803 3.726468 47 H 8.289243 8.742356 10.415587 8.629900 6.866054 48 H 7.054466 7.380027 8.513186 7.064684 6.144356 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630568 6.796716 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756218 1.390718 8.135579 2.424634 0.000000 21 C 3.512286 4.146566 6.839057 4.231715 4.779661 22 C 6.655567 7.280648 1.367525 8.010990 8.550828 23 C 2.364911 2.384075 8.635284 1.385967 1.384972 24 C 7.900564 7.769795 1.475712 9.254081 9.142635 25 C 4.684457 4.172298 7.311655 5.295917 4.835157 26 C 9.124131 9.134329 2.510017 10.489404 10.501573 27 C 8.073751 7.529232 2.484027 9.380218 8.907355 28 C 10.313424 10.123093 3.780479 11.671388 11.503201 29 C 9.392540 8.694771 3.763652 10.680786 10.061241 30 C 10.435015 9.928212 4.269688 11.759733 11.305445 31 C 11.782751 11.147592 5.704848 13.092452 12.514360 32 H 2.751611 3.851133 4.310072 3.981718 4.821359 33 H 4.138241 4.472319 3.619742 5.461279 5.724285 34 H 2.923684 4.160082 4.698833 4.202644 5.157663 35 H 4.564359 3.834101 4.110072 5.586237 4.990221 36 H 3.375665 3.006512 5.356523 4.162635 3.855301 37 H 4.557296 4.631796 4.321660 5.525757 5.585536 38 H 3.997454 2.872335 4.913102 5.045446 4.186693 39 H 3.350802 1.082976 6.587388 3.865986 2.145375 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839261 2.163305 8.902045 3.399868 1.083115 42 H 3.413536 4.633218 7.090578 4.060061 5.146702 43 H 7.572855 8.317716 2.212360 8.918017 9.575059 44 H 5.568926 4.711326 8.037572 6.063920 5.265382 45 H 9.262042 9.535399 2.740323 10.627925 10.875487 46 H 7.296805 6.558435 2.673269 8.561109 7.928202 47 H 11.252780 11.158096 4.654791 12.618400 12.535920 48 H 9.717877 8.765493 4.630823 10.952276 10.099650 21 22 23 24 25 21 C 0.000000 22 C 6.887865 0.000000 23 C 4.793436 8.844290 0.000000 24 C 7.843010 2.537889 9.783421 0.000000 25 C 2.091291 7.716077 5.337621 8.015746 0.000000 26 C 8.968708 3.031560 11.090657 1.400533 9.219014 27 C 7.911886 3.763485 9.721626 1.400282 7.722809 28 C 9.999166 4.411651 12.189208 2.421700 10.038025 29 C 9.059678 4.946474 10.951978 2.422021 8.678068 30 C 10.041090 5.207923 12.127725 2.794161 9.793685 31 C 11.273090 6.619127 13.399423 4.229344 10.874272 32 H 4.832735 4.221098 4.846600 5.693979 5.970468 33 H 3.238944 3.841583 6.110545 4.617477 3.884542 34 H 2.644524 4.519279 5.146422 5.957397 4.136241 35 H 6.343443 4.880627 5.735279 4.918602 6.513565 36 H 6.019898 5.791770 4.337519 6.413351 6.495726 37 H 6.910567 4.657008 5.955659 5.393441 7.551920 38 H 3.704664 5.656267 5.087339 5.588764 3.184487 39 H 4.595862 7.261602 3.369155 7.389789 4.182844 40 H 4.722245 8.516205 2.161390 9.973717 6.026505 41 H 5.584072 9.420632 2.144255 9.811984 5.308944 42 H 1.080325 6.935622 4.875558 8.213645 3.150650 43 H 7.626881 1.079885 9.814542 2.942671 8.520661 44 H 3.135550 8.553160 5.900938 8.605808 1.080411 45 H 9.184396 2.744557 11.344307 2.162202 9.659472 46 H 7.222079 4.025517 8.807354 2.146585 6.913842 47 H 10.899317 5.074800 13.184725 3.404352 11.000582 48 H 9.327043 5.884767 11.093236 3.404991 8.707493 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435183 32 H 6.803825 6.149360 8.073738 7.527828 8.391052 33 H 5.757616 4.828374 6.832265 6.066977 6.965588 34 H 7.023567 6.362654 8.230840 7.672749 8.517493 35 H 6.212393 4.762343 7.163766 5.942910 7.048846 36 H 7.669812 6.423107 8.738887 7.661788 8.736558 37 H 6.492466 5.654692 7.606919 6.901316 7.786402 38 H 6.948254 5.177898 7.789939 6.254257 7.489537 39 H 8.782828 6.971213 9.663839 8.044087 9.336613 40 H 11.151025 10.207422 12.381741 11.535248 12.558783 41 H 11.193727 9.449268 12.122596 10.524532 11.819433 42 H 9.271007 8.448532 10.383651 9.653935 10.558272 43 H 2.929456 4.299327 4.257880 5.300024 5.282869 44 H 9.812833 8.162329 10.524564 8.998486 10.153353 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279977 3.311367 0.000000 34 H 9.881800 2.593477 1.778241 0.000000 35 H 8.298192 3.058454 4.283872 4.731155 0.000000 36 H 10.024261 2.492571 4.743946 4.530552 1.775879 37 H 9.105299 2.474347 4.898132 4.856639 1.774418 38 H 8.656554 4.034875 2.572733 3.479125 3.481581 39 H 10.487022 4.307072 4.508513 4.617230 3.520231 40 H 13.918215 4.511745 6.141409 4.678050 6.461733 41 H 12.964790 5.797369 6.571423 6.157467 5.546195 42 H 11.838510 4.756467 3.632027 2.540592 6.742341 43 H 6.622780 5.156423 4.671933 5.293521 5.938731 44 H 11.138770 6.907506 4.774816 5.187907 7.120421 45 H 4.583627 6.828183 6.012252 7.076440 6.644639 46 H 4.597344 5.589884 4.283382 5.827682 3.960817 47 H 2.675813 8.947566 7.746821 9.088852 8.163828 48 H 2.675813 8.060009 6.517740 8.175810 6.188237 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980110 4.815736 0.000000 39 H 3.152686 4.691576 2.393506 0.000000 40 H 4.970417 6.179291 6.022925 4.948349 0.000000 41 H 4.520313 6.286937 4.733628 2.493933 4.298068 42 H 6.245966 7.042943 4.522047 5.253999 4.318966 43 H 6.830348 5.623619 6.644753 8.319429 9.355958 44 H 7.183449 8.308055 3.708329 4.557425 6.825433 45 H 7.949691 6.655101 7.500180 9.294538 11.201779 46 H 5.631670 5.100306 4.219331 5.944363 9.440618 47 H 9.706795 8.492853 8.836201 10.724674 13.291493 48 H 7.932232 7.349055 6.309664 8.009356 11.864021 41 42 43 44 45 41 H 0.000000 42 H 6.041837 0.000000 43 H 10.463835 7.606673 0.000000 44 H 5.539518 4.166574 9.360730 0.000000 45 H 11.637234 9.364796 2.295266 10.335019 0.000000 46 H 8.426145 7.827982 4.765970 7.323280 4.294927 47 H 13.175611 11.237198 4.714648 11.497380 2.454826 48 H 10.460104 10.014873 6.315954 8.904701 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9236561776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815394861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2285 2029. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1629 979. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000595 -0.000003672 -0.000002415 2 9 0.000000385 -0.000002260 -0.000000442 3 9 -0.000000461 0.000002012 0.000000420 4 8 -0.000000230 0.000002090 0.000000620 5 7 -0.000000019 -0.000001075 0.000003059 6 7 -0.000000060 -0.000000448 -0.000001580 7 7 0.000000535 0.000000593 0.000004132 8 7 0.000000213 -0.000000732 0.000005714 9 7 -0.000000387 0.000001926 -0.000000564 10 6 -0.000000208 0.000000135 0.000000302 11 6 0.000000033 -0.000000295 -0.000001690 12 6 0.000000202 -0.000001324 0.000001350 13 6 -0.000000236 0.000000716 0.000000291 14 6 -0.000000284 0.000001103 -0.000003083 15 6 0.000000230 -0.000001094 -0.000001822 16 6 0.000000270 -0.000000557 -0.000000104 17 6 -0.000000373 0.000002421 0.000000661 18 6 0.000000227 -0.000001591 -0.000001811 19 6 -0.000000076 -0.000000156 -0.000000020 20 6 -0.000000508 0.000002875 0.000000636 21 6 0.000000572 -0.000001653 0.000004266 22 6 0.000000546 -0.000003118 -0.000002059 23 6 -0.000000127 0.000001551 0.000000503 24 6 0.000000111 -0.000000849 -0.000001590 25 6 -0.000000221 0.000000383 0.000005654 26 6 0.000000287 -0.000001718 -0.000002019 27 6 -0.000000239 0.000000852 -0.000000835 28 6 0.000000126 -0.000001102 -0.000001685 29 6 -0.000000282 0.000001599 -0.000000562 30 6 -0.000000107 0.000000623 -0.000001067 31 6 -0.000000157 0.000001372 -0.000000807 32 1 0.000000215 -0.000001405 -0.000002189 33 1 0.000000209 -0.000001414 0.000001576 34 1 0.000000496 -0.000002573 0.000001071 35 1 -0.000000448 0.000002170 -0.000002688 36 1 -0.000000365 0.000001745 -0.000003037 37 1 -0.000000219 0.000000692 -0.000004426 38 1 -0.000000103 0.000001737 0.000001924 39 1 -0.000000658 0.000003333 0.000000810 40 1 0.000000215 -0.000001169 -0.000000176 41 1 -0.000000750 0.000004220 0.000000936 42 1 0.000000500 -0.000002831 0.000003747 43 1 0.000000706 -0.000004370 -0.000002317 44 1 -0.000000121 0.000001601 0.000006566 45 1 0.000000485 -0.000003050 -0.000002621 46 1 -0.000000281 0.000001632 -0.000000456 47 1 0.000000275 -0.000001828 -0.000002157 48 1 -0.000000511 0.000002905 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006566 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000082 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -1.18D-11 DEPred=-3.18D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-8.98929220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A15 1.94511 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14145 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 -0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07406 A72 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00000 0.00001 0.00001 -2.84318 D6 -0.75744 0.00000 0.00000 0.00001 0.00001 -0.75743 D7 1.35574 0.00000 0.00000 0.00001 0.00001 1.35576 D8 3.03744 -0.00000 0.00000 -0.00001 -0.00001 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02794 D11 1.05842 -0.00000 0.00000 -0.00001 -0.00001 1.05841 D12 3.12155 -0.00000 0.00000 -0.00001 -0.00001 3.12154 D13 1.97339 -0.00000 0.00000 -0.00001 -0.00001 1.97338 D14 -2.22344 -0.00000 0.00000 -0.00001 -0.00001 -2.22345 D15 -0.16032 0.00000 0.00000 -0.00001 -0.00001 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02902 D19 0.11910 0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 -0.00001 -0.00001 -0.92119 D31 1.25051 -0.00000 0.00000 -0.00001 -0.00001 1.25050 D32 -2.98702 -0.00000 0.00000 -0.00001 -0.00001 -2.98703 D33 -2.99199 -0.00000 0.00000 -0.00001 -0.00001 -2.99200 D34 -0.82030 -0.00000 0.00000 -0.00001 -0.00001 -0.82031 D35 1.22535 -0.00000 0.00000 -0.00001 -0.00001 1.22535 D36 1.17485 0.00000 0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 0.00000 0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 0.00000 0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 -0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 -0.00000 -3.07156 D49 0.06359 0.00000 0.00000 -0.00001 -0.00001 0.06358 D50 1.14877 -0.00000 0.00000 -0.00001 -0.00001 1.14876 D51 -1.99928 -0.00000 0.00000 -0.00001 -0.00001 -1.99929 D52 -0.96993 -0.00000 0.00000 -0.00001 -0.00001 -0.96994 D53 2.16521 -0.00000 0.00000 -0.00001 -0.00001 2.16520 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 -0.00000 0.00000 -0.00000 -0.00000 1.92999 D64 -1.22228 -0.00000 0.00000 -0.00001 -0.00001 -1.22228 D65 -2.17096 0.00000 0.00000 -0.00000 -0.00000 -2.17097 D66 0.95996 -0.00000 0.00000 -0.00001 -0.00001 0.95995 D67 -0.10476 -0.00000 0.00000 -0.00000 -0.00000 -0.10476 D68 3.02616 -0.00000 0.00000 -0.00001 -0.00001 3.02616 D69 -0.00454 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92627 -0.00000 0.00000 -0.00004 -0.00004 -2.92631 D90 0.21695 -0.00000 0.00000 -0.00003 -0.00003 0.21691 D91 0.22999 -0.00000 0.00000 -0.00004 -0.00004 0.22995 D92 -2.90998 -0.00000 0.00000 -0.00004 -0.00004 -2.91001 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13283 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.827644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701245 2.596201 2 9 0 -3.549684 -0.999973 1.766486 3 9 0 -6.991851 -0.956899 -1.399026 4 8 0 -0.814831 0.236537 -1.265603 5 7 0 -2.119255 2.019135 0.700699 6 7 0 1.555791 -1.052665 0.249854 7 7 0 -1.848979 2.725772 -0.421568 8 7 0 -3.658839 3.572145 0.623485 9 7 0 8.633215 0.990202 -1.670510 10 6 0 -1.514161 -0.222347 -0.134557 11 6 0 -0.878705 -1.580821 0.288847 12 6 0 -1.367245 0.817531 1.004065 13 6 0 -2.998765 -0.433025 -0.467694 14 6 0 -0.818953 -2.561841 -0.886519 15 6 0 0.489518 -1.408354 0.897827 16 6 0 -3.943041 -0.806172 0.487314 17 6 0 -3.470916 -0.247423 -1.767011 18 6 0 2.659049 -0.984241 1.074821 19 6 0 -5.286131 -0.988501 0.208119 20 6 0 -4.810070 -0.419736 -2.100283 21 6 0 -3.203863 2.529758 1.300519 22 6 0 2.417615 -1.300326 2.383226 23 6 0 -5.695387 -0.787372 -1.100682 24 6 0 3.954105 -0.573982 0.498415 25 6 0 -2.799322 3.644588 -0.421979 26 6 0 5.152289 -0.726585 1.207332 27 6 0 3.990554 -0.017031 -0.785822 28 6 0 6.357728 -0.323916 0.655570 29 6 0 5.190595 0.387139 -1.349158 30 6 0 6.379800 0.236066 -0.627268 31 6 0 7.626006 0.652851 -1.204342 32 1 0 -1.530179 -1.997608 1.061715 33 1 0 -0.313103 1.081636 1.107608 34 1 0 -1.735296 0.429385 1.952638 35 1 0 -0.160351 -2.178866 -1.666811 36 1 0 -1.815115 -2.714650 -1.308427 37 1 0 -0.436382 -3.527047 -0.546645 38 1 0 -1.012757 1.183334 -1.366063 39 1 0 -2.758121 0.033461 -2.532430 40 1 0 -5.983028 -1.275027 0.985238 41 1 0 -5.163971 -0.273222 -3.113410 42 1 0 -3.613224 2.120645 2.212742 43 1 0 3.102531 -1.307143 3.218088 44 1 0 -2.866939 4.390552 -1.200601 45 1 0 5.152791 -1.174195 2.194886 46 1 0 3.064277 0.097129 -1.336153 47 1 0 7.280727 -0.446862 1.210486 48 1 0 5.210260 0.820026 -2.342848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755394 4.676627 0.000000 4 O 4.599865 4.266373 6.292668 0.000000 5 N 5.073734 3.506714 6.083405 2.957283 0.000000 6 N 2.560113 5.326239 8.705755 3.094916 4.810945 7 N 5.960617 4.643399 6.400518 2.824562 1.353465 8 N 7.159245 4.714088 5.975932 4.773187 2.188177 9 N 9.348027 12.813928 15.748257 9.486702 11.058795 10 C 3.851054 2.891716 5.669527 1.406735 2.467394 11 C 2.834481 3.107238 6.372499 2.392319 3.829918 12 C 3.663056 2.940688 6.368645 2.407096 1.449622 13 C 5.014809 2.369916 4.133590 2.419616 2.855129 14 C 3.920869 4.115186 6.398685 2.823940 5.019500 15 C 1.745042 4.151686 7.839019 3.014535 4.311872 16 C 5.234251 1.352246 3.588348 3.734389 3.369583 17 C 6.251325 3.613604 3.610506 2.745981 3.613013 18 C 2.534341 6.247161 9.962959 4.362996 5.656186 19 C 6.542592 2.333214 2.343800 4.864679 4.395180 20 C 7.400048 4.108181 2.353821 4.133923 4.586292 21 C 5.942884 3.577111 5.813190 4.189430 1.340483 22 C 1.715558 6.006599 10.146991 5.111224 5.867956 23 C 7.497708 3.587463 1.341107 4.989531 4.889803 24 C 3.981610 7.622094 11.115794 5.148928 6.606882 25 C 7.097816 5.188870 6.301238 4.032954 2.089256 26 C 4.705624 8.724203 12.422813 6.530661 7.789160 27 C 4.968942 8.020950 11.039592 4.835929 6.609500 28 C 6.079612 9.992397 13.521586 7.446517 8.794952 29 C 6.287202 9.382099 12.256464 6.007895 7.765258 30 C 6.759436 10.288465 13.446927 7.222894 8.785031 31 C 8.190471 11.681339 14.707513 8.451319 10.023274 32 H 2.775271 2.360165 6.080146 3.304472 4.075730 33 H 3.334485 3.904186 7.419199 2.568668 2.075251 34 H 3.346088 2.317265 6.386455 3.352839 2.059632 35 H 4.387980 4.966376 6.945092 2.534459 5.202463 36 H 4.787576 3.924784 5.467769 3.116393 5.151486 37 H 3.827540 4.629182 7.092700 3.850285 5.928581 38 H 5.212907 4.584287 6.350689 0.972467 2.488856 39 H 6.458472 4.491685 4.493316 2.328619 3.847619 40 H 6.949002 2.570441 2.608380 5.836212 5.085391 41 H 8.352869 5.191095 2.597628 4.752816 5.391903 42 H 5.822979 3.153005 5.825056 4.845591 2.128032 43 H 2.452441 6.815678 11.105718 6.150786 6.683445 44 H 8.043861 6.190921 6.756442 4.633704 3.130110 45 H 4.439282 8.714755 12.667114 7.041141 8.081622 46 H 4.898209 7.387454 10.111411 3.882253 5.891679 47 H 6.780240 10.858769 14.518133 8.493298 9.731428 48 H 7.108251 9.845590 12.366883 6.148385 8.026384 6 7 8 9 10 6 N 0.000000 7 N 5.130288 0.000000 8 N 6.980031 2.254789 0.000000 9 N 7.612557 10.698058 12.768062 0.000000 10 C 3.203406 2.980920 4.424075 10.334344 0.000000 11 C 2.491434 4.471339 5.864656 10.046186 1.558374 12 C 3.551142 2.430202 3.603351 10.353374 1.548997 13 C 4.652183 3.361864 4.203302 11.780292 1.536038 14 C 3.034529 5.407031 6.926098 10.127938 2.553819 15 C 1.297429 4.929540 6.487641 8.869567 2.546990 16 C 5.509474 4.205448 4.389644 12.885859 2.574302 17 C 5.475760 3.644281 4.509865 12.167621 2.548415 18 C 1.379286 6.027081 7.802568 6.864832 4.411209 19 C 6.842350 5.099642 4.860051 14.184241 3.864217 20 C 6.815272 4.634692 4.967833 13.523850 3.842662 21 C 6.049129 2.199935 1.323611 12.300961 3.533924 22 C 2.314163 6.502319 7.985045 7.766142 4.791674 23 C 7.380645 5.253403 5.111328 14.449682 4.328429 24 C 2.458217 6.738734 8.669655 5.389339 5.515999 25 C 6.440696 1.321883 1.355364 11.802859 4.085026 26 C 3.736025 7.974323 9.821198 4.831787 6.818833 27 C 2.841343 6.461873 8.566303 4.832338 5.546909 28 C 4.873836 8.821047 10.747648 3.509329 7.912096 29 C 4.223940 7.475642 9.609789 3.509784 6.841088 30 C 5.069638 8.599637 10.652139 2.595178 7.922597 31 C 6.470778 9.730625 11.798769 1.159995 9.244083 32 H 3.327950 4.961057 5.978744 10.940139 2.140765 33 H 2.963740 2.720382 4.198923 9.368186 2.164691 34 H 3.990890 3.305023 3.917091 10.997624 2.197735 35 H 2.808395 5.334564 7.110485 9.347182 2.829942 36 H 4.068592 5.512337 6.830475 11.091646 2.771302 37 H 3.275017 6.411617 7.883651 10.194420 3.500353 38 H 3.769393 1.992599 4.082458 9.652707 1.934929 39 H 5.246963 3.539890 4.826321 11.463891 2.713423 40 H 7.577864 5.922488 5.387745 15.027269 4.725764 41 H 7.554752 5.218156 5.569259 13.929843 4.711397 42 H 6.375072 3.227744 2.152829 12.897007 3.924983 43 H 3.356721 7.350439 8.732442 7.730759 5.807828 44 H 7.161912 2.101101 2.150392 12.001530 4.923951 45 H 4.091006 8.430917 10.131233 5.633759 7.126050 46 H 2.472443 5.646797 7.817685 5.649995 4.744259 47 H 5.836497 9.802078 11.669237 3.492064 8.899978 48 H 4.856359 7.560162 9.748549 3.492509 7.154085 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526746 2.528205 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900589 3.870921 2.495299 0.000000 16 C 3.166958 3.088392 1.393893 3.837931 4.492073 17 C 3.567080 3.638464 1.394848 3.628320 4.912653 18 C 3.672788 4.411625 5.890166 4.293271 2.217671 19 C 4.447782 4.387818 2.448943 4.860998 5.831817 20 C 4.744649 4.798005 2.438514 4.689440 6.168603 21 C 4.829773 2.528393 3.456403 6.032853 5.414051 22 C 3.915460 4.551106 6.182000 4.770537 2.436317 23 C 5.075508 5.073312 2.792492 5.193670 6.529373 24 C 4.941022 5.523474 7.021085 5.352730 3.585955 25 C 5.612392 3.475154 4.082743 6.531265 6.171756 26 C 6.160051 6.702979 8.326558 6.588483 4.722503 27 C 5.225901 5.710184 7.008911 5.442202 4.126464 28 C 7.353929 7.816621 9.424308 7.674054 5.972486 29 C 6.587286 6.980556 8.277394 6.710081 5.511157 30 C 7.538319 7.938266 9.403756 7.727713 6.302813 31 C 8.919026 9.261897 10.705490 9.041714 7.719918 32 H 1.093368 2.820440 2.635101 2.149375 2.110274 33 H 2.842351 1.091645 3.462449 4.184179 2.624549 34 H 2.746430 1.088995 2.863234 4.224681 3.072411 35 H 2.167554 4.191488 3.541530 1.090542 2.755610 36 H 2.171109 4.245528 2.704380 1.092563 3.447506 37 H 2.163675 4.706014 4.018086 1.092474 2.726289 38 H 3.224477 2.424248 2.713652 3.780722 3.754846 39 H 3.754692 3.880219 2.130412 3.633866 4.938891 40 H 5.160676 5.067998 3.424296 5.641545 6.474509 41 H 5.625715 5.706003 3.422495 5.392216 7.024278 42 H 4.987967 2.864162 3.752802 6.272084 5.569140 43 H 4.950313 5.421719 7.181566 5.813786 3.495954 44 H 6.467521 4.458264 4.880720 7.254561 7.021147 45 H 6.338555 6.920687 8.607353 6.861658 4.845958 46 H 4.582931 5.063002 6.147825 4.727766 3.726463 47 H 8.289247 8.742352 10.415586 8.629912 6.866057 48 H 7.054459 7.380069 8.513192 7.064654 6.144352 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630571 6.796719 0.000000 19 C 1.383866 2.783045 7.992314 0.000000 20 C 2.756217 1.390718 8.135582 2.424634 0.000000 21 C 3.512281 4.146539 6.839070 4.231705 4.779631 22 C 6.655570 7.280650 1.367525 8.010994 8.550832 23 C 2.364911 2.384075 8.635287 1.385967 1.384972 24 C 7.900567 7.769796 1.475712 9.254083 9.142636 25 C 4.684461 4.172277 7.311654 5.295919 4.835137 26 C 9.124132 9.134329 2.510018 10.489406 10.501574 27 C 8.073757 7.529233 2.484027 9.380222 8.907354 28 C 10.313424 10.123092 3.780479 11.671390 11.503200 29 C 9.392546 8.694771 3.763652 10.680790 10.061239 30 C 10.435018 9.928212 4.269689 11.759736 11.305443 31 C 11.782754 11.147590 5.704849 13.092454 12.514357 32 H 2.751610 3.851142 4.310072 3.981720 4.821369 33 H 4.138240 4.472316 3.619754 5.461278 5.724281 34 H 2.923681 4.160076 4.698849 4.202639 5.157656 35 H 4.564350 3.834104 4.110072 5.586229 4.990222 36 H 3.375654 3.006524 5.356522 4.162626 3.855311 37 H 4.557289 4.631806 4.321656 5.525753 5.585546 38 H 3.997462 2.872346 4.913091 5.045457 4.186705 39 H 3.350802 1.082976 6.587391 3.865986 2.145374 40 H 2.151581 3.865431 8.647432 1.082440 3.409956 41 H 3.839260 2.163305 8.902049 3.399868 1.083115 42 H 3.413523 4.633188 7.090599 4.060040 5.146666 43 H 7.572858 8.317718 2.212360 8.918021 9.575063 44 H 5.568932 4.711307 8.037568 6.063926 5.265364 45 H 9.262041 9.535401 2.740324 10.627927 10.875491 46 H 7.296814 6.558437 2.673269 8.561114 7.928202 47 H 11.252779 11.158095 4.654791 12.618400 12.535920 48 H 9.717883 8.765492 4.630823 10.952280 10.099647 21 22 23 24 25 21 C 0.000000 22 C 6.887875 0.000000 23 C 4.793414 8.844294 0.000000 24 C 7.843028 2.537891 9.783423 0.000000 25 C 2.091291 7.716073 5.337612 8.015749 0.000000 26 C 8.968708 3.031559 11.090658 1.400533 9.218998 27 C 7.911927 3.763489 9.721627 1.400282 7.722840 28 C 9.999172 4.411651 12.189209 2.421700 10.038013 29 C 9.059720 4.946478 10.951978 2.422021 8.678099 30 C 10.041115 5.207925 12.127725 2.794161 9.793694 31 C 11.273117 6.619130 13.399422 4.229344 10.874284 32 H 4.832732 4.221098 4.846606 5.693979 5.970465 33 H 3.238945 3.841584 6.110542 4.617495 3.884539 34 H 2.644526 4.519289 5.146414 5.957416 4.136241 35 H 6.343434 4.880629 5.735275 4.918599 6.513555 36 H 6.019886 5.791771 4.337519 6.413348 6.495718 37 H 6.910561 4.657009 5.955662 5.393434 7.551913 38 H 3.704654 5.656252 5.087351 5.588753 3.184475 39 H 4.595833 7.261605 3.369154 7.389790 4.182815 40 H 4.722240 8.516208 2.161390 9.973719 6.026513 41 H 5.584039 9.420636 2.144255 9.811985 5.308917 42 H 1.080325 6.935641 4.875526 8.213671 3.150650 43 H 7.626893 1.079885 9.814546 2.942673 8.520657 44 H 3.135550 8.553152 5.900933 8.605806 1.080411 45 H 9.184380 2.744553 11.344311 2.162202 9.659439 46 H 7.222140 4.025522 8.807355 2.146585 6.913897 47 H 10.899312 5.074798 13.184725 3.404352 11.000559 48 H 9.327099 5.884771 11.093235 3.404991 8.707543 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385929 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803829 6.149356 8.073740 7.527824 8.391051 33 H 5.757614 4.828417 6.832269 6.067019 6.965611 34 H 7.023573 6.362689 8.230850 7.672784 8.517516 35 H 6.212404 4.762320 7.163774 5.942887 7.048839 36 H 7.669821 6.423087 8.738893 7.661770 8.736552 37 H 6.492478 5.654661 7.606925 6.901286 7.786390 38 H 6.948233 5.177903 7.789920 6.254261 7.489529 39 H 8.782828 6.971213 9.663838 8.044085 9.336611 40 H 11.151026 10.207426 12.381743 11.535252 12.558786 41 H 11.193729 9.449266 12.122596 10.524528 11.819430 42 H 9.271018 8.448579 10.383667 9.653983 10.558306 43 H 2.929453 4.299334 4.257880 5.300032 5.282874 44 H 9.812810 8.162355 10.524546 8.998513 10.153356 45 H 1.084260 3.402124 2.131746 3.872911 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146742 3.872368 1.083962 3.408223 2.157637 48 H 3.872873 2.147714 3.408195 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797738 0.000000 33 H 8.280001 3.311363 0.000000 34 H 9.881824 2.593475 1.778241 0.000000 35 H 8.298184 3.058453 4.283878 4.731156 0.000000 36 H 10.024253 2.492570 4.743949 4.530548 1.775879 37 H 9.105285 2.474347 4.898134 4.856639 1.774418 38 H 8.656546 4.034876 2.572723 3.479120 3.481585 39 H 10.487019 4.307082 4.508510 4.617224 3.520241 40 H 13.918217 4.511744 6.141407 4.678045 6.461722 41 H 12.964785 5.797380 6.571419 6.157459 5.546200 42 H 11.838545 4.756464 3.632032 2.540596 6.742334 43 H 6.622785 5.156423 4.671932 5.293531 5.938733 44 H 11.138775 6.907503 4.774812 5.187907 7.120409 45 H 4.583627 6.828190 6.012234 7.076433 6.644664 46 H 4.597344 5.589877 4.283447 5.827731 3.960772 47 H 2.675814 8.947570 7.746815 9.088854 8.163842 48 H 2.675812 8.060002 6.517794 8.175852 6.188202 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980123 4.815740 0.000000 39 H 3.152706 4.691592 2.393516 0.000000 40 H 4.970403 6.179283 6.022935 4.948348 0.000000 41 H 4.520328 6.286951 4.733641 2.493933 4.298068 42 H 6.245951 7.042937 4.522038 5.253970 4.318950 43 H 6.830348 5.623620 6.644736 8.319431 9.355962 44 H 7.183443 8.308047 3.708317 4.557396 6.825445 45 H 7.949712 6.655131 7.500153 9.294541 11.201780 46 H 5.631637 5.100254 4.219353 5.944363 9.440625 47 H 9.706808 8.492869 8.836177 10.724672 13.291493 48 H 7.932204 7.349011 6.309679 8.009353 11.864026 41 42 43 44 45 41 H 0.000000 42 H 6.041797 0.000000 43 H 10.463839 7.606695 0.000000 44 H 5.539493 4.166573 9.360722 0.000000 45 H 11.637239 9.364791 2.295253 10.334981 0.000000 46 H 8.426142 7.828045 4.765979 7.323331 4.294927 47 H 13.175611 11.237205 4.714644 11.497349 2.454825 48 H 10.460097 10.014933 6.315963 8.904748 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833778 0.0627172 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237829182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8816662081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3366 3148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3341 2933. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000514 -0.000003235 -0.000002208 2 9 0.000000403 -0.000002234 -0.000000407 3 9 -0.000000200 0.000002006 0.000000517 4 8 -0.000000302 0.000001250 0.000000524 5 7 0.000000471 -0.000000735 0.000003590 6 7 0.000000351 -0.000000137 -0.000001726 7 7 -0.000000334 0.000000680 0.000003751 8 7 0.000000407 -0.000000768 0.000005655 9 7 -0.000000251 0.000001981 -0.000000581 10 6 0.000000265 0.000000151 -0.000000020 11 6 -0.000000001 -0.000000460 -0.000001853 12 6 0.000000329 -0.000001449 0.000001756 13 6 0.000000116 0.000000661 0.000000160 14 6 -0.000000267 0.000001182 -0.000003050 15 6 -0.000000012 -0.000001550 -0.000001728 16 6 -0.000000180 -0.000000706 0.000000268 17 6 -0.000000493 0.000002346 0.000000420 18 6 0.000000257 -0.000001484 -0.000001766 19 6 0.000000139 -0.000000137 0.000000102 20 6 -0.000000518 0.000002870 0.000000730 21 6 -0.000000097 -0.000001478 0.000004105 22 6 0.000000537 -0.000003388 -0.000002367 23 6 -0.000000384 0.000001631 0.000000181 24 6 0.000000029 -0.000000755 -0.000001529 25 6 0.000000067 0.000000734 0.000005776 26 6 0.000000126 -0.000001841 -0.000002039 27 6 -0.000000119 0.000000878 -0.000000720 28 6 0.000000264 -0.000001130 -0.000001694 29 6 -0.000000448 0.000001685 -0.000000662 30 6 -0.000000211 0.000000604 -0.000000993 31 6 -0.000000252 0.000001309 -0.000000812 32 1 0.000000134 -0.000001317 -0.000002181 33 1 0.000000363 -0.000001523 0.000001634 34 1 0.000000447 -0.000002553 0.000001177 35 1 -0.000000410 0.000002196 -0.000002764 36 1 -0.000000399 0.000001758 -0.000003052 37 1 -0.000000227 0.000000716 -0.000004415 38 1 -0.000000415 0.000001834 0.000001931 39 1 -0.000000491 0.000003407 0.000000776 40 1 0.000000187 -0.000001145 -0.000000196 41 1 -0.000000675 0.000004193 0.000000975 42 1 0.000000683 -0.000002886 0.000003733 43 1 0.000000691 -0.000004403 -0.000002328 44 1 -0.000000117 0.000001584 0.000006594 45 1 0.000000501 -0.000003123 -0.000002675 46 1 -0.000000275 0.000001706 -0.000000439 47 1 0.000000296 -0.000001887 -0.000002182 48 1 -0.000000498 0.000002965 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006594 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000115 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 1.36D-11 DEPred=-1.83D-11 R=-7.46D-01 Trust test=-7.46D-01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.87209697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25543 0.74457 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 -0.00000 -0.00000 0.00000 -0.00000 2.53432 R5 2.65834 -0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 0.00000 2.45179 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 -0.00000 0.00000 2.63408 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 -0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87494 -0.00000 -0.00000 0.00000 -0.00000 1.87493 A3 2.09752 0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92927 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93203 0.00000 0.00000 -0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 -0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 -0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 -0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12002 -0.00000 -0.00000 0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 0.00000 -0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 -0.00000 0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 -0.00000 0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 -0.00000 0.00000 2.07406 A72 2.10751 0.00000 -0.00000 0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 -0.00000 0.00000 2.09794 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 -0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 -0.00000 0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84318 -0.00000 -0.00001 0.00000 -0.00001 -2.84318 D6 -0.75743 -0.00000 -0.00001 0.00000 -0.00001 -0.75743 D7 1.35576 0.00000 -0.00001 0.00000 -0.00000 1.35575 D8 3.03744 0.00000 0.00000 -0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 -0.00000 0.00000 0.00982 D10 -1.02794 0.00000 0.00001 -0.00000 0.00000 -1.02794 D11 1.05841 0.00000 0.00001 -0.00000 0.00000 1.05842 D12 3.12154 -0.00000 0.00001 -0.00000 0.00000 3.12154 D13 1.97338 0.00000 0.00001 -0.00000 0.00000 1.97338 D14 -2.22345 0.00000 0.00001 -0.00000 0.00000 -2.22345 D15 -0.16033 -0.00000 0.00001 -0.00000 0.00000 -0.16032 D16 -0.01599 -0.00000 -0.00000 0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 -0.00000 0.00000 -0.00000 -3.02902 D19 0.11911 -0.00000 -0.00000 0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13798 0.00000 -0.00000 0.00000 0.00000 -3.13798 D22 0.00217 0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D25 3.13553 -0.00000 -0.00000 0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92119 0.00000 0.00001 -0.00000 0.00000 -0.92118 D31 1.25050 0.00000 0.00001 -0.00000 0.00000 1.25051 D32 -2.98703 0.00000 0.00001 -0.00000 0.00000 -2.98703 D33 -2.99200 0.00000 0.00000 -0.00000 0.00000 -2.99199 D34 -0.82031 0.00000 0.00000 -0.00000 0.00000 -0.82030 D35 1.22535 0.00000 0.00000 -0.00000 0.00000 1.22535 D36 1.17484 -0.00000 0.00000 -0.00000 0.00000 1.17484 D37 -2.93665 -0.00000 0.00000 -0.00000 0.00000 -2.93665 D38 -0.89100 -0.00000 0.00000 -0.00000 0.00000 -0.89100 D39 1.23015 0.00000 0.00000 -0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 -0.00000 0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 -0.00000 0.00000 1.20381 D48 -3.07156 -0.00000 0.00000 -0.00000 0.00000 -3.07155 D49 0.06358 -0.00000 0.00000 0.00000 0.00001 0.06359 D50 1.14876 0.00000 0.00001 -0.00000 0.00000 1.14876 D51 -1.99929 0.00000 0.00001 -0.00000 0.00001 -1.99928 D52 -0.96994 0.00000 0.00001 -0.00000 0.00000 -0.96993 D53 2.16520 0.00000 0.00001 0.00000 0.00001 2.16521 D54 1.11856 0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 0.00000 -0.00000 0.00000 -3.12415 D61 1.05666 -0.00000 0.00000 -0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00000 0.00001 1.92999 D64 -1.22228 0.00000 0.00000 0.00000 0.00001 -1.22228 D65 -2.17097 0.00000 0.00000 0.00000 0.00001 -2.17096 D66 0.95995 0.00000 0.00000 0.00000 0.00001 0.95996 D67 -0.10476 0.00000 0.00000 0.00000 0.00001 -0.10476 D68 3.02616 0.00000 0.00001 0.00000 0.00001 3.02616 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 0.00000 -0.00000 0.01625 D75 0.00276 -0.00000 -0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 -0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92631 0.00000 0.00003 0.00000 0.00003 -2.92628 D90 0.21691 0.00000 0.00003 0.00000 0.00003 0.21694 D91 0.22995 0.00000 0.00003 0.00000 0.00003 0.22998 D92 -2.91001 0.00000 0.00003 0.00000 0.00003 -2.90998 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02402 D103 0.00932 -0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13283 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12349 0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 -0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 0.00000 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.009113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701250 2.596201 2 9 0 -3.549683 -0.999953 1.766492 3 9 0 -6.991853 -0.956904 -1.399017 4 8 0 -0.814832 0.236526 -1.265612 5 7 0 -2.119247 2.019138 0.700688 6 7 0 1.555789 -1.052666 0.249855 7 7 0 -1.848976 2.725769 -0.421583 8 7 0 -3.658825 3.572153 0.623479 9 7 0 8.633210 0.990220 -1.670498 10 6 0 -1.514161 -0.222350 -0.134562 11 6 0 -0.878707 -1.580824 0.288848 12 6 0 -1.367238 0.817533 1.004056 13 6 0 -2.998765 -0.433027 -0.467693 14 6 0 -0.818957 -2.561848 -0.886514 15 6 0 0.489516 -1.408357 0.897827 16 6 0 -3.943041 -0.806163 0.487319 17 6 0 -3.470917 -0.247438 -1.767012 18 6 0 2.659047 -0.984244 1.074821 19 6 0 -5.286132 -0.988492 0.208127 20 6 0 -4.810072 -0.419752 -2.100282 21 6 0 -3.203849 2.529767 1.300513 22 6 0 2.417614 -1.300332 2.383225 23 6 0 -5.695389 -0.787377 -1.100676 24 6 0 3.954102 -0.573981 0.498417 25 6 0 -2.799315 3.644589 -0.421991 26 6 0 5.152290 -0.726615 1.207320 27 6 0 3.990546 -0.016995 -0.785805 28 6 0 6.357728 -0.323942 0.655561 29 6 0 5.190586 0.387181 -1.349138 30 6 0 6.379796 0.236076 -0.627262 31 6 0 7.626001 0.652866 -1.204333 32 1 0 -1.530183 -1.997607 1.061717 33 1 0 -0.313095 1.081636 1.107594 34 1 0 -1.735287 0.429391 1.952632 35 1 0 -0.160353 -2.178878 -1.666807 36 1 0 -1.815119 -2.714656 -1.308423 37 1 0 -0.436389 -3.527054 -0.546636 38 1 0 -1.012761 1.183322 -1.366078 39 1 0 -2.758123 0.033436 -2.532435 40 1 0 -5.983029 -1.275010 0.985249 41 1 0 -5.163973 -0.273248 -3.113410 42 1 0 -3.613204 2.120659 2.212742 43 1 0 3.102531 -1.307150 3.218087 44 1 0 -2.866934 4.390550 -1.200616 45 1 0 5.152795 -1.174255 2.194861 46 1 0 3.064266 0.097190 -1.336125 47 1 0 7.280730 -0.446913 1.210466 48 1 0 5.210248 0.820095 -2.342817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755390 4.676627 0.000000 4 O 4.599869 4.266373 6.292667 0.000000 5 N 5.073739 3.506707 6.083410 2.957286 0.000000 6 N 2.560113 5.326238 8.705753 3.094915 4.810937 7 N 5.960625 4.643391 6.400519 2.824565 1.353465 8 N 7.159248 4.714079 5.975946 4.773193 2.188177 9 N 9.348026 12.813921 15.748257 9.486700 11.058776 10 C 3.851057 2.891716 5.669526 1.406735 2.467395 11 C 2.834481 3.107242 6.372497 2.392318 3.829919 12 C 3.663060 2.940685 6.368648 2.407097 1.449622 13 C 5.014809 2.369915 4.133590 2.419615 2.855132 14 C 3.920867 4.115194 6.398683 2.823938 5.019501 15 C 1.745042 4.151687 7.839017 3.014536 4.311870 16 C 5.234251 1.352246 3.588348 3.734389 3.369581 17 C 6.251324 3.613604 3.610506 2.745981 3.613021 18 C 2.534341 6.247158 9.962956 4.362997 5.656180 19 C 6.542590 2.333214 2.343799 4.864678 4.395181 20 C 7.400046 4.108181 2.353821 4.133922 4.586301 21 C 5.942886 3.577102 5.813202 4.189434 1.340483 22 C 1.715558 6.006598 10.146988 5.111228 5.867957 23 C 7.497706 3.587464 1.341106 4.989531 4.889808 24 C 3.981609 7.622090 11.115792 5.148927 6.606871 25 C 7.097822 5.188861 6.301245 4.032960 2.089257 26 C 4.705625 8.724203 12.422811 6.530664 7.789164 27 C 4.968940 8.020940 11.039590 4.835923 6.609468 28 C 6.079611 9.992395 13.521585 7.446519 8.794951 29 C 6.287200 9.382089 12.256463 6.007888 7.765226 30 C 6.759435 10.288458 13.446925 7.222891 8.785015 31 C 8.190469 11.681332 14.707512 8.451317 10.023256 32 H 2.775271 2.360170 6.080141 3.304472 4.075730 33 H 3.334493 3.904184 7.419201 2.568668 2.075251 34 H 3.346089 2.317263 6.386459 3.352839 2.059632 35 H 4.387977 4.966384 6.945093 2.534458 5.202464 36 H 4.787574 3.924796 5.467767 3.116389 5.151487 37 H 3.827535 4.629190 7.092696 3.850283 5.928581 38 H 5.212915 4.584284 6.350685 0.972467 2.488859 39 H 6.458470 4.491685 4.493316 2.328618 3.847630 40 H 6.949001 2.570441 2.608380 5.836212 5.085390 41 H 8.352866 5.191095 2.597629 4.752815 5.391914 42 H 5.822976 3.152997 5.825072 4.845595 2.128032 43 H 2.452441 6.815677 11.105715 6.150790 6.683446 44 H 8.043868 6.190912 6.756448 4.633710 3.130110 45 H 4.439283 8.714758 12.667110 7.041147 8.081640 46 H 4.898206 7.387440 10.111409 3.882240 5.891630 47 H 6.780241 10.858770 14.518131 8.493302 9.731437 48 H 7.108249 9.845577 12.366882 6.148375 8.026340 6 7 8 9 10 6 N 0.000000 7 N 5.130285 0.000000 8 N 6.980025 2.254789 0.000000 9 N 7.612557 10.698044 12.768039 0.000000 10 C 3.203403 2.980921 4.424078 10.334339 0.000000 11 C 2.491434 4.471340 5.864658 10.046187 1.558374 12 C 3.551134 2.430203 3.603351 10.353358 1.548997 13 C 4.652181 3.361864 4.203309 11.780289 1.536038 14 C 3.034532 5.407032 6.926103 10.127945 2.553819 15 C 1.297429 4.929542 6.487641 8.869567 2.546990 16 C 5.509472 4.205444 4.389644 12.885855 2.574302 17 C 5.475757 3.644287 4.509882 12.167621 2.548415 18 C 1.379286 6.027080 7.802562 6.864831 4.411208 19 C 6.842349 5.099638 4.860055 14.184238 3.864217 20 C 6.815270 4.634697 4.967852 13.523851 3.842662 21 C 6.049121 2.199935 1.323611 12.300938 3.533927 22 C 2.314163 6.502325 7.985044 7.766140 4.791675 23 C 7.380643 5.253404 5.111341 14.449681 4.328429 24 C 2.458217 6.738729 8.669644 5.389338 5.515996 25 C 6.440692 1.321883 1.355364 11.802842 4.085028 26 C 3.736023 7.974334 9.821202 4.831787 6.818834 27 C 2.841346 6.461844 8.566268 4.832338 5.546899 28 C 4.873834 8.821053 10.747647 3.509328 7.912095 29 C 4.223942 7.475613 9.609753 3.509784 6.841079 30 C 5.069638 8.599626 10.652120 2.595178 7.922592 31 C 6.470778 9.730613 11.798747 1.159995 9.244078 32 H 3.327950 4.961057 5.978745 10.940140 2.140765 33 H 2.963729 2.720384 4.198923 9.368166 2.164691 34 H 3.990880 3.305023 3.917091 10.997605 2.197736 35 H 2.808397 5.334566 7.110491 9.347189 2.829942 36 H 4.068594 5.512336 6.830481 11.091653 2.771302 37 H 3.275022 6.411618 7.883655 10.194432 3.500352 38 H 3.769393 1.992604 4.082463 9.652705 1.934929 39 H 5.246959 3.539900 4.826342 11.463892 2.713423 40 H 7.577863 5.922482 5.387744 15.027265 4.725764 41 H 7.554749 5.218164 5.569284 13.929845 4.711396 42 H 6.375061 3.227743 2.152829 12.896980 3.924985 43 H 3.356721 7.350446 8.732441 7.730756 5.807830 44 H 7.161909 2.101101 2.150392 12.001515 4.923953 45 H 4.091001 8.430941 10.131253 5.633759 7.126053 46 H 2.472449 5.646748 7.817632 5.649995 4.744244 47 H 5.836494 9.802094 11.669247 3.492063 8.899980 48 H 4.856362 7.560118 9.748497 3.492509 7.154073 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526745 2.528206 0.000000 14 C 1.532140 3.910893 3.075525 0.000000 15 C 1.507526 2.900587 3.870920 2.495299 0.000000 16 C 3.166959 3.088392 1.393893 3.837935 4.492073 17 C 3.567076 3.638468 1.394848 3.628314 4.912650 18 C 3.672788 4.411619 5.890164 4.293272 2.217671 19 C 4.447782 4.387819 2.448943 4.861002 5.831816 20 C 4.744645 4.798009 2.438515 4.689435 6.168600 21 C 4.829774 2.528393 3.456409 6.032856 5.414049 22 C 3.915460 4.551106 6.181999 4.770536 2.436317 23 C 5.075506 5.073314 2.792492 5.193669 6.529371 24 C 4.941022 5.523463 7.021083 5.352733 3.585954 25 C 5.612394 3.475155 4.082747 6.531268 6.171758 26 C 6.160048 6.702981 8.326557 6.588476 4.722501 27 C 5.225904 5.710157 7.008905 5.442219 4.126466 28 C 7.353927 7.816619 9.424307 7.674049 5.972484 29 C 6.587288 6.980529 8.277388 6.710097 5.511159 30 C 7.538319 7.938251 9.403753 7.727719 6.302813 31 C 8.919026 9.261882 10.705487 9.041720 7.719918 32 H 1.093368 2.820441 2.635098 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624547 34 H 2.746429 1.088995 2.863236 4.224681 3.072406 35 H 2.167554 4.191487 3.541533 1.090542 2.755609 36 H 2.171109 4.245528 2.704381 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424251 2.713649 3.780719 3.754850 39 H 3.754687 3.880224 2.130412 3.633857 4.938888 40 H 5.160677 5.067998 3.424297 5.641550 6.474508 41 H 5.625710 5.706008 3.422495 5.392208 7.024274 42 H 4.987967 2.864162 3.752809 6.272087 5.569135 43 H 4.950313 5.421720 7.181565 5.813784 3.495954 44 H 6.467524 4.458264 4.880722 7.254565 7.021150 45 H 6.338549 6.920699 8.607354 6.861641 4.845954 46 H 4.582937 5.062961 6.147816 4.727795 3.726466 47 H 8.289244 8.742356 10.415586 8.629902 6.866055 48 H 7.054464 7.380034 8.513184 7.064678 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630569 6.796717 0.000000 19 C 1.383866 2.783045 7.992311 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512282 4.146554 6.839062 4.231709 4.779647 22 C 6.655569 7.280649 1.367525 8.010992 8.550830 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900564 7.769795 1.475712 9.254081 9.142635 25 C 4.684458 4.172290 7.311652 5.295918 4.835150 26 C 9.124131 9.134329 2.510017 10.489404 10.501573 27 C 8.073750 7.529230 2.484027 9.380216 8.907353 28 C 10.313423 10.123092 3.780479 11.671388 11.503200 29 C 9.392539 8.694768 3.763652 10.680785 10.061238 30 C 10.435014 9.928210 4.269688 11.759732 11.305443 31 C 11.782750 11.147589 5.704849 13.092451 12.514357 32 H 2.751610 3.851136 4.310072 3.981718 4.821362 33 H 4.138240 4.472319 3.619746 5.461278 5.724284 34 H 2.923682 4.160080 4.698839 4.202641 5.157661 35 H 4.564355 3.834102 4.110073 5.586233 4.990221 36 H 3.375661 3.006516 5.356523 4.162631 3.855304 37 H 4.557293 4.631799 4.321658 5.525755 5.585539 38 H 3.997459 2.872343 4.913095 5.045453 4.186702 39 H 3.350802 1.082976 6.587389 3.865986 2.145374 40 H 2.151581 3.865431 8.647430 1.082440 3.409956 41 H 3.839260 2.163305 8.902047 3.399868 1.083115 42 H 3.413527 4.633203 7.090587 4.060048 5.146684 43 H 7.572857 8.317717 2.212360 8.918019 9.575061 44 H 5.568928 4.711319 8.037568 6.063924 5.265377 45 H 9.262042 9.535400 2.740324 10.627926 10.875488 46 H 7.296804 6.558433 2.673268 8.561107 7.928200 47 H 11.252780 11.158095 4.654791 12.618400 12.535920 48 H 9.717875 8.765490 4.630822 10.952274 10.099646 21 22 23 24 25 21 C 0.000000 22 C 6.887871 0.000000 23 C 4.793425 8.844292 0.000000 24 C 7.843015 2.537890 9.783421 0.000000 25 C 2.091291 7.716076 5.337619 8.015743 0.000000 26 C 8.968710 3.031560 11.090657 1.400533 9.219008 27 C 7.911893 3.763486 9.721624 1.400282 7.722809 28 C 9.999169 4.411651 12.189207 2.421700 10.038018 29 C 9.059684 4.946475 10.951976 2.422021 8.678066 30 C 10.041095 5.207924 12.127723 2.794161 9.793680 31 C 11.273095 6.619128 13.399421 4.229344 10.874267 32 H 4.832732 4.221099 4.846601 5.693979 5.970465 33 H 3.238944 3.841585 6.110544 4.617482 3.884540 34 H 2.644526 4.519285 5.146419 5.957402 4.136241 35 H 6.343438 4.880627 5.735277 4.918601 6.513559 36 H 6.019891 5.791770 4.337518 6.413351 6.495721 37 H 6.910563 4.657006 5.955659 5.393440 7.551915 38 H 3.704658 5.656260 5.087347 5.588755 3.184480 39 H 4.595849 7.261604 3.369154 7.389789 4.182833 40 H 4.722241 8.516206 2.161390 9.973716 6.026509 41 H 5.584058 9.420634 2.144255 9.811984 5.308935 42 H 1.080325 6.935633 4.875541 8.213655 3.150650 43 H 7.626890 1.079885 9.814544 2.942671 8.520661 44 H 3.135550 8.553158 5.900938 8.605802 1.080411 45 H 9.184397 2.744557 11.344309 2.162202 9.659464 46 H 7.222089 4.025518 8.807352 2.146585 6.913846 47 H 10.899319 5.074800 13.184725 3.404352 11.000574 48 H 9.327051 5.884768 11.093232 3.404991 8.707494 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149359 8.073739 7.527826 8.391052 33 H 5.757617 4.828383 6.832267 6.066985 6.965593 34 H 7.023571 6.362662 8.230844 7.672756 8.517499 35 H 6.212395 4.762339 7.163768 5.942905 7.048845 36 H 7.669814 6.423103 8.738888 7.661785 8.736557 37 H 6.492469 5.654686 7.606920 6.901311 7.786400 38 H 6.948243 5.177891 7.789928 6.254250 7.489527 39 H 8.782828 6.971211 9.663838 8.044084 9.336611 40 H 11.151025 10.207420 12.381741 11.535246 12.558782 41 H 11.193727 9.449266 12.122595 10.524529 11.819430 42 H 9.271015 8.448542 10.383660 9.653945 10.558282 43 H 2.929456 4.299328 4.257881 5.300026 5.282870 44 H 9.812823 8.162326 10.524554 8.998481 10.153344 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279982 3.311365 0.000000 34 H 9.881805 2.593476 1.778241 0.000000 35 H 8.298191 3.058453 4.283875 4.731155 0.000000 36 H 10.024259 2.492571 4.743948 4.530550 1.775879 37 H 9.105297 2.474347 4.898132 4.856639 1.774418 38 H 8.656544 4.034875 2.572727 3.479122 3.481584 39 H 10.487019 4.307075 4.508513 4.617229 3.520234 40 H 13.918213 4.511744 6.141408 4.678047 6.461728 41 H 12.964787 5.797372 6.571423 6.157465 5.546196 42 H 11.838520 4.756464 3.632030 2.540594 6.742336 43 H 6.622782 5.156423 4.671935 5.293527 5.938730 44 H 11.138761 6.907503 4.774813 5.187907 7.120414 45 H 4.583627 6.828185 6.012250 7.076442 6.644644 46 H 4.597344 5.589882 4.283394 5.827692 3.960808 47 H 2.675813 8.947568 7.746821 9.088855 8.163831 48 H 2.675813 8.060006 6.517750 8.175818 6.188230 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980117 4.815738 0.000000 39 H 3.152693 4.691582 2.393515 0.000000 40 H 4.970411 6.179287 6.022931 4.948348 0.000000 41 H 4.520318 6.286941 4.733638 2.493933 4.298068 42 H 6.245957 7.042939 4.522041 5.253985 4.318955 43 H 6.830347 5.623617 6.644745 8.319431 9.355960 44 H 7.183446 8.308050 3.708322 4.557414 6.825439 45 H 7.949695 6.655107 7.500169 9.294539 11.201780 46 H 5.631663 5.100296 4.219327 5.944361 9.440617 47 H 9.706798 8.492856 8.836189 10.724673 13.291492 48 H 7.932226 7.349047 6.309659 8.009352 11.864019 41 42 43 44 45 41 H 0.000000 42 H 6.041818 0.000000 43 H 10.463837 7.606687 0.000000 44 H 5.539511 4.166574 9.360728 0.000000 45 H 11.637236 9.364803 2.295264 10.335008 0.000000 46 H 8.426142 7.827994 4.765972 7.323281 4.294927 47 H 13.175610 11.237206 4.714648 11.497368 2.454826 48 H 10.460099 10.014884 6.315956 8.904698 4.956940 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9238715840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8817548784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2847 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1296 819. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 -0.000003399 -0.000002320 2 9 0.000000376 -0.000002263 -0.000000391 3 9 -0.000000378 0.000002008 0.000000454 4 8 -0.000000378 0.000001553 0.000000523 5 7 0.000000250 -0.000000833 0.000003387 6 7 -0.000000042 -0.000000386 -0.000001594 7 7 -0.000000061 0.000000448 0.000004123 8 7 0.000000126 -0.000000768 0.000005535 9 7 -0.000000394 0.000001919 -0.000000554 10 6 0.000000013 0.000000147 0.000000291 11 6 0.000000033 -0.000000377 -0.000001779 12 6 0.000000243 -0.000001271 0.000001523 13 6 -0.000000092 0.000000638 0.000000128 14 6 -0.000000260 0.000001136 -0.000003084 15 6 0.000000261 -0.000001307 -0.000001874 16 6 0.000000119 -0.000000574 -0.000000037 17 6 -0.000000358 0.000002395 0.000000665 18 6 0.000000142 -0.000001445 -0.000001817 19 6 0.000000022 -0.000000161 0.000000022 20 6 -0.000000497 0.000002878 0.000000660 21 6 0.000000484 -0.000001690 0.000004105 22 6 0.000000566 -0.000003365 -0.000002113 23 6 -0.000000212 0.000001579 0.000000426 24 6 0.000000161 -0.000000800 -0.000001538 25 6 0.000000038 0.000000756 0.000005779 26 6 0.000000305 -0.000001742 -0.000002027 27 6 -0.000000187 0.000000887 -0.000000876 28 6 0.000000113 -0.000001093 -0.000001731 29 6 -0.000000272 0.000001590 -0.000000578 30 6 -0.000000168 0.000000611 -0.000001034 31 6 -0.000000163 0.000001370 -0.000000804 32 1 0.000000207 -0.000001373 -0.000002170 33 1 0.000000280 -0.000001513 0.000001619 34 1 0.000000480 -0.000002523 0.000001070 35 1 -0.000000441 0.000002170 -0.000002712 36 1 -0.000000379 0.000001745 -0.000003050 37 1 -0.000000222 0.000000703 -0.000004440 38 1 -0.000000283 0.000001823 0.000001898 39 1 -0.000000534 0.000003418 0.000000794 40 1 0.000000206 -0.000001172 -0.000000186 41 1 -0.000000721 0.000004225 0.000000941 42 1 0.000000561 -0.000002848 0.000003756 43 1 0.000000722 -0.000004388 -0.000002319 44 1 -0.000000139 0.000001633 0.000006558 45 1 0.000000474 -0.000003055 -0.000002609 46 1 -0.000000292 0.000001632 -0.000000460 47 1 0.000000274 -0.000001818 -0.000002147 48 1 -0.000000506 0.000002900 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006558 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000038 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -1.27D-11 DEPred=-5.01D-11 R= 2.54D-01 Trust test= 2.54D-01 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.84240511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76326 0.23674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 -0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 -0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62808 0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 0.00000 -0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91079 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 -0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 -0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 -0.00000 0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 -0.00000 2.07406 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A76 2.09902 0.00000 -0.00000 0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 -0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00000 -0.00000 -2.84318 D6 -0.75743 -0.00000 0.00000 -0.00000 0.00000 -0.75743 D7 1.35575 -0.00000 0.00000 -0.00000 0.00000 1.35575 D8 3.03744 0.00000 -0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00000 -0.00000 -1.02794 D11 1.05842 -0.00000 -0.00000 -0.00000 -0.00000 1.05841 D12 3.12154 -0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 -0.00000 -0.00000 -0.00000 1.97338 D14 -2.22345 -0.00000 -0.00000 -0.00000 -0.00000 -2.22345 D15 -0.16032 -0.00000 -0.00000 -0.00000 -0.00000 -0.16033 D16 -0.01599 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 0.00000 -3.02902 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 0.00000 -0.00000 0.00000 0.00000 -0.00637 D21 -3.13798 -0.00000 -0.00000 0.00000 -0.00000 -3.13798 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 -0.00000 0.00000 0.00000 -0.92118 D31 1.25051 0.00000 -0.00000 0.00000 0.00000 1.25051 D32 -2.98703 0.00000 -0.00000 0.00000 0.00000 -2.98703 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82030 D35 1.22535 -0.00000 -0.00000 -0.00000 -0.00000 1.22535 D36 1.17484 -0.00000 -0.00000 -0.00000 -0.00000 1.17484 D37 -2.93665 -0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89100 -0.00000 -0.00000 -0.00000 -0.00000 -0.89100 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00000 0.06359 D50 1.14876 -0.00000 -0.00000 0.00000 0.00000 1.14876 D51 -1.99928 -0.00000 -0.00000 0.00000 -0.00000 -1.99928 D52 -0.96993 0.00000 -0.00000 0.00000 -0.00000 -0.96993 D53 2.16521 -0.00000 -0.00000 0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 0.00000 0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 0.00000 0.00000 3.10827 D59 1.02059 0.00000 -0.00000 0.00000 0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.92999 -0.00000 -0.00000 0.00000 -0.00000 1.92999 D64 -1.22228 -0.00000 -0.00000 0.00000 0.00000 -1.22227 D65 -2.17096 -0.00000 -0.00000 0.00000 -0.00000 -2.17096 D66 0.95996 -0.00000 -0.00000 0.00000 0.00000 0.95996 D67 -0.10476 -0.00000 -0.00000 0.00000 -0.00000 -0.10476 D68 3.02616 0.00000 -0.00000 0.00000 0.00000 3.02616 D69 -0.00454 -0.00000 -0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01625 -0.00000 0.00000 -0.00000 0.00000 0.01625 D75 0.00277 0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92628 -0.00000 -0.00001 0.00000 -0.00001 -2.92629 D90 0.21694 -0.00000 -0.00001 0.00000 -0.00001 0.21693 D91 0.22998 -0.00000 -0.00001 -0.00000 -0.00001 0.22997 D92 -2.90998 -0.00000 -0.00001 -0.00000 -0.00001 -2.90999 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 -0.00000 0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02402 -0.00000 -0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.509189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701250 2.596202 2 9 0 -3.549686 -0.999955 1.766491 3 9 0 -6.991852 -0.956903 -1.399022 4 8 0 -0.814833 0.236525 -1.265610 5 7 0 -2.119247 2.019138 0.700691 6 7 0 1.555788 -1.052665 0.249855 7 7 0 -1.848973 2.725772 -0.421578 8 7 0 -3.658825 3.572154 0.623480 9 7 0 8.633208 0.990220 -1.670502 10 6 0 -1.514161 -0.222351 -0.134560 11 6 0 -0.878708 -1.580825 0.288850 12 6 0 -1.367240 0.817532 1.004059 13 6 0 -2.998765 -0.433028 -0.467693 14 6 0 -0.818958 -2.561848 -0.886513 15 6 0 0.489516 -1.408357 0.897828 16 6 0 -3.943042 -0.806165 0.487318 17 6 0 -3.470915 -0.247437 -1.767012 18 6 0 2.659047 -0.984244 1.074821 19 6 0 -5.286132 -0.988493 0.208124 20 6 0 -4.810069 -0.419751 -2.100284 21 6 0 -3.203852 2.529766 1.300513 22 6 0 2.417615 -1.300334 2.383225 23 6 0 -5.695388 -0.787376 -1.100679 24 6 0 3.954102 -0.573981 0.498416 25 6 0 -2.799311 3.644593 -0.421986 26 6 0 5.152289 -0.726608 1.207322 27 6 0 3.990546 -0.017001 -0.785809 28 6 0 6.357727 -0.323935 0.655561 29 6 0 5.190586 0.387174 -1.349143 30 6 0 6.379795 0.236077 -0.627264 31 6 0 7.626000 0.652865 -1.204336 32 1 0 -1.530183 -1.997607 1.061719 33 1 0 -0.313097 1.081634 1.107598 34 1 0 -1.735289 0.429390 1.952634 35 1 0 -0.160354 -2.178878 -1.666806 36 1 0 -1.815120 -2.714656 -1.308421 37 1 0 -0.436389 -3.527055 -0.546635 38 1 0 -1.012761 1.183321 -1.366077 39 1 0 -2.758119 0.033439 -2.532433 40 1 0 -5.983030 -1.275011 0.985245 41 1 0 -5.163969 -0.273245 -3.113412 42 1 0 -3.613211 2.120655 2.212738 43 1 0 3.102532 -1.307153 3.218087 44 1 0 -2.866927 4.390557 -1.200609 45 1 0 5.152794 -1.174243 2.194865 46 1 0 3.064266 0.097178 -1.336131 47 1 0 7.280729 -0.446901 1.210468 48 1 0 5.210248 0.820083 -2.342824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755392 4.676627 0.000000 4 O 4.599869 4.266374 6.292665 0.000000 5 N 5.073739 3.506709 6.083411 2.957287 0.000000 6 N 2.560113 5.326240 8.705752 3.094914 4.810937 7 N 5.960623 4.643394 6.400523 2.824569 1.353465 8 N 7.159248 4.714081 5.975946 4.773194 2.188177 9 N 9.348026 12.813923 15.748253 9.486700 11.058776 10 C 3.851056 2.891716 5.669526 1.406735 2.467396 11 C 2.834481 3.107243 6.372497 2.392318 3.829920 12 C 3.663060 2.940686 6.368648 2.407098 1.449622 13 C 5.014810 2.369916 4.133590 2.419614 2.855134 14 C 3.920867 4.115194 6.398682 2.823938 5.019503 15 C 1.745042 4.151689 7.839017 3.014536 4.311871 16 C 5.234253 1.352246 3.588348 3.734388 3.369583 17 C 6.251324 3.613604 3.610506 2.745978 3.613022 18 C 2.534341 6.247161 9.962956 4.362996 5.656180 19 C 6.542592 2.333214 2.343799 4.864677 4.395182 20 C 7.400047 4.108181 2.353821 4.133920 4.586301 21 C 5.942887 3.577102 5.813199 4.189434 1.340483 22 C 1.715558 6.006602 10.146990 5.111228 5.867958 23 C 7.497708 3.587464 1.341106 4.989528 4.889809 24 C 3.981609 7.622093 11.115791 5.148927 6.606871 25 C 7.097822 5.188865 6.301251 4.032963 2.089257 26 C 4.705624 8.724205 12.422810 6.530663 7.789161 27 C 4.968941 8.020943 11.039588 4.835923 6.609472 28 C 6.079611 9.992397 13.521584 7.446518 8.794949 29 C 6.287200 9.382092 12.256460 6.007888 7.765229 30 C 6.759435 10.288461 13.446923 7.222891 8.785015 31 C 8.190470 11.681335 14.707510 8.451316 10.023257 32 H 2.775271 2.360171 6.080143 3.304471 4.075731 33 H 3.334490 3.904185 7.419201 2.568670 2.075251 34 H 3.346090 2.317263 6.386459 3.352840 2.059632 35 H 4.387977 4.966383 6.945091 2.534457 5.202465 36 H 4.787575 3.924794 5.467766 3.116388 5.151488 37 H 3.827536 4.629190 7.092696 3.850283 5.928582 38 H 5.212915 4.584284 6.350682 0.972467 2.488861 39 H 6.458469 4.491685 4.493316 2.328615 3.847629 40 H 6.949004 2.570441 2.608380 5.836211 5.085392 41 H 8.352866 5.191096 2.597629 4.752812 5.391914 42 H 5.822979 3.152994 5.825066 4.845593 2.128032 43 H 2.452441 6.815681 11.105717 6.150791 6.683448 44 H 8.043867 6.190917 6.756456 4.633713 3.130111 45 H 4.439283 8.714760 12.667111 7.041145 8.081635 46 H 4.898207 7.387444 10.111407 3.882241 5.891637 47 H 6.780241 10.858771 14.518130 8.493300 9.731432 48 H 7.108250 9.845580 12.366878 6.148376 8.026345 6 7 8 9 10 6 N 0.000000 7 N 5.130284 0.000000 8 N 6.980024 2.254789 0.000000 9 N 7.612557 10.698041 12.768039 0.000000 10 C 3.203402 2.980924 4.424079 10.334339 0.000000 11 C 2.491434 4.471342 5.864658 10.046187 1.558374 12 C 3.551134 2.430203 3.603352 10.353360 1.548998 13 C 4.652180 3.361869 4.203310 11.780288 1.536037 14 C 3.034532 5.407035 6.926103 10.127945 2.553819 15 C 1.297429 4.929542 6.487642 8.869567 2.546990 16 C 5.509473 4.205448 4.389646 12.885855 2.574302 17 C 5.475755 3.644291 4.509882 12.167617 2.548415 18 C 1.379286 6.027078 7.802562 6.864831 4.411207 19 C 6.842349 5.099643 4.860056 14.184237 3.864217 20 C 6.815268 4.634701 4.967852 13.523847 3.842662 21 C 6.049122 2.199935 1.323611 12.300940 3.533926 22 C 2.314163 6.502324 7.985046 7.766141 4.791675 23 C 7.380642 5.253408 5.111341 14.449679 4.328429 24 C 2.458217 6.738726 8.669644 5.389338 5.515995 25 C 6.440691 1.321883 1.355364 11.802838 4.085031 26 C 3.736023 7.974328 9.821199 4.831787 6.818832 27 C 2.841346 6.461846 8.566272 4.832338 5.546900 28 C 4.873835 8.821047 10.747645 3.509329 7.912094 29 C 4.223942 7.475614 9.609756 3.509784 6.841079 30 C 5.069638 8.599623 10.652120 2.595178 7.922591 31 C 6.470779 9.730610 11.798747 1.159995 9.244078 32 H 3.327950 4.961059 5.978746 10.940140 2.140765 33 H 2.963729 2.720383 4.198924 9.368168 2.164691 34 H 3.990882 3.305023 3.917091 10.997608 2.197736 35 H 2.808397 5.334569 7.110491 9.347189 2.829942 36 H 4.068594 5.512340 6.830481 11.091653 2.771301 37 H 3.275023 6.411620 7.883655 10.194432 3.500352 38 H 3.769392 1.992607 4.082464 9.652704 1.934928 39 H 5.246956 3.539903 4.826340 11.463887 2.713422 40 H 7.577864 5.922486 5.387746 15.027265 4.725764 41 H 7.554747 5.218168 5.569283 13.929840 4.711396 42 H 6.375063 3.227743 2.152829 12.896985 3.924983 43 H 3.356721 7.350445 8.732444 7.730756 5.807830 44 H 7.161908 2.101101 2.150392 12.001508 4.923957 45 H 4.091002 8.430933 10.131247 5.633759 7.126052 46 H 2.472448 5.646754 7.817639 5.649995 4.744246 47 H 5.836495 9.802086 11.669242 3.492063 8.899978 48 H 4.856362 7.560121 9.748503 3.492509 7.154074 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075524 0.000000 15 C 1.507526 2.900588 3.870920 2.495299 0.000000 16 C 3.166960 3.088393 1.393893 3.837934 4.492074 17 C 3.567076 3.638467 1.394848 3.628313 4.912650 18 C 3.672788 4.411620 5.890163 4.293272 2.217671 19 C 4.447782 4.387819 2.448943 4.861000 5.831817 20 C 4.744645 4.798009 2.438514 4.689434 6.168600 21 C 4.829774 2.528394 3.456408 6.032855 5.414050 22 C 3.915460 4.551107 6.182000 4.770535 2.436316 23 C 5.075506 5.073314 2.792492 5.193668 6.529371 24 C 4.941022 5.523464 7.021082 5.352733 3.585955 25 C 5.612397 3.475155 4.082752 6.531271 6.171758 26 C 6.160048 6.702980 8.326556 6.588478 4.722501 27 C 5.225904 5.710161 7.008905 5.442216 4.126466 28 C 7.353927 7.816618 9.424306 7.674051 5.972484 29 C 6.587288 6.980533 8.277388 6.710095 5.511159 30 C 7.538319 7.938252 9.403752 7.727719 6.302813 31 C 8.919026 9.261883 10.705486 9.041721 7.719918 32 H 1.093368 2.820440 2.635098 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184177 2.624547 34 H 2.746430 1.088995 2.863236 4.224681 3.072408 35 H 2.167554 4.191488 3.541531 1.090542 2.755609 36 H 2.171109 4.245528 2.704379 1.092563 3.447506 37 H 2.163675 4.706014 4.018085 1.092474 2.726289 38 H 3.224477 2.424252 2.713648 3.780719 3.754850 39 H 3.754687 3.880222 2.130412 3.633857 4.938887 40 H 5.160678 5.067999 3.424296 5.641549 6.474510 41 H 5.625710 5.706007 3.422494 5.392208 7.024274 42 H 4.987966 2.864162 3.752806 6.272085 5.569137 43 H 4.950313 5.421722 7.181566 5.813784 3.495954 44 H 6.467527 4.458265 4.880729 7.254569 7.021150 45 H 6.338550 6.920696 8.607353 6.861644 4.845955 46 H 4.582936 5.062967 6.147816 4.727791 3.726466 47 H 8.289244 8.742354 10.415585 8.629905 6.866055 48 H 7.054463 7.380039 8.513184 7.064675 6.144354 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630570 6.796715 0.000000 19 C 1.383866 2.783045 7.992312 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512281 4.146551 6.839064 4.231707 4.779644 22 C 6.655571 7.280649 1.367525 8.010994 8.550830 23 C 2.364911 2.384075 8.635285 1.385967 1.384972 24 C 7.900564 7.769792 1.475712 9.254081 9.142632 25 C 4.684464 4.172295 7.311651 5.295924 4.835155 26 C 9.124132 9.134326 2.510017 10.489405 10.501571 27 C 8.073751 7.529227 2.484027 9.380216 8.907350 28 C 10.313423 10.123089 3.780479 11.671388 11.503197 29 C 9.392540 8.694765 3.763652 10.680785 10.061235 30 C 10.435014 9.928207 4.269688 11.759732 11.305439 31 C 11.782750 11.147586 5.704849 13.092450 12.514354 32 H 2.751611 3.851137 4.310072 3.981720 4.821364 33 H 4.138241 4.472318 3.619746 5.461279 5.724284 34 H 2.923683 4.160079 4.698842 4.202641 5.157660 35 H 4.564353 3.834100 4.110073 5.586231 4.990219 36 H 3.375659 3.006516 5.356523 4.162628 3.855303 37 H 4.557292 4.631799 4.321659 5.525754 5.585538 38 H 3.997458 2.872340 4.913094 5.045452 4.186699 39 H 3.350802 1.082976 6.587386 3.865986 2.145375 40 H 2.151581 3.865431 8.647432 1.082440 3.409956 41 H 3.839261 2.163305 8.902045 3.399868 1.083115 42 H 3.413523 4.633198 7.090590 4.060042 5.146677 43 H 7.572860 8.317717 2.212360 8.918022 9.575062 44 H 5.568935 4.711326 8.037565 6.063931 5.265385 45 H 9.262043 9.535398 2.740324 10.627927 10.875487 46 H 7.296805 6.558430 2.673269 8.561107 7.928197 47 H 11.252780 11.158092 4.654791 12.618400 12.535917 48 H 9.717876 8.765486 4.630823 10.952273 10.099642 21 22 23 24 25 21 C 0.000000 22 C 6.887875 0.000000 23 C 4.793423 8.844293 0.000000 24 C 7.843016 2.537890 9.783420 0.000000 25 C 2.091290 7.716076 5.337625 8.015740 0.000000 26 C 8.968709 3.031559 11.090656 1.400533 9.219001 27 C 7.911898 3.763487 9.721622 1.400282 7.722810 28 C 9.999169 4.411651 12.189206 2.421700 10.038011 29 C 9.059689 4.946476 10.951974 2.422021 8.678067 30 C 10.041097 5.207924 12.127721 2.794161 9.793677 31 C 11.273097 6.619128 13.399418 4.229344 10.874264 32 H 4.832732 4.221099 4.846603 5.693979 5.970468 33 H 3.238946 3.841585 6.110544 4.617483 3.884540 34 H 2.644526 4.519288 5.146418 5.957405 4.136241 35 H 6.343437 4.880627 5.735275 4.918601 6.513562 36 H 6.019890 5.791770 4.337516 6.413351 6.495726 37 H 6.910563 4.657006 5.955659 5.393440 7.551918 38 H 3.704658 5.656260 5.087345 5.588754 3.184483 39 H 4.595846 7.261602 3.369155 7.389785 4.182837 40 H 4.722240 8.516210 2.161390 9.973718 6.026514 41 H 5.584054 9.420634 2.144255 9.811981 5.308940 42 H 1.080325 6.935639 4.875535 8.213658 3.150649 43 H 7.626894 1.079885 9.814546 2.942672 8.520661 44 H 3.135550 8.553156 5.900946 8.605797 1.080411 45 H 9.184394 2.744556 11.344309 2.162202 9.659455 46 H 7.222096 4.025519 8.807350 2.146585 6.913852 47 H 10.899316 5.074799 13.184724 3.404352 11.000565 48 H 9.327057 5.884769 11.093230 3.404991 8.707497 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426259 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803827 6.149358 8.073739 7.527826 8.391052 33 H 5.757614 4.828388 6.832266 6.066990 6.965595 34 H 7.023572 6.362667 8.230845 7.672761 8.517502 35 H 6.212397 4.762336 7.163770 5.942903 7.048845 36 H 7.669816 6.423101 8.738890 7.661783 8.736557 37 H 6.492472 5.654683 7.606923 6.901308 7.786400 38 H 6.948240 5.177892 7.789925 6.254250 7.489526 39 H 8.782824 6.971207 9.663834 8.044080 9.336606 40 H 11.151027 10.207421 12.381742 11.535247 12.558783 41 H 11.193724 9.449262 12.122591 10.524524 11.819426 42 H 9.271017 8.448549 10.383662 9.653952 10.558286 43 H 2.929455 4.299330 4.257881 5.300028 5.282871 44 H 9.812814 8.162325 10.524545 8.998480 10.153339 45 H 1.084260 3.402124 2.131747 3.872912 3.385106 46 H 3.392287 1.083460 3.871829 2.146043 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872873 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797739 0.000000 33 H 8.279984 3.311364 0.000000 34 H 9.881809 2.593476 1.778241 0.000000 35 H 8.298191 3.058453 4.283876 4.731156 0.000000 36 H 10.024259 2.492571 4.743948 4.530550 1.775879 37 H 9.105297 2.474347 4.898132 4.856639 1.774418 38 H 8.656543 4.034875 2.572729 3.479123 3.481583 39 H 10.487014 4.307076 4.508512 4.617227 3.520233 40 H 13.918214 4.511745 6.141408 4.678047 6.461727 41 H 12.964782 5.797374 6.571422 6.157464 5.546194 42 H 11.838525 4.756462 3.632032 2.540594 6.742334 43 H 6.622783 5.156423 4.671936 5.293531 5.938730 44 H 11.138755 6.907507 4.774813 5.187907 7.120418 45 H 4.583627 6.828186 6.012245 7.076441 6.644648 46 H 4.597344 5.589881 4.283403 5.827699 3.960803 47 H 2.675813 8.947568 7.746818 9.088855 8.163833 48 H 2.675813 8.060006 6.517757 8.175824 6.188226 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980116 4.815737 0.000000 39 H 3.152694 4.691582 2.393510 0.000000 40 H 4.970409 6.179287 6.022930 4.948349 0.000000 41 H 4.520318 6.286941 4.733634 2.493933 4.298068 42 H 6.245953 7.042937 4.522041 5.253980 4.318950 43 H 6.830347 5.623616 6.644746 8.319429 9.355964 44 H 7.183451 8.308054 3.708325 4.557419 6.825446 45 H 7.949699 6.655112 7.500166 9.294536 11.201782 46 H 5.631659 5.100290 4.219331 5.944357 9.440618 47 H 9.706801 8.492860 8.836186 10.724668 13.291494 48 H 7.932223 7.349042 6.309661 8.009347 11.864019 41 42 43 44 45 41 H 0.000000 42 H 6.041811 0.000000 43 H 10.463837 7.606694 0.000000 44 H 5.539519 4.166573 9.360727 0.000000 45 H 11.637234 9.364802 2.295260 10.334997 0.000000 46 H 8.426138 7.828003 4.765974 7.323285 4.294927 47 H 13.175606 11.237207 4.714646 11.497356 2.454826 48 H 10.460093 10.014892 6.315958 8.904700 4.956941 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627173 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9237117591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8815950579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 840. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3030 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 840. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3698 253. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000587 -0.000003639 -0.000002363 2 9 0.000000412 -0.000002285 -0.000000406 3 9 -0.000000395 0.000002000 0.000000456 4 8 -0.000000223 0.000001888 0.000000670 5 7 0.000000114 -0.000001008 0.000003163 6 7 -0.000000067 -0.000000499 -0.000001605 7 7 0.000000253 0.000000532 0.000004167 8 7 0.000000351 -0.000000678 0.000005747 9 7 -0.000000400 0.000001912 -0.000000523 10 6 -0.000000148 0.000000128 0.000000209 11 6 0.000000024 -0.000000341 -0.000001703 12 6 0.000000251 -0.000001300 0.000001438 13 6 -0.000000197 0.000000705 0.000000266 14 6 -0.000000265 0.000001142 -0.000003071 15 6 0.000000269 -0.000001077 -0.000001883 16 6 0.000000114 -0.000000517 -0.000000148 17 6 -0.000000357 0.000002395 0.000000679 18 6 0.000000136 -0.000001587 -0.000001874 19 6 0.000000039 -0.000000161 0.000000044 20 6 -0.000000516 0.000002869 0.000000653 21 6 0.000000514 -0.000001610 0.000004250 22 6 0.000000522 -0.000003142 -0.000002025 23 6 -0.000000219 0.000001576 0.000000434 24 6 0.000000173 -0.000000813 -0.000001560 25 6 -0.000000294 0.000000436 0.000005509 26 6 0.000000309 -0.000001793 -0.000002019 27 6 -0.000000215 0.000000917 -0.000000838 28 6 0.000000156 -0.000001149 -0.000001713 29 6 -0.000000343 0.000001663 -0.000000585 30 6 -0.000000207 0.000000579 -0.000000982 31 6 -0.000000068 0.000001410 -0.000000881 32 1 0.000000205 -0.000001392 -0.000002181 33 1 0.000000256 -0.000001453 0.000001603 34 1 0.000000497 -0.000002568 0.000001057 35 1 -0.000000442 0.000002165 -0.000002708 36 1 -0.000000357 0.000001746 -0.000003040 37 1 -0.000000219 0.000000698 -0.000004432 38 1 -0.000000196 0.000001776 0.000001917 39 1 -0.000000634 0.000003343 0.000000789 40 1 0.000000195 -0.000001167 -0.000000190 41 1 -0.000000730 0.000004218 0.000000931 42 1 0.000000573 -0.000002836 0.000003770 43 1 0.000000711 -0.000004356 -0.000002309 44 1 -0.000000135 0.000001608 0.000006548 45 1 0.000000485 -0.000003096 -0.000002655 46 1 -0.000000301 0.000001674 -0.000000436 47 1 0.000000284 -0.000001864 -0.000002178 48 1 -0.000000505 0.000002951 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006548 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000086 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -1.09D-11 DEPred=-4.51D-12 R= 2.42D+00 Trust test= 2.42D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04984 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.45791703D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00001 -0.00001 3.12249 D5 -2.84318 -0.00000 0.00000 -0.00001 -0.00001 -2.84320 D6 -0.75743 0.00000 0.00000 -0.00001 -0.00001 -0.75745 D7 1.35575 0.00000 0.00000 -0.00001 -0.00001 1.35574 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 0.00000 0.00000 0.00002 0.00002 -1.02793 D11 1.05841 0.00000 0.00000 0.00001 0.00001 1.05843 D12 3.12154 0.00000 0.00000 0.00002 0.00002 3.12155 D13 1.97338 0.00000 0.00000 0.00002 0.00002 1.97340 D14 -2.22345 0.00000 0.00000 0.00002 0.00002 -2.22343 D15 -0.16033 0.00000 0.00000 0.00002 0.00002 -0.16031 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11910 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00001 0.00001 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13553 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00842 -0.00000 0.00000 -0.00001 -0.00001 -0.00843 D29 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 0.00001 0.00001 -0.92118 D31 1.25051 -0.00000 0.00000 0.00001 0.00001 1.25051 D32 -2.98703 -0.00000 0.00000 0.00001 0.00001 -2.98702 D33 -2.99199 0.00000 0.00000 0.00001 0.00001 -2.99198 D34 -0.82030 0.00000 0.00000 0.00001 0.00001 -0.82029 D35 1.22535 0.00000 0.00000 0.00001 0.00001 1.22536 D36 1.17484 0.00000 0.00000 0.00001 0.00001 1.17485 D37 -2.93665 0.00000 0.00000 0.00001 0.00001 -2.93664 D38 -0.89100 0.00000 0.00000 0.00001 0.00001 -0.89099 D39 1.23015 0.00000 0.00000 0.00001 0.00001 1.23016 D40 -0.85400 0.00000 0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 0.00000 0.00001 0.00001 -2.96119 D42 -2.99824 0.00000 0.00000 0.00001 0.00001 -2.99823 D43 1.20080 0.00000 0.00000 0.00001 0.00001 1.20081 D44 -0.90640 0.00000 0.00000 0.00001 0.00001 -0.90639 D45 -0.88803 -0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00001 0.00001 -2.97218 D47 1.20381 -0.00000 0.00000 0.00001 0.00001 1.20381 D48 -3.07155 0.00000 0.00000 0.00001 0.00001 -3.07155 D49 0.06359 0.00000 0.00000 0.00001 0.00001 0.06360 D50 1.14876 0.00000 0.00000 0.00000 0.00000 1.14877 D51 -1.99928 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96993 -0.00000 0.00000 0.00001 0.00001 -0.96993 D53 2.16521 -0.00000 0.00000 0.00001 0.00001 2.16522 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07253 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00002 0.00002 1.93001 D64 -1.22227 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17096 0.00000 0.00000 0.00002 0.00002 -2.17094 D66 0.95996 0.00000 0.00000 0.00001 0.00001 0.95997 D67 -0.10476 0.00000 0.00000 0.00002 0.00002 -0.10474 D68 3.02616 0.00000 0.00000 0.00001 0.00001 3.02618 D69 -0.00454 -0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00001 0.00001 -3.12333 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92629 0.00000 0.00000 0.00007 0.00007 -2.92622 D90 0.21693 0.00000 0.00000 0.00007 0.00007 0.21700 D91 0.22997 0.00000 0.00000 0.00008 0.00008 0.23005 D92 -2.90999 0.00000 0.00000 0.00007 0.00007 -2.90992 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00001 0.00001 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.206362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763210 -1.701267 2.596197 2 9 0 -3.549671 -0.999915 1.766505 3 9 0 -6.991862 -0.956913 -1.398983 4 8 0 -0.814835 0.236505 -1.265634 5 7 0 -2.119232 2.019143 0.700658 6 7 0 1.555785 -1.052664 0.249854 7 7 0 -1.848984 2.725753 -0.421631 8 7 0 -3.658803 3.572166 0.623460 9 7 0 8.633207 0.990256 -1.670463 10 6 0 -1.514159 -0.222355 -0.134574 11 6 0 -0.878711 -1.580827 0.288847 12 6 0 -1.367222 0.817540 1.004031 13 6 0 -2.998766 -0.433030 -0.467693 14 6 0 -0.818963 -2.561861 -0.886508 15 6 0 0.489513 -1.408361 0.897826 16 6 0 -3.943038 -0.806146 0.487332 17 6 0 -3.470926 -0.247463 -1.767013 18 6 0 2.659043 -0.984250 1.074821 19 6 0 -5.286130 -0.988476 0.208151 20 6 0 -4.810083 -0.419780 -2.100271 21 6 0 -3.203817 2.529789 1.300501 22 6 0 2.417611 -1.300347 2.383224 23 6 0 -5.695395 -0.787383 -1.100653 24 6 0 3.954098 -0.573979 0.498423 25 6 0 -2.799320 3.644577 -0.422034 26 6 0 5.152294 -0.726689 1.207297 27 6 0 3.990534 -0.016910 -0.785763 28 6 0 6.357733 -0.324007 0.655544 29 6 0 5.190573 0.387275 -1.349090 30 6 0 6.379791 0.236096 -0.627242 31 6 0 7.625997 0.652894 -1.204305 32 1 0 -1.530189 -1.997601 1.061718 33 1 0 -0.313077 1.081641 1.107553 34 1 0 -1.735259 0.429410 1.952616 35 1 0 -0.160354 -2.178901 -1.666802 36 1 0 -1.815124 -2.714666 -1.308418 37 1 0 -0.436401 -3.527066 -0.546620 38 1 0 -1.012768 1.183299 -1.366114 39 1 0 -2.758135 0.033394 -2.532445 40 1 0 -5.983024 -1.274978 0.985283 41 1 0 -5.163989 -0.273294 -3.113400 42 1 0 -3.613152 2.120698 2.212746 43 1 0 3.102530 -1.307167 3.218085 44 1 0 -2.866953 4.390525 -1.200671 45 1 0 5.152804 -1.174399 2.194806 46 1 0 3.064246 0.097331 -1.336061 47 1 0 7.280742 -0.447037 1.210424 48 1 0 5.210230 0.820255 -2.342740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755379 4.676626 0.000000 4 O 4.599883 4.266372 6.292669 0.000000 5 N 5.073755 3.506693 6.083414 2.957288 0.000000 6 N 2.560114 5.326227 8.705751 3.094916 4.810922 7 N 5.960651 4.643370 6.400503 2.824564 1.353465 8 N 7.159259 4.714063 5.975961 4.773202 2.188177 9 N 9.348023 12.813901 15.748268 9.486703 11.058742 10 C 3.851065 2.891714 5.669527 1.406735 2.467395 11 C 2.834480 3.107244 6.372492 2.392318 3.829918 12 C 3.663075 2.940679 6.368652 2.407096 1.449622 13 C 5.014810 2.369915 4.133590 2.419616 2.855132 14 C 3.920858 4.115206 6.398685 2.823934 5.019501 15 C 1.745041 4.151679 7.839011 3.014542 4.311868 16 C 5.234245 1.352246 3.588348 3.734389 3.369575 17 C 6.251324 3.613604 3.610506 2.745983 3.613029 18 C 2.534340 6.247144 9.962952 4.363004 5.656172 19 C 6.542580 2.333214 2.343799 4.864679 4.395177 20 C 7.400042 4.108181 2.353821 4.133925 4.586309 21 C 5.942892 3.577092 5.813225 4.189443 1.340483 22 C 1.715557 6.006585 10.146980 5.111241 5.867963 23 C 7.497698 3.587464 1.341106 4.989533 4.889812 24 C 3.981608 7.622074 11.115792 5.148933 6.606854 25 C 7.097844 5.188838 6.301234 4.032963 2.089257 26 C 4.705624 8.724194 12.422810 6.530678 7.789182 27 C 4.968937 8.020914 11.039594 4.835914 6.609402 28 C 6.079611 9.992384 13.521587 7.446531 8.794960 29 C 6.287197 9.382063 12.256470 6.007880 7.765160 30 C 6.759432 10.288439 13.446931 7.222894 8.784985 31 C 8.190467 11.681313 14.707521 8.451319 10.023224 32 H 2.775269 2.360172 6.080127 3.304470 4.075729 33 H 3.334521 3.904182 7.419204 2.568664 2.075251 34 H 3.346092 2.317261 6.386468 3.352838 2.059632 35 H 4.387969 4.966395 6.945104 2.534456 5.202465 36 H 4.787567 3.924815 5.467770 3.116379 5.151487 37 H 3.827520 4.629200 7.092691 3.850281 5.928580 38 H 5.212939 4.584278 6.350680 0.972467 2.488864 39 H 6.458474 4.491684 4.493316 2.328622 3.847643 40 H 6.948989 2.570442 2.608379 5.836213 5.085384 41 H 8.352862 5.191095 2.597629 4.752818 5.391925 42 H 5.822972 3.152996 5.825114 4.845604 2.128032 43 H 2.452442 6.815663 11.105707 6.150805 6.683455 44 H 8.043893 6.190886 6.756425 4.633712 3.130110 45 H 4.439283 8.714755 12.667104 7.041165 8.081689 46 H 4.898201 7.387406 10.111414 3.882216 5.891522 47 H 6.780241 10.858764 14.518133 8.493318 9.731465 48 H 7.108246 9.845546 12.366893 6.148360 8.026245 6 7 8 9 10 6 N 0.000000 7 N 5.130281 0.000000 8 N 6.980012 2.254789 0.000000 9 N 7.612559 10.698031 12.768001 0.000000 10 C 3.203397 2.980914 4.424082 10.334332 0.000000 11 C 2.491434 4.471336 5.864659 10.046190 1.558373 12 C 3.551115 2.430203 3.603352 10.353325 1.548998 13 C 4.652178 3.361849 4.203315 11.780289 1.536038 14 C 3.034538 5.407025 6.926109 10.127963 2.553819 15 C 1.297429 4.929548 6.487639 8.869568 2.546991 16 C 5.509466 4.205424 4.389640 12.885848 2.574302 17 C 5.475758 3.644278 4.509903 12.167633 2.548416 18 C 1.379286 6.027090 7.802553 6.864830 4.411206 19 C 6.842343 5.099618 4.860055 14.184235 3.864217 20 C 6.815270 4.634686 4.967876 13.523867 3.842663 21 C 6.049103 2.199935 1.323611 12.300891 3.533933 22 C 2.314164 6.502348 7.985046 7.766136 4.791679 23 C 7.380641 5.253387 5.111354 14.449690 4.328430 24 C 2.458217 6.738732 8.669627 5.389337 5.515992 25 C 6.440687 1.321883 1.355364 11.802825 4.085026 26 C 3.736018 7.974375 9.821224 4.831786 6.818838 27 C 2.841354 6.461792 8.566197 4.832338 5.546881 28 C 4.873831 8.821085 10.747659 3.509327 7.912098 29 C 4.223948 7.475562 9.609680 3.509786 6.841062 30 C 5.069639 8.599617 10.652089 2.595178 7.922585 31 C 6.470780 9.730601 11.798712 1.159995 9.244071 32 H 3.327951 4.961051 5.978743 10.940142 2.140763 33 H 2.963706 2.720390 4.198922 9.368123 2.164690 34 H 3.990854 3.305023 3.917090 10.997561 2.197737 35 H 2.808401 5.334562 7.110500 9.347208 2.829944 36 H 4.068598 5.512322 6.830488 11.091670 2.771300 37 H 3.275033 6.411612 7.883658 10.194460 3.500352 38 H 3.769397 1.992604 4.082473 9.652706 1.934928 39 H 5.246963 3.539899 4.826370 11.463912 2.713424 40 H 7.577857 5.922461 5.387738 15.027258 4.725764 41 H 7.554751 5.218157 5.569315 13.929869 4.711397 42 H 6.375036 3.227743 2.152829 12.896919 3.924994 43 H 3.356722 7.350474 8.732445 7.730747 5.807835 44 H 7.161909 2.101101 2.150393 12.001509 4.923949 45 H 4.090990 8.431012 10.131309 5.633759 7.126064 46 H 2.472463 5.646646 7.817518 5.649997 4.744214 47 H 5.836489 9.802148 11.669283 3.492060 8.899987 48 H 4.856371 7.560032 9.748389 3.492511 7.154050 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526743 2.528208 0.000000 14 C 1.532140 3.910892 3.075528 0.000000 15 C 1.507526 2.900583 3.870918 2.495299 0.000000 16 C 3.166959 3.088392 1.393893 3.837944 4.492068 17 C 3.567071 3.638473 1.394848 3.628310 4.912649 18 C 3.672787 4.411606 5.890162 4.293273 2.217670 19 C 4.447779 4.387820 2.448943 4.861008 5.831810 20 C 4.744639 4.798015 2.438515 4.689432 6.168597 21 C 4.829776 2.528393 3.456422 6.032863 5.414043 22 C 3.915459 4.551108 6.181999 4.770531 2.436316 23 C 5.075501 5.073319 2.792492 5.193672 6.529366 24 C 4.941023 5.523442 7.021081 5.352739 3.585954 25 C 5.612392 3.475155 4.082737 6.531265 6.171761 26 C 6.160042 6.702988 8.326560 6.588457 4.722496 27 C 5.225913 5.710098 7.008897 5.442258 4.126470 28 C 7.353922 7.816617 9.424310 7.674039 5.972481 29 C 6.587296 6.980472 8.277381 6.710135 5.511162 30 C 7.538320 7.938220 9.403751 7.727732 6.302813 31 C 8.919029 9.261849 10.705486 9.041736 7.719918 32 H 1.093368 2.820444 2.635090 2.149375 2.110274 33 H 2.842351 1.091645 3.462450 4.184173 2.624547 34 H 2.746427 1.088995 2.863241 4.224681 3.072393 35 H 2.167554 4.191484 3.541541 1.090542 2.755608 36 H 2.171109 4.245529 2.704384 1.092563 3.447505 37 H 2.163675 4.706013 4.018085 1.092474 2.726289 38 H 3.224478 2.424254 2.713644 3.780714 3.754860 39 H 3.754681 3.880231 2.130412 3.633847 4.938890 40 H 5.160676 5.067999 3.424297 5.641560 6.474502 41 H 5.625703 5.706014 3.422495 5.392202 7.024272 42 H 4.987970 2.864160 3.752832 6.272099 5.569123 43 H 4.950313 5.421724 7.181566 5.813780 3.495955 44 H 6.467520 4.458265 4.880707 7.254559 7.021156 45 H 6.338535 6.920730 8.607359 6.861599 4.845944 46 H 4.582952 5.062869 6.147802 4.727865 3.726474 47 H 8.289237 8.742369 10.415592 8.629879 6.866050 48 H 7.054476 7.379956 8.513174 7.064735 6.144360 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630561 6.796719 0.000000 19 C 1.383865 2.783045 7.992304 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512287 4.146579 6.839045 4.231720 4.779675 22 C 6.655561 7.280652 1.367525 8.010982 8.550830 23 C 2.364911 2.384075 8.635282 1.385967 1.384972 24 C 7.900556 7.769800 1.475712 9.254074 9.142640 25 C 4.684440 4.172290 7.311658 5.295899 4.835147 26 C 9.124128 9.134335 2.510017 10.489400 10.501578 27 C 8.073736 7.529235 2.484027 9.380208 8.907361 28 C 10.313420 10.123100 3.780479 11.671385 11.503208 29 C 9.392526 8.694775 3.763651 10.680778 10.061249 30 C 10.435006 9.928219 4.269687 11.759727 11.305453 31 C 11.782742 11.147600 5.704848 13.092447 12.514371 32 H 2.751604 3.851124 4.310072 3.981709 4.821348 33 H 4.138241 4.472321 3.619735 5.461279 5.724287 34 H 2.923687 4.160088 4.698814 4.202647 5.157670 35 H 4.564367 3.834107 4.110072 5.586246 4.990228 36 H 3.375675 3.006506 5.356523 4.162643 3.855297 37 H 4.557298 4.631792 4.321662 5.525757 5.585531 38 H 3.997453 2.872340 4.913109 5.045447 4.186699 39 H 3.350802 1.082976 6.587396 3.865986 2.145374 40 H 2.151581 3.865430 8.647420 1.082440 3.409955 41 H 3.839260 2.163305 8.902050 3.399868 1.083115 42 H 3.413546 4.633238 7.090558 4.060077 5.146726 43 H 7.572850 8.317721 2.212359 8.918008 9.575061 44 H 5.568905 4.711311 8.037581 6.063897 5.265364 45 H 9.262041 9.535404 2.740322 10.627921 10.875488 46 H 7.296784 6.558435 2.673268 8.561095 7.928208 47 H 11.252779 11.158105 4.654791 12.618398 12.535928 48 H 9.717859 8.765497 4.630822 10.952266 10.099660 21 22 23 24 25 21 C 0.000000 22 C 6.887865 0.000000 23 C 4.793447 8.844287 0.000000 24 C 7.842988 2.537888 9.783420 0.000000 25 C 2.091290 7.716095 5.337607 8.015742 0.000000 26 C 8.968719 3.031563 11.090657 1.400533 9.219048 27 C 7.911817 3.763479 9.721625 1.400282 7.722752 28 C 9.999167 4.411652 12.189210 2.421700 10.038050 29 C 9.059607 4.946469 10.951980 2.422021 8.678009 30 C 10.041054 5.207920 12.127727 2.794160 9.793668 31 C 11.273050 6.619124 13.399427 4.229343 10.874252 32 H 4.832733 4.221098 4.846588 5.693980 5.970459 33 H 3.238941 3.841596 6.110547 4.617457 3.884544 34 H 2.644524 4.519272 5.146428 5.957370 4.136241 35 H 6.343447 4.880622 5.735288 4.918607 6.513562 36 H 6.019903 5.791767 4.337521 6.413356 6.495713 37 H 6.910568 4.657000 5.955656 5.393452 7.551912 38 H 3.704668 5.656283 5.087342 5.588765 3.184485 39 H 4.595878 7.261612 3.369154 7.389800 4.182843 40 H 4.722246 8.516194 2.161390 9.973707 6.026486 41 H 5.584091 9.420636 2.144255 9.811993 5.308938 42 H 1.080325 6.935612 4.875581 8.213615 3.150650 43 H 7.626884 1.079885 9.814538 2.942668 8.520684 44 H 3.135550 8.553183 5.900917 8.605810 1.080411 45 H 9.184438 2.744566 11.344305 2.162201 9.659537 46 H 7.221975 4.025508 8.807352 2.146585 6.913740 47 H 10.899338 5.074804 13.184728 3.404352 11.000630 48 H 9.326944 5.884760 11.093238 3.404991 8.707399 26 27 28 29 30 26 C 0.000000 27 C 2.413662 0.000000 28 C 1.385521 2.788424 0.000000 29 C 2.788816 1.385929 2.426260 0.000000 30 C 2.408160 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454141 1.435184 32 H 6.803821 6.149366 8.073735 7.527833 8.391053 33 H 5.757628 4.828305 6.832266 6.066911 6.965554 34 H 7.023564 6.362596 8.230830 7.672692 8.517458 35 H 6.212374 4.762384 7.163755 5.942948 7.048858 36 H 7.669796 6.423139 8.738877 7.661820 8.736568 37 H 6.492445 5.654745 7.606908 6.901368 7.786422 38 H 6.948272 5.177870 7.789952 6.254230 7.489530 39 H 8.782840 6.971223 9.663853 8.044099 9.336626 40 H 11.151018 10.207408 12.381734 11.535235 12.558773 41 H 11.193734 9.449281 12.122606 10.524548 11.819447 42 H 9.271007 8.448459 10.383641 9.653859 10.558227 43 H 2.929463 4.299316 4.257883 5.300014 5.282863 44 H 9.812875 8.162276 10.524598 8.998431 10.153343 45 H 1.084260 3.402124 2.131748 3.872913 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408197 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797741 0.000000 33 H 8.279941 3.311373 0.000000 34 H 9.881762 2.593479 1.778241 0.000000 35 H 8.298207 3.058453 4.283866 4.731152 0.000000 36 H 10.024274 2.492571 4.743945 4.530556 1.775879 37 H 9.105322 2.474346 4.898131 4.856637 1.774418 38 H 8.656546 4.034874 2.572729 3.479125 3.481582 39 H 10.487037 4.307063 4.508516 4.617237 3.520234 40 H 13.918206 4.511736 6.141409 4.678053 6.461742 41 H 12.964807 5.797357 6.571426 6.157475 5.546201 42 H 11.838461 4.756468 3.632022 2.540591 6.742348 43 H 6.622774 5.156423 4.671950 5.293516 5.938725 44 H 11.138757 6.907495 4.774819 5.187907 7.120415 45 H 4.583628 6.828172 6.012295 7.076459 6.644598 46 H 4.597345 5.589894 4.283273 5.827600 3.960893 47 H 2.675812 8.947561 7.746839 9.088855 8.163804 48 H 2.675813 8.060017 6.517650 8.175736 6.188295 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980104 4.815736 0.000000 39 H 3.152673 4.691570 2.393515 0.000000 40 H 4.970428 6.179292 6.022925 4.948348 0.000000 41 H 4.520305 6.286930 4.733635 2.493933 4.298068 42 H 6.245978 7.042946 4.522051 5.254020 4.318978 43 H 6.830343 5.623610 6.644771 8.319440 9.355946 44 H 7.183431 8.308045 3.708324 4.557417 6.825409 45 H 7.949655 6.655049 7.500211 9.294548 11.201773 46 H 5.631726 5.100393 4.219275 5.944371 9.440602 47 H 9.706774 8.492825 8.836224 10.724688 13.291488 48 H 7.932281 7.349129 6.309620 8.009368 11.864007 41 42 43 44 45 41 H 0.000000 42 H 6.041864 0.000000 43 H 10.463839 7.606664 0.000000 44 H 5.539504 4.166574 9.360759 0.000000 45 H 11.637236 9.364826 2.295289 10.335093 0.000000 46 H 8.426159 7.827879 4.765954 7.323180 4.294926 47 H 13.175620 11.237207 4.714656 11.497439 2.454828 48 H 10.460123 10.014772 6.315940 8.904607 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478158 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833778 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9243352519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8822185397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2791 2479. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1513 417. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000417 -0.000003400 -0.000002358 2 9 0.000000314 -0.000002265 -0.000000320 3 9 -0.000000481 0.000002025 0.000000392 4 8 -0.000000594 0.000001536 0.000000334 5 7 0.000000012 -0.000000661 0.000003548 6 7 0.000000043 -0.000000482 -0.000001393 7 7 -0.000000202 0.000000349 0.000003805 8 7 -0.000000027 -0.000001196 0.000005262 9 7 -0.000000415 0.000001900 -0.000000594 10 6 0.000000098 0.000000128 0.000000394 11 6 0.000000067 -0.000000330 -0.000001711 12 6 0.000000251 -0.000001297 0.000001269 13 6 -0.000000092 0.000000649 0.000000116 14 6 -0.000000271 0.000001079 -0.000003139 15 6 0.000000166 -0.000001325 -0.000001888 16 6 0.000000414 -0.000000508 0.000000094 17 6 -0.000000507 0.000002467 0.000000465 18 6 0.000000416 -0.000001254 -0.000001589 19 6 -0.000000320 -0.000000155 -0.000000188 20 6 -0.000000354 0.000002853 0.000000634 21 6 0.000000547 -0.000001655 0.000004220 22 6 0.000000626 -0.000003453 -0.000002365 23 6 -0.000000028 0.000001553 0.000000625 24 6 0.000000038 -0.000000900 -0.000001588 25 6 0.000000481 0.000001042 0.000006142 26 6 0.000000269 -0.000001636 -0.000002173 27 6 -0.000000111 0.000000888 -0.000000877 28 6 -0.000000050 -0.000001077 -0.000001882 29 6 -0.000000121 0.000001467 -0.000000354 30 6 -0.000000045 0.000000693 -0.000001215 31 6 -0.000000360 0.000001350 -0.000000631 32 1 0.000000269 -0.000001462 -0.000002077 33 1 0.000000359 -0.000001521 0.000001633 34 1 0.000000390 -0.000002536 0.000001094 35 1 -0.000000454 0.000002167 -0.000002679 36 1 -0.000000408 0.000001723 -0.000003070 37 1 -0.000000210 0.000000684 -0.000004468 38 1 -0.000000299 0.000001886 0.000001926 39 1 -0.000000396 0.000003472 0.000000844 40 1 0.000000270 -0.000001170 -0.000000136 41 1 -0.000000729 0.000004225 0.000000980 42 1 0.000000505 -0.000002781 0.000003771 43 1 0.000000737 -0.000004375 -0.000002337 44 1 -0.000000167 0.000001641 0.000006579 45 1 0.000000482 -0.000003077 -0.000002499 46 1 -0.000000279 0.000001643 -0.000000470 47 1 0.000000272 -0.000001827 -0.000002111 48 1 -0.000000520 0.000002924 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006579 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000099 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 6.59D-11 DEPred=-5.21D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.79782607D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54172 0.45828 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 -0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 -0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 -0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93203 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 0.00000 2.11332 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 0.00000 0.00000 -0.00000 0.00000 1.92095 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 0.00000 -0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 -0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84320 0.00000 0.00001 0.00000 0.00001 -2.84319 D6 -0.75745 0.00000 0.00001 0.00000 0.00001 -0.75744 D7 1.35574 -0.00000 0.00001 0.00000 0.00001 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02793 -0.00000 -0.00001 -0.00000 -0.00001 -1.02794 D11 1.05843 -0.00000 -0.00001 -0.00000 -0.00001 1.05842 D12 3.12155 -0.00000 -0.00001 -0.00000 -0.00001 3.12154 D13 1.97340 -0.00000 -0.00001 -0.00000 -0.00001 1.97339 D14 -2.22343 -0.00000 -0.00001 -0.00000 -0.00001 -2.22344 D15 -0.16031 -0.00000 -0.00001 -0.00000 -0.00001 -0.16032 D16 -0.01599 0.00000 -0.00000 0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11910 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00001 -0.00075 D25 3.13553 0.00000 -0.00000 0.00000 -0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00001 -0.00843 D29 3.13860 0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 -0.00000 0.00000 -0.00000 -0.92118 D31 1.25051 0.00000 -0.00000 0.00000 -0.00000 1.25051 D32 -2.98702 0.00000 -0.00000 0.00000 -0.00000 -2.98702 D33 -2.99198 -0.00000 -0.00000 0.00000 -0.00000 -2.99199 D34 -0.82029 -0.00000 -0.00000 0.00000 -0.00000 -0.82030 D35 1.22536 -0.00000 -0.00000 0.00000 -0.00000 1.22535 D36 1.17485 -0.00000 -0.00000 0.00000 -0.00000 1.17485 D37 -2.93664 -0.00000 -0.00000 0.00000 -0.00000 -2.93665 D38 -0.89099 -0.00000 -0.00000 0.00000 -0.00000 -0.89099 D39 1.23016 -0.00000 -0.00000 -0.00000 -0.00001 1.23015 D40 -0.85399 -0.00000 -0.00000 -0.00000 -0.00001 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00001 -2.96119 D42 -2.99823 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20081 -0.00000 -0.00000 -0.00000 -0.00001 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00001 -0.90640 D45 -0.88803 0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06360 -0.00000 -0.00000 -0.00000 -0.00001 0.06359 D50 1.14877 -0.00000 -0.00000 -0.00000 -0.00000 1.14877 D51 -1.99927 -0.00000 -0.00000 -0.00000 -0.00001 -1.99928 D52 -0.96993 0.00000 -0.00000 -0.00000 -0.00000 -0.96993 D53 2.16522 -0.00000 -0.00000 -0.00000 -0.00001 2.16521 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07253 0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 -0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12414 0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 -0.00000 0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 -0.00001 0.00000 -0.00000 1.93000 D64 -1.22226 0.00000 -0.00001 0.00000 -0.00000 -1.22226 D65 -2.17094 -0.00000 -0.00001 0.00000 -0.00001 -2.17095 D66 0.95997 0.00000 -0.00001 0.00000 -0.00000 0.95997 D67 -0.10474 -0.00000 -0.00001 0.00000 -0.00001 -0.10474 D68 3.02618 -0.00000 -0.00001 0.00000 -0.00000 3.02617 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13088 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 -0.00000 0.00000 0.00000 0.00000 0.01624 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13139 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12333 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13044 -0.00000 0.00000 -0.00000 0.00000 3.13044 D88 0.00410 0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92622 -0.00000 -0.00003 0.00000 -0.00003 -2.92625 D90 0.21700 -0.00000 -0.00003 0.00000 -0.00003 0.21697 D91 0.23005 -0.00000 -0.00003 0.00000 -0.00003 0.23002 D92 -2.90992 -0.00000 -0.00003 0.00000 -0.00003 -2.90995 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.464121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701265 2.596199 2 9 0 -3.549678 -0.999933 1.766500 3 9 0 -6.991859 -0.956902 -1.398997 4 8 0 -0.814835 0.236509 -1.265625 5 7 0 -2.119236 2.019140 0.700670 6 7 0 1.555786 -1.052667 0.249856 7 7 0 -1.848972 2.725760 -0.421610 8 7 0 -3.658809 3.572160 0.623460 9 7 0 8.633204 0.990251 -1.670479 10 6 0 -1.514160 -0.222356 -0.134567 11 6 0 -0.878710 -1.580829 0.288849 12 6 0 -1.367229 0.817535 1.004042 13 6 0 -2.998766 -0.433030 -0.467692 14 6 0 -0.818962 -2.561859 -0.886508 15 6 0 0.489514 -1.408363 0.897827 16 6 0 -3.943040 -0.806155 0.487327 17 6 0 -3.470921 -0.247451 -1.767011 18 6 0 2.659045 -0.984250 1.074821 19 6 0 -5.286132 -0.988481 0.208141 20 6 0 -4.810078 -0.419764 -2.100275 21 6 0 -3.203831 2.529778 1.300500 22 6 0 2.417614 -1.300347 2.383224 23 6 0 -5.695393 -0.787376 -1.100662 24 6 0 3.954099 -0.573980 0.498420 25 6 0 -2.799308 3.644585 -0.422017 26 6 0 5.152291 -0.726655 1.207307 27 6 0 3.990537 -0.016947 -0.785782 28 6 0 6.357729 -0.323974 0.655551 29 6 0 5.190576 0.387237 -1.349111 30 6 0 6.379791 0.236093 -0.627251 31 6 0 7.625995 0.652890 -1.204317 32 1 0 -1.530186 -1.997606 1.061720 33 1 0 -0.313084 1.081635 1.107573 34 1 0 -1.735273 0.429401 1.952623 35 1 0 -0.160357 -2.178896 -1.666803 36 1 0 -1.815124 -2.714666 -1.308416 37 1 0 -0.436397 -3.527065 -0.546624 38 1 0 -1.012764 1.183304 -1.366098 39 1 0 -2.758128 0.033415 -2.532438 40 1 0 -5.983027 -1.274989 0.985269 41 1 0 -5.163982 -0.273267 -3.113403 42 1 0 -3.613180 2.120679 2.212735 43 1 0 3.102532 -1.307167 3.218085 44 1 0 -2.866930 4.390539 -1.200648 45 1 0 5.152800 -1.174334 2.194830 46 1 0 3.064252 0.097268 -1.336089 47 1 0 7.280735 -0.446977 1.210442 48 1 0 5.210234 0.820188 -2.342773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755387 4.676627 0.000000 4 O 4.599879 4.266373 6.292666 0.000000 5 N 5.073752 3.506703 6.083410 2.957287 0.000000 6 N 2.560114 5.326233 8.705752 3.094915 4.810927 7 N 5.960641 4.643385 6.400513 2.824566 1.353465 8 N 7.159259 4.714074 5.975948 4.773196 2.188177 9 N 9.348025 12.813909 15.748259 9.486699 11.058748 10 C 3.851063 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107244 6.372496 2.392318 3.829919 12 C 3.663072 2.940683 6.368649 2.407097 1.449622 13 C 5.014811 2.369915 4.133589 2.419614 2.855132 14 C 3.920861 4.115201 6.398686 2.823936 5.019502 15 C 1.745041 4.151684 7.839015 3.014541 4.311870 16 C 5.234250 1.352246 3.588348 3.734388 3.369579 17 C 6.251325 3.613604 3.610506 2.745979 3.613023 18 C 2.534341 6.247152 9.962955 4.363001 5.656174 19 C 6.542587 2.333214 2.343799 4.864677 4.395179 20 C 7.400046 4.108181 2.353821 4.133921 4.586302 21 C 5.942895 3.577098 5.813207 4.189437 1.340483 22 C 1.715558 6.006594 10.146986 5.111237 5.867963 23 C 7.497704 3.587464 1.341106 4.989529 4.889808 24 C 3.981609 7.622082 11.115791 5.148930 6.606858 25 C 7.097837 5.188855 6.301242 4.032962 2.089257 26 C 4.705624 8.724199 12.422810 6.530671 7.789170 27 C 4.968939 8.020926 11.039591 4.835916 6.609426 28 C 6.079611 9.992390 13.521585 7.446525 8.794950 29 C 6.287198 9.382074 12.256464 6.007882 7.765182 30 C 6.759433 10.288447 13.446926 7.222891 8.784992 31 C 8.190468 11.681321 14.707515 8.451316 10.023230 32 H 2.775269 2.360172 6.080137 3.304471 4.075731 33 H 3.334510 3.904184 7.419202 2.568668 2.075252 34 H 3.346096 2.317262 6.386461 3.352839 2.059632 35 H 4.387972 4.966389 6.945100 2.534456 5.202465 36 H 4.787569 3.924805 5.467771 3.116383 5.151488 37 H 3.827525 4.629196 7.092697 3.850282 5.928582 38 H 5.212930 4.584281 6.350680 0.972467 2.488862 39 H 6.458473 4.491684 4.493316 2.328616 3.847632 40 H 6.948997 2.570441 2.608380 5.836211 5.085387 41 H 8.352865 5.191095 2.597629 4.752813 5.391916 42 H 5.822982 3.152995 5.825082 4.845598 2.128032 43 H 2.452442 6.815673 11.105713 6.150801 6.683454 44 H 8.043884 6.190905 6.756441 4.633712 3.130111 45 H 4.439283 8.714758 12.667107 7.041157 8.081664 46 H 4.898204 7.387421 10.111409 3.882225 5.891564 47 H 6.780241 10.858767 14.518131 8.493310 9.731447 48 H 7.108247 9.845559 12.366884 6.148364 8.026279 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.980015 2.254789 0.000000 9 N 7.612558 10.698022 12.768006 0.000000 10 C 3.203399 2.980920 4.424080 10.334332 0.000000 11 C 2.491434 4.471340 5.864658 10.046189 1.558374 12 C 3.551122 2.430203 3.603352 10.353335 1.548998 13 C 4.652179 3.361861 4.203311 11.780286 1.536037 14 C 3.034537 5.407030 6.926105 10.127958 2.553819 15 C 1.297429 4.929545 6.487640 8.869567 2.546991 16 C 5.509469 4.205438 4.389642 12.885849 2.574302 17 C 5.475757 3.644284 4.509887 12.167623 2.548415 18 C 1.379286 6.027081 7.802556 6.864830 4.411206 19 C 6.842346 5.099632 4.860053 14.184234 3.864217 20 C 6.815270 4.634693 4.967857 13.523856 3.842662 21 C 6.049109 2.199935 1.323611 12.300904 3.533929 22 C 2.314163 6.502337 7.985049 7.766138 4.791678 23 C 7.380642 5.253398 5.111343 14.449682 4.328429 24 C 2.458217 6.738723 8.669630 5.389338 5.515992 25 C 6.440685 1.321883 1.355364 11.802816 4.085029 26 C 3.736020 7.974348 9.821210 4.831787 6.818835 27 C 2.841351 6.461806 8.566221 4.832338 5.546887 28 C 4.873832 8.821060 10.747648 3.509328 7.912095 29 C 4.223945 7.475573 9.609703 3.509785 6.841067 30 C 5.069639 8.599609 10.652094 2.595178 7.922586 31 C 6.470779 9.730593 11.798717 1.159995 9.244071 32 H 3.327951 4.961057 5.978746 10.940141 2.140765 33 H 2.963714 2.720386 4.198923 9.368137 2.164691 34 H 3.990866 3.305023 3.917090 10.997578 2.197736 35 H 2.808401 5.334565 7.110494 9.347203 2.829943 36 H 4.068597 5.512333 6.830484 11.091665 2.771301 37 H 3.275030 6.411617 7.883656 10.194452 3.500352 38 H 3.769393 1.992605 4.082467 9.652699 1.934928 39 H 5.246960 3.539899 4.826349 11.463897 2.713422 40 H 7.577860 5.922475 5.387741 15.027259 4.725764 41 H 7.554750 5.218161 5.569291 13.929854 4.711396 42 H 6.375048 3.227743 2.152829 12.896943 3.924988 43 H 3.356721 7.350461 8.732448 7.730751 5.807834 44 H 7.161905 2.101101 2.150392 12.001491 4.923954 45 H 4.090995 8.430974 10.131282 5.633760 7.126058 46 H 2.472457 5.646682 7.817561 5.649996 4.744225 47 H 5.836491 9.802113 11.669260 3.492062 8.899982 48 H 4.856367 7.560057 9.748426 3.492509 7.154058 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528206 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900586 3.870919 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837940 4.492071 17 C 3.567075 3.638468 1.394848 3.628314 4.912650 18 C 3.672787 4.411612 5.890162 4.293274 2.217670 19 C 4.447782 4.387819 2.448943 4.861006 5.831814 20 C 4.744643 4.798010 2.438514 4.689436 6.168599 21 C 4.829775 2.528394 3.456413 6.032858 5.414047 22 C 3.915460 4.551110 6.182000 4.770533 2.436317 23 C 5.075505 5.073315 2.792492 5.193672 6.529369 24 C 4.941023 5.523450 7.021080 5.352738 3.585954 25 C 5.612395 3.475155 4.082746 6.531268 6.171760 26 C 6.160045 6.702983 8.326558 6.588467 4.722499 27 C 5.225909 5.710121 7.008899 5.442243 4.126468 28 C 7.353924 7.816614 9.424307 7.674046 5.972482 29 C 6.587293 6.980493 8.277382 6.710120 5.511161 30 C 7.538320 7.938230 9.403749 7.727729 6.302813 31 C 8.919028 9.261859 10.705484 9.041732 7.719918 32 H 1.093368 2.820443 2.635095 2.149376 2.110274 33 H 2.842351 1.091645 3.462449 4.184175 2.624547 34 H 2.746429 1.088995 2.863237 4.224681 3.072401 35 H 2.167554 4.191485 3.541536 1.090542 2.755609 36 H 2.171109 4.245529 2.704383 1.092563 3.447506 37 H 2.163675 4.706014 4.018086 1.092474 2.726289 38 H 3.224478 2.424252 2.713646 3.780716 3.754855 39 H 3.754685 3.880224 2.130411 3.633854 4.938889 40 H 5.160678 5.067998 3.424296 5.641556 6.474506 41 H 5.625708 5.706009 3.422494 5.392208 7.024274 42 H 4.987969 2.864161 3.752815 6.272091 5.569131 43 H 4.950313 5.421725 7.181567 5.813781 3.495955 44 H 6.467524 4.458265 4.880720 7.254565 7.021153 45 H 6.338542 6.920715 8.607356 6.861619 4.845949 46 H 4.582945 5.062907 6.147806 4.727836 3.726471 47 H 8.289240 8.742361 10.415588 8.629892 6.866052 48 H 7.054471 7.379986 8.513176 7.064712 6.144358 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630565 6.796718 0.000000 19 C 1.383866 2.783045 7.992308 0.000000 20 C 2.756217 1.390718 8.135581 2.424634 0.000000 21 C 3.512282 4.146560 6.839053 4.231711 4.779654 22 C 6.655567 7.280651 1.367525 8.010989 8.550831 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900559 7.769796 1.475712 9.254077 9.142636 25 C 4.684454 4.172291 7.311652 5.295913 4.835149 26 C 9.124129 9.134331 2.510017 10.489402 10.501575 27 C 8.073741 7.529230 2.484027 9.380210 8.907355 28 C 10.313420 10.123094 3.780478 11.671386 11.503202 29 C 9.392530 8.694769 3.763652 10.680779 10.061241 30 C 10.435008 9.928212 4.269688 11.759728 11.305446 31 C 11.782744 11.147592 5.704848 13.092447 12.514361 32 H 2.751608 3.851132 4.310072 3.981716 4.821357 33 H 4.138240 4.472319 3.619738 5.461278 5.724284 34 H 2.923683 4.160082 4.698827 4.202643 5.157662 35 H 4.564361 3.834105 4.110074 5.586240 4.990225 36 H 3.375668 3.006514 5.356524 4.162638 3.855303 37 H 4.557297 4.631798 4.321662 5.525758 5.585538 38 H 3.997456 2.872339 4.913101 5.045449 4.186697 39 H 3.350802 1.082976 6.587391 3.865986 2.145375 40 H 2.151581 3.865431 8.647425 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413531 4.633212 7.090574 4.060054 5.146694 43 H 7.572855 8.317720 2.212359 8.918016 9.575063 44 H 5.568923 4.711319 8.037570 6.063917 5.265374 45 H 9.262042 9.535401 2.740322 10.627924 10.875488 46 H 7.296791 6.558431 2.673268 8.561099 7.928201 47 H 11.252779 11.158098 4.654791 12.618399 12.535922 48 H 9.717864 8.765490 4.630822 10.952267 10.099650 21 22 23 24 25 21 C 0.000000 22 C 6.887873 0.000000 23 C 4.793430 8.844291 0.000000 24 C 7.842998 2.537889 9.783420 0.000000 25 C 2.091290 7.716087 5.337616 8.015734 0.000000 26 C 8.968714 3.031561 11.090656 1.400533 9.219021 27 C 7.911846 3.763483 9.721623 1.400282 7.722767 28 C 9.999165 4.411652 12.189207 2.421700 10.038024 29 C 9.059635 4.946472 10.951975 2.422021 8.678022 30 C 10.041067 5.207922 12.127723 2.794160 9.793660 31 C 11.273064 6.619126 13.399421 4.229344 10.874244 32 H 4.832733 4.221097 4.846597 5.693979 5.970466 33 H 3.238944 3.841593 6.110544 4.617465 3.884541 34 H 2.644525 4.519283 5.146421 5.957385 4.136241 35 H 6.343440 4.880625 5.735283 4.918606 6.513561 36 H 6.019896 5.791768 4.337522 6.413355 6.495721 37 H 6.910565 4.657002 5.955660 5.393449 7.551916 38 H 3.704661 5.656273 5.087342 5.588757 3.184483 39 H 4.595856 7.261608 3.369155 7.389792 4.182836 40 H 4.722241 8.516202 2.161390 9.973711 6.026502 41 H 5.584065 9.420636 2.144255 9.811987 5.308936 42 H 1.080325 6.935630 4.875550 8.213634 3.150649 43 H 7.626894 1.079885 9.814543 2.942669 8.520675 44 H 3.135550 8.553171 5.900932 8.605797 1.080411 45 H 9.184420 2.744561 11.344307 2.162201 9.659497 46 H 7.222020 4.025513 8.807350 2.146585 6.913778 47 H 10.899326 5.074801 13.184725 3.404352 11.000594 48 H 9.326984 5.884764 11.093232 3.404991 8.707426 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803823 6.149362 8.073737 7.527830 8.391052 33 H 5.757620 4.828336 6.832262 6.066940 6.965567 34 H 7.023568 6.362624 8.230836 7.672719 8.517475 35 H 6.212386 4.762367 7.163763 5.942932 7.048855 36 H 7.669806 6.423125 8.738885 7.661807 8.736566 37 H 6.492458 5.654722 7.606916 6.901346 7.786416 38 H 6.948256 5.177875 7.789937 6.254233 7.489524 39 H 8.782831 6.971214 9.663843 8.044088 9.336615 40 H 11.151022 10.207413 12.381737 11.535239 12.558776 41 H 11.193729 9.449271 12.122599 10.524536 11.819436 42 H 9.271013 8.448495 10.383650 9.653895 10.558250 43 H 2.929460 4.299322 4.257882 5.300019 5.282866 44 H 9.812840 8.162286 10.524564 8.998438 10.153328 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871829 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279954 3.311369 0.000000 34 H 9.881780 2.593479 1.778241 0.000000 35 H 8.298203 3.058453 4.283870 4.731154 0.000000 36 H 10.024271 2.492571 4.743946 4.530553 1.775879 37 H 9.105315 2.474347 4.898132 4.856639 1.774418 38 H 8.656539 4.034875 2.572729 3.479124 3.481581 39 H 10.487024 4.307071 4.508512 4.617229 3.520236 40 H 13.918208 4.511742 6.141408 4.678048 6.461736 41 H 12.964794 5.797367 6.571423 6.157467 5.546200 42 H 11.838485 4.756466 3.632028 2.540593 6.742340 43 H 6.622777 5.156422 4.671945 5.293527 5.938727 44 H 11.138740 6.907503 4.774815 5.187907 7.120416 45 H 4.583628 6.828178 6.012272 7.076453 6.644621 46 H 4.597345 5.589888 4.283324 5.827640 3.960858 47 H 2.675813 8.947564 7.746827 9.088855 8.163818 48 H 2.675813 8.060012 6.517690 8.175770 6.188270 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980111 4.815736 0.000000 39 H 3.152687 4.691578 2.393510 0.000000 40 H 4.970420 6.179292 6.022927 4.948349 0.000000 41 H 4.520315 6.286939 4.733633 2.493934 4.298068 42 H 6.245964 7.042942 4.522044 5.253994 4.318959 43 H 6.830344 5.623611 6.644761 8.319436 9.355955 44 H 7.183443 8.308050 3.708324 4.557416 6.825430 45 H 7.949674 6.655077 7.500190 9.294542 11.201778 46 H 5.631700 5.100352 4.219293 5.944362 9.440607 47 H 9.706787 8.492842 8.836204 10.724677 13.291490 48 H 7.932260 7.349096 6.309631 8.009356 11.864010 41 42 43 44 45 41 H 0.000000 42 H 6.041829 0.000000 43 H 10.463839 7.606685 0.000000 44 H 5.539509 4.166573 9.360745 0.000000 45 H 11.637235 9.364820 2.295276 10.335046 0.000000 46 H 8.426148 7.827928 4.765963 7.323213 4.294926 47 H 13.175613 11.237208 4.714651 11.497393 2.454827 48 H 10.460108 10.014817 6.315947 8.904630 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627175 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9241590862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8820423753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2293 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1629 979. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000609 -0.000003535 -0.000002309 2 9 0.000000388 -0.000002263 -0.000000456 3 9 -0.000000312 0.000002011 0.000000464 4 8 -0.000000270 0.000001758 0.000000571 5 7 0.000000165 -0.000000659 0.000003059 6 7 0.000000304 -0.000000294 -0.000001727 7 7 -0.000000067 0.000000720 0.000004066 8 7 0.000000075 -0.000000624 0.000005866 9 7 -0.000000267 0.000001956 -0.000000591 10 6 0.000000064 0.000000195 0.000000122 11 6 0.000000005 -0.000000389 -0.000001803 12 6 0.000000231 -0.000001344 0.000001540 13 6 -0.000000075 0.000000689 0.000000243 14 6 -0.000000277 0.000001131 -0.000003070 15 6 -0.000000075 -0.000001287 -0.000001682 16 6 0.000000099 -0.000000626 0.000000206 17 6 -0.000000518 0.000002406 0.000000411 18 6 0.000000424 -0.000001526 -0.000001631 19 6 -0.000000058 -0.000000155 -0.000000011 20 6 -0.000000441 0.000002874 0.000000697 21 6 0.000000331 -0.000001893 0.000004437 22 6 0.000000493 -0.000003207 -0.000002330 23 6 -0.000000285 0.000001592 0.000000338 24 6 -0.000000001 -0.000000839 -0.000001574 25 6 0.000000438 0.000000271 0.000005371 26 6 0.000000090 -0.000001776 -0.000002053 27 6 -0.000000164 0.000000833 -0.000000702 28 6 0.000000206 -0.000001107 -0.000001734 29 6 -0.000000337 0.000001638 -0.000000585 30 6 -0.000000070 0.000000645 -0.000001098 31 6 -0.000000347 0.000001319 -0.000000740 32 1 0.000000165 -0.000001384 -0.000002149 33 1 0.000000284 -0.000001470 0.000001603 34 1 0.000000458 -0.000002606 0.000001133 35 1 -0.000000429 0.000002187 -0.000002723 36 1 -0.000000385 0.000001754 -0.000003044 37 1 -0.000000221 0.000000704 -0.000004422 38 1 -0.000000231 0.000001781 0.000001952 39 1 -0.000000582 0.000003352 0.000000820 40 1 0.000000211 -0.000001159 -0.000000176 41 1 -0.000000711 0.000004207 0.000000973 42 1 0.000000567 -0.000002819 0.000003747 43 1 0.000000674 -0.000004381 -0.000002344 44 1 -0.000000178 0.000001649 0.000006579 45 1 0.000000509 -0.000003093 -0.000002649 46 1 -0.000000277 0.000001689 -0.000000454 47 1 0.000000296 -0.000001875 -0.000002159 48 1 -0.000000509 0.000002948 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006579 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000067 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -4.32D-11 DEPred=-3.46D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-6.62580875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 -0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63408 0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 -0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 -0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 0.00000 0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 -0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92095 0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84319 -0.00000 0.00000 -0.00001 -0.00001 -2.84319 D6 -0.75744 0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35575 0.00000 0.00000 -0.00000 -0.00000 1.35574 D8 3.03744 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 0.00000 0.00000 0.00000 0.00000 -1.02793 D11 1.05842 -0.00000 0.00000 0.00000 0.00000 1.05842 D12 3.12154 0.00000 0.00000 0.00000 0.00000 3.12155 D13 1.97339 0.00000 0.00000 0.00001 0.00001 1.97339 D14 -2.22344 -0.00000 0.00000 0.00001 0.00001 -2.22344 D15 -0.16032 0.00000 0.00000 0.00001 0.00001 -0.16031 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 -0.00000 -0.00000 -3.02903 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12640 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 -0.00000 0.00000 0.00000 0.00000 -0.92117 D31 1.25051 -0.00000 0.00000 0.00000 0.00000 1.25052 D32 -2.98702 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99198 D34 -0.82030 0.00000 0.00000 0.00000 0.00000 -0.82029 D35 1.22535 0.00000 0.00000 0.00000 0.00000 1.22536 D36 1.17485 0.00000 0.00000 0.00000 0.00000 1.17485 D37 -2.93665 0.00000 0.00000 0.00000 0.00000 -2.93664 D38 -0.89099 0.00000 0.00000 0.00000 0.00000 -0.89099 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96119 -0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99823 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90639 D45 -0.88803 -0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 0.00001 0.00001 0.06360 D50 1.14877 0.00000 0.00000 0.00000 0.00000 1.14877 D51 -1.99928 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96993 -0.00000 0.00000 0.00001 0.00001 -0.96992 D53 2.16521 -0.00000 0.00000 0.00001 0.00001 2.16522 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00001 0.00001 1.93002 D64 -1.22226 0.00000 0.00000 0.00001 0.00001 -1.22225 D65 -2.17095 0.00000 0.00000 0.00001 0.00001 -2.17093 D66 0.95997 0.00000 0.00000 0.00001 0.00001 0.95998 D67 -0.10474 0.00000 0.00000 0.00001 0.00001 -0.10473 D68 3.02617 0.00000 0.00000 0.00001 0.00001 3.02619 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01624 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12333 D87 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00410 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92625 0.00000 0.00000 0.00005 0.00005 -2.92620 D90 0.21697 0.00000 0.00000 0.00005 0.00005 0.21702 D91 0.23002 0.00000 0.00000 0.00005 0.00005 0.23007 D92 -2.90995 0.00000 0.00000 0.00005 0.00005 -2.90990 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.365683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763212 -1.701280 2.596199 2 9 0 -3.549674 -0.999902 1.766511 3 9 0 -6.991863 -0.956912 -1.398980 4 8 0 -0.814835 0.236493 -1.265637 5 7 0 -2.119222 2.019144 0.700650 6 7 0 1.555782 -1.052666 0.249858 7 7 0 -1.848965 2.725754 -0.421639 8 7 0 -3.658786 3.572174 0.623442 9 7 0 8.633195 0.990281 -1.670460 10 6 0 -1.514158 -0.222360 -0.134574 11 6 0 -0.878713 -1.580833 0.288852 12 6 0 -1.367218 0.817539 1.004027 13 6 0 -2.998767 -0.433033 -0.467691 14 6 0 -0.818968 -2.561871 -0.886499 15 6 0 0.489511 -1.408367 0.897829 16 6 0 -3.943039 -0.806141 0.487336 17 6 0 -3.470925 -0.247474 -1.767012 18 6 0 2.659042 -0.984255 1.074823 19 6 0 -5.286132 -0.988469 0.208156 20 6 0 -4.810082 -0.419789 -2.100270 21 6 0 -3.203809 2.529794 1.300485 22 6 0 2.417612 -1.300359 2.383224 23 6 0 -5.695396 -0.787384 -1.100650 24 6 0 3.954094 -0.573979 0.498424 25 6 0 -2.799295 3.644582 -0.422046 26 6 0 5.152294 -0.726711 1.207286 27 6 0 3.990523 -0.016880 -0.785749 28 6 0 6.357731 -0.324022 0.655533 29 6 0 5.190561 0.387312 -1.349075 30 6 0 6.379783 0.236110 -0.627239 31 6 0 7.625987 0.652914 -1.204303 32 1 0 -1.530192 -1.997601 1.061725 33 1 0 -0.313072 1.081635 1.107550 34 1 0 -1.735259 0.429414 1.952613 35 1 0 -0.160360 -2.178915 -1.666796 36 1 0 -1.815130 -2.714676 -1.308407 37 1 0 -0.436408 -3.527076 -0.546608 38 1 0 -1.012765 1.183287 -1.366120 39 1 0 -2.758133 0.033377 -2.532446 40 1 0 -5.983027 -1.274963 0.985289 41 1 0 -5.163988 -0.273309 -3.113400 42 1 0 -3.613151 2.120705 2.212728 43 1 0 3.102532 -1.307182 3.218083 44 1 0 -2.866921 4.390531 -1.200683 45 1 0 5.152808 -1.174445 2.194785 46 1 0 3.064232 0.097379 -1.336037 47 1 0 7.280743 -0.447071 1.210404 48 1 0 5.210212 0.820315 -2.342716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755382 4.676627 0.000000 4 O 4.599889 4.266373 6.292667 0.000000 5 N 5.073765 3.506693 6.083419 2.957288 0.000000 6 N 2.560114 5.326228 8.705749 3.094912 4.810913 7 N 5.960658 4.643374 6.400517 2.824566 1.353465 8 N 7.159270 4.714063 5.975969 4.773200 2.188177 9 N 9.348023 12.813895 15.748260 9.486694 11.058716 10 C 3.851070 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107248 6.372491 2.392318 3.829918 12 C 3.663085 2.940678 6.368653 2.407097 1.449622 13 C 5.014813 2.369915 4.133590 2.419615 2.855134 14 C 3.920854 4.115211 6.398684 2.823934 5.019502 15 C 1.745042 4.151683 7.839011 3.014543 4.311868 16 C 5.234250 1.352246 3.588348 3.734389 3.369577 17 C 6.251326 3.613604 3.610506 2.745981 3.613034 18 C 2.534341 6.247146 9.962951 4.363004 5.656166 19 C 6.542584 2.333214 2.343799 4.864678 4.395180 20 C 7.400044 4.108181 2.353821 4.133923 4.586314 21 C 5.942905 3.577088 5.813225 4.189440 1.340483 22 C 1.715558 6.006590 10.146982 5.111244 5.867966 23 C 7.497700 3.587464 1.341106 4.989531 4.889816 24 C 3.981608 7.622073 11.115788 5.148929 6.606842 25 C 7.097852 5.188842 6.301252 4.032964 2.089257 26 C 4.705625 8.724197 12.422807 6.530677 7.789181 27 C 4.968935 8.020906 11.039588 4.835903 6.609369 28 C 6.079611 9.992385 13.521583 7.446528 8.794953 29 C 6.287195 9.382054 12.256462 6.007869 7.765125 30 C 6.759431 10.288435 13.446925 7.222886 8.784964 31 C 8.190466 11.681307 14.707514 8.451311 10.023199 32 H 2.775269 2.360177 6.080127 3.304471 4.075730 33 H 3.334529 3.904180 7.419205 2.568666 2.075252 34 H 3.346104 2.317258 6.386467 3.352839 2.059632 35 H 4.387966 4.966398 6.945102 2.534455 5.202465 36 H 4.787564 3.924820 5.467769 3.116379 5.151489 37 H 3.827513 4.629207 7.092691 3.850281 5.928581 38 H 5.212944 4.584277 6.350681 0.972467 2.488863 39 H 6.458475 4.491684 4.493316 2.328619 3.847647 40 H 6.948994 2.570442 2.608379 5.836212 5.085386 41 H 8.352863 5.191096 2.597629 4.752815 5.391931 42 H 5.822986 3.152987 5.825105 4.845601 2.128032 43 H 2.452443 6.815669 11.105709 6.150809 6.683460 44 H 8.043900 6.190893 6.756449 4.633714 3.130110 45 H 4.439285 8.714763 12.667103 7.041167 8.081700 46 H 4.898199 7.387394 10.111406 3.882200 5.891475 47 H 6.780242 10.858767 14.518130 8.493317 9.731465 48 H 7.108244 9.845534 12.366883 6.148344 8.026199 6 7 8 9 10 6 N 0.000000 7 N 5.130270 0.000000 8 N 6.980002 2.254789 0.000000 9 N 7.612558 10.697995 12.767966 0.000000 10 C 3.203394 2.980919 4.424082 10.334323 0.000000 11 C 2.491435 4.471339 5.864660 10.046190 1.558373 12 C 3.551108 2.430203 3.603352 10.353308 1.548998 13 C 4.652175 3.361859 4.203318 11.780281 1.536038 14 C 3.034542 5.407029 6.926109 10.127970 2.553819 15 C 1.297430 4.929546 6.487638 8.869567 2.546991 16 C 5.509465 4.205432 4.389643 12.885841 2.574303 17 C 5.475754 3.644292 4.509908 12.167624 2.548415 18 C 1.379286 6.027080 7.802547 6.864829 4.411204 19 C 6.842342 5.099628 4.860060 14.184228 3.864217 20 C 6.815267 4.634702 4.967883 13.523858 3.842662 21 C 6.049095 2.199935 1.323611 12.300865 3.533931 22 C 2.314164 6.502348 7.985051 7.766135 4.791681 23 C 7.380639 5.253401 5.111361 14.449682 4.328430 24 C 2.458217 6.738713 8.669611 5.389337 5.515987 25 C 6.440675 1.321883 1.355364 11.802783 4.085029 26 C 3.736015 7.974367 9.821223 4.831787 6.818837 27 C 2.841355 6.461752 8.566158 4.832338 5.546870 28 C 4.873829 8.821071 10.747650 3.509327 7.912095 29 C 4.223949 7.475518 9.609636 3.509785 6.841050 30 C 5.069638 8.599587 10.652061 2.595178 7.922577 31 C 6.470779 9.730567 11.798679 1.159995 9.244062 32 H 3.327952 4.961055 5.978746 10.940142 2.140764 33 H 2.963696 2.720388 4.198922 9.368104 2.164690 34 H 3.990850 3.305023 3.917090 10.997548 2.197736 35 H 2.808405 5.334564 7.110499 9.347215 2.829943 36 H 4.068601 5.512330 6.830490 11.091677 2.771301 37 H 3.275039 6.411615 7.883659 10.194472 3.500352 38 H 3.769390 1.992606 4.082470 9.652689 1.934927 39 H 5.246957 3.539913 4.826374 11.463901 2.713422 40 H 7.577857 5.922470 5.387742 15.027251 4.725765 41 H 7.554747 5.218173 5.569323 13.929860 4.711396 42 H 6.375030 3.227743 2.152829 12.896899 3.924990 43 H 3.356721 7.350474 8.732451 7.730745 5.807838 44 H 7.161897 2.101101 2.150393 12.001461 4.923953 45 H 4.090986 8.431017 10.131323 5.633760 7.126067 46 H 2.472466 5.646591 7.817464 5.649997 4.744197 47 H 5.836487 9.802140 11.669283 3.492060 8.899986 48 H 4.856372 7.559974 9.748330 3.492511 7.154035 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526742 2.528208 0.000000 14 C 1.532140 3.910892 3.075528 0.000000 15 C 1.507526 2.900582 3.870918 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837946 4.492069 17 C 3.567069 3.638474 1.394848 3.628307 4.912648 18 C 3.672787 4.411603 5.890160 4.293275 2.217670 19 C 4.447780 4.387820 2.448943 4.861010 5.831811 20 C 4.744638 4.798016 2.438515 4.689429 6.168596 21 C 4.829775 2.528393 3.456420 6.032862 5.414043 22 C 3.915459 4.551112 6.182001 4.770529 2.436316 23 C 5.075501 5.073319 2.792492 5.193671 6.529366 24 C 4.941023 5.523434 7.021077 5.352743 3.585954 25 C 5.612395 3.475155 4.082746 6.531269 6.171760 26 C 6.160040 6.702988 8.326559 6.588453 4.722495 27 C 5.225914 5.710074 7.008888 5.442273 4.126470 28 C 7.353921 7.816613 9.424307 7.674037 5.972480 29 C 6.587297 6.980447 8.277372 6.710148 5.511162 30 C 7.538320 7.938206 9.403744 7.727737 6.302812 31 C 8.919028 9.261833 10.705478 9.041743 7.719918 32 H 1.093368 2.820444 2.635090 2.149376 2.110274 33 H 2.842350 1.091645 3.462450 4.184172 2.624545 34 H 2.746427 1.088995 2.863239 4.224681 3.072394 35 H 2.167554 4.191484 3.541540 1.090542 2.755608 36 H 2.171109 4.245530 2.704384 1.092563 3.447505 37 H 2.163675 4.706012 4.018086 1.092474 2.726289 38 H 3.224478 2.424254 2.713645 3.780714 3.754859 39 H 3.754678 3.880231 2.130412 3.633842 4.938887 40 H 5.160678 5.067998 3.424297 5.641562 6.474503 41 H 5.625701 5.706016 3.422495 5.392198 7.024270 42 H 4.987969 2.864160 3.752825 6.272095 5.569124 43 H 4.950313 5.421729 7.181568 5.813777 3.495954 44 H 6.467524 4.458265 4.880720 7.254565 7.021154 45 H 6.338532 6.920740 8.607360 6.861587 4.845942 46 H 4.582955 5.062833 6.147789 4.727889 3.726475 47 H 8.289234 8.742372 10.415590 8.629873 6.866049 48 H 7.054478 7.379924 8.513162 7.064754 6.144361 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630561 6.796717 0.000000 19 C 1.383865 2.783045 7.992304 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512284 4.146578 6.839041 4.231717 4.779675 22 C 6.655564 7.280652 1.367524 8.010985 8.550830 23 C 2.364911 2.384075 8.635281 1.385967 1.384972 24 C 7.900553 7.769795 1.475711 9.254072 9.142635 25 C 4.684449 4.172304 7.311648 5.295911 4.835165 26 C 9.124128 9.134332 2.510016 10.489400 10.501574 27 C 8.073728 7.529226 2.484026 9.380201 8.907354 28 C 10.313418 10.123095 3.780478 11.671383 11.503203 29 C 9.392517 8.694766 3.763651 10.680769 10.061241 30 C 10.435000 9.928211 4.269686 11.759722 11.305446 31 C 11.782735 11.147591 5.704847 13.092441 12.514362 32 H 2.751606 3.851122 4.310072 3.981710 4.821347 33 H 4.138240 4.472323 3.619728 5.461279 5.724289 34 H 2.923684 4.160087 4.698814 4.202645 5.157669 35 H 4.564368 3.834103 4.110074 5.586246 4.990224 36 H 3.375677 3.006503 5.356525 4.162645 3.855294 37 H 4.557301 4.631789 4.321664 5.525760 5.585528 38 H 3.997453 2.872341 4.913105 5.045447 4.186699 39 H 3.350802 1.082976 6.587392 3.865986 2.145375 40 H 2.151581 3.865431 8.647420 1.082440 3.409955 41 H 3.839261 2.163305 8.902047 3.399868 1.083115 42 H 3.413537 4.633231 7.090558 4.060066 5.146718 43 H 7.572853 8.317722 2.212359 8.918012 9.575062 44 H 5.568917 4.711331 8.037569 6.063913 5.265388 45 H 9.262045 9.535402 2.740321 10.627924 10.875486 46 H 7.296773 6.558425 2.673267 8.561085 7.928199 47 H 11.252780 11.158101 4.654790 12.618398 12.535923 48 H 9.717847 8.765486 4.630822 10.952255 10.099650 21 22 23 24 25 21 C 0.000000 22 C 6.887872 0.000000 23 C 4.793446 8.844288 0.000000 24 C 7.842977 2.537888 9.783417 0.000000 25 C 2.091291 7.716095 5.337624 8.015722 0.000000 26 C 8.968722 3.031565 11.090655 1.400533 9.219040 27 C 7.911785 3.763477 9.721618 1.400282 7.722708 28 C 9.999164 4.411653 12.189206 2.421700 10.038034 29 C 9.059572 4.946467 10.951971 2.422021 8.677960 30 C 10.041033 5.207919 12.127720 2.794160 9.793634 31 C 11.273026 6.619123 13.399420 4.229343 10.874213 32 H 4.832733 4.221098 4.846588 5.693980 5.970464 33 H 3.238943 3.841599 6.110548 4.617445 3.884542 34 H 2.644525 4.519278 5.146426 5.957365 4.136241 35 H 6.343444 4.880621 5.735286 4.918611 6.513563 36 H 6.019902 5.791765 4.337521 6.413359 6.495721 37 H 6.910567 4.656996 5.955656 5.393457 7.551916 38 H 3.704664 5.656285 5.087343 5.588756 3.184485 39 H 4.595877 7.261611 3.369155 7.389793 4.182856 40 H 4.722243 8.516197 2.161390 9.973705 6.026497 41 H 5.584091 9.420635 2.144255 9.811987 5.308958 42 H 1.080325 6.935622 4.875572 8.213608 3.150650 43 H 7.626894 1.079885 9.814540 2.942667 8.520685 44 H 3.135550 8.553182 5.900938 8.605787 1.080411 45 H 9.184455 2.744569 11.344305 2.162201 9.659544 46 H 7.221927 4.025505 8.807343 2.146585 6.913681 47 H 10.899343 5.074805 13.184725 3.404352 11.000623 48 H 9.326895 5.884758 11.093228 3.404991 8.707334 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788424 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803820 6.149367 8.073734 7.527834 8.391053 33 H 5.757628 4.828276 6.832262 6.066882 6.965537 34 H 7.023568 6.362577 8.230830 7.672672 8.517447 35 H 6.212369 4.762401 7.163752 5.942964 7.048865 36 H 7.669792 6.423152 8.738875 7.661833 8.736574 37 H 6.492439 5.654766 7.606906 6.901388 7.786432 38 H 6.948270 5.177849 7.789946 6.254207 7.489516 39 H 8.782834 6.971214 9.663846 8.044089 9.336617 40 H 11.151019 10.207402 12.381734 11.535227 12.558768 41 H 11.193729 9.449274 12.122600 10.524540 11.819439 42 H 9.271015 8.448431 10.383643 9.653830 10.558212 43 H 2.929466 4.299312 4.257885 5.300010 5.282861 44 H 9.812863 8.162229 10.524579 8.998377 10.153304 45 H 1.084260 3.402124 2.131748 3.872913 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408197 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797741 0.000000 33 H 8.279923 3.311371 0.000000 34 H 9.881750 2.593479 1.778241 0.000000 35 H 8.298214 3.058453 4.283865 4.731152 0.000000 36 H 10.024280 2.492571 4.743944 4.530555 1.775879 37 H 9.105333 2.474346 4.898129 4.856637 1.774418 38 H 8.656530 4.034874 2.572731 3.479125 3.481580 39 H 10.487027 4.307061 4.508518 4.617236 3.520228 40 H 13.918200 4.511739 6.141408 4.678050 6.461743 41 H 12.964798 5.797355 6.571429 6.157474 5.546195 42 H 11.838443 4.756466 3.632025 2.540592 6.742344 43 H 6.622772 5.156423 4.671954 5.293524 5.938723 44 H 11.138712 6.907501 4.774816 5.187907 7.120418 45 H 4.583628 6.828170 6.012306 7.076473 6.644586 46 H 4.597345 5.589896 4.283230 5.827571 3.960923 47 H 2.675812 8.947560 7.746841 9.088861 8.163797 48 H 2.675813 8.060019 6.517613 8.175709 6.188319 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980106 4.815735 0.000000 39 H 3.152669 4.691565 2.393516 0.000000 40 H 4.970431 6.179296 6.022925 4.948348 0.000000 41 H 4.520301 6.286925 4.733637 2.493933 4.298068 42 H 6.245973 7.042944 4.522047 5.254014 4.318968 43 H 6.830341 5.623604 6.644774 8.319440 9.355950 44 H 7.183442 8.308050 3.708326 4.557435 6.825424 45 H 7.949643 6.655031 7.500215 9.294543 11.201777 46 H 5.631748 5.100426 4.219242 5.944360 9.440592 47 H 9.706768 8.492817 8.836222 10.724681 13.291489 48 H 7.932300 7.349157 6.309590 8.009356 11.863996 41 42 43 44 45 41 H 0.000000 42 H 6.041857 0.000000 43 H 10.463839 7.606678 0.000000 44 H 5.539531 4.166574 9.360758 0.000000 45 H 11.637231 9.364848 2.295297 10.335096 0.000000 46 H 8.426151 7.827837 4.765949 7.323118 4.294926 47 H 13.175614 11.237218 4.714659 11.497427 2.454829 48 H 10.460114 10.014730 6.315935 8.904536 4.956942 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478158 4.303258 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627176 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9244261220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8823094133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3053 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3121 594. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003499 -0.000002437 2 9 0.000000339 -0.000002265 -0.000000370 3 9 -0.000000512 0.000002027 0.000000401 4 8 -0.000000520 0.000001753 0.000000469 5 7 0.000000058 -0.000001023 0.000003474 6 7 -0.000000279 -0.000000583 -0.000001411 7 7 0.000000129 0.000000322 0.000003996 8 7 0.000000086 -0.000001076 0.000005325 9 7 -0.000000518 0.000001874 -0.000000532 10 6 -0.000000071 0.000000068 0.000000468 11 6 0.000000093 -0.000000294 -0.000001676 12 6 0.000000244 -0.000001303 0.000001268 13 6 -0.000000190 0.000000671 0.000000101 14 6 -0.000000262 0.000001075 -0.000003140 15 6 0.000000407 -0.000001173 -0.000001955 16 6 0.000000375 -0.000000494 -0.000000106 17 6 -0.000000374 0.000002459 0.000000698 18 6 0.000000137 -0.000001346 -0.000001783 19 6 -0.000000195 -0.000000148 -0.000000149 20 6 -0.000000462 0.000002854 0.000000640 21 6 0.000000687 -0.000001432 0.000004051 22 6 0.000000629 -0.000003380 -0.000002048 23 6 -0.000000014 0.000001534 0.000000630 24 6 0.000000166 -0.000000894 -0.000001579 25 6 -0.000000043 0.000000926 0.000006124 26 6 0.000000419 -0.000001656 -0.000002091 27 6 -0.000000198 0.000000929 -0.000000986 28 6 -0.000000036 -0.000001107 -0.000001784 29 6 -0.000000157 0.000001506 -0.000000417 30 6 -0.000000122 0.000000640 -0.000001111 31 6 -0.000000079 0.000001423 -0.000000774 32 1 0.000000274 -0.000001435 -0.000002135 33 1 0.000000289 -0.000001475 0.000001614 34 1 0.000000448 -0.000002502 0.000001020 35 1 -0.000000464 0.000002159 -0.000002661 36 1 -0.000000387 0.000001731 -0.000003061 37 1 -0.000000216 0.000000684 -0.000004465 38 1 -0.000000197 0.000001863 0.000001881 39 1 -0.000000481 0.000003440 0.000000825 40 1 0.000000247 -0.000001179 -0.000000162 41 1 -0.000000753 0.000004241 0.000000935 42 1 0.000000492 -0.000002812 0.000003770 43 1 0.000000760 -0.000004379 -0.000002296 44 1 -0.000000144 0.000001613 0.000006578 45 1 0.000000464 -0.000003043 -0.000002522 46 1 -0.000000289 0.000001609 -0.000000462 47 1 0.000000262 -0.000001796 -0.000002120 48 1 -0.000000516 0.000002893 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006578 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000085 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 2.86D-11 DEPred=-2.37D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.51222103D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36431 0.63569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 -0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 0.00000 0.00000 -0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 0.00000 0.00000 -0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 -0.00000 0.00000 -0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 -0.00000 0.00000 -0.00000 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 -0.00000 0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 -0.00000 -0.00000 -0.00000 2.62808 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71210 -0.00000 -0.00000 0.00000 -0.00000 2.71210 A1 1.56200 0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 0.00000 0.00000 2.26770 A6 1.95223 0.00000 0.00000 0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 -0.00000 1.96072 A17 1.85603 -0.00000 0.00000 0.00000 0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A19 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 -0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 0.00000 0.00000 2.11332 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 -0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07388 0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 -0.00000 0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 0.00000 2.12091 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 0.00000 -0.00000 -0.00000 2.15689 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10751 -0.00000 0.00000 0.00000 0.00000 2.10751 A73 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 -0.00000 0.00000 -0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13893 D3 -0.00529 -0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00000 0.00000 0.00001 -2.84319 D6 -0.75744 0.00000 0.00000 0.00000 0.00001 -0.75744 D7 1.35574 -0.00000 0.00000 0.00000 0.00001 1.35575 D8 3.03744 0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00982 0.00000 0.00000 -0.00000 0.00000 0.00983 D10 -1.02793 -0.00000 -0.00000 -0.00000 -0.00001 -1.02794 D11 1.05842 -0.00000 -0.00000 -0.00000 -0.00000 1.05842 D12 3.12155 -0.00000 -0.00000 -0.00000 -0.00000 3.12154 D13 1.97339 -0.00000 -0.00000 -0.00000 -0.00001 1.97339 D14 -2.22344 -0.00000 -0.00000 -0.00000 -0.00001 -2.22344 D15 -0.16031 -0.00000 -0.00000 -0.00000 -0.00001 -0.16032 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 -0.00000 -0.00000 0.00000 -0.00000 3.13213 D18 -3.02903 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11910 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12640 0.00000 -0.00000 0.00000 -0.00000 -3.12641 D24 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92117 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25052 0.00000 -0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00000 -2.98702 D33 -2.99198 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82029 -0.00000 -0.00000 -0.00000 -0.00000 -0.82030 D35 1.22536 -0.00000 -0.00000 -0.00000 -0.00000 1.22536 D36 1.17485 -0.00000 -0.00000 -0.00000 -0.00000 1.17485 D37 -2.93664 -0.00000 -0.00000 0.00000 -0.00000 -2.93665 D38 -0.89099 -0.00000 -0.00000 -0.00000 -0.00000 -0.89099 D39 1.23015 -0.00000 -0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 -0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96119 -0.00000 -0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99823 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 -0.00000 -0.00000 -0.00000 -0.00000 1.20080 D44 -0.90639 -0.00000 -0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 0.00000 -0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 0.00000 -0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06360 -0.00000 -0.00001 -0.00000 -0.00001 0.06359 D50 1.14877 -0.00000 -0.00000 -0.00000 -0.00000 1.14877 D51 -1.99927 -0.00000 -0.00001 -0.00000 -0.00001 -1.99928 D52 -0.96992 -0.00000 -0.00000 -0.00000 -0.00000 -0.96993 D53 2.16522 -0.00000 -0.00001 -0.00000 -0.00001 2.16521 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 0.00000 0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93002 -0.00000 -0.00001 0.00000 -0.00001 1.93001 D64 -1.22225 -0.00000 -0.00001 0.00000 -0.00001 -1.22226 D65 -2.17093 -0.00000 -0.00001 0.00000 -0.00001 -2.17094 D66 0.95998 -0.00000 -0.00001 0.00000 -0.00001 0.95998 D67 -0.10473 -0.00000 -0.00001 0.00000 -0.00001 -0.10474 D68 3.02619 -0.00000 -0.00001 0.00000 -0.00001 3.02618 D69 -0.00454 -0.00000 -0.00000 -0.00000 -0.00000 -0.00454 D70 3.13088 -0.00000 -0.00000 -0.00000 -0.00000 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00277 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12333 -0.00000 -0.00000 0.00000 -0.00000 -3.12333 D87 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13044 D88 0.00410 -0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92620 -0.00000 -0.00003 0.00000 -0.00003 -2.92623 D90 0.21702 -0.00000 -0.00003 0.00000 -0.00003 0.21699 D91 0.23007 -0.00000 -0.00003 0.00000 -0.00003 0.23004 D92 -2.90990 -0.00000 -0.00003 0.00000 -0.00003 -2.90993 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.946465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763213 -1.701277 2.596199 2 9 0 -3.549677 -0.999923 1.766505 3 9 0 -6.991861 -0.956903 -1.398989 4 8 0 -0.814835 0.236501 -1.265629 5 7 0 -2.119229 2.019141 0.700660 6 7 0 1.555784 -1.052667 0.249858 7 7 0 -1.848963 2.725758 -0.421622 8 7 0 -3.658798 3.572165 0.623446 9 7 0 8.633197 0.990270 -1.670472 10 6 0 -1.514159 -0.222359 -0.134569 11 6 0 -0.878711 -1.580832 0.288851 12 6 0 -1.367224 0.817536 1.004036 13 6 0 -2.998766 -0.433032 -0.467691 14 6 0 -0.818966 -2.561866 -0.886503 15 6 0 0.489513 -1.408367 0.897829 16 6 0 -3.943040 -0.806150 0.487331 17 6 0 -3.470923 -0.247459 -1.767010 18 6 0 2.659044 -0.984254 1.074822 19 6 0 -5.286132 -0.988476 0.208148 20 6 0 -4.810080 -0.419772 -2.100272 21 6 0 -3.203822 2.529784 1.300489 22 6 0 2.417614 -1.300357 2.383224 23 6 0 -5.695395 -0.787377 -1.100656 24 6 0 3.954097 -0.573980 0.498422 25 6 0 -2.799296 3.644584 -0.422032 26 6 0 5.152292 -0.726677 1.207298 27 6 0 3.990530 -0.016919 -0.785768 28 6 0 6.357729 -0.323991 0.655543 29 6 0 5.190567 0.387270 -1.349096 30 6 0 6.379786 0.236103 -0.627246 31 6 0 7.625989 0.652905 -1.204312 32 1 0 -1.530189 -1.997605 1.061724 33 1 0 -0.313079 1.081633 1.107565 34 1 0 -1.735269 0.429406 1.952619 35 1 0 -0.160360 -2.178906 -1.666799 36 1 0 -1.815128 -2.714672 -1.308410 37 1 0 -0.436402 -3.527071 -0.546616 38 1 0 -1.012761 1.183296 -1.366105 39 1 0 -2.758130 0.033401 -2.532440 40 1 0 -5.983027 -1.274978 0.985278 41 1 0 -5.163985 -0.273281 -3.113400 42 1 0 -3.613172 2.120689 2.212725 43 1 0 3.102534 -1.307179 3.218083 44 1 0 -2.866917 4.390537 -1.200665 45 1 0 5.152804 -1.174379 2.194811 46 1 0 3.064242 0.097313 -1.336067 47 1 0 7.280738 -0.447012 1.210426 48 1 0 5.210222 0.820243 -2.342749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755387 4.676627 0.000000 4 O 4.599884 4.266373 6.292666 0.000000 5 N 5.073761 3.506701 6.083413 2.957286 0.000000 6 N 2.560114 5.326230 8.705751 3.094913 4.810919 7 N 5.960650 4.643385 6.400518 2.824565 1.353465 8 N 7.159269 4.714073 5.975953 4.773195 2.188177 9 N 9.348024 12.813902 15.748257 9.486694 11.058730 10 C 3.851067 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107245 6.372495 2.392319 3.829919 12 C 3.663081 2.940682 6.368650 2.407097 1.449622 13 C 5.014814 2.369916 4.133590 2.419615 2.855133 14 C 3.920857 4.115204 6.398686 2.823935 5.019502 15 C 1.745041 4.151684 7.839014 3.014542 4.311869 16 C 5.234252 1.352246 3.588348 3.734388 3.369579 17 C 6.251327 3.613604 3.610506 2.745979 3.613025 18 C 2.534341 6.247150 9.962954 4.363002 5.656171 19 C 6.542588 2.333214 2.343799 4.864677 4.395180 20 C 7.400047 4.108181 2.353821 4.133921 4.586305 21 C 5.942905 3.577096 5.813209 4.189436 1.340483 22 C 1.715558 6.006593 10.146985 5.111241 5.867966 23 C 7.497704 3.587464 1.341106 4.989529 4.889811 24 C 3.981608 7.622078 11.115790 5.148928 6.606849 25 C 7.097846 5.188854 6.301248 4.032961 2.089257 26 C 4.705625 8.724198 12.422809 6.530672 7.789173 27 C 4.968937 8.020917 11.039588 4.835909 6.609399 28 C 6.079611 9.992387 13.521584 7.446525 8.794948 29 C 6.287197 9.382065 12.256461 6.007874 7.765154 30 C 6.759432 10.288441 13.446924 7.222887 8.784976 31 C 8.190467 11.681314 14.707512 8.451312 10.023213 32 H 2.775269 2.360173 6.080134 3.304471 4.075731 33 H 3.334520 3.904183 7.419203 2.568668 2.075252 34 H 3.346105 2.317260 6.386461 3.352839 2.059632 35 H 4.387969 4.966392 6.945101 2.534455 5.202464 36 H 4.787566 3.924810 5.467771 3.116382 5.151488 37 H 3.827518 4.629199 7.092696 3.850282 5.928581 38 H 5.212936 4.584281 6.350682 0.972467 2.488860 39 H 6.458475 4.491685 4.493316 2.328616 3.847635 40 H 6.948997 2.570441 2.608380 5.836211 5.085388 41 H 8.352866 5.191096 2.597629 4.752814 5.391919 42 H 5.822991 3.152993 5.825082 4.845597 2.128032 43 H 2.452443 6.815672 11.105713 6.150805 6.683460 44 H 8.043893 6.190905 6.756448 4.633711 3.130110 45 H 4.439284 8.714761 12.667106 7.041161 8.081678 46 H 4.898202 7.387408 10.111406 3.882213 5.891524 47 H 6.780242 10.858767 14.518130 8.493311 9.731451 48 H 7.108246 9.845547 12.366881 6.148353 8.026241 6 7 8 9 10 6 N 0.000000 7 N 5.130271 0.000000 8 N 6.980007 2.254789 0.000000 9 N 7.612558 10.698001 12.767982 0.000000 10 C 3.203396 2.980920 4.424079 10.334326 0.000000 11 C 2.491434 4.471339 5.864658 10.046189 1.558374 12 C 3.551115 2.430203 3.603352 10.353321 1.548998 13 C 4.652177 3.361863 4.203311 11.780281 1.536037 14 C 3.034540 5.407030 6.926105 10.127964 2.553819 15 C 1.297429 4.929544 6.487639 8.869567 2.546991 16 C 5.509467 4.205440 4.389643 12.885844 2.574303 17 C 5.475755 3.644289 4.509890 12.167621 2.548415 18 C 1.379286 6.027077 7.802552 6.864830 4.411205 19 C 6.842344 5.099634 4.860055 14.184230 3.864217 20 C 6.815268 4.634699 4.967862 13.523854 3.842662 21 C 6.049102 2.199935 1.323611 12.300884 3.533928 22 C 2.314163 6.502341 7.985053 7.766137 4.791681 23 C 7.380641 5.253402 5.111347 14.449680 4.328429 24 C 2.458217 6.738713 8.669620 5.389338 5.515989 25 C 6.440677 1.321883 1.355364 11.802791 4.085029 26 C 3.736018 7.974350 9.821213 4.831787 6.818835 27 C 2.841352 6.461776 8.566190 4.832338 5.546879 28 C 4.873831 8.821057 10.747645 3.509328 7.912094 29 C 4.223946 7.475542 9.609669 3.509785 6.841058 30 C 5.069638 8.599591 10.652075 2.595178 7.922580 31 C 6.470779 9.730573 11.798695 1.159995 9.244066 32 H 3.327951 4.961057 5.978746 10.940141 2.140765 33 H 2.963705 2.720385 4.198923 9.368121 2.164691 34 H 3.990860 3.305023 3.917091 10.997565 2.197736 35 H 2.808404 5.334564 7.110493 9.347209 2.829943 36 H 4.068600 5.512333 6.830484 11.091671 2.771301 37 H 3.275035 6.411616 7.883657 10.194462 3.500352 38 H 3.769389 1.992604 4.082465 9.652689 1.934928 39 H 5.246959 3.539904 4.826352 11.463896 2.713422 40 H 7.577859 5.922478 5.387742 15.027254 4.725764 41 H 7.554749 5.218167 5.569297 13.929853 4.711396 42 H 6.375041 3.227743 2.152829 12.896923 3.924987 43 H 3.356721 7.350467 8.732454 7.730749 5.807837 44 H 7.161897 2.101101 2.150392 12.001465 4.923954 45 H 4.090992 8.430986 10.131298 5.633760 7.126062 46 H 2.472460 5.646638 7.817516 5.649996 4.744212 47 H 5.836489 9.802117 11.669266 3.492062 8.899983 48 H 4.856369 7.560014 9.748379 3.492510 7.154046 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532141 3.910893 3.075527 0.000000 15 C 1.507526 2.900585 3.870919 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837942 4.492070 17 C 3.567073 3.638470 1.394848 3.628313 4.912650 18 C 3.672787 4.411608 5.890162 4.293274 2.217670 19 C 4.447781 4.387819 2.448943 4.861008 5.831813 20 C 4.744642 4.798011 2.438514 4.689434 6.168599 21 C 4.829774 2.528393 3.456412 6.032858 5.414046 22 C 3.915460 4.551113 6.182001 4.770531 2.436316 23 C 5.075504 5.073316 2.792492 5.193672 6.529368 24 C 4.941023 5.523442 7.021078 5.352740 3.585954 25 C 5.612395 3.475155 4.082747 6.531268 6.171759 26 C 6.160043 6.702984 8.326558 6.588462 4.722497 27 C 5.225910 5.710100 7.008893 5.442256 4.126469 28 C 7.353923 7.816613 9.424306 7.674043 5.972481 29 C 6.587294 6.980472 8.277376 6.710133 5.511161 30 C 7.538320 7.938218 9.403746 7.727733 6.302813 31 C 8.919028 9.261846 10.705480 9.041738 7.719918 32 H 1.093368 2.820443 2.635094 2.149376 2.110274 33 H 2.842350 1.091645 3.462449 4.184174 2.624546 34 H 2.746428 1.088995 2.863237 4.224681 3.072400 35 H 2.167554 4.191485 3.541537 1.090542 2.755609 36 H 2.171109 4.245529 2.704384 1.092563 3.447506 37 H 2.163675 4.706013 4.018086 1.092474 2.726289 38 H 3.224478 2.424252 2.713647 3.780716 3.754856 39 H 3.754683 3.880225 2.130411 3.633852 4.938889 40 H 5.160678 5.067998 3.424297 5.641558 6.474505 41 H 5.625706 5.706010 3.422494 5.392206 7.024273 42 H 4.987968 2.864161 3.752814 6.272091 5.569130 43 H 4.950313 5.421730 7.181569 5.813779 3.495955 44 H 6.467524 4.458265 4.880722 7.254564 7.021152 45 H 6.338538 6.920725 8.607358 6.861607 4.845947 46 H 4.582948 5.062875 6.147797 4.727858 3.726472 47 H 8.289238 8.742364 10.415588 8.629885 6.866051 48 H 7.054473 7.379958 8.513168 7.064730 6.144358 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630563 6.796718 0.000000 19 C 1.383866 2.783045 7.992307 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512282 4.146562 6.839049 4.231711 4.779656 22 C 6.655567 7.280653 1.367524 8.010988 8.550832 23 C 2.364911 2.384075 8.635283 1.385967 1.384972 24 C 7.900556 7.769795 1.475711 9.254075 9.142635 25 C 4.684455 4.172295 7.311647 5.295916 4.835155 26 C 9.124129 9.134330 2.510016 10.489401 10.501574 27 C 8.073734 7.529227 2.484027 9.380205 8.907353 28 C 10.313419 10.123093 3.780478 11.671384 11.503201 29 C 9.392523 8.694765 3.763651 10.680773 10.061239 30 C 10.435003 9.928210 4.269687 11.759724 11.305444 31 C 11.782739 11.147589 5.704848 13.092443 12.514360 32 H 2.751607 3.851130 4.310072 3.981714 4.821355 33 H 4.138240 4.472320 3.619734 5.461278 5.724286 34 H 2.923682 4.160082 4.698824 4.202642 5.157663 35 H 4.564362 3.834105 4.110075 5.586242 4.990225 36 H 3.375671 3.006512 5.356525 4.162640 3.855302 37 H 4.557298 4.631796 4.321663 5.525759 5.585536 38 H 3.997456 2.872341 4.913100 5.045450 4.186700 39 H 3.350802 1.082976 6.587392 3.865986 2.145375 40 H 2.151581 3.865431 8.647423 1.082440 3.409956 41 H 3.839261 2.163305 8.902048 3.399868 1.083115 42 H 3.413529 4.633212 7.090570 4.060053 5.146695 43 H 7.572856 8.317722 2.212359 8.918016 9.575064 44 H 5.568924 4.711324 8.037566 6.063920 5.265381 45 H 9.262044 9.535401 2.740322 10.627925 10.875487 46 H 7.296782 6.558427 2.673268 8.561092 7.928199 47 H 11.252779 11.158098 4.654791 12.618398 12.535922 48 H 9.717855 8.765485 4.630822 10.952259 10.099647 21 22 23 24 25 21 C 0.000000 22 C 6.887877 0.000000 23 C 4.793432 8.844291 0.000000 24 C 7.842988 2.537889 9.783418 0.000000 25 C 2.091291 7.716090 5.337621 8.015724 0.000000 26 C 8.968716 3.031563 11.090655 1.400533 9.219023 27 C 7.911818 3.763480 9.721620 1.400282 7.722735 28 C 9.999163 4.411652 12.189206 2.421700 10.038021 29 C 9.059605 4.946470 10.951972 2.422021 8.677987 30 C 10.041050 5.207921 12.127720 2.794160 9.793641 31 C 11.273044 6.619125 13.399419 4.229343 10.874221 32 H 4.832734 4.221097 4.846595 5.693979 5.970466 33 H 3.238944 3.841597 6.110545 4.617456 3.884541 34 H 2.644525 4.519285 5.146421 5.957378 4.136241 35 H 6.343440 4.880623 5.735284 4.918609 6.513560 36 H 6.019896 5.791766 4.337522 6.413358 6.495721 37 H 6.910565 4.656998 5.955660 5.393453 7.551916 38 H 3.704660 5.656277 5.087344 5.588753 3.184481 39 H 4.595858 7.261610 3.369155 7.389791 4.182841 40 H 4.722241 8.516201 2.161390 9.973708 6.026504 41 H 5.584069 9.420637 2.144255 9.811987 5.308943 42 H 1.080325 6.935633 4.875551 8.213625 3.150650 43 H 7.626899 1.079885 9.814543 2.942669 8.520681 44 H 3.135550 8.553175 5.900938 8.605786 1.080411 45 H 9.184435 2.744565 11.344307 2.162201 9.659512 46 H 7.221979 4.025510 8.807345 2.146585 6.913731 47 H 10.899332 5.074803 13.184725 3.404352 11.000598 48 H 9.326942 5.884762 11.093228 3.404991 8.707378 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719985 3.720270 2.453950 2.454140 1.435184 32 H 6.803822 6.149364 8.073736 7.527831 8.391052 33 H 5.757622 4.828309 6.832261 6.066914 6.965553 34 H 7.023569 6.362605 8.230834 7.672699 8.517463 35 H 6.212380 4.762382 7.163760 5.942946 7.048861 36 H 7.669801 6.423137 8.738882 7.661819 8.736570 37 H 6.492451 5.654741 7.606913 6.901365 7.786424 38 H 6.948257 5.177859 7.789936 6.254217 7.489515 39 H 8.782831 6.971212 9.663842 8.044086 9.336613 40 H 11.151021 10.207407 12.381735 11.535233 12.558772 41 H 11.193729 9.449271 12.122598 10.524535 11.819436 42 H 9.271016 8.448468 10.383648 9.653867 10.558234 43 H 2.929462 4.299318 4.257883 5.300016 5.282865 44 H 9.812843 8.162253 10.524561 8.998402 10.153307 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279939 3.311369 0.000000 34 H 9.881767 2.593479 1.778241 0.000000 35 H 8.298209 3.058453 4.283869 4.731154 0.000000 36 H 10.024276 2.492571 4.743946 4.530554 1.775879 37 H 9.105324 2.474347 4.898131 4.856639 1.774418 38 H 8.656529 4.034875 2.572729 3.479123 3.481581 39 H 10.487023 4.307068 4.508514 4.617230 3.520234 40 H 13.918203 4.511741 6.141408 4.678047 6.461738 41 H 12.964794 5.797364 6.571425 6.157468 5.546199 42 H 11.838467 4.756466 3.632029 2.540594 6.742339 43 H 6.622776 5.156422 4.671951 5.293531 5.938725 44 H 11.138716 6.907503 4.774815 5.187907 7.120415 45 H 4.583628 6.828175 6.012285 7.076463 6.644608 46 H 4.597345 5.589891 4.283284 5.827611 3.960885 47 H 2.675813 8.947563 7.746831 9.088858 8.163811 48 H 2.675813 8.060014 6.517656 8.175743 6.188291 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980111 4.815736 0.000000 39 H 3.152683 4.691575 2.393514 0.000000 40 H 4.970424 6.179294 6.022928 4.948349 0.000000 41 H 4.520312 6.286936 4.733636 2.493934 4.298068 42 H 6.245965 7.042942 4.522043 5.253994 4.318958 43 H 6.830342 5.623607 6.644765 8.319438 9.355954 44 H 7.183444 8.308050 3.708323 4.557421 6.825434 45 H 7.949663 6.655059 7.500197 9.294542 11.201778 46 H 5.631721 5.100383 4.219267 5.944359 9.440599 47 H 9.706781 8.492833 8.836206 10.724677 13.291489 48 H 7.932277 7.349123 6.309608 8.009353 11.864002 41 42 43 44 45 41 H 0.000000 42 H 6.041831 0.000000 43 H 10.463841 7.606690 0.000000 44 H 5.539519 4.166574 9.360751 0.000000 45 H 11.637234 9.364835 2.295284 10.335060 0.000000 46 H 8.426148 7.827889 4.765958 7.323165 4.294926 47 H 13.175613 11.237214 4.714655 11.497397 2.454828 48 H 10.460108 10.014779 6.315943 8.904579 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478157 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627176 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9243228246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8822061126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3058 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3447 3026. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000003490 -0.000002361 2 9 0.000000382 -0.000002247 -0.000000435 3 9 -0.000000369 0.000002007 0.000000451 4 8 -0.000000314 0.000001669 0.000000561 5 7 0.000000237 -0.000000922 0.000003390 6 7 0.000000038 -0.000000348 -0.000001651 7 7 0.000000027 0.000000531 0.000003991 8 7 0.000000313 -0.000000771 0.000005651 9 7 -0.000000161 0.000002002 -0.000000637 10 6 0.000000012 0.000000127 0.000000193 11 6 0.000000042 -0.000000357 -0.000001742 12 6 0.000000254 -0.000001353 0.000001495 13 6 -0.000000127 0.000000675 0.000000231 14 6 -0.000000269 0.000001140 -0.000003073 15 6 0.000000111 -0.000001291 -0.000001799 16 6 0.000000116 -0.000000576 0.000000015 17 6 -0.000000417 0.000002384 0.000000575 18 6 0.000000264 -0.000001515 -0.000001726 19 6 0.000000011 -0.000000135 0.000000014 20 6 -0.000000481 0.000002863 0.000000662 21 6 0.000000340 -0.000001557 0.000004139 22 6 0.000000531 -0.000003282 -0.000002177 23 6 -0.000000229 0.000001586 0.000000408 24 6 0.000000053 -0.000000829 -0.000001575 25 6 -0.000000094 0.000000641 0.000005715 26 6 0.000000315 -0.000001801 -0.000002032 27 6 -0.000000146 0.000000946 -0.000000860 28 6 0.000000210 -0.000001030 -0.000002022 29 6 -0.000000081 0.000001648 -0.000000419 30 6 0.000000102 0.000000692 -0.000001135 31 6 -0.000000849 0.000001143 -0.000000503 32 1 0.000000195 -0.000001373 -0.000002178 33 1 0.000000293 -0.000001473 0.000001613 34 1 0.000000470 -0.000002551 0.000001086 35 1 -0.000000436 0.000002176 -0.000002718 36 1 -0.000000381 0.000001751 -0.000003051 37 1 -0.000000222 0.000000700 -0.000004434 38 1 -0.000000250 0.000001813 0.000001915 39 1 -0.000000552 0.000003368 0.000000794 40 1 0.000000202 -0.000001153 -0.000000183 41 1 -0.000000719 0.000004205 0.000000943 42 1 0.000000590 -0.000002846 0.000003763 43 1 0.000000712 -0.000004384 -0.000002311 44 1 -0.000000131 0.000001600 0.000006583 45 1 0.000000483 -0.000003141 -0.000002626 46 1 -0.000000314 0.000001706 -0.000000432 47 1 0.000000228 -0.000001908 -0.000002171 48 1 -0.000000550 0.000002961 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006583 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000097 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -6.82D-12 DEPred=-3.95D-11 R= 1.73D-01 Trust test= 1.73D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.44859857D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43208 0.56792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 -0.00000 -0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 -0.00000 0.00000 -0.00000 2.53432 R5 2.65834 0.00000 -0.00000 0.00000 -0.00000 2.65834 R6 1.83770 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45179 0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 -0.00000 0.00000 -0.00000 -0.00000 2.56127 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 -0.00000 0.00000 2.62808 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71210 -0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 0.00000 -0.00000 0.00000 0.00000 1.56200 A2 1.87493 0.00000 -0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 -0.00000 0.00000 0.00000 2.26770 A6 1.95223 -0.00000 -0.00000 0.00000 -0.00000 1.95223 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 0.00000 -0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 0.00000 0.00000 1.96072 A17 1.85603 0.00000 -0.00000 0.00000 0.00000 1.85603 A18 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 -0.00000 0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11332 -0.00000 -0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 -0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 -0.00000 0.00000 0.00000 2.09041 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 -0.00000 0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12500 0.00000 -0.00000 0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92095 -0.00000 -0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 -0.00000 0.00000 2.08397 A62 2.13097 0.00000 -0.00000 0.00000 -0.00000 2.13097 A63 2.12091 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 0.00000 -0.00000 0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 -0.00000 0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84319 -0.00000 -0.00000 0.00000 -0.00000 -2.84319 D6 -0.75744 0.00000 -0.00000 0.00000 -0.00000 -0.75744 D7 1.35575 0.00000 -0.00000 0.00000 -0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02794 0.00000 0.00000 -0.00000 -0.00000 -1.02794 D11 1.05842 0.00000 0.00000 -0.00000 -0.00000 1.05842 D12 3.12154 0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97339 0.00000 0.00000 -0.00000 -0.00000 1.97338 D14 -2.22344 0.00000 0.00000 -0.00000 -0.00000 -2.22344 D15 -0.16032 0.00000 0.00000 -0.00000 -0.00000 -0.16032 D16 -0.01599 -0.00000 -0.00000 0.00000 -0.00000 -0.01599 D17 3.13213 0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 0.00000 -0.00000 0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 -0.00000 0.00000 -0.00000 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 -0.00000 0.00000 -3.13797 D22 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12640 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 -0.00000 0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00000 0.00000 -0.92118 D31 1.25051 0.00000 0.00000 0.00000 0.00000 1.25051 D32 -2.98702 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99199 D34 -0.82030 0.00000 0.00000 0.00000 0.00000 -0.82030 D35 1.22536 0.00000 0.00000 -0.00000 0.00000 1.22536 D36 1.17485 0.00000 0.00000 -0.00000 0.00000 1.17485 D37 -2.93665 -0.00000 0.00000 -0.00000 0.00000 -2.93664 D38 -0.89099 0.00000 0.00000 -0.00000 0.00000 -0.89099 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 0.00000 0.00000 -0.00000 -0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 -0.00000 0.00000 -0.00000 0.00000 -2.99824 D43 1.20080 0.00000 0.00000 -0.00000 -0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 0.00000 -0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 0.00000 0.00000 -0.00000 0.00000 -3.07155 D49 0.06359 0.00000 0.00000 -0.00000 0.00000 0.06359 D50 1.14877 0.00000 0.00000 -0.00000 0.00000 1.14877 D51 -1.99928 0.00000 0.00000 -0.00000 0.00000 -1.99927 D52 -0.96993 -0.00000 0.00000 -0.00000 0.00000 -0.96993 D53 2.16521 -0.00000 0.00000 -0.00000 0.00000 2.16522 D54 1.11856 0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 -0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 -0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 -0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 -0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 -0.00000 0.00000 -1.03102 D63 1.93001 0.00000 0.00000 0.00000 0.00001 1.93002 D64 -1.22226 0.00000 0.00000 0.00000 0.00001 -1.22225 D65 -2.17094 0.00000 0.00000 0.00000 0.00001 -2.17093 D66 0.95998 0.00000 0.00000 0.00000 0.00001 0.95998 D67 -0.10474 0.00000 0.00000 0.00000 0.00001 -0.10473 D68 3.02618 0.00000 0.00000 0.00000 0.00001 3.02619 D69 -0.00454 0.00000 0.00000 -0.00000 0.00000 -0.00454 D70 3.13087 0.00000 0.00000 -0.00000 0.00000 3.13087 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 0.00000 -0.00000 -3.13278 D74 0.01624 -0.00000 -0.00000 0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12333 0.00000 0.00000 -0.00000 0.00000 -3.12333 D87 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D88 0.00410 0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92623 0.00000 0.00002 0.00000 0.00002 -2.92621 D90 0.21699 0.00000 0.00002 0.00000 0.00002 0.21701 D91 0.23004 0.00000 0.00002 -0.00000 0.00002 0.23005 D92 -2.90993 0.00000 0.00002 0.00000 0.00002 -2.90991 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11918 0.00000 0.00000 -0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.560834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701287 2.596199 2 9 0 -3.549676 -0.999910 1.766510 3 9 0 -6.991863 -0.956900 -1.398981 4 8 0 -0.814835 0.236491 -1.265635 5 7 0 -2.119221 2.019142 0.700651 6 7 0 1.555781 -1.052669 0.249859 7 7 0 -1.848955 2.725754 -0.421634 8 7 0 -3.658786 3.572170 0.623434 9 7 0 8.633190 0.990291 -1.670464 10 6 0 -1.514158 -0.222363 -0.134572 11 6 0 -0.878713 -1.580836 0.288853 12 6 0 -1.367219 0.817535 1.004030 13 6 0 -2.998766 -0.433034 -0.467690 14 6 0 -0.818970 -2.561874 -0.886498 15 6 0 0.489511 -1.408372 0.897830 16 6 0 -3.943040 -0.806144 0.487335 17 6 0 -3.470924 -0.247467 -1.767010 18 6 0 2.659042 -0.984258 1.074823 19 6 0 -5.286133 -0.988468 0.208154 20 6 0 -4.810082 -0.419779 -2.100269 21 6 0 -3.203813 2.529790 1.300479 22 6 0 2.417614 -1.300366 2.383223 23 6 0 -5.695396 -0.787376 -1.100650 24 6 0 3.954094 -0.573980 0.498423 25 6 0 -2.799286 3.644584 -0.422045 26 6 0 5.152292 -0.726698 1.207289 27 6 0 3.990523 -0.016892 -0.785756 28 6 0 6.357728 -0.324007 0.655536 29 6 0 5.190559 0.387302 -1.349082 30 6 0 6.379781 0.236114 -0.627241 31 6 0 7.625983 0.652921 -1.204305 32 1 0 -1.530191 -1.997605 1.061727 33 1 0 -0.313073 1.081631 1.107556 34 1 0 -1.735263 0.429410 1.952615 35 1 0 -0.160363 -2.178917 -1.666795 36 1 0 -1.815132 -2.714680 -1.308405 37 1 0 -0.436408 -3.527079 -0.546608 38 1 0 -1.012760 1.183286 -1.366114 39 1 0 -2.758131 0.033386 -2.532441 40 1 0 -5.983028 -1.274964 0.985287 41 1 0 -5.163987 -0.273293 -3.113398 42 1 0 -3.613163 2.120698 2.212717 43 1 0 3.102535 -1.307190 3.218082 44 1 0 -2.866906 4.390534 -1.200680 45 1 0 5.152807 -1.174422 2.194793 46 1 0 3.064233 0.097356 -1.336047 47 1 0 7.280740 -0.447045 1.210411 48 1 0 5.210210 0.820296 -2.342726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755386 4.676627 0.000000 4 O 4.599889 4.266373 6.292665 0.000000 5 N 5.073768 3.506698 6.083414 2.957287 0.000000 6 N 2.560114 5.326229 8.705749 3.094912 4.810912 7 N 5.960657 4.643382 6.400520 2.824566 1.353465 8 N 7.159276 4.714068 5.975955 4.773195 2.188177 9 N 9.348023 12.813895 15.748255 9.486690 11.058709 10 C 3.851071 2.891716 5.669526 1.406735 2.467396 11 C 2.834480 3.107247 6.372494 2.392319 3.829919 12 C 3.663088 2.940681 6.368650 2.407097 1.449622 13 C 5.014816 2.369915 4.133589 2.419614 2.855133 14 C 3.920853 4.115208 6.398687 2.823934 5.019502 15 C 1.745041 4.151684 7.839014 3.014543 4.311869 16 C 5.234254 1.352246 3.588348 3.734388 3.369578 17 C 6.251328 3.613604 3.610506 2.745979 3.613028 18 C 2.534341 6.247148 9.962953 4.363003 5.656166 19 C 6.542589 2.333214 2.343799 4.864677 4.395180 20 C 7.400047 4.108181 2.353821 4.133920 4.586308 21 C 5.942912 3.577092 5.813211 4.189436 1.340483 22 C 1.715558 6.006593 10.146985 5.111245 5.867969 23 C 7.497704 3.587464 1.341106 4.989529 4.889812 24 C 3.981608 7.622075 11.115788 5.148927 6.606839 25 C 7.097854 5.188851 6.301251 4.032962 2.089257 26 C 4.705625 8.724198 12.422808 6.530674 7.789173 27 C 4.968936 8.020909 11.039586 4.835902 6.609372 28 C 6.079611 9.992386 13.521582 7.446524 8.794944 29 C 6.287196 9.382056 12.256459 6.007868 7.765127 30 C 6.759432 10.288436 13.446922 7.222884 8.784959 31 C 8.190466 11.681308 14.707510 8.451307 10.023194 32 H 2.775268 2.360177 6.080133 3.304471 4.075732 33 H 3.334529 3.904182 7.419203 2.568669 2.075252 34 H 3.346111 2.317258 6.386462 3.352839 2.059632 35 H 4.387966 4.966396 6.945102 2.534455 5.202463 36 H 4.787563 3.924816 5.467773 3.116381 5.151489 37 H 3.827512 4.629205 7.092697 3.850281 5.928582 38 H 5.212943 4.584280 6.350681 0.972467 2.488861 39 H 6.458476 4.491684 4.493316 2.328615 3.847638 40 H 6.948998 2.570441 2.608380 5.836211 5.085387 41 H 8.352866 5.191096 2.597629 4.752813 5.391923 42 H 5.822997 3.152987 5.825083 4.845596 2.128032 43 H 2.452443 6.815673 11.105713 6.150810 6.683463 44 H 8.043901 6.190903 6.756452 4.633712 3.130111 45 H 4.439285 8.714763 12.667105 7.041164 8.081689 46 H 4.898200 7.387397 10.111403 3.882201 5.891484 47 H 6.780242 10.858767 14.518129 8.493313 9.731454 48 H 7.108245 9.845536 12.366878 6.148344 8.026203 6 7 8 9 10 6 N 0.000000 7 N 5.130265 0.000000 8 N 6.980001 2.254789 0.000000 9 N 7.612558 10.697980 12.767957 0.000000 10 C 3.203393 2.980921 4.424080 10.334320 0.000000 11 C 2.491434 4.471340 5.864658 10.046189 1.558374 12 C 3.551108 2.430203 3.603352 10.353305 1.548998 13 C 4.652175 3.361864 4.203312 11.780277 1.536037 14 C 3.034542 5.407031 6.926106 10.127971 2.553819 15 C 1.297429 4.929544 6.487639 8.869567 2.546991 16 C 5.509465 4.205439 4.389641 12.885838 2.574303 17 C 5.475753 3.644293 4.509894 12.167618 2.548415 18 C 1.379286 6.027074 7.802547 6.864830 4.411204 19 C 6.842343 5.099635 4.860055 14.184225 3.864217 20 C 6.815267 4.634702 4.967866 13.523852 3.842662 21 C 6.049095 2.199935 1.323611 12.300861 3.533928 22 C 2.314164 6.502345 7.985055 7.766136 4.791682 23 C 7.380639 5.253404 5.111349 14.449677 4.328429 24 C 2.458217 6.738704 8.669609 5.389337 5.515986 25 C 6.440671 1.321883 1.355364 11.802767 4.085030 26 C 3.736017 7.974352 9.821215 4.831787 6.818835 27 C 2.841354 6.461749 8.566161 4.832338 5.546870 28 C 4.873830 8.821054 10.747641 3.509328 7.912092 29 C 4.223948 7.475512 9.609637 3.509784 6.841050 30 C 5.069639 8.599574 10.652055 2.595178 7.922575 31 C 6.470779 9.730553 11.798672 1.159995 9.244060 32 H 3.327951 4.961058 5.978747 10.940142 2.140765 33 H 2.963696 2.720385 4.198923 9.368103 2.164691 34 H 3.990853 3.305023 3.917091 10.997549 2.197735 35 H 2.808407 5.334564 7.110494 9.347217 2.829943 36 H 4.068602 5.512334 6.830486 11.091678 2.771301 37 H 3.275040 6.411617 7.883657 10.194474 3.500352 38 H 3.769386 1.992605 4.082465 9.652680 1.934928 39 H 5.246956 3.539909 4.826357 11.463894 2.713421 40 H 7.577857 5.922477 5.387740 15.027249 4.725764 41 H 7.554748 5.218172 5.569303 13.929853 4.711396 42 H 6.375034 3.227743 2.152829 12.896901 3.924986 43 H 3.356721 7.350472 8.732458 7.730746 5.807839 44 H 7.161891 2.101102 2.150392 12.001439 4.923955 45 H 4.090989 8.430999 10.131312 5.633760 7.126064 46 H 2.472464 5.646596 7.817473 5.649996 4.744199 47 H 5.836488 9.802120 11.669270 3.492062 8.899983 48 H 4.856371 7.559973 9.748334 3.492509 7.154035 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526744 2.528207 0.000000 14 C 1.532141 3.910892 3.075528 0.000000 15 C 1.507526 2.900584 3.870919 2.495299 0.000000 16 C 3.166961 3.088391 1.393893 3.837945 4.492070 17 C 3.567072 3.638471 1.394848 3.628311 4.912649 18 C 3.672787 4.411604 5.890160 4.293275 2.217670 19 C 4.447782 4.387819 2.448943 4.861010 5.831813 20 C 4.744641 4.798012 2.438514 4.689433 6.168598 21 C 4.829774 2.528394 3.456413 6.032859 5.414045 22 C 3.915460 4.551115 6.182002 4.770530 2.436317 23 C 5.075503 5.073317 2.792492 5.193673 6.529368 24 C 4.941023 5.523434 7.021076 5.352744 3.585954 25 C 5.612395 3.475155 4.082749 6.531269 6.171759 26 C 6.160041 6.702984 8.326557 6.588458 4.722496 27 C 5.225913 5.710078 7.008887 5.442269 4.126470 28 C 7.353922 7.816609 9.424305 7.674041 5.972481 29 C 6.587296 6.980451 8.277370 6.710146 5.511162 30 C 7.538320 7.938205 9.403742 7.727739 6.302813 31 C 8.919028 9.261832 10.705475 9.041744 7.719918 32 H 1.093368 2.820444 2.635093 2.149376 2.110274 33 H 2.842350 1.091645 3.462450 4.184173 2.624545 34 H 2.746428 1.088995 2.863237 4.224681 3.072398 35 H 2.167554 4.191484 3.541539 1.090542 2.755609 36 H 2.171109 4.245530 2.704385 1.092563 3.447506 37 H 2.163675 4.706013 4.018087 1.092474 2.726289 38 H 3.224478 2.424252 2.713647 3.780715 3.754857 39 H 3.754681 3.880226 2.130411 3.633848 4.938887 40 H 5.160679 5.067998 3.424296 5.641562 6.474505 41 H 5.625705 5.706012 3.422494 5.392204 7.024272 42 H 4.987967 2.864161 3.752814 6.272091 5.569129 43 H 4.950313 5.421733 7.181570 5.813777 3.495955 44 H 6.467525 4.458265 4.880724 7.254566 7.021153 45 H 6.338534 6.920733 8.607359 6.861596 4.845944 46 H 4.582952 5.062843 6.147789 4.727881 3.726474 47 H 8.289236 8.742365 10.415588 8.629880 6.866050 48 H 7.054476 7.379929 8.513160 7.064749 6.144360 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630562 6.796717 0.000000 19 C 1.383866 2.783045 7.992305 0.000000 20 C 2.756217 1.390718 8.135579 2.424634 0.000000 21 C 3.512280 4.146564 6.839044 4.231710 4.779659 22 C 6.655567 7.280653 1.367524 8.010988 8.550832 23 C 2.364911 2.384075 8.635281 1.385967 1.384972 24 C 7.900553 7.769793 1.475711 9.254072 9.142634 25 C 4.684455 4.172300 7.311643 5.295916 4.835161 26 C 9.124128 9.134330 2.510016 10.489400 10.501573 27 C 8.073728 7.529224 2.484027 9.380200 8.907351 28 C 10.313417 10.123092 3.780478 11.671383 11.503200 29 C 9.392517 8.694762 3.763651 10.680768 10.061237 30 C 10.434999 9.928207 4.269687 11.759721 11.305442 31 C 11.782734 11.147587 5.704848 13.092439 12.514358 32 H 2.751608 3.851127 4.310072 3.981714 4.821352 33 H 4.138240 4.472321 3.619729 5.461278 5.724287 34 H 2.923682 4.160083 4.698818 4.202642 5.157664 35 H 4.564365 3.834104 4.110076 5.586244 4.990226 36 H 3.375675 3.006510 5.356525 4.162644 3.855300 37 H 4.557301 4.631794 4.321665 5.525762 5.585534 38 H 3.997455 2.872341 4.913100 5.045449 4.186699 39 H 3.350802 1.082976 6.587391 3.865986 2.145375 40 H 2.151581 3.865431 8.647422 1.082440 3.409956 41 H 3.839261 2.163305 8.902047 3.399868 1.083115 42 H 3.413526 4.633213 7.090565 4.060051 5.146697 43 H 7.572856 8.317723 2.212359 8.918016 9.575064 44 H 5.568924 4.711329 8.037562 6.063921 5.265387 45 H 9.262045 9.535401 2.740321 10.627925 10.875486 46 H 7.296773 6.558422 2.673268 8.561085 7.928196 47 H 11.252778 11.158097 4.654790 12.618397 12.535921 48 H 9.717847 8.765481 4.630822 10.952253 10.099645 21 22 23 24 25 21 C 0.000000 22 C 6.887879 0.000000 23 C 4.793433 8.844291 0.000000 24 C 7.842978 2.537888 9.783416 0.000000 25 C 2.091290 7.716094 5.337624 8.015714 0.000000 26 C 8.968717 3.031564 11.090654 1.400533 9.219025 27 C 7.911790 3.763479 9.721616 1.400282 7.722706 28 C 9.999159 4.411653 12.189205 2.421700 10.038018 29 C 9.059576 4.946468 10.951969 2.422021 8.677955 30 C 10.041032 5.207920 12.127718 2.794160 9.793622 31 C 11.273023 6.619124 13.399416 4.229343 10.874199 32 H 4.832734 4.221097 4.846593 5.693979 5.970467 33 H 3.238945 3.841600 6.110546 4.617445 3.884541 34 H 2.644525 4.519285 5.146421 5.957369 4.136241 35 H 6.343440 4.880621 5.735286 4.918612 6.513561 36 H 6.019898 5.791765 4.337524 6.413360 6.495723 37 H 6.910566 4.656995 5.955660 5.393459 7.551917 38 H 3.704660 5.656282 5.087343 5.588750 3.184482 39 H 4.595862 7.261611 3.369155 7.389790 4.182848 40 H 4.722238 8.516200 2.161390 9.973706 6.026503 41 H 5.584073 9.420637 2.144255 9.811986 5.308950 42 H 1.080325 6.935634 4.875551 8.213615 3.150650 43 H 7.626903 1.079885 9.814543 2.942668 8.520685 44 H 3.135550 8.553178 5.900942 8.605776 1.080411 45 H 9.184448 2.744567 11.344306 2.162201 9.659525 46 H 7.221939 4.025508 8.807341 2.146585 6.913687 47 H 10.899335 5.074804 13.184724 3.404352 11.000602 48 H 9.326902 5.884759 11.093224 3.404991 8.707333 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788816 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453950 2.454140 1.435184 32 H 6.803821 6.149365 8.073735 7.527833 8.391053 33 H 5.757622 4.828282 6.832256 6.066888 6.965537 34 H 7.023568 6.362584 8.230830 7.672678 8.517450 35 H 6.212375 4.762398 7.163758 5.942962 7.048867 36 H 7.669797 6.423149 8.738880 7.661831 8.736576 37 H 6.492447 5.654761 7.606912 6.901385 7.786434 38 H 6.948260 5.177845 7.789936 6.254203 7.489508 39 H 8.782830 6.971209 9.663841 8.044083 9.336611 40 H 11.151020 10.207402 12.381734 11.535227 12.558768 41 H 11.193727 9.449270 12.122597 10.524535 11.819435 42 H 9.271017 8.448441 10.383644 9.653838 10.558217 43 H 2.929465 4.299315 4.257884 5.300012 5.282862 44 H 9.812845 8.162223 10.524558 8.998368 10.153288 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797741 0.000000 33 H 8.279921 3.311370 0.000000 34 H 9.881752 2.593480 1.778241 0.000000 35 H 8.298216 3.058453 4.283867 4.731153 0.000000 36 H 10.024282 2.492571 4.743945 4.530555 1.775879 37 H 9.105335 2.474347 4.898130 4.856639 1.774418 38 H 8.656521 4.034875 2.572730 3.479124 3.481580 39 H 10.487020 4.307065 4.508515 4.617231 3.520231 40 H 13.918198 4.511742 6.141407 4.678047 6.461741 41 H 12.964793 5.797361 6.571426 6.157469 5.546199 42 H 11.838446 4.756466 3.632029 2.540594 6.742339 43 H 6.622773 5.156422 4.671955 5.293532 5.938723 44 H 11.138693 6.907504 4.774815 5.187907 7.120416 45 H 4.583628 6.828172 6.012296 7.076471 6.644595 46 H 4.597345 5.589894 4.283244 5.827582 3.960913 47 H 2.675812 8.947561 7.746833 9.088858 8.163805 48 H 2.675813 8.060017 6.517622 8.175716 6.188313 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980109 4.815736 0.000000 39 H 3.152678 4.691571 2.393514 0.000000 40 H 4.970429 6.179297 6.022927 4.948349 0.000000 41 H 4.520309 6.286933 4.733636 2.493934 4.298068 42 H 6.245966 7.042942 4.522043 5.253997 4.318954 43 H 6.830341 5.623604 6.644771 8.319439 9.355954 44 H 7.183446 8.308052 3.708324 4.557429 6.825433 45 H 7.949652 6.655044 7.500204 9.294541 11.201779 46 H 5.631741 5.100415 4.219244 5.944356 9.440592 47 H 9.706775 8.492827 8.836210 10.724676 13.291489 48 H 7.932295 7.349150 6.309587 8.009350 11.863995 41 42 43 44 45 41 H 0.000000 42 H 6.041834 0.000000 43 H 10.463841 7.606693 0.000000 44 H 5.539527 4.166573 9.360756 0.000000 45 H 11.637232 9.364847 2.295292 10.335075 0.000000 46 H 8.426147 7.827851 4.765953 7.323121 4.294926 47 H 13.175612 11.237216 4.714657 11.497401 2.454828 48 H 10.460107 10.014740 6.315938 8.904531 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478158 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627177 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9245522658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8824355495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3447 3026. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000003546 -0.000002332 2 9 0.000000399 -0.000002289 -0.000000415 3 9 -0.000000402 0.000002004 0.000000435 4 8 -0.000000279 0.000001739 0.000000569 5 7 0.000000120 -0.000000804 0.000003260 6 7 -0.000000039 -0.000000406 -0.000001596 7 7 0.000000207 0.000000568 0.000004100 8 7 0.000000235 -0.000000749 0.000005717 9 7 -0.000000329 0.000001931 -0.000000570 10 6 -0.000000056 0.000000119 0.000000232 11 6 0.000000027 -0.000000336 -0.000001725 12 6 0.000000235 -0.000001311 0.000001471 13 6 -0.000000136 0.000000664 0.000000249 14 6 -0.000000274 0.000001143 -0.000003067 15 6 0.000000267 -0.000001187 -0.000001885 16 6 0.000000142 -0.000000561 -0.000000077 17 6 -0.000000398 0.000002398 0.000000610 18 6 0.000000193 -0.000001517 -0.000001853 19 6 -0.000000010 -0.000000172 0.000000017 20 6 -0.000000492 0.000002892 0.000000645 21 6 0.000000397 -0.000001741 0.000004215 22 6 0.000000530 -0.000003250 -0.000002096 23 6 -0.000000188 0.000001590 0.000000445 24 6 0.000000106 -0.000000810 -0.000001555 25 6 -0.000000053 0.000000530 0.000005611 26 6 0.000000301 -0.000001732 -0.000001974 27 6 -0.000000197 0.000000843 -0.000000866 28 6 0.000000145 -0.000001069 -0.000001725 29 6 -0.000000271 0.000001587 -0.000000586 30 6 -0.000000116 0.000000612 -0.000001046 31 6 -0.000000251 0.000001358 -0.000000777 32 1 0.000000186 -0.000001377 -0.000002187 33 1 0.000000249 -0.000001469 0.000001602 34 1 0.000000487 -0.000002563 0.000001090 35 1 -0.000000441 0.000002172 -0.000002714 36 1 -0.000000377 0.000001751 -0.000003050 37 1 -0.000000224 0.000000701 -0.000004433 38 1 -0.000000212 0.000001804 0.000001931 39 1 -0.000000601 0.000003378 0.000000794 40 1 0.000000207 -0.000001173 -0.000000188 41 1 -0.000000724 0.000004232 0.000000945 42 1 0.000000560 -0.000002847 0.000003751 43 1 0.000000709 -0.000004385 -0.000002308 44 1 -0.000000121 0.000001631 0.000006560 45 1 0.000000476 -0.000003037 -0.000002623 46 1 -0.000000290 0.000001622 -0.000000457 47 1 0.000000263 -0.000001818 -0.000002135 48 1 -0.000000514 0.000002883 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000045 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -1.32D-11 DEPred=-3.56D-11 R= 3.70D-01 Trust test= 3.70D-01 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-6.02362173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64727 0.35273 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 -0.00000 0.00000 -0.00000 -0.00000 3.29765 R2 3.24193 0.00000 -0.00000 0.00000 -0.00000 3.24193 R3 2.55537 -0.00000 -0.00000 -0.00000 -0.00000 2.55537 R4 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65834 0.00000 0.00000 0.00000 0.00000 2.65834 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 -0.00000 -0.00000 2.45179 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56127 0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62808 0.00000 -0.00000 0.00000 -0.00000 2.62808 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 -0.00000 -0.00000 2.71210 A1 1.56200 -0.00000 -0.00000 0.00000 -0.00000 1.56200 A2 1.87493 0.00000 -0.00000 0.00000 0.00000 1.87493 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26770 -0.00000 -0.00000 0.00000 -0.00000 2.26770 A6 1.95223 0.00000 0.00000 -0.00000 0.00000 1.95223 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79124 -0.00000 0.00000 0.00000 0.00000 1.79124 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96072 -0.00000 -0.00000 0.00000 0.00000 1.96072 A17 1.85603 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90046 0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 -0.00000 -0.00000 0.00000 0.00000 1.90707 A27 2.14466 -0.00000 -0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 -0.00000 0.00000 -0.00000 0.00000 1.92580 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11332 0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 -0.00000 0.00000 -0.00000 0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09041 -0.00000 -0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07388 -0.00000 -0.00000 -0.00000 -0.00000 2.07388 A47 2.20545 0.00000 0.00000 0.00000 0.00000 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12500 0.00000 0.00000 0.00000 0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 0.00000 2.06628 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92095 -0.00000 0.00000 -0.00000 0.00000 1.92095 A58 2.11086 -0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08397 -0.00000 -0.00000 -0.00000 -0.00000 2.08397 A62 2.13097 0.00000 0.00000 0.00000 0.00000 2.13097 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15689 -0.00000 -0.00000 0.00000 0.00000 2.15689 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 0.00000 -0.00000 2.07407 A72 2.10751 0.00000 0.00000 -0.00000 0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09563 0.00000 -0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08826 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09505 0.00000 -0.00000 0.00000 0.00000 2.09505 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09341 -0.00000 0.00000 -0.00000 -0.00000 2.09341 A84 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84319 0.00000 0.00000 0.00000 0.00000 -2.84319 D6 -0.75744 0.00000 0.00000 0.00000 0.00000 -0.75744 D7 1.35575 0.00000 0.00000 0.00000 0.00000 1.35575 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00000 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00982 D10 -1.02794 -0.00000 0.00000 -0.00000 -0.00000 -1.02794 D11 1.05842 -0.00000 0.00000 -0.00000 -0.00000 1.05842 D12 3.12154 -0.00000 0.00000 -0.00000 -0.00000 3.12154 D13 1.97338 -0.00000 0.00000 -0.00000 -0.00000 1.97338 D14 -2.22344 -0.00000 0.00000 -0.00000 -0.00000 -2.22345 D15 -0.16032 -0.00000 0.00000 -0.00000 -0.00000 -0.16032 D16 -0.01599 0.00000 0.00000 0.00000 0.00000 -0.01599 D17 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11911 0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13797 -0.00000 -0.00000 0.00000 0.00000 -3.13797 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12640 0.00000 -0.00000 0.00000 -0.00000 -3.12640 D24 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D25 3.13552 -0.00000 0.00000 -0.00000 0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92118 -0.00000 -0.00000 -0.00000 -0.00000 -0.92118 D31 1.25051 -0.00000 -0.00000 -0.00000 -0.00000 1.25051 D32 -2.98702 -0.00000 -0.00000 -0.00000 -0.00000 -2.98702 D33 -2.99199 -0.00000 -0.00000 -0.00000 -0.00000 -2.99199 D34 -0.82030 -0.00000 -0.00000 -0.00000 -0.00000 -0.82030 D35 1.22536 -0.00000 -0.00000 -0.00000 -0.00000 1.22536 D36 1.17485 -0.00000 -0.00000 -0.00000 -0.00000 1.17485 D37 -2.93664 0.00000 -0.00000 -0.00000 -0.00000 -2.93665 D38 -0.89099 -0.00000 -0.00000 -0.00000 -0.00000 -0.89099 D39 1.23015 -0.00000 0.00000 -0.00000 -0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 -0.00000 0.00000 -0.00000 -0.00000 -2.96120 D42 -2.99824 0.00000 -0.00000 -0.00000 -0.00000 -2.99824 D43 1.20080 0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 -0.00000 -0.00000 -0.90640 D45 -0.88803 -0.00000 -0.00000 -0.00000 -0.00000 -0.88803 D46 -2.97218 -0.00000 0.00000 -0.00000 -0.00000 -2.97218 D47 1.20381 -0.00000 0.00000 -0.00000 -0.00000 1.20381 D48 -3.07155 -0.00000 -0.00000 -0.00000 -0.00000 -3.07155 D49 0.06359 -0.00000 -0.00000 -0.00000 -0.00000 0.06359 D50 1.14877 -0.00000 -0.00000 -0.00000 -0.00000 1.14877 D51 -1.99927 -0.00000 -0.00000 -0.00000 -0.00000 -1.99928 D52 -0.96993 -0.00000 -0.00000 -0.00000 -0.00000 -0.96993 D53 2.16522 -0.00000 -0.00000 -0.00000 -0.00000 2.16521 D54 1.11856 -0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07254 0.00000 -0.00000 -0.00000 -0.00000 -1.07254 D58 3.10827 0.00000 -0.00000 -0.00000 -0.00000 3.10827 D59 1.02059 0.00000 -0.00000 -0.00000 -0.00000 1.02059 D60 -3.12415 -0.00000 -0.00000 -0.00000 -0.00000 -3.12415 D61 1.05666 -0.00000 -0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93002 -0.00000 -0.00000 0.00000 0.00000 1.93002 D64 -1.22225 -0.00000 -0.00000 0.00000 -0.00000 -1.22225 D65 -2.17093 -0.00000 -0.00000 0.00000 0.00000 -2.17093 D66 0.95998 -0.00000 -0.00000 0.00000 0.00000 0.95998 D67 -0.10473 -0.00000 -0.00000 0.00000 0.00000 -0.10473 D68 3.02619 -0.00000 -0.00000 0.00000 -0.00000 3.02619 D69 -0.00454 -0.00000 -0.00000 0.00000 -0.00000 -0.00454 D70 3.13087 -0.00000 -0.00000 0.00000 0.00000 3.13087 D71 -3.13994 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 0.00000 -3.13278 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D86 -3.12333 -0.00000 -0.00000 0.00000 -0.00000 -3.12333 D87 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D88 0.00410 -0.00000 -0.00000 -0.00000 -0.00000 0.00410 D89 -2.92621 -0.00000 -0.00001 -0.00000 -0.00001 -2.92622 D90 0.21701 -0.00000 -0.00001 -0.00000 -0.00001 0.21700 D91 0.23005 -0.00000 -0.00001 -0.00000 -0.00001 0.23005 D92 -2.90991 -0.00000 -0.00001 -0.00000 -0.00001 -2.90992 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D100 3.13897 0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 0.00000 -0.00000 -0.00000 -0.00000 0.00042 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.362634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701289 2.596199 2 9 0 -3.549676 -0.999915 1.766509 3 9 0 -6.991863 -0.956900 -1.398983 4 8 0 -0.814835 0.236493 -1.265633 5 7 0 -2.119222 2.019142 0.700653 6 7 0 1.555782 -1.052668 0.249859 7 7 0 -1.848954 2.725756 -0.421630 8 7 0 -3.658788 3.572168 0.623434 9 7 0 8.633190 0.990288 -1.670467 10 6 0 -1.514158 -0.222362 -0.134571 11 6 0 -0.878713 -1.580835 0.288854 12 6 0 -1.367220 0.817535 1.004032 13 6 0 -2.998766 -0.433033 -0.467690 14 6 0 -0.818969 -2.561872 -0.886498 15 6 0 0.489512 -1.408371 0.897830 16 6 0 -3.943040 -0.806146 0.487334 17 6 0 -3.470924 -0.247464 -1.767010 18 6 0 2.659042 -0.984258 1.074823 19 6 0 -5.286133 -0.988470 0.208153 20 6 0 -4.810081 -0.419776 -2.100269 21 6 0 -3.203816 2.529788 1.300479 22 6 0 2.417615 -1.300367 2.383223 23 6 0 -5.695396 -0.787376 -1.100652 24 6 0 3.954094 -0.573980 0.498423 25 6 0 -2.799286 3.644583 -0.422043 26 6 0 5.152292 -0.726692 1.207291 27 6 0 3.990523 -0.016899 -0.785759 28 6 0 6.357728 -0.324001 0.655538 29 6 0 5.190560 0.387294 -1.349085 30 6 0 6.379781 0.236112 -0.627243 31 6 0 7.625983 0.652919 -1.204307 32 1 0 -1.530191 -1.997605 1.061727 33 1 0 -0.313074 1.081631 1.107559 34 1 0 -1.735265 0.429409 1.952616 35 1 0 -0.160363 -2.178915 -1.666795 36 1 0 -1.815132 -2.714678 -1.308405 37 1 0 -0.436408 -3.527078 -0.546609 38 1 0 -1.012758 1.183289 -1.366111 39 1 0 -2.758131 0.033391 -2.532441 40 1 0 -5.983028 -1.274968 0.985284 41 1 0 -5.163987 -0.273288 -3.113398 42 1 0 -3.613167 2.120695 2.212716 43 1 0 3.102536 -1.307193 3.218082 44 1 0 -2.866905 4.390534 -1.200678 45 1 0 5.152807 -1.174410 2.194797 46 1 0 3.064234 0.097344 -1.336052 47 1 0 7.280739 -0.447034 1.210414 48 1 0 5.210212 0.820283 -2.342732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755387 4.676627 0.000000 4 O 4.599889 4.266373 6.292666 0.000000 5 N 5.073769 3.506701 6.083414 2.957286 0.000000 6 N 2.560114 5.326228 8.705749 3.094911 4.810913 7 N 5.960658 4.643385 6.400522 2.824566 1.353465 8 N 7.159278 4.714071 5.975953 4.773193 2.188177 9 N 9.348023 12.813895 15.748254 9.486689 11.058712 10 C 3.851072 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107245 6.372494 2.392319 3.829918 12 C 3.663089 2.940681 6.368650 2.407097 1.449622 13 C 5.014816 2.369915 4.133590 2.419614 2.855133 14 C 3.920853 4.115205 6.398686 2.823935 5.019502 15 C 1.745041 4.151683 7.839014 3.014543 4.311869 16 C 5.234254 1.352246 3.588348 3.734388 3.369579 17 C 6.251329 3.613604 3.610506 2.745979 3.613026 18 C 2.534341 6.247148 9.962953 4.363002 5.656167 19 C 6.542589 2.333214 2.343799 4.864677 4.395181 20 C 7.400048 4.108181 2.353821 4.133921 4.586307 21 C 5.942914 3.577094 5.813208 4.189434 1.340483 22 C 1.715558 6.006593 10.146986 5.111244 5.867970 23 C 7.497705 3.587464 1.341106 4.989529 4.889812 24 C 3.981608 7.622075 11.115788 5.148926 6.606841 25 C 7.097855 5.188854 6.301251 4.032960 2.089257 26 C 4.705625 8.724197 12.422808 6.530672 7.789172 27 C 4.968937 8.020910 11.039586 4.835903 6.609377 28 C 6.079611 9.992385 13.521582 7.446523 8.794944 29 C 6.287197 9.382057 12.256459 6.007868 7.765131 30 C 6.759432 10.288436 13.446922 7.222883 8.784962 31 C 8.190467 11.681308 14.707510 8.451306 10.023196 32 H 2.775268 2.360174 6.080133 3.304471 4.075731 33 H 3.334530 3.904182 7.419203 2.568668 2.075251 34 H 3.346113 2.317259 6.386461 3.352839 2.059632 35 H 4.387965 4.966393 6.945101 2.534455 5.202463 36 H 4.787563 3.924812 5.467772 3.116382 5.151489 37 H 3.827511 4.629201 7.092696 3.850281 5.928581 38 H 5.212942 4.584281 6.350684 0.972467 2.488860 39 H 6.458477 4.491684 4.493316 2.328616 3.847636 40 H 6.948998 2.570441 2.608380 5.836211 5.085388 41 H 8.352867 5.191095 2.597629 4.752814 5.391921 42 H 5.823001 3.152989 5.825078 4.845595 2.128032 43 H 2.452443 6.815673 11.105713 6.150809 6.683465 44 H 8.043901 6.190906 6.756453 4.633710 3.130110 45 H 4.439285 8.714762 12.667106 7.041162 8.081686 46 H 4.898201 7.387399 10.111403 3.882202 5.891493 47 H 6.780242 10.858766 14.518129 8.493311 9.731451 48 H 7.108245 9.845537 12.366877 6.148344 8.026210 6 7 8 9 10 6 N 0.000000 7 N 5.130264 0.000000 8 N 6.980001 2.254789 0.000000 9 N 7.612557 10.697980 12.767960 0.000000 10 C 3.203393 2.980921 4.424078 10.334320 0.000000 11 C 2.491434 4.471340 5.864657 10.046189 1.558373 12 C 3.551109 2.430203 3.603352 10.353308 1.548997 13 C 4.652175 3.361865 4.203310 11.780277 1.536037 14 C 3.034542 5.407031 6.926104 10.127970 2.553819 15 C 1.297429 4.929544 6.487639 8.869567 2.546991 16 C 5.509465 4.205441 4.389642 12.885838 2.574302 17 C 5.475754 3.644293 4.509890 12.167618 2.548415 18 C 1.379286 6.027073 7.802548 6.864830 4.411204 19 C 6.842343 5.099637 4.860055 14.184225 3.864217 20 C 6.815267 4.634703 4.967862 13.523851 3.842662 21 C 6.049096 2.199935 1.323611 12.300865 3.533927 22 C 2.314164 6.502344 7.985057 7.766137 4.791682 23 C 7.380639 5.253406 5.111347 14.449676 4.328429 24 C 2.458217 6.738703 8.669611 5.389337 5.515986 25 C 6.440670 1.321883 1.355364 11.802768 4.085029 26 C 3.736017 7.974348 9.821213 4.831787 6.818834 27 C 2.841353 6.461752 8.566166 4.832338 5.546871 28 C 4.873830 8.821051 10.747640 3.509328 7.912092 29 C 4.223947 7.475516 9.609642 3.509784 6.841051 30 C 5.069638 8.599574 10.652058 2.595178 7.922575 31 C 6.470779 9.730553 11.798675 1.159995 9.244060 32 H 3.327951 4.961058 5.978746 10.940142 2.140764 33 H 2.963698 2.720384 4.198923 9.368106 2.164691 34 H 3.990854 3.305023 3.917091 10.997552 2.197736 35 H 2.808407 5.334564 7.110492 9.347215 2.829943 36 H 4.068602 5.512335 6.830484 11.091677 2.771301 37 H 3.275039 6.411617 7.883656 10.194472 3.500352 38 H 3.769384 1.992604 4.082464 9.652678 1.934928 39 H 5.246957 3.539908 4.826352 11.463893 2.713422 40 H 7.577857 5.922480 5.387741 15.027249 4.725764 41 H 7.554748 5.218172 5.569297 13.929851 4.711396 42 H 6.375035 3.227743 2.152829 12.896906 3.924985 43 H 3.356721 7.350471 8.732460 7.730748 5.807840 44 H 7.161890 2.101101 2.150392 12.001439 4.923954 45 H 4.090990 8.430993 10.131308 5.633760 7.126063 46 H 2.472463 5.646603 7.817481 5.649996 4.744201 47 H 5.836488 9.802115 11.669267 3.492062 8.899982 48 H 4.856370 7.559978 9.748342 3.492509 7.154036 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526743 2.528207 0.000000 14 C 1.532141 3.910892 3.075528 0.000000 15 C 1.507526 2.900584 3.870919 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837943 4.492070 17 C 3.567073 3.638470 1.394848 3.628312 4.912650 18 C 3.672787 4.411605 5.890161 4.293275 2.217670 19 C 4.447781 4.387819 2.448943 4.861008 5.831813 20 C 4.744641 4.798012 2.438514 4.689434 6.168598 21 C 4.829773 2.528393 3.456411 6.032857 5.414045 22 C 3.915460 4.551116 6.182003 4.770529 2.436317 23 C 5.075503 5.073316 2.792492 5.193672 6.529368 24 C 4.941023 5.523436 7.021076 5.352743 3.585954 25 C 5.612394 3.475155 4.082748 6.531268 6.171758 26 C 6.160042 6.702984 8.326557 6.588460 4.722497 27 C 5.225912 5.710083 7.008888 5.442266 4.126469 28 C 7.353922 7.816609 9.424304 7.674042 5.972481 29 C 6.587295 6.980455 8.277370 6.710143 5.511162 30 C 7.538320 7.938207 9.403742 7.727738 6.302813 31 C 8.919027 9.261834 10.705475 9.041743 7.719918 32 H 1.093368 2.820444 2.635093 2.149376 2.110274 33 H 2.842350 1.091645 3.462450 4.184174 2.624546 34 H 2.746428 1.088995 2.863237 4.224681 3.072399 35 H 2.167554 4.191484 3.541538 1.090542 2.755609 36 H 2.171109 4.245529 2.704385 1.092563 3.447505 37 H 2.163675 4.706013 4.018087 1.092474 2.726289 38 H 3.224478 2.424251 2.713648 3.780716 3.754856 39 H 3.754682 3.880226 2.130411 3.633850 4.938888 40 H 5.160678 5.067998 3.424296 5.641559 6.474504 41 H 5.625706 5.706011 3.422495 5.392205 7.024273 42 H 4.987967 2.864162 3.752811 6.272089 5.569130 43 H 4.950313 5.421734 7.181570 5.813777 3.495955 44 H 6.467524 4.458265 4.880723 7.254565 7.021152 45 H 6.338536 6.920731 8.607359 6.861599 4.845945 46 H 4.582951 5.062850 6.147790 4.727875 3.726473 47 H 8.289236 8.742364 10.415587 8.629882 6.866050 48 H 7.054475 7.379935 8.513160 7.064745 6.144359 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630562 6.796717 0.000000 19 C 1.383866 2.783045 7.992305 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512280 4.146560 6.839046 4.231709 4.779655 22 C 6.655567 7.280654 1.367525 8.010988 8.550832 23 C 2.364911 2.384075 8.635282 1.385967 1.384972 24 C 7.900553 7.769793 1.475711 9.254072 9.142634 25 C 4.684456 4.172297 7.311643 5.295917 4.835158 26 C 9.124128 9.134330 2.510016 10.489400 10.501573 27 C 8.073729 7.529224 2.484027 9.380200 8.907350 28 C 10.313417 10.123092 3.780478 11.671382 11.503200 29 C 9.392517 8.694762 3.763651 10.680768 10.061236 30 C 10.434999 9.928207 4.269687 11.759721 11.305442 31 C 11.782734 11.147586 5.704848 13.092438 12.514357 32 H 2.751607 3.851128 4.310072 3.981713 4.821353 33 H 4.138240 4.472321 3.619730 5.461278 5.724286 34 H 2.923682 4.160082 4.698820 4.202642 5.157663 35 H 4.564363 3.834105 4.110075 5.586243 4.990226 36 H 3.375673 3.006511 5.356525 4.162642 3.855301 37 H 4.557299 4.631795 4.321665 5.525760 5.585535 38 H 3.997457 2.872343 4.913098 5.045451 4.186702 39 H 3.350802 1.082976 6.587391 3.865986 2.145375 40 H 2.151581 3.865431 8.647422 1.082440 3.409956 41 H 3.839260 2.163305 8.902048 3.399868 1.083115 42 H 3.413525 4.633209 7.090568 4.060048 5.146691 43 H 7.572857 8.317724 2.212359 8.918016 9.575065 44 H 5.568926 4.711327 8.037561 6.063923 5.265385 45 H 9.262045 9.535401 2.740322 10.627925 10.875487 46 H 7.296774 6.558422 2.673268 8.561086 7.928195 47 H 11.252778 11.158097 4.654790 12.618397 12.535920 48 H 9.717847 8.765481 4.630822 10.952253 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887881 0.000000 23 C 4.793430 8.844291 0.000000 24 C 7.842980 2.537889 9.783416 0.000000 25 C 2.091291 7.716094 5.337623 8.015714 0.000000 26 C 8.968717 3.031564 11.090654 1.400533 9.219022 27 C 7.911796 3.763479 9.721616 1.400282 7.722710 28 C 9.999159 4.411653 12.189205 2.421700 10.038015 29 C 9.059582 4.946469 10.951968 2.422021 8.677959 30 C 10.041035 5.207920 12.127718 2.794160 9.793623 31 C 11.273027 6.619124 13.399415 4.229343 10.874200 32 H 4.832733 4.221097 4.846593 5.693979 5.970466 33 H 3.238945 3.841601 6.110545 4.617447 3.884540 34 H 2.644525 4.519287 5.146421 5.957371 4.136241 35 H 6.343438 4.880621 5.735285 4.918612 6.513560 36 H 6.019895 5.791765 4.337523 6.413360 6.495722 37 H 6.910564 4.656995 5.955660 5.393458 7.551916 38 H 3.704659 5.656280 5.087346 5.588747 3.184480 39 H 4.595857 7.261612 3.369155 7.389790 4.182843 40 H 4.722239 8.516200 2.161390 9.973706 6.026506 41 H 5.584068 9.420638 2.144255 9.811986 5.308947 42 H 1.080325 6.935638 4.875546 8.213618 3.150650 43 H 7.626906 1.079885 9.814544 2.942668 8.520686 44 H 3.135550 8.553178 5.900942 8.605776 1.080411 45 H 9.184445 2.744566 11.344306 2.162201 9.659520 46 H 7.221947 4.025509 8.807341 2.146585 6.913695 47 H 10.899333 5.074804 13.184723 3.404352 11.000598 48 H 9.326910 5.884760 11.093223 3.404991 8.707340 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453949 2.454140 1.435183 32 H 6.803821 6.149365 8.073735 7.527832 8.391053 33 H 5.757622 4.828289 6.832256 6.066893 6.965540 34 H 7.023569 6.362589 8.230830 7.672682 8.517453 35 H 6.212377 4.762394 7.163759 5.942958 7.048866 36 H 7.669799 6.423146 8.738881 7.661828 8.736575 37 H 6.492449 5.654756 7.606914 6.901380 7.786433 38 H 6.948256 5.177845 7.789932 6.254203 7.489506 39 H 8.782831 6.971210 9.663841 8.044083 9.336611 40 H 11.151020 10.207402 12.381733 11.535227 12.558768 41 H 11.193728 9.449270 12.122597 10.524534 11.819434 42 H 9.271018 8.448448 10.383646 9.653845 10.558221 43 H 2.929464 4.299316 4.257884 5.300014 5.282864 44 H 9.812841 8.162227 10.524554 8.998372 10.153287 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279924 3.311369 0.000000 34 H 9.881755 2.593479 1.778241 0.000000 35 H 8.298215 3.058453 4.283868 4.731153 0.000000 36 H 10.024281 2.492571 4.743946 4.530554 1.775879 37 H 9.105333 2.474347 4.898130 4.856639 1.774418 38 H 8.656519 4.034875 2.572728 3.479123 3.481581 39 H 10.487020 4.307067 4.508515 4.617231 3.520233 40 H 13.918198 4.511740 6.141407 4.678047 6.461739 41 H 12.964792 5.797362 6.571425 6.157468 5.546199 42 H 11.838451 4.756465 3.632030 2.540594 6.742337 43 H 6.622774 5.156422 4.671957 5.293534 5.938723 44 H 11.138693 6.907503 4.774814 5.187907 7.120415 45 H 4.583628 6.828174 6.012293 7.076469 6.644599 46 H 4.597345 5.589892 4.283254 5.827589 3.960906 47 H 2.675812 8.947562 7.746831 9.088858 8.163807 48 H 2.675813 8.060016 6.517629 8.175722 6.188308 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980111 4.815736 0.000000 39 H 3.152681 4.691574 2.393516 0.000000 40 H 4.970425 6.179294 6.022929 4.948349 0.000000 41 H 4.520311 6.286935 4.733639 2.493934 4.298068 42 H 6.245963 7.042940 4.522041 5.253992 4.318953 43 H 6.830341 5.623603 6.644769 8.319440 9.355955 44 H 7.183445 8.308050 3.708322 4.557425 6.825436 45 H 7.949656 6.655049 7.500200 9.294541 11.201779 46 H 5.631736 5.100407 4.219246 5.944356 9.440592 47 H 9.706777 8.492830 8.836205 10.724676 13.291488 48 H 7.932291 7.349144 6.309589 8.009349 11.863995 41 42 43 44 45 41 H 0.000000 42 H 6.041828 0.000000 43 H 10.463842 7.606697 0.000000 44 H 5.539524 4.166574 9.360756 0.000000 45 H 11.637233 9.364846 2.295289 10.335068 0.000000 46 H 8.426146 7.827860 4.765955 7.323129 4.294926 47 H 13.175612 11.237217 4.714656 11.497396 2.454828 48 H 10.460106 10.014749 6.315940 8.904538 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478158 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627177 0.0596609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9245568605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8824401426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-128413.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3060 377. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99609308 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000003451 -0.000002312 2 9 0.000000387 -0.000002258 -0.000000388 3 9 -0.000000396 0.000002015 0.000000445 4 8 -0.000000335 0.000001655 0.000000564 5 7 0.000000212 -0.000000829 0.000003306 6 7 -0.000000091 -0.000000424 -0.000001566 7 7 -0.000000035 0.000000410 0.000004154 8 7 0.000000152 -0.000000714 0.000005651 9 7 -0.000000364 0.000001937 -0.000000552 10 6 -0.000000034 0.000000125 0.000000264 11 6 0.000000025 -0.000000360 -0.000001727 12 6 0.000000226 -0.000001274 0.000001486 13 6 -0.000000129 0.000000648 0.000000186 14 6 -0.000000264 0.000001145 -0.000003077 15 6 0.000000322 -0.000001254 -0.000001945 16 6 0.000000136 -0.000000555 -0.000000117 17 6 -0.000000355 0.000002388 0.000000670 18 6 0.000000127 -0.000001491 -0.000001870 19 6 0.000000017 -0.000000146 0.000000039 20 6 -0.000000491 0.000002871 0.000000647 21 6 0.000000523 -0.000001727 0.000004151 22 6 0.000000554 -0.000003313 -0.000002072 23 6 -0.000000203 0.000001574 0.000000431 24 6 0.000000149 -0.000000815 -0.000001545 25 6 0.000000035 0.000000683 0.000005662 26 6 0.000000338 -0.000001779 -0.000001999 27 6 -0.000000189 0.000000918 -0.000000895 28 6 0.000000137 -0.000001102 -0.000001772 29 6 -0.000000267 0.000001621 -0.000000547 30 6 -0.000000144 0.000000614 -0.000001033 31 6 -0.000000216 0.000001350 -0.000000786 32 1 0.000000203 -0.000001377 -0.000002181 33 1 0.000000269 -0.000001497 0.000001619 34 1 0.000000487 -0.000002546 0.000001070 35 1 -0.000000442 0.000002168 -0.000002713 36 1 -0.000000373 0.000001748 -0.000003052 37 1 -0.000000223 0.000000700 -0.000004441 38 1 -0.000000255 0.000001819 0.000001898 39 1 -0.000000565 0.000003388 0.000000791 40 1 0.000000199 -0.000001160 -0.000000188 41 1 -0.000000723 0.000004223 0.000000936 42 1 0.000000572 -0.000002835 0.000003759 43 1 0.000000724 -0.000004380 -0.000002305 44 1 -0.000000143 0.000001640 0.000006561 45 1 0.000000473 -0.000003084 -0.000002628 46 1 -0.000000300 0.000001655 -0.000000439 47 1 0.000000267 -0.000001852 -0.000002151 48 1 -0.000000519 0.000002928 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000032 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -9.09D-13 DEPred=-6.36D-12 R= 1.43D-01 Trust test= 1.43D-01 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00322 0.00417 0.00516 0.00672 Eigenvalues --- 0.00893 0.00979 0.01201 0.01491 0.01521 Eigenvalues --- 0.01747 0.01884 0.01980 0.02092 0.02104 Eigenvalues --- 0.02148 0.02164 0.02181 0.02198 0.02207 Eigenvalues --- 0.02212 0.02215 0.02235 0.02251 0.02259 Eigenvalues --- 0.02275 0.02286 0.02305 0.02326 0.02483 Eigenvalues --- 0.02522 0.02702 0.03116 0.03524 0.03956 Eigenvalues --- 0.04985 0.05240 0.05397 0.05611 0.05639 Eigenvalues --- 0.05709 0.06002 0.06199 0.06523 0.07061 Eigenvalues --- 0.07754 0.08197 0.08554 0.09320 0.12353 Eigenvalues --- 0.14614 0.15314 0.15477 0.15936 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16105 0.16171 0.16471 0.17118 Eigenvalues --- 0.17652 0.19368 0.21183 0.21974 0.22245 Eigenvalues --- 0.22878 0.23108 0.23329 0.23964 0.24171 Eigenvalues --- 0.24277 0.24769 0.24860 0.25045 0.25298 Eigenvalues --- 0.25585 0.25905 0.26274 0.26708 0.27456 Eigenvalues --- 0.28925 0.29172 0.29846 0.30784 0.32146 Eigenvalues --- 0.32695 0.32718 0.33921 0.34513 0.34519 Eigenvalues --- 0.34588 0.34674 0.34878 0.35078 0.35240 Eigenvalues --- 0.35466 0.35491 0.35558 0.35653 0.35668 Eigenvalues --- 0.35739 0.35768 0.36052 0.36062 0.36175 Eigenvalues --- 0.36974 0.40743 0.41224 0.42259 0.42653 Eigenvalues --- 0.42834 0.43535 0.44363 0.45962 0.46473 Eigenvalues --- 0.46593 0.46825 0.47593 0.47759 0.47928 Eigenvalues --- 0.48153 0.48959 0.49703 0.50470 0.52123 Eigenvalues --- 0.52490 0.53536 0.55448 0.56451 0.61387 Eigenvalues --- 0.64253 0.66197 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.07684611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05987525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29765 0.00000 0.00000 0.00000 0.00000 3.29765 R2 3.24193 -0.00000 0.00000 0.00000 0.00000 3.24193 R3 2.55537 -0.00000 0.00000 0.00000 0.00000 2.55537 R4 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65834 0.00000 0.00000 -0.00000 -0.00000 2.65834 R6 1.83770 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45179 -0.00000 0.00000 0.00000 0.00000 2.45179 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 0.00000 0.00000 0.00000 0.00000 2.50126 R14 2.56127 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63408 -0.00000 0.00000 -0.00000 -0.00000 2.63408 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62808 0.00000 0.00000 0.00000 0.00000 2.62808 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71210 0.00000 0.00000 0.00000 0.00000 2.71210 A1 1.56200 0.00000 0.00000 -0.00000 -0.00000 1.56200 A2 1.87493 0.00000 0.00000 -0.00000 -0.00000 1.87493 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26770 0.00000 0.00000 -0.00000 -0.00000 2.26770 A6 1.95223 -0.00000 0.00000 -0.00000 -0.00000 1.95223 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79124 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94511 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96072 0.00000 0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A19 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90046 -0.00000 0.00000 -0.00000 -0.00000 1.90046 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90707 0.00000 0.00000 -0.00000 -0.00000 1.90707 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14466 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92580 0.00000 0.00000 -0.00000 -0.00000 1.92580 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11332 -0.00000 0.00000 -0.00000 -0.00000 2.11332 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06019 -0.00000 0.00000 -0.00000 -0.00000 2.06019 A44 2.09041 0.00000 0.00000 -0.00000 -0.00000 2.09041 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07388 0.00000 0.00000 0.00000 0.00000 2.07388 A47 2.20545 -0.00000 0.00000 -0.00000 -0.00000 2.20545 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12500 0.00000 0.00000 -0.00000 -0.00000 2.12500 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06628 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92095 -0.00000 0.00000 -0.00000 -0.00000 1.92095 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 -0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13097 -0.00000 0.00000 -0.00000 -0.00000 2.13097 A63 2.12091 -0.00000 0.00000 -0.00000 -0.00000 2.12091 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15689 0.00000 0.00000 0.00000 0.00000 2.15689 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10751 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A73 2.07773 -0.00000 0.00000 -0.00000 -0.00000 2.07773 A74 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09563 0.00000 0.00000 -0.00000 -0.00000 2.09563 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09341 -0.00000 0.00000 0.00000 0.00000 2.09341 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84319 -0.00000 0.00000 -0.00000 -0.00000 -2.84319 D6 -0.75744 0.00000 0.00000 -0.00001 -0.00001 -0.75744 D7 1.35575 0.00000 0.00000 -0.00000 -0.00000 1.35575 D8 3.03744 0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00982 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 0.00000 0.00000 0.00000 0.00000 -1.02794 D11 1.05842 0.00000 0.00000 0.00000 0.00000 1.05842 D12 3.12154 -0.00000 0.00000 0.00000 0.00000 3.12154 D13 1.97338 0.00000 0.00000 0.00001 0.00001 1.97339 D14 -2.22345 0.00000 0.00000 0.00001 0.00001 -2.22344 D15 -0.16032 -0.00000 0.00000 0.00001 0.00001 -0.16032 D16 -0.01599 -0.00000 0.00000 -0.00000 -0.00000 -0.01599 D17 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D18 -3.02902 -0.00000 0.00000 -0.00000 -0.00000 -3.02903 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13797 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12640 0.00000 0.00000 0.00000 0.00000 -3.12640 D24 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 -0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92118 0.00000 0.00000 0.00000 0.00000 -0.92117 D31 1.25051 0.00000 0.00000 0.00000 0.00000 1.25052 D32 -2.98702 0.00000 0.00000 0.00000 0.00000 -2.98702 D33 -2.99199 0.00000 0.00000 0.00000 0.00000 -2.99198 D34 -0.82030 0.00000 0.00000 0.00000 0.00000 -0.82029 D35 1.22536 0.00000 0.00000 0.00000 0.00000 1.22536 D36 1.17485 -0.00000 0.00000 0.00000 0.00000 1.17485 D37 -2.93665 -0.00000 0.00000 0.00000 0.00000 -2.93664 D38 -0.89099 -0.00000 0.00000 0.00000 0.00000 -0.89099 D39 1.23015 -0.00000 0.00000 0.00000 0.00000 1.23015 D40 -0.85400 -0.00000 0.00000 0.00000 0.00000 -0.85400 D41 -2.96120 0.00000 0.00000 0.00000 0.00000 -2.96119 D42 -2.99824 -0.00000 0.00000 0.00000 0.00000 -2.99824 D43 1.20080 -0.00000 0.00000 0.00000 0.00000 1.20080 D44 -0.90640 0.00000 0.00000 0.00000 0.00000 -0.90640 D45 -0.88803 0.00000 0.00000 0.00000 0.00000 -0.88803 D46 -2.97218 0.00000 0.00000 0.00000 0.00000 -2.97218 D47 1.20381 0.00000 0.00000 0.00000 0.00000 1.20381 D48 -3.07155 0.00000 0.00000 0.00000 0.00000 -3.07154 D49 0.06359 0.00000 0.00000 0.00000 0.00000 0.06360 D50 1.14877 0.00000 0.00000 0.00000 0.00000 1.14877 D51 -1.99928 0.00000 0.00000 0.00001 0.00001 -1.99927 D52 -0.96993 0.00000 0.00000 0.00000 0.00000 -0.96992 D53 2.16521 0.00000 0.00000 0.00001 0.00001 2.16522 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07254 -0.00000 0.00000 0.00000 0.00000 -1.07254 D58 3.10827 -0.00000 0.00000 0.00000 0.00000 3.10827 D59 1.02059 -0.00000 0.00000 0.00000 0.00000 1.02059 D60 -3.12415 0.00000 0.00000 0.00000 0.00000 -3.12415 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05666 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93002 0.00000 0.00000 0.00001 0.00001 1.93003 D64 -1.22225 0.00000 0.00000 0.00001 0.00001 -1.22224 D65 -2.17093 0.00000 0.00000 0.00001 0.00001 -2.17092 D66 0.95998 0.00000 0.00000 0.00001 0.00001 0.95999 D67 -0.10473 0.00000 0.00000 0.00001 0.00001 -0.10472 D68 3.02619 0.00000 0.00000 0.00001 0.00001 3.02620 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00454 D70 3.13087 -0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 0.00000 0.00000 -0.00000 -0.00000 -3.13278 D74 0.01624 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12333 0.00000 0.00000 0.00000 0.00000 -3.12333 D87 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00410 D89 -2.92622 0.00000 0.00000 0.00003 0.00003 -2.92619 D90 0.21700 0.00000 0.00000 0.00003 0.00003 0.21703 D91 0.23005 0.00000 0.00000 0.00003 0.00003 0.23008 D92 -2.90992 0.00000 0.00000 0.00003 0.00003 -2.90989 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00042 -0.00000 0.00000 0.00000 0.00000 0.00042 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.195136D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.745 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7156 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3522 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3411 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4067 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9725 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3535 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4496 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3405 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2974 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3793 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3219 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3236 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3554 -DE/DX = 0.0 ! ! R15 R(9,31) 1.16 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5584 -DE/DX = 0.0 ! ! R17 R(10,12) 1.549 -DE/DX = 0.0 ! ! R18 R(10,13) 1.536 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5321 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5075 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0934 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0916 -DE/DX = 0.0 ! ! R23 R(12,34) 1.089 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3939 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3948 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0925 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3839 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3907 -DE/DX = 0.0 ! ! R31 R(17,39) 1.083 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3675 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4757 -DE/DX = 0.0 ! ! R34 R(19,23) 1.386 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0824 -DE/DX = 0.0 ! ! R36 R(20,23) 1.385 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0831 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0803 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0799 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4005 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4003 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0804 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3855 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0843 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3859 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0835 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3999 -DE/DX = 0.0 ! ! R48 R(28,47) 1.084 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3993 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0841 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4352 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.496 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4258 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1789 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.495 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9299 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.8545 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.685 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6303 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.4635 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.958 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5391 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.2928 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4798 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.0702 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4466 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.3408 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3429 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3497 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.7493 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3884 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.6975 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.6781 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6021 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8882 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.6511 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2672 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.8799 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.7263 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3929 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.34 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5018 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9194 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8716 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7464 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4126 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.7776 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.0846 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1353 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3023 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.019 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6778 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1872 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0399 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7715 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.8076 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8245 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.363 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.257 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9896 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7533 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3893 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4681 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.1426 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4405 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6957 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8626 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0626 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9434 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9883 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5019 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4028 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0953 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5192 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4487 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.0321 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7415 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6772 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5805 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7358 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4248 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8353 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7513 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0452 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2034 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.6634 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2649 -DE/DX = 0.0 ! ! A77 A(30,28,47) 120.0706 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6484 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3141 -DE/DX = 0.0 ! ! A80 A(30,29,48) 120.0374 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.1671 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.889 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9437 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9977 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9664 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.394 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.8474 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3029 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 178.9053 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -162.9028 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.3982 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.6785 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 174.0326 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.563 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.8964 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.6429 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.8513 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 113.0668 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -127.3938 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.1855 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.9164 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.458 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -173.5504 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 6.8241 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.365 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -179.7926 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1243 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1297 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.0432 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.6523 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.823 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5709 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4828 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8283 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.7793 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.6493 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1434 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.428 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9994 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.2079 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.3141 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.2573 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.05 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.4825 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.9305 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.6639 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.7863 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 68.8008 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.9327 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.8805 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.2934 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 68.9731 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.9865 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.6439 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.8198 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.5498 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.5725 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.0579 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0888 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3687 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.984 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.4518 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.0908 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.4754 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.0004 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5422 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0732 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.5824 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.0293 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.3848 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.0035 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.0 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.3883 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.2599 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.3859 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.9053 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2595 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.4951 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9307 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1584 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4158 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.8183 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.094 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1651 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7473 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0264 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9533 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5934 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3862 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1726 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -178.9537 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.361 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.2347 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -167.6586 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 12.4347 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 13.1823 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -166.7244 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9802 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0388 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0686 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9504 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.889 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1303 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1311 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8497 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.373 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.3769 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5341 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.716 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4974 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.3558 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4116 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7351 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2997 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9156 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9622 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6537 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.057 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8272 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9086 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0243 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0631 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.8998 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5536 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2831 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1837 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9797 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9317 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763214 -1.701289 2.596199 2 9 0 -3.549676 -0.999915 1.766509 3 9 0 -6.991863 -0.956900 -1.398983 4 8 0 -0.814835 0.236493 -1.265633 5 7 0 -2.119222 2.019142 0.700653 6 7 0 1.555782 -1.052668 0.249859 7 7 0 -1.848954 2.725756 -0.421630 8 7 0 -3.658788 3.572168 0.623434 9 7 0 8.633190 0.990288 -1.670467 10 6 0 -1.514158 -0.222362 -0.134571 11 6 0 -0.878713 -1.580835 0.288854 12 6 0 -1.367220 0.817535 1.004032 13 6 0 -2.998766 -0.433033 -0.467690 14 6 0 -0.818969 -2.561872 -0.886498 15 6 0 0.489512 -1.408371 0.897830 16 6 0 -3.943040 -0.806146 0.487334 17 6 0 -3.470924 -0.247464 -1.767010 18 6 0 2.659042 -0.984258 1.074823 19 6 0 -5.286133 -0.988470 0.208153 20 6 0 -4.810081 -0.419776 -2.100269 21 6 0 -3.203816 2.529788 1.300479 22 6 0 2.417615 -1.300367 2.383223 23 6 0 -5.695396 -0.787376 -1.100652 24 6 0 3.954094 -0.573980 0.498423 25 6 0 -2.799286 3.644583 -0.422043 26 6 0 5.152292 -0.726692 1.207291 27 6 0 3.990523 -0.016899 -0.785759 28 6 0 6.357728 -0.324001 0.655538 29 6 0 5.190560 0.387294 -1.349085 30 6 0 6.379781 0.236112 -0.627243 31 6 0 7.625983 0.652919 -1.204307 32 1 0 -1.530191 -1.997605 1.061727 33 1 0 -0.313074 1.081631 1.107559 34 1 0 -1.735265 0.429409 1.952616 35 1 0 -0.160363 -2.178915 -1.666795 36 1 0 -1.815132 -2.714678 -1.308405 37 1 0 -0.436408 -3.527078 -0.546609 38 1 0 -1.012758 1.183289 -1.366111 39 1 0 -2.758131 0.033391 -2.532441 40 1 0 -5.983028 -1.274968 0.985284 41 1 0 -5.163987 -0.273288 -3.113398 42 1 0 -3.613167 2.120695 2.212716 43 1 0 3.102536 -1.307193 3.218082 44 1 0 -2.866905 4.390534 -1.200678 45 1 0 5.152807 -1.174410 2.194797 46 1 0 3.064234 0.097344 -1.336052 47 1 0 7.280739 -0.447034 1.210414 48 1 0 5.210212 0.820283 -2.342732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755387 4.676627 0.000000 4 O 4.599889 4.266373 6.292666 0.000000 5 N 5.073769 3.506701 6.083414 2.957286 0.000000 6 N 2.560114 5.326228 8.705749 3.094911 4.810913 7 N 5.960658 4.643385 6.400522 2.824566 1.353465 8 N 7.159278 4.714071 5.975953 4.773193 2.188177 9 N 9.348023 12.813895 15.748254 9.486689 11.058712 10 C 3.851072 2.891716 5.669526 1.406735 2.467395 11 C 2.834480 3.107245 6.372494 2.392319 3.829918 12 C 3.663089 2.940681 6.368650 2.407097 1.449622 13 C 5.014816 2.369915 4.133590 2.419614 2.855133 14 C 3.920853 4.115205 6.398686 2.823935 5.019502 15 C 1.745041 4.151683 7.839014 3.014543 4.311869 16 C 5.234254 1.352246 3.588348 3.734388 3.369579 17 C 6.251329 3.613604 3.610506 2.745979 3.613026 18 C 2.534341 6.247148 9.962953 4.363002 5.656167 19 C 6.542589 2.333214 2.343799 4.864677 4.395181 20 C 7.400048 4.108181 2.353821 4.133921 4.586307 21 C 5.942914 3.577094 5.813208 4.189434 1.340483 22 C 1.715558 6.006593 10.146986 5.111244 5.867970 23 C 7.497705 3.587464 1.341106 4.989529 4.889812 24 C 3.981608 7.622075 11.115788 5.148926 6.606841 25 C 7.097855 5.188854 6.301251 4.032960 2.089257 26 C 4.705625 8.724197 12.422808 6.530672 7.789172 27 C 4.968937 8.020910 11.039586 4.835903 6.609377 28 C 6.079611 9.992385 13.521582 7.446523 8.794944 29 C 6.287197 9.382057 12.256459 6.007868 7.765131 30 C 6.759432 10.288436 13.446922 7.222883 8.784962 31 C 8.190467 11.681308 14.707510 8.451306 10.023196 32 H 2.775268 2.360174 6.080133 3.304471 4.075731 33 H 3.334530 3.904182 7.419203 2.568668 2.075251 34 H 3.346113 2.317259 6.386461 3.352839 2.059632 35 H 4.387965 4.966393 6.945101 2.534455 5.202463 36 H 4.787563 3.924812 5.467772 3.116382 5.151489 37 H 3.827511 4.629201 7.092696 3.850281 5.928581 38 H 5.212942 4.584281 6.350684 0.972467 2.488860 39 H 6.458477 4.491684 4.493316 2.328616 3.847636 40 H 6.948998 2.570441 2.608380 5.836211 5.085388 41 H 8.352867 5.191095 2.597629 4.752814 5.391921 42 H 5.823001 3.152989 5.825078 4.845595 2.128032 43 H 2.452443 6.815673 11.105713 6.150809 6.683465 44 H 8.043901 6.190906 6.756453 4.633710 3.130110 45 H 4.439285 8.714762 12.667106 7.041162 8.081686 46 H 4.898201 7.387399 10.111403 3.882202 5.891493 47 H 6.780242 10.858766 14.518129 8.493311 9.731451 48 H 7.108245 9.845537 12.366877 6.148344 8.026210 6 7 8 9 10 6 N 0.000000 7 N 5.130264 0.000000 8 N 6.980001 2.254789 0.000000 9 N 7.612557 10.697980 12.767960 0.000000 10 C 3.203393 2.980921 4.424078 10.334320 0.000000 11 C 2.491434 4.471340 5.864657 10.046189 1.558373 12 C 3.551109 2.430203 3.603352 10.353308 1.548997 13 C 4.652175 3.361865 4.203310 11.780277 1.536037 14 C 3.034542 5.407031 6.926104 10.127970 2.553819 15 C 1.297429 4.929544 6.487639 8.869567 2.546991 16 C 5.509465 4.205441 4.389642 12.885838 2.574302 17 C 5.475754 3.644293 4.509890 12.167618 2.548415 18 C 1.379286 6.027073 7.802548 6.864830 4.411204 19 C 6.842343 5.099637 4.860055 14.184225 3.864217 20 C 6.815267 4.634703 4.967862 13.523851 3.842662 21 C 6.049096 2.199935 1.323611 12.300865 3.533927 22 C 2.314164 6.502344 7.985057 7.766137 4.791682 23 C 7.380639 5.253406 5.111347 14.449676 4.328429 24 C 2.458217 6.738703 8.669611 5.389337 5.515986 25 C 6.440670 1.321883 1.355364 11.802768 4.085029 26 C 3.736017 7.974348 9.821213 4.831787 6.818834 27 C 2.841353 6.461752 8.566166 4.832338 5.546871 28 C 4.873830 8.821051 10.747640 3.509328 7.912092 29 C 4.223947 7.475516 9.609642 3.509784 6.841051 30 C 5.069638 8.599574 10.652058 2.595178 7.922575 31 C 6.470779 9.730553 11.798675 1.159995 9.244060 32 H 3.327951 4.961058 5.978746 10.940142 2.140764 33 H 2.963698 2.720384 4.198923 9.368106 2.164691 34 H 3.990854 3.305023 3.917091 10.997552 2.197736 35 H 2.808407 5.334564 7.110492 9.347215 2.829943 36 H 4.068602 5.512335 6.830484 11.091677 2.771301 37 H 3.275039 6.411617 7.883656 10.194472 3.500352 38 H 3.769384 1.992604 4.082464 9.652678 1.934928 39 H 5.246957 3.539908 4.826352 11.463893 2.713422 40 H 7.577857 5.922480 5.387741 15.027249 4.725764 41 H 7.554748 5.218172 5.569297 13.929851 4.711396 42 H 6.375035 3.227743 2.152829 12.896906 3.924985 43 H 3.356721 7.350471 8.732460 7.730748 5.807840 44 H 7.161890 2.101101 2.150392 12.001439 4.923954 45 H 4.090990 8.430993 10.131308 5.633760 7.126063 46 H 2.472463 5.646603 7.817481 5.649996 4.744201 47 H 5.836488 9.802115 11.669267 3.492062 8.899982 48 H 4.856370 7.559978 9.748342 3.492509 7.154036 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526743 2.528207 0.000000 14 C 1.532141 3.910892 3.075528 0.000000 15 C 1.507526 2.900584 3.870919 2.495299 0.000000 16 C 3.166960 3.088392 1.393893 3.837943 4.492070 17 C 3.567073 3.638470 1.394848 3.628312 4.912650 18 C 3.672787 4.411605 5.890161 4.293275 2.217670 19 C 4.447781 4.387819 2.448943 4.861008 5.831813 20 C 4.744641 4.798012 2.438514 4.689434 6.168598 21 C 4.829773 2.528393 3.456411 6.032857 5.414045 22 C 3.915460 4.551116 6.182003 4.770529 2.436317 23 C 5.075503 5.073316 2.792492 5.193672 6.529368 24 C 4.941023 5.523436 7.021076 5.352743 3.585954 25 C 5.612394 3.475155 4.082748 6.531268 6.171758 26 C 6.160042 6.702984 8.326557 6.588460 4.722497 27 C 5.225912 5.710083 7.008888 5.442266 4.126469 28 C 7.353922 7.816609 9.424304 7.674042 5.972481 29 C 6.587295 6.980455 8.277370 6.710143 5.511162 30 C 7.538320 7.938207 9.403742 7.727738 6.302813 31 C 8.919027 9.261834 10.705475 9.041743 7.719918 32 H 1.093368 2.820444 2.635093 2.149376 2.110274 33 H 2.842350 1.091645 3.462450 4.184174 2.624546 34 H 2.746428 1.088995 2.863237 4.224681 3.072399 35 H 2.167554 4.191484 3.541538 1.090542 2.755609 36 H 2.171109 4.245529 2.704385 1.092563 3.447505 37 H 2.163675 4.706013 4.018087 1.092474 2.726289 38 H 3.224478 2.424251 2.713648 3.780716 3.754856 39 H 3.754682 3.880226 2.130411 3.633850 4.938888 40 H 5.160678 5.067998 3.424296 5.641559 6.474504 41 H 5.625706 5.706011 3.422495 5.392205 7.024273 42 H 4.987967 2.864162 3.752811 6.272089 5.569130 43 H 4.950313 5.421734 7.181570 5.813777 3.495955 44 H 6.467524 4.458265 4.880723 7.254565 7.021152 45 H 6.338536 6.920731 8.607359 6.861599 4.845945 46 H 4.582951 5.062850 6.147790 4.727875 3.726473 47 H 8.289236 8.742364 10.415587 8.629882 6.866050 48 H 7.054475 7.379935 8.513160 7.064745 6.144359 16 17 18 19 20 16 C 0.000000 17 C 2.370039 0.000000 18 C 6.630562 6.796717 0.000000 19 C 1.383866 2.783045 7.992305 0.000000 20 C 2.756217 1.390718 8.135580 2.424634 0.000000 21 C 3.512280 4.146560 6.839046 4.231709 4.779655 22 C 6.655567 7.280654 1.367525 8.010988 8.550832 23 C 2.364911 2.384075 8.635282 1.385967 1.384972 24 C 7.900553 7.769793 1.475711 9.254072 9.142634 25 C 4.684456 4.172297 7.311643 5.295917 4.835158 26 C 9.124128 9.134330 2.510016 10.489400 10.501573 27 C 8.073729 7.529224 2.484027 9.380200 8.907350 28 C 10.313417 10.123092 3.780478 11.671382 11.503200 29 C 9.392517 8.694762 3.763651 10.680768 10.061236 30 C 10.434999 9.928207 4.269687 11.759721 11.305442 31 C 11.782734 11.147586 5.704848 13.092438 12.514357 32 H 2.751607 3.851128 4.310072 3.981713 4.821353 33 H 4.138240 4.472321 3.619730 5.461278 5.724286 34 H 2.923682 4.160082 4.698820 4.202642 5.157663 35 H 4.564363 3.834105 4.110075 5.586243 4.990226 36 H 3.375673 3.006511 5.356525 4.162642 3.855301 37 H 4.557299 4.631795 4.321665 5.525760 5.585535 38 H 3.997457 2.872343 4.913098 5.045451 4.186702 39 H 3.350802 1.082976 6.587391 3.865986 2.145375 40 H 2.151581 3.865431 8.647422 1.082440 3.409956 41 H 3.839260 2.163305 8.902048 3.399868 1.083115 42 H 3.413525 4.633209 7.090568 4.060048 5.146691 43 H 7.572857 8.317724 2.212359 8.918016 9.575065 44 H 5.568926 4.711327 8.037561 6.063923 5.265385 45 H 9.262045 9.535401 2.740322 10.627925 10.875487 46 H 7.296774 6.558422 2.673268 8.561086 7.928195 47 H 11.252778 11.158097 4.654790 12.618397 12.535920 48 H 9.717847 8.765481 4.630822 10.952253 10.099644 21 22 23 24 25 21 C 0.000000 22 C 6.887881 0.000000 23 C 4.793430 8.844291 0.000000 24 C 7.842980 2.537889 9.783416 0.000000 25 C 2.091291 7.716094 5.337623 8.015714 0.000000 26 C 8.968717 3.031564 11.090654 1.400533 9.219022 27 C 7.911796 3.763479 9.721616 1.400282 7.722710 28 C 9.999159 4.411653 12.189205 2.421700 10.038015 29 C 9.059582 4.946469 10.951968 2.422021 8.677959 30 C 10.041035 5.207920 12.127718 2.794160 9.793623 31 C 11.273027 6.619124 13.399415 4.229343 10.874200 32 H 4.832733 4.221097 4.846593 5.693979 5.970466 33 H 3.238945 3.841601 6.110545 4.617447 3.884540 34 H 2.644525 4.519287 5.146421 5.957371 4.136241 35 H 6.343438 4.880621 5.735285 4.918612 6.513560 36 H 6.019895 5.791765 4.337523 6.413360 6.495722 37 H 6.910564 4.656995 5.955660 5.393458 7.551916 38 H 3.704659 5.656280 5.087346 5.588747 3.184480 39 H 4.595857 7.261612 3.369155 7.389790 4.182843 40 H 4.722239 8.516200 2.161390 9.973706 6.026506 41 H 5.584068 9.420638 2.144255 9.811986 5.308947 42 H 1.080325 6.935638 4.875546 8.213618 3.150650 43 H 7.626906 1.079885 9.814544 2.942668 8.520686 44 H 3.135550 8.553178 5.900942 8.605776 1.080411 45 H 9.184445 2.744566 11.344306 2.162201 9.659520 46 H 7.221947 4.025509 8.807341 2.146585 6.913695 47 H 10.899333 5.074804 13.184723 3.404352 11.000598 48 H 9.326910 5.884760 11.093223 3.404991 8.707340 26 27 28 29 30 26 C 0.000000 27 C 2.413661 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788815 1.385928 2.426260 0.000000 30 C 2.408161 2.407840 1.399907 1.399342 0.000000 31 C 3.719984 3.720270 2.453949 2.454140 1.435183 32 H 6.803821 6.149365 8.073735 7.527832 8.391053 33 H 5.757622 4.828289 6.832256 6.066893 6.965540 34 H 7.023569 6.362589 8.230830 7.672682 8.517453 35 H 6.212377 4.762394 7.163759 5.942958 7.048866 36 H 7.669799 6.423146 8.738881 7.661828 8.736575 37 H 6.492449 5.654756 7.606914 6.901380 7.786433 38 H 6.948256 5.177845 7.789932 6.254203 7.489506 39 H 8.782831 6.971210 9.663841 8.044083 9.336611 40 H 11.151020 10.207402 12.381733 11.535227 12.558768 41 H 11.193728 9.449270 12.122597 10.524534 11.819434 42 H 9.271018 8.448448 10.383646 9.653845 10.558221 43 H 2.929464 4.299316 4.257884 5.300014 5.282864 44 H 9.812841 8.162227 10.524554 8.998372 10.153287 45 H 1.084260 3.402124 2.131748 3.872912 3.385107 46 H 3.392288 1.083460 3.871830 2.146044 3.393305 47 H 2.146743 3.872369 1.083962 3.408224 2.157637 48 H 3.872874 2.147715 3.408196 1.084066 2.156861 31 32 33 34 35 31 C 0.000000 32 H 9.797740 0.000000 33 H 8.279924 3.311369 0.000000 34 H 9.881755 2.593479 1.778241 0.000000 35 H 8.298215 3.058453 4.283868 4.731153 0.000000 36 H 10.024281 2.492571 4.743946 4.530554 1.775879 37 H 9.105333 2.474347 4.898130 4.856639 1.774418 38 H 8.656519 4.034875 2.572728 3.479123 3.481581 39 H 10.487020 4.307067 4.508515 4.617231 3.520233 40 H 13.918198 4.511740 6.141407 4.678047 6.461739 41 H 12.964792 5.797362 6.571425 6.157468 5.546199 42 H 11.838451 4.756465 3.632030 2.540594 6.742337 43 H 6.622774 5.156422 4.671957 5.293534 5.938723 44 H 11.138693 6.907503 4.774814 5.187907 7.120415 45 H 4.583628 6.828174 6.012293 7.076469 6.644599 46 H 4.597345 5.589892 4.283254 5.827589 3.960906 47 H 2.675812 8.947562 7.746831 9.088858 8.163807 48 H 2.675813 8.060016 6.517629 8.175722 6.188308 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980111 4.815736 0.000000 39 H 3.152681 4.691574 2.393516 0.000000 40 H 4.970425 6.179294 6.022929 4.948349 0.000000 41 H 4.520311 6.286935 4.733639 2.493934 4.298068 42 H 6.245963 7.042940 4.522041 5.253992 4.318953 43 H 6.830341 5.623603 6.644769 8.319440 9.355955 44 H 7.183445 8.308050 3.708322 4.557425 6.825436 45 H 7.949656 6.655049 7.500200 9.294541 11.201779 46 H 5.631736 5.100407 4.219246 5.944356 9.440592 47 H 9.706777 8.492830 8.836205 10.724676 13.291488 48 H 7.932291 7.349144 6.309589 8.009349 11.863995 41 42 43 44 45 41 H 0.000000 42 H 6.041828 0.000000 43 H 10.463842 7.606697 0.000000 44 H 5.539524 4.166574 9.360756 0.000000 45 H 11.637233 9.364846 2.295289 10.335068 0.000000 46 H 8.426146 7.827860 4.765955 7.323129 4.294926 47 H 13.175612 11.237217 4.714656 11.497396 2.454828 48 H 10.460106 10.014749 6.315940 8.904538 4.956941 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478158 4.303257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627177 0.0596609 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08835 -24.85691 -24.84645 -19.27790 -14.55683 Alpha occ. eigenvalues -- -14.49436 -14.46446 -14.46241 -14.45659 -10.40437 Alpha occ. eigenvalues -- -10.40042 -10.38850 -10.37841 -10.37812 -10.35975 Alpha occ. eigenvalues -- -10.35685 -10.35501 -10.35261 -10.35100 -10.34132 Alpha occ. eigenvalues -- -10.33733 -10.33067 -10.33024 -10.32942 -10.32467 Alpha occ. eigenvalues -- -10.32200 -10.32186 -10.32003 -10.31786 -10.31456 Alpha occ. eigenvalues -- -10.29177 -8.10796 -6.05700 -6.05333 -6.05036 Alpha occ. eigenvalues -- -1.34359 -1.33640 -1.20225 -1.14343 -1.08219 Alpha occ. eigenvalues -- -1.02019 -1.01919 -0.98445 -0.98354 -0.95882 Alpha occ. eigenvalues -- -0.92928 -0.91071 -0.90153 -0.87436 -0.86834 Alpha occ. eigenvalues -- -0.86675 -0.84667 -0.82981 -0.77248 -0.75538 Alpha occ. eigenvalues -- -0.73703 -0.73621 -0.73450 -0.72345 -0.70348 Alpha occ. eigenvalues -- -0.69649 -0.68331 -0.66112 -0.65501 -0.64106 Alpha occ. eigenvalues -- -0.63585 -0.63134 -0.61358 -0.61000 -0.59133 Alpha occ. eigenvalues -- -0.58651 -0.57776 -0.56945 -0.56604 -0.56034 Alpha occ. eigenvalues -- -0.55649 -0.54782 -0.53998 -0.53727 -0.53082 Alpha occ. eigenvalues -- -0.52682 -0.52427 -0.52202 -0.51892 -0.51289 Alpha occ. eigenvalues -- -0.50289 -0.49420 -0.48994 -0.47958 -0.47678 Alpha occ. eigenvalues -- -0.46543 -0.46319 -0.45789 -0.45380 -0.45009 Alpha occ. eigenvalues -- -0.44890 -0.44613 -0.44332 -0.44054 -0.43190 Alpha occ. eigenvalues -- -0.42286 -0.41301 -0.38804 -0.37998 -0.37769 Alpha occ. eigenvalues -- -0.37537 -0.36361 -0.35890 -0.35427 -0.34951 Alpha occ. eigenvalues -- -0.34179 -0.32664 -0.30301 Alpha virt. eigenvalues -- -0.00103 0.03783 0.05124 0.05330 0.06214 Alpha virt. eigenvalues -- 0.06860 0.08524 0.10500 0.11032 0.11668 Alpha virt. eigenvalues -- 0.15652 0.16276 0.17416 0.18090 0.18175 Alpha virt. eigenvalues -- 0.19782 0.20213 0.20694 0.21166 0.22281 Alpha virt. eigenvalues -- 0.22297 0.22893 0.22988 0.23342 0.24274 Alpha virt. eigenvalues -- 0.24717 0.24967 0.25105 0.25824 0.26020 Alpha virt. eigenvalues -- 0.26515 0.27435 0.27840 0.28269 0.28726 Alpha virt. eigenvalues -- 0.29268 0.29736 0.30070 0.31126 0.32128 Alpha virt. eigenvalues -- 0.32785 0.33032 0.33580 0.34489 0.34933 Alpha virt. eigenvalues -- 0.36507 0.37564 0.37971 0.37996 0.39813 Alpha virt. eigenvalues -- 0.40474 0.41029 0.42074 0.43007 0.44437 Alpha virt. eigenvalues -- 0.45280 0.45836 0.46616 0.47809 0.48054 Alpha virt. eigenvalues -- 0.51086 0.51519 0.51874 0.53043 0.56103 Alpha virt. eigenvalues -- 0.56376 0.57614 0.57801 0.58562 0.59539 Alpha virt. eigenvalues -- 0.59616 0.59838 0.60229 0.60871 0.61868 Alpha virt. eigenvalues -- 0.61993 0.62499 0.62655 0.62883 0.64020 Alpha virt. eigenvalues -- 0.64367 0.65111 0.65381 0.66142 0.66227 Alpha virt. eigenvalues -- 0.66420 0.66688 0.67201 0.67504 0.67924 Alpha virt. eigenvalues -- 0.68850 0.68924 0.69733 0.69916 0.70887 Alpha virt. eigenvalues -- 0.71350 0.72714 0.72993 0.73087 0.73374 Alpha virt. eigenvalues -- 0.73903 0.74206 0.74317 0.74624 0.75777 Alpha virt. eigenvalues -- 0.76560 0.77785 0.78717 0.79839 0.80367 Alpha virt. eigenvalues -- 0.80518 0.81703 0.82491 0.82574 0.84006 Alpha virt. eigenvalues -- 0.84632 0.85247 0.86125 0.86528 0.86931 Alpha virt. eigenvalues -- 0.87127 0.87718 0.88090 0.88729 0.89209 Alpha virt. eigenvalues -- 0.89596 0.90363 0.90712 0.91038 0.91696 Alpha virt. eigenvalues -- 0.91970 0.92302 0.92386 0.93665 0.94185 Alpha virt. eigenvalues -- 0.94797 0.94888 0.95938 0.96166 0.96264 Alpha virt. eigenvalues -- 0.97089 0.97482 0.97982 0.98554 0.99437 Alpha virt. eigenvalues -- 1.00266 1.01143 1.01745 1.02903 1.03703 Alpha virt. eigenvalues -- 1.03742 1.04506 1.06076 1.06178 1.06749 Alpha virt. eigenvalues -- 1.07380 1.07820 1.08399 1.09889 1.10676 Alpha virt. eigenvalues -- 1.11942 1.12686 1.13012 1.15074 1.16710 Alpha virt. eigenvalues -- 1.17612 1.19434 1.20413 1.21293 1.21744 Alpha virt. eigenvalues -- 1.23068 1.23800 1.24540 1.24912 1.25805 Alpha virt. eigenvalues -- 1.26840 1.27458 1.29121 1.29830 1.30135 Alpha virt. eigenvalues -- 1.31039 1.31247 1.31849 1.33729 1.35275 Alpha virt. eigenvalues -- 1.35782 1.36765 1.37325 1.39013 1.39428 Alpha virt. eigenvalues -- 1.40397 1.40977 1.42652 1.43251 1.44170 Alpha virt. eigenvalues -- 1.44716 1.45269 1.45472 1.46006 1.46270 Alpha virt. eigenvalues -- 1.46427 1.47209 1.47798 1.48296 1.49633 Alpha virt. eigenvalues -- 1.50954 1.51332 1.51560 1.52738 1.53487 Alpha virt. eigenvalues -- 1.54122 1.55674 1.56474 1.57229 1.58422 Alpha virt. eigenvalues -- 1.59800 1.60009 1.60354 1.61454 1.62295 Alpha virt. eigenvalues -- 1.65267 1.66968 1.68748 1.70628 1.71326 Alpha virt. eigenvalues -- 1.72631 1.74074 1.75789 1.76816 1.78632 Alpha virt. eigenvalues -- 1.80273 1.81459 1.83276 1.83317 1.83613 Alpha virt. eigenvalues -- 1.84508 1.85258 1.85506 1.86541 1.87928 Alpha virt. eigenvalues -- 1.88472 1.88809 1.89252 1.89790 1.90104 Alpha virt. eigenvalues -- 1.90491 1.91373 1.93176 1.93856 1.94383 Alpha virt. eigenvalues -- 1.95358 1.96650 1.97275 1.98320 1.99627 Alpha virt. eigenvalues -- 1.99993 2.00564 2.00724 2.01378 2.01720 Alpha virt. eigenvalues -- 2.01956 2.02398 2.03556 2.04144 2.04856 Alpha virt. eigenvalues -- 2.05049 2.05947 2.06477 2.06965 2.08430 Alpha virt. eigenvalues -- 2.09033 2.09186 2.10540 2.12120 2.13495 Alpha virt. eigenvalues -- 2.13736 2.14483 2.14823 2.15013 2.16689 Alpha virt. eigenvalues -- 2.16990 2.17910 2.18880 2.19353 2.20457 Alpha virt. eigenvalues -- 2.20737 2.21386 2.23079 2.23822 2.24535 Alpha virt. eigenvalues -- 2.26254 2.26976 2.28988 2.30069 2.31045 Alpha virt. eigenvalues -- 2.31848 2.32834 2.33142 2.34007 2.34286 Alpha virt. eigenvalues -- 2.35568 2.35772 2.36379 2.36905 2.37618 Alpha virt. eigenvalues -- 2.38489 2.39299 2.39623 2.40915 2.41721 Alpha virt. eigenvalues -- 2.43413 2.43830 2.44173 2.45568 2.46360 Alpha virt. eigenvalues -- 2.47277 2.48458 2.48579 2.49426 2.49702 Alpha virt. eigenvalues -- 2.50682 2.52477 2.53723 2.54234 2.55032 Alpha virt. eigenvalues -- 2.56397 2.57220 2.57464 2.58229 2.58710 Alpha virt. eigenvalues -- 2.58942 2.61022 2.61789 2.62355 2.64217 Alpha virt. eigenvalues -- 2.64748 2.65720 2.66373 2.66671 2.67117 Alpha virt. eigenvalues -- 2.67382 2.67870 2.68482 2.69576 2.69971 Alpha virt. eigenvalues -- 2.70309 2.72510 2.73176 2.74282 2.74491 Alpha virt. eigenvalues -- 2.75471 2.76983 2.77630 2.78382 2.78597 Alpha virt. eigenvalues -- 2.80298 2.81639 2.83237 2.84138 2.84790 Alpha virt. eigenvalues -- 2.85506 2.86512 2.88042 2.88755 2.90505 Alpha virt. eigenvalues -- 2.91692 2.91837 2.92729 2.94611 2.97327 Alpha virt. eigenvalues -- 2.98526 3.00100 3.00156 3.02096 3.03184 Alpha virt. eigenvalues -- 3.05669 3.06315 3.10286 3.13218 3.13993 Alpha virt. eigenvalues -- 3.14326 3.15597 3.17661 3.19091 3.21406 Alpha virt. eigenvalues -- 3.22598 3.26432 3.27757 3.27995 3.28489 Alpha virt. eigenvalues -- 3.32737 3.34290 3.34896 3.39714 3.40698 Alpha virt. eigenvalues -- 3.44660 3.45163 3.47680 3.48949 3.54694 Alpha virt. eigenvalues -- 3.55722 3.56420 3.56850 3.58842 3.60809 Alpha virt. eigenvalues -- 3.62979 3.64951 3.66012 3.87320 3.89205 Alpha virt. eigenvalues -- 3.92805 4.04966 4.11937 4.14424 4.17148 Alpha virt. eigenvalues -- 4.17528 4.19043 4.22708 4.23993 4.24175 Alpha virt. eigenvalues -- 4.26213 4.27517 4.31899 4.36462 4.40580 Alpha virt. eigenvalues -- 4.45359 4.45810 4.50392 4.51371 4.52671 Alpha virt. eigenvalues -- 4.52862 4.57272 4.61078 4.68820 4.72545 Alpha virt. eigenvalues -- 4.72853 4.84718 4.95291 4.99722 5.39671 Alpha virt. eigenvalues -- 5.81492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.339474 -0.000083 -0.000000 0.000022 0.000025 -0.085388 2 F -0.000083 9.106604 -0.000001 0.000014 -0.000821 -0.000000 3 F -0.000000 -0.000001 9.092299 0.000000 -0.000000 -0.000000 4 O 0.000022 0.000014 0.000000 8.225677 -0.004894 0.003360 5 N 0.000025 -0.000821 -0.000000 -0.004894 6.729845 0.000013 6 N -0.085388 -0.000000 -0.000000 0.003360 0.000013 6.862192 7 N -0.000001 -0.000004 -0.000000 -0.014993 0.269116 0.000002 8 N 0.000000 0.000008 -0.000000 -0.000012 -0.077339 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002276 0.001190 0.000000 0.225156 -0.040304 -0.003080 11 C -0.058827 -0.006303 -0.000000 -0.062814 0.003509 -0.061471 12 C 0.002751 -0.002106 -0.000000 -0.043592 0.234803 -0.003345 13 C -0.000183 -0.058540 0.000026 -0.056225 -0.011172 0.000042 14 C 0.002796 0.000084 -0.000000 -0.002076 -0.000081 -0.005075 15 C 0.309558 0.000010 0.000000 -0.002946 0.000326 0.458726 16 C -0.000056 0.272050 0.003211 0.002933 -0.000345 -0.000001 17 C 0.000004 0.002802 0.003108 -0.005430 0.000781 0.000002 18 C -0.081371 0.000000 -0.000000 0.000320 -0.000004 0.439905 19 C -0.000001 -0.037151 -0.036118 -0.000048 -0.000032 0.000000 20 C -0.000000 -0.000023 -0.039836 0.001004 0.000004 0.000000 21 C -0.000001 0.000248 0.000000 -0.000173 0.394122 -0.000000 22 C 0.315580 0.000000 0.000000 -0.000012 -0.000001 -0.110050 23 C -0.000000 0.002513 0.284425 -0.000015 0.000023 0.000000 24 C 0.003386 0.000000 -0.000000 0.000023 -0.000000 -0.067371 25 C 0.000000 -0.000001 0.000000 0.000184 -0.111979 -0.000000 26 C 0.000207 0.000000 0.000000 0.000000 0.000000 0.004292 27 C 0.000137 -0.000000 0.000000 -0.000106 0.000000 -0.006184 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000112 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000766 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000008 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001514 0.013347 0.000000 0.003020 -0.000002 0.003611 33 H -0.001627 0.000155 0.000000 -0.000348 -0.035349 0.001989 34 H 0.001364 0.010776 0.000000 0.003290 -0.032547 0.000158 35 H 0.000195 -0.000002 -0.000000 0.007051 -0.000002 0.006670 36 H -0.000156 0.000008 0.000000 -0.000332 -0.000001 0.000223 37 H 0.000970 -0.000000 0.000000 0.000181 0.000001 -0.000294 38 H 0.000009 0.000001 0.000000 0.291678 -0.007293 0.000015 39 H 0.000000 -0.000017 -0.000020 0.019265 0.000052 -0.000000 40 H 0.000000 -0.000557 -0.001607 0.000000 0.000000 -0.000000 41 H 0.000000 0.000000 -0.001018 0.000003 -0.000001 0.000000 42 H -0.000000 0.000930 -0.000000 0.000000 -0.039565 -0.000000 43 H -0.027268 0.000000 -0.000000 -0.000000 0.000000 0.003634 44 H 0.000000 -0.000000 0.000000 0.000004 0.004529 -0.000000 45 H -0.000014 0.000000 0.000000 0.000000 -0.000000 0.000015 46 H 0.000104 -0.000000 -0.000000 0.000464 -0.000000 0.015553 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000004 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.002276 -0.058827 0.002751 2 F -0.000004 0.000008 0.000000 0.001190 -0.006303 -0.002106 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014993 -0.000012 -0.000000 0.225156 -0.062814 -0.043592 5 N 0.269116 -0.077339 0.000000 -0.040304 0.003509 0.234803 6 N 0.000002 0.000000 -0.000000 -0.003080 -0.061471 -0.003345 7 N 6.816162 -0.066252 -0.000000 -0.000698 0.000040 -0.053794 8 N -0.066252 6.745599 0.000000 -0.000129 0.000000 0.005233 9 N -0.000000 0.000000 6.696695 -0.000000 0.000000 0.000000 10 C -0.000698 -0.000129 -0.000000 4.912795 0.355171 0.340085 11 C 0.000040 0.000000 0.000000 0.355171 5.115091 -0.051855 12 C -0.053794 0.005233 0.000000 0.340085 -0.051855 5.026894 13 C -0.001233 -0.000628 -0.000000 0.283965 -0.064860 -0.069236 14 C -0.000001 -0.000000 -0.000000 -0.043969 0.353582 0.004952 15 C -0.000016 -0.000000 0.000000 -0.039897 0.320357 -0.007643 16 C 0.000026 -0.000146 0.000000 -0.050129 0.000100 -0.004425 17 C 0.000841 -0.000156 -0.000000 -0.040665 -0.002986 0.003292 18 C 0.000000 -0.000000 -0.000000 0.000260 0.004023 -0.000121 19 C 0.000002 -0.000015 0.000000 0.005033 0.000057 -0.000169 20 C -0.000075 0.000016 0.000000 0.005404 -0.000063 -0.000081 21 C -0.104753 0.509417 0.000000 -0.002191 -0.000007 -0.034827 22 C 0.000000 -0.000000 -0.000000 0.000034 0.002680 -0.000199 23 C 0.000004 -0.000002 0.000000 -0.000172 0.000004 0.000007 24 C 0.000000 0.000000 0.000013 -0.000002 -0.000088 0.000010 25 C 0.470448 0.462457 0.000000 0.000489 0.000007 0.007807 26 C 0.000000 0.000000 -0.000093 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000092 -0.000002 -0.000017 -0.000000 28 C -0.000000 -0.000000 0.000165 -0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 0.000190 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.097201 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.918065 0.000000 0.000000 0.000000 32 H 0.000004 -0.000000 -0.000000 -0.034292 0.386807 -0.004331 33 H 0.000324 -0.000193 -0.000000 -0.037135 -0.008279 0.384151 34 H 0.003672 0.000226 0.000000 -0.027286 -0.002058 0.376035 35 H 0.000001 0.000000 -0.000000 -0.007223 -0.032372 0.000186 36 H 0.000000 -0.000000 0.000000 -0.007090 -0.031986 0.000056 37 H 0.000000 0.000000 0.000000 0.004462 -0.031105 -0.000059 38 H 0.050288 0.000262 -0.000000 -0.028661 0.006073 -0.007893 39 H 0.000003 -0.000002 -0.000000 -0.011608 -0.000059 0.000500 40 H 0.000000 -0.000000 0.000000 -0.000071 0.000001 0.000001 41 H -0.000001 0.000000 0.000000 -0.000083 0.000001 0.000001 42 H 0.002536 -0.026221 0.000000 -0.000022 0.000008 0.001471 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000029 0.000000 44 H -0.044505 -0.037742 -0.000000 0.000004 0.000000 -0.000120 45 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000003 -0.000057 -0.000002 47 H -0.000000 -0.000000 0.000516 0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000510 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S -0.000183 0.002796 0.309558 -0.000056 0.000004 -0.081371 2 F -0.058540 0.000084 0.000010 0.272050 0.002802 0.000000 3 F 0.000026 -0.000000 0.000000 0.003211 0.003108 -0.000000 4 O -0.056225 -0.002076 -0.002946 0.002933 -0.005430 0.000320 5 N -0.011172 -0.000081 0.000326 -0.000345 0.000781 -0.000004 6 N 0.000042 -0.005075 0.458726 -0.000001 0.000002 0.439905 7 N -0.001233 -0.000001 -0.000016 0.000026 0.000841 0.000000 8 N -0.000628 -0.000000 -0.000000 -0.000146 -0.000156 -0.000000 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.283965 -0.043969 -0.039897 -0.050129 -0.040665 0.000260 11 C -0.064860 0.353582 0.320357 0.000100 -0.002986 0.004023 12 C -0.069236 0.004952 -0.007643 -0.004425 0.003292 -0.000121 13 C 5.210435 -0.010497 0.005363 0.441498 0.513501 0.000011 14 C -0.010497 4.975811 -0.052191 -0.000759 0.000150 0.000240 15 C 0.005363 -0.052191 5.121048 0.000142 -0.000142 -0.069314 16 C 0.441498 -0.000759 0.000142 4.620872 -0.019782 -0.000000 17 C 0.513501 0.000150 -0.000142 -0.019782 4.945684 -0.000000 18 C 0.000011 0.000240 -0.069314 -0.000000 -0.000000 4.692137 19 C -0.079249 -0.000036 -0.000000 0.451936 -0.033094 0.000000 20 C -0.045705 -0.000036 0.000002 -0.030003 0.451799 -0.000000 21 C 0.003479 0.000000 -0.000006 0.002801 -0.000028 -0.000000 22 C -0.000001 -0.000054 -0.067325 0.000000 -0.000000 0.523841 23 C -0.023682 0.000014 0.000000 -0.008081 -0.016936 0.000000 24 C 0.000000 -0.000009 0.012406 0.000000 -0.000000 0.346385 25 C 0.000603 -0.000000 0.000000 -0.000007 0.000749 -0.000000 26 C 0.000000 -0.000000 -0.000063 -0.000000 -0.000000 -0.047852 27 C -0.000000 -0.000003 -0.000155 0.000000 0.000000 -0.041457 28 C -0.000000 0.000000 0.000003 0.000000 0.000000 0.006309 29 C -0.000000 0.000000 -0.000019 0.000000 0.000000 0.006664 30 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000354 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000006 32 H -0.009379 -0.032428 -0.036381 0.000494 0.000241 -0.000085 33 H 0.005738 -0.000119 0.004046 0.000125 -0.000074 0.000996 34 H -0.004425 -0.000049 0.000653 0.001048 -0.000444 -0.000009 35 H -0.000272 0.393900 -0.008968 -0.000020 0.000370 0.000071 36 H 0.007708 0.385465 0.005566 0.000605 0.001318 -0.000002 37 H 0.000007 0.389428 -0.002307 0.000037 0.000011 -0.000061 38 H -0.000173 -0.000060 -0.000001 0.000045 0.000410 -0.000002 39 H -0.036941 0.000347 -0.000021 0.004350 0.374215 -0.000000 40 H 0.004426 0.000000 -0.000000 -0.026842 -0.000138 -0.000000 41 H 0.003095 -0.000001 -0.000000 0.000250 -0.028075 -0.000000 42 H -0.000022 -0.000000 0.000000 0.000007 -0.000000 -0.000000 43 H -0.000000 0.000001 0.002104 -0.000000 0.000000 -0.005638 44 H 0.000007 0.000000 -0.000000 0.000000 0.000014 0.000000 45 H 0.000000 0.000000 -0.000001 -0.000000 -0.000000 -0.008974 46 H 0.000001 0.000001 -0.000331 -0.000000 -0.000000 -0.009391 47 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000147 48 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000141 19 20 21 22 23 24 1 S -0.000001 -0.000000 -0.000001 0.315580 -0.000000 0.003386 2 F -0.037151 -0.000023 0.000248 0.000000 0.002513 0.000000 3 F -0.036118 -0.039836 0.000000 0.000000 0.284425 -0.000000 4 O -0.000048 0.001004 -0.000173 -0.000012 -0.000015 0.000023 5 N -0.000032 0.000004 0.394122 -0.000001 0.000023 -0.000000 6 N 0.000000 0.000000 -0.000000 -0.110050 0.000000 -0.067371 7 N 0.000002 -0.000075 -0.104753 0.000000 0.000004 0.000000 8 N -0.000015 0.000016 0.509417 -0.000000 -0.000002 0.000000 9 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000013 10 C 0.005033 0.005404 -0.002191 0.000034 -0.000172 -0.000002 11 C 0.000057 -0.000063 -0.000007 0.002680 0.000004 -0.000088 12 C -0.000169 -0.000081 -0.034827 -0.000199 0.000007 0.000010 13 C -0.079249 -0.045705 0.003479 -0.000001 -0.023682 0.000000 14 C -0.000036 -0.000036 0.000000 -0.000054 0.000014 -0.000009 15 C -0.000000 0.000002 -0.000006 -0.067325 0.000000 0.012406 16 C 0.451936 -0.030003 0.002801 0.000000 -0.008081 0.000000 17 C -0.033094 0.451799 -0.000028 -0.000000 -0.016936 -0.000000 18 C 0.000000 -0.000000 -0.000000 0.523841 0.000000 0.346385 19 C 5.224429 -0.085239 0.000055 0.000000 0.462817 0.000000 20 C -0.085239 5.068517 0.000030 0.000000 0.512970 -0.000000 21 C 0.000055 0.000030 4.693045 0.000000 -0.000060 -0.000000 22 C 0.000000 0.000000 0.000000 5.423497 -0.000000 -0.071519 23 C 0.462817 0.512970 -0.000060 -0.000000 4.475382 0.000000 24 C 0.000000 -0.000000 -0.000000 -0.071519 0.000000 4.817194 25 C -0.000011 -0.000014 -0.123210 0.000000 -0.000003 0.000000 26 C 0.000000 -0.000000 0.000000 -0.017469 0.000000 0.547371 27 C -0.000000 0.000000 0.000000 0.011181 -0.000000 0.499426 28 C -0.000000 0.000000 0.000000 0.000129 -0.000000 -0.029605 29 C -0.000000 0.000000 0.000000 -0.000210 0.000000 -0.032382 30 C 0.000000 -0.000000 -0.000000 0.000003 0.000000 -0.021485 31 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000913 32 H 0.000105 0.000024 -0.000009 0.000085 -0.000021 0.000003 33 H 0.000002 0.000001 0.001990 -0.000055 -0.000000 -0.000029 34 H 0.000289 0.000004 -0.002056 -0.000047 -0.000008 0.000000 35 H 0.000001 0.000002 -0.000000 0.000024 -0.000000 -0.000022 36 H -0.000121 -0.000024 0.000000 0.000002 -0.000006 -0.000000 37 H -0.000001 0.000002 0.000000 -0.000055 -0.000000 0.000001 38 H 0.000006 -0.000058 0.001042 0.000001 -0.000005 -0.000001 39 H 0.000166 -0.026185 -0.000000 0.000000 0.002670 -0.000000 40 H 0.366798 0.004652 0.000002 0.000000 -0.026781 -0.000000 41 H 0.004844 0.376587 0.000000 0.000000 -0.032500 -0.000000 42 H -0.000027 0.000005 0.393861 -0.000000 -0.000002 -0.000000 43 H -0.000000 -0.000000 -0.000000 0.366945 0.000000 -0.005349 44 H 0.000000 0.000001 0.005510 -0.000000 -0.000000 0.000000 45 H -0.000000 -0.000000 -0.000000 0.004305 0.000000 -0.033380 46 H 0.000000 -0.000000 -0.000000 0.000610 0.000000 -0.039700 47 H -0.000000 0.000000 -0.000000 0.000003 0.000000 0.002240 48 H -0.000000 0.000000 0.000000 0.000001 -0.000000 0.002492 25 26 27 28 29 30 1 S 0.000000 0.000207 0.000137 0.000000 0.000016 -0.000001 2 F -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000184 0.000000 -0.000106 -0.000000 -0.000000 0.000000 5 N -0.111979 0.000000 0.000000 0.000000 0.000000 -0.000000 6 N -0.000000 0.004292 -0.006184 -0.000112 0.000766 -0.000008 7 N 0.470448 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 N 0.462457 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 N 0.000000 -0.000093 -0.000092 0.000165 0.000190 -0.097201 10 C 0.000489 -0.000000 -0.000002 -0.000000 0.000000 0.000000 11 C 0.000007 0.000003 -0.000017 -0.000000 -0.000000 0.000000 12 C 0.007807 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 C 0.000603 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C -0.000000 -0.000000 -0.000003 0.000000 0.000000 0.000000 15 C 0.000000 -0.000063 -0.000155 0.000003 -0.000019 0.000000 16 C -0.000007 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000749 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.047852 -0.041457 0.006309 0.006664 0.000354 19 C -0.000011 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000014 -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.123210 0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.017469 0.011181 0.000129 -0.000210 0.000003 23 C -0.000003 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.547371 0.499426 -0.029605 -0.032382 -0.021485 25 C 4.680023 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 4.946686 -0.058895 0.511579 -0.047129 -0.041958 27 C -0.000000 -0.058895 4.980085 -0.046013 0.490104 -0.039506 28 C -0.000000 0.511579 -0.046013 4.851389 -0.028621 0.538653 29 C -0.000000 -0.047129 0.490104 -0.028621 4.877328 0.534598 30 C -0.000000 -0.041958 -0.039506 0.538653 0.534598 4.912576 31 C 0.000000 0.004808 0.004479 -0.038461 -0.038574 0.241736 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000102 -0.000001 -0.000004 -0.000000 0.000000 0.000000 34 H -0.000274 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000005 -0.000000 0.000000 0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 38 H -0.000349 -0.000000 0.000001 0.000000 0.000000 -0.000000 39 H 0.000025 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 42 H 0.004973 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002374 -0.000176 0.000090 0.000002 -0.000000 44 H 0.405216 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 45 H -0.000000 0.376856 0.004098 -0.029643 0.000460 0.003051 46 H -0.000000 0.004091 0.378989 0.000394 -0.032332 0.003327 47 H 0.000000 -0.025149 0.000481 0.381649 0.003345 -0.037950 48 H 0.000000 0.000423 -0.025470 0.003412 0.382328 -0.038849 31 32 33 34 35 36 1 S -0.000000 -0.001514 -0.001627 0.001364 0.000195 -0.000156 2 F 0.000000 0.013347 0.000155 0.010776 -0.000002 0.000008 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003020 -0.000348 0.003290 0.007051 -0.000332 5 N -0.000000 -0.000002 -0.035349 -0.032547 -0.000002 -0.000001 6 N -0.000000 0.003611 0.001989 0.000158 0.006670 0.000223 7 N -0.000000 0.000004 0.000324 0.003672 0.000001 0.000000 8 N -0.000000 -0.000000 -0.000193 0.000226 0.000000 -0.000000 9 N 0.918065 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.034292 -0.037135 -0.027286 -0.007223 -0.007090 11 C 0.000000 0.386807 -0.008279 -0.002058 -0.032372 -0.031986 12 C 0.000000 -0.004331 0.384151 0.376035 0.000186 0.000056 13 C -0.000000 -0.009379 0.005738 -0.004425 -0.000272 0.007708 14 C -0.000000 -0.032428 -0.000119 -0.000049 0.393900 0.385465 15 C 0.000000 -0.036381 0.004046 0.000653 -0.008968 0.005566 16 C 0.000000 0.000494 0.000125 0.001048 -0.000020 0.000605 17 C -0.000000 0.000241 -0.000074 -0.000444 0.000370 0.001318 18 C -0.000006 -0.000085 0.000996 -0.000009 0.000071 -0.000002 19 C 0.000000 0.000105 0.000002 0.000289 0.000001 -0.000121 20 C 0.000000 0.000024 0.000001 0.000004 0.000002 -0.000024 21 C -0.000000 -0.000009 0.001990 -0.002056 -0.000000 0.000000 22 C -0.000000 0.000085 -0.000055 -0.000047 0.000024 0.000002 23 C 0.000000 -0.000021 -0.000000 -0.000008 -0.000000 -0.000006 24 C 0.000913 0.000003 -0.000029 0.000000 -0.000022 -0.000000 25 C 0.000000 0.000000 0.000102 -0.000274 -0.000000 -0.000000 26 C 0.004808 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004479 0.000000 -0.000004 0.000000 -0.000005 0.000000 28 C -0.038461 0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 C -0.038574 0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.241736 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.648342 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.560499 0.000215 0.001811 0.004160 -0.002816 33 H -0.000000 0.000215 0.513450 -0.019371 0.000014 -0.000000 34 H -0.000000 0.001811 -0.019371 0.510702 -0.000002 -0.000002 35 H -0.000000 0.004160 0.000014 -0.000002 0.536121 -0.025432 36 H -0.000000 -0.002816 -0.000000 -0.000002 -0.025432 0.557886 37 H 0.000000 -0.004068 0.000000 -0.000007 -0.026360 -0.026041 38 H -0.000000 -0.000166 0.000499 0.000107 -0.000147 -0.000044 39 H 0.000000 -0.000016 -0.000017 -0.000033 0.000046 0.000017 40 H 0.000000 0.000005 -0.000000 -0.000000 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000002 42 H -0.000000 -0.000005 -0.000035 0.001247 0.000000 -0.000000 43 H 0.000000 -0.000002 -0.000006 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000002 0.000004 -0.000000 -0.000000 45 H -0.000184 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000172 0.000000 0.000035 -0.000000 0.000097 -0.000000 47 H -0.004078 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.004200 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000970 0.000009 0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000001 -0.000017 -0.000557 0.000000 0.000930 3 F 0.000000 0.000000 -0.000020 -0.001607 -0.001018 -0.000000 4 O 0.000181 0.291678 0.019265 0.000000 0.000003 0.000000 5 N 0.000001 -0.007293 0.000052 0.000000 -0.000001 -0.039565 6 N -0.000294 0.000015 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.050288 0.000003 0.000000 -0.000001 0.002536 8 N 0.000000 0.000262 -0.000002 -0.000000 0.000000 -0.026221 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004462 -0.028661 -0.011608 -0.000071 -0.000083 -0.000022 11 C -0.031105 0.006073 -0.000059 0.000001 0.000001 0.000008 12 C -0.000059 -0.007893 0.000500 0.000001 0.000001 0.001471 13 C 0.000007 -0.000173 -0.036941 0.004426 0.003095 -0.000022 14 C 0.389428 -0.000060 0.000347 0.000000 -0.000001 -0.000000 15 C -0.002307 -0.000001 -0.000021 -0.000000 -0.000000 0.000000 16 C 0.000037 0.000045 0.004350 -0.026842 0.000250 0.000007 17 C 0.000011 0.000410 0.374215 -0.000138 -0.028075 -0.000000 18 C -0.000061 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000166 0.366798 0.004844 -0.000027 20 C 0.000002 -0.000058 -0.026185 0.004652 0.376587 0.000005 21 C 0.000000 0.001042 -0.000000 0.000002 0.000000 0.393861 22 C -0.000055 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.002670 -0.026781 -0.032500 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000349 0.000025 -0.000000 0.000000 0.004973 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.004068 -0.000166 -0.000016 0.000005 0.000000 -0.000005 33 H 0.000000 0.000499 -0.000017 -0.000000 -0.000000 -0.000035 34 H -0.000007 0.000107 -0.000033 -0.000000 0.000000 0.001247 35 H -0.026360 -0.000147 0.000046 0.000000 -0.000000 0.000000 36 H -0.026041 -0.000044 0.000017 -0.000001 -0.000002 -0.000000 37 H 0.556202 0.000003 0.000007 0.000000 0.000000 0.000000 38 H 0.000003 0.347107 -0.000407 -0.000000 0.000001 -0.000016 39 H 0.000007 -0.000407 0.518003 0.000008 -0.003912 0.000000 40 H 0.000000 -0.000000 0.000008 0.497697 -0.000093 0.000009 41 H 0.000000 0.000001 -0.003912 -0.000093 0.513186 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000009 -0.000000 0.457339 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000025 -0.000002 -0.000000 -0.000000 -0.000082 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.027268 0.000000 -0.000014 0.000104 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000464 -0.000000 -0.000000 5 N 0.000000 0.004529 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003634 -0.000000 0.000015 0.015553 0.000001 -0.000004 7 N 0.000000 -0.044505 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.037742 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000516 0.000510 10 C 0.000000 0.000004 -0.000000 0.000003 0.000000 -0.000000 11 C -0.000029 0.000000 0.000000 -0.000057 0.000000 0.000000 12 C 0.000000 -0.000120 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000007 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000001 -0.000000 -0.000000 15 C 0.002104 -0.000000 -0.000001 -0.000331 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000014 -0.000000 -0.000000 0.000000 0.000000 18 C -0.005638 0.000000 -0.008974 -0.009391 -0.000147 -0.000141 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005510 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.366945 -0.000000 0.004305 0.000610 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005349 0.000000 -0.033380 -0.039700 0.002240 0.002492 25 C 0.000000 0.405216 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002374 -0.000000 0.376856 0.004091 -0.025149 0.000423 27 C -0.000176 0.000000 0.004098 0.378989 0.000481 -0.025470 28 C 0.000090 -0.000000 -0.029643 0.000394 0.381649 0.003412 29 C 0.000002 -0.000000 0.000460 -0.032332 0.003345 0.382328 30 C -0.000000 -0.000000 0.003051 0.003327 -0.037950 -0.038849 31 C 0.000000 0.000000 -0.000184 -0.000172 -0.004078 -0.004200 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000002 -0.000000 0.000035 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000097 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000082 -0.000000 -0.000000 0.000000 0.000000 43 H 0.459167 -0.000000 0.001691 -0.000008 -0.000001 0.000000 44 H -0.000000 0.489579 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001691 -0.000000 0.527778 -0.000115 -0.003671 0.000013 46 H -0.000008 -0.000000 -0.000115 0.519457 0.000012 -0.003783 47 H -0.000001 0.000000 -0.003671 0.000012 0.507998 -0.000114 48 H 0.000000 0.000000 0.000013 -0.003783 -0.000114 0.509596 Mulliken charges: 1 1 S 0.282169 2 F -0.305132 3 F -0.304471 4 O -0.589631 5 N -0.275420 6 N -0.458785 7 N -0.327142 8 N -0.514379 9 N -0.518765 10 C 0.242930 11 C -0.132282 12 C -0.104437 13 C -0.007482 14 C -0.359328 15 C 0.047414 16 C 0.338065 17 C -0.151340 18 C 0.243058 19 C -0.245229 20 C -0.193683 21 C 0.261718 22 C -0.381925 23 C 0.367446 24 C 0.069080 25 C 0.202766 26 C -0.160080 27 C -0.150896 28 C -0.121316 29 C -0.116532 30 C 0.042659 31 C 0.267333 32 H 0.151083 33 H 0.188812 34 H 0.177229 35 H 0.151914 36 H 0.135200 37 H 0.139046 38 H 0.347748 39 H 0.159567 40 H 0.182490 41 H 0.167717 42 H 0.203613 43 H 0.202468 44 H 0.177611 45 H 0.157716 46 H 0.162750 47 H 0.174863 48 H 0.173787 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.282169 2 F -0.305132 3 F -0.304471 4 O -0.241883 5 N -0.275420 6 N -0.458785 7 N -0.327142 8 N -0.514379 9 N -0.518765 10 C 0.242930 11 C 0.018802 12 C 0.261605 13 C -0.007482 14 C 0.066832 15 C 0.047414 16 C 0.338065 17 C 0.008226 18 C 0.243058 19 C -0.062739 20 C -0.025966 21 C 0.465331 22 C -0.179457 23 C 0.367446 24 C 0.069080 25 C 0.380377 26 C -0.002364 27 C 0.011854 28 C 0.053546 29 C 0.057254 30 C 0.042659 31 C 0.267333 Electronic spatial extent (au): = 17328.5474 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9687 Y= -3.3655 Z= 5.4686 Tot= 8.1191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.1280 YY= -189.4663 ZZ= -165.4978 XY= -5.2472 XZ= 26.2865 YZ= -6.6732 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0973 YY= 12.5644 ZZ= 36.5329 XY= -5.2472 XZ= 26.2865 YZ= -6.6732 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -596.3703 YYY= 10.8140 ZZZ= -37.0939 XYY= 12.3715 XXY= -156.1057 XXZ= 229.7814 XZZ= -32.2770 YZZ= 15.2203 YYZ= -34.0970 XYZ= 20.2408 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25598.3406 YYYY= -2850.8258 ZZZZ= -1913.6384 XXXY= -694.3656 XXXZ= 1678.2904 YYYX= 397.5543 YYYZ= 89.6010 ZZZX= 49.8205 ZZZY= 174.8807 XXYY= -3867.6700 XXZZ= -3387.8050 YYZZ= -783.7366 XXYZ= 83.9174 YYXZ= 59.8157 ZZXY= -32.8545 N-N= 3.102882440143D+03 E-N=-1.040638702207D+04 KE= 1.781640417909D+03 MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jun 19 15:20:05 2023. Job cpu time: 2 days 9 hours 7 minutes 42.2 seconds. Elapsed time: 0 days 14 hours 17 minutes 52.6 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1